Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81312/Gau-606.inp" -scrdir="/home/scan-user-1/run/81312/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 607. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5486227.cx1b/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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=3,69=1/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70185 0.66257 0.10284 C -1.51338 -0.40355 0.10284 H -1.15977 1.65133 0.10286 H -1.13781 -1.42384 0.10283 H -2.59306 -0.28809 0.10285 C 0.76959 0.66257 0.10284 C 1.58112 -0.40355 0.10285 H 1.22751 1.65133 0.10282 H 2.66081 -0.28809 0.10284 H 1.20556 -1.42384 0.10286 C -0.57664 -1.62079 -1.47223 C 0.74522 -1.72443 -1.46947 H -1.09676 -0.66434 -1.61672 H -1.24009 -2.48442 -1.33024 H 1.26533 -2.68088 -1.325 H 1.40866 -0.86079 -1.61146 Add virtual bond connecting atoms C11 and H4 Dist= 3.18D+00. Add virtual bond connecting atoms C12 and H10 Dist= 3.15D+00. Add virtual bond connecting atoms H13 and C2 Dist= 3.38D+00. Add virtual bond connecting atoms H14 and H4 Dist= 3.37D+00. Add virtual bond connecting atoms H16 and C7 Dist= 3.37D+00. 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(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4714 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.7884 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.6836 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.7858 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3398 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0858 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.7826 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.6657 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8715 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 127.2785 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.85 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.5129 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.1749 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 88.5639 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 116.3123 calculate D2E/DX2 analytically ! ! A8 A(4,2,13) 77.4477 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 104.3087 calculate D2E/DX2 analytically ! ! A10 A(2,4,11) 102.999 calculate D2E/DX2 analytically ! ! A11 A(2,4,14) 122.5187 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 127.2785 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 114.85 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.8715 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 121.1749 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 122.5129 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 98.3662 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 116.3123 calculate D2E/DX2 analytically ! ! A19 A(9,7,16) 97.092 calculate D2E/DX2 analytically ! ! A20 A(10,7,16) 74.0903 calculate D2E/DX2 analytically ! ! A21 A(7,10,12) 105.3554 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 109.8461 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 82.1458 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 105.2706 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 84.3821 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 79.2329 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(2,13,11) 96.3628 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 97.8059 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 105.8894 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -74.1106 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9988 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 179.9989 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,11) -73.7664 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,14) -107.8811 calculate D2E/DX2 analytically ! ! D13 D(5,2,4,11) 106.2336 calculate D2E/DX2 analytically ! ! D14 D(5,2,4,14) 72.1188 calculate D2E/DX2 analytically ! ! D15 D(13,2,4,11) 6.3084 calculate D2E/DX2 analytically ! ! D16 D(13,2,4,14) -27.8064 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) 114.3021 calculate D2E/DX2 analytically ! ! D18 D(4,2,13,11) -9.5055 calculate D2E/DX2 analytically ! ! D19 D(5,2,13,11) -123.8276 calculate D2E/DX2 analytically ! ! D20 D(2,4,11,12) 111.8679 calculate D2E/DX2 analytically ! ! D21 D(2,4,11,13) -10.1546 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) 179.9999 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) -0.0002 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,16) 76.4182 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 179.9999 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) -103.5817 calculate D2E/DX2 analytically ! ! D28 D(6,7,10,12) 78.2111 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -101.789 calculate D2E/DX2 analytically ! ! D30 D(16,7,10,12) -11.659 calculate D2E/DX2 analytically ! ! D31 D(6,7,16,12) -104.1764 calculate D2E/DX2 analytically ! ! D32 D(9,7,16,12) 132.7613 calculate D2E/DX2 analytically ! ! D33 D(10,7,16,12) 17.3566 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,11) -102.4963 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,15) 135.0849 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,16) 18.7293 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,10) -6.5315 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,15) 86.6083 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,16) -93.3913 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,10) 86.8614 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,10) -93.1399 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! ! D46 D(4,11,13,2) 6.0318 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,2) -102.5534 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,2) 77.4478 calculate D2E/DX2 analytically ! ! D49 D(10,12,16,7) -10.9886 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,7) 90.343 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,7) -89.6566 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.701848 0.662571 0.102845 2 6 0 -1.513380 -0.403545 0.102839 3 1 0 -1.159768 1.651335 0.102856 4 1 0 -1.137813 -1.423835 0.102826 5 1 0 -2.593063 -0.288090 0.102846 6 6 0 0.769590 0.662571 0.102838 7 6 0 1.581122 -0.403545 0.102846 8 1 0 1.227510 1.651335 0.102824 9 1 0 2.660805 -0.288090 0.102838 10 1 0 1.205555 -1.423835 0.102862 11 6 0 -0.576640 -1.620788 -1.472229 12 6 0 0.745217 -1.724426 -1.469471 13 1 0 -1.096757 -0.664341 -1.616716 14 1 0 -1.240087 -2.484418 -1.330236 15 1 0 1.265334 -2.680876 -1.325003 16 1 0 1.408664 -0.860795 -1.611460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.089654 2.085084 0.000000 4 H 2.131468 1.087218 3.075248 0.000000 5 H 2.116707 1.085838 2.411577 1.845987 0.000000 6 C 1.471438 2.519634 2.167966 2.826885 3.494452 7 C 2.519634 3.094502 3.425640 2.904066 4.175781 8 H 2.167966 3.425640 2.387278 3.879616 4.284641 9 H 3.494452 4.175781 4.284641 3.964772 5.253868 10 H 2.826885 2.904066 3.879616 2.343368 3.964772 11 C 2.776736 2.200000 3.678004 1.683598 2.884945 12 C 3.203737 3.052564 4.182934 2.471492 3.959716 13 H 2.207609 1.788424 2.885005 1.880251 2.310279 14 H 3.499566 2.541343 4.377746 1.785767 2.950953 15 H 4.133665 3.866034 5.166038 3.064957 4.759349 16 H 3.116688 3.418514 3.980768 3.120951 4.390974 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085084 0.000000 9 H 2.116707 1.085838 2.411577 0.000000 10 H 2.131468 1.087218 3.075248 1.845987 0.000000 11 C 3.083326 2.935724 4.054939 3.839006 2.386613 12 C 2.858409 2.217125 3.755061 2.864384 1.665682 13 H 2.863706 3.193109 3.704240 4.149423 2.972276 14 H 3.999505 3.787212 5.024654 4.700480 3.026511 15 H 3.669213 2.706420 4.561597 3.116326 1.903292 16 H 2.380730 1.782600 3.046700 2.198787 1.815811 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 -1.461651 -0.305133 -0.168785 2 6 0 -0.865790 -1.359258 0.404763 3 1 0 -2.398832 -0.475357 -0.697994 4 1 0 0.070475 -1.275539 0.951062 5 1 0 -1.301210 -2.352191 0.345281 6 6 0 -0.994232 1.090086 -0.172099 7 6 0 0.117203 1.574957 0.397812 8 1 0 -1.640476 1.788261 -0.703388 9 1 0 0.367732 2.629538 0.333463 10 1 0 0.814848 0.946454 0.945824 11 6 0 1.206401 -1.067164 -0.273991 12 6 0 1.707884 0.159030 -0.219057 13 1 0 0.348729 -1.329867 -0.907692 14 1 0 1.615051 -1.902370 0.310490 15 1 0 2.565567 0.421728 0.414629 16 1 0 1.299231 0.994236 -0.803535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3220977 3.8221745 2.2189840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8075605272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724344. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.491607178 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700410. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.28D-02 8.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-03 2.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.88D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-07 1.07D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-09 9.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-11 5.31D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.42D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17310 -11.17168 -11.16871 -11.16747 -11.16153 Alpha occ. eigenvalues -- -11.15974 -1.11137 -1.03097 -1.01467 -0.84384 Alpha occ. eigenvalues -- -0.82525 -0.70024 -0.67706 -0.64758 -0.63244 Alpha occ. eigenvalues -- -0.58904 -0.57723 -0.52149 -0.50303 -0.49792 Alpha occ. eigenvalues -- -0.43366 -0.31231 -0.29328 Alpha virt. eigenvalues -- 0.12516 0.19029 0.26559 0.28701 0.29676 Alpha virt. eigenvalues -- 0.31814 0.32459 0.33100 0.33631 0.38382 Alpha virt. eigenvalues -- 0.40370 0.42201 0.44920 0.50328 0.52758 Alpha virt. eigenvalues -- 0.59131 0.70192 0.78663 0.89395 0.92555 Alpha virt. eigenvalues -- 0.97131 0.98334 1.03535 1.05297 1.06414 Alpha virt. eigenvalues -- 1.07760 1.10261 1.14522 1.18985 1.19254 Alpha virt. eigenvalues -- 1.22102 1.28370 1.29797 1.30992 1.32135 Alpha virt. eigenvalues -- 1.32492 1.35362 1.37873 1.41259 1.42406 Alpha virt. eigenvalues -- 1.47391 1.55546 1.64613 1.70431 1.72476 Alpha virt. eigenvalues -- 1.76085 1.81814 1.92038 2.04948 2.22542 Alpha virt. eigenvalues -- 2.34235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251735 0.513926 0.404722 -0.049707 -0.047024 0.350279 2 C 0.513926 5.488792 -0.042951 0.423079 0.388086 -0.083894 3 H 0.404722 -0.042951 0.451341 0.001858 -0.002441 -0.035939 4 H -0.049707 0.423079 0.001858 0.463422 -0.019990 -0.000001 5 H -0.047024 0.388086 -0.002441 -0.019990 0.449407 0.002231 6 C 0.350279 -0.083894 -0.035939 -0.000001 0.002231 5.234622 7 C -0.082762 0.000160 0.001962 0.002602 -0.000116 0.511782 8 H -0.036270 0.001987 -0.000920 0.000058 -0.000042 0.405068 9 H 0.002250 -0.000123 -0.000041 -0.000059 0.000001 -0.046844 10 H -0.000774 0.003042 0.000056 0.002491 -0.000060 -0.048225 11 C -0.046656 -0.140641 0.000105 -0.059869 0.001900 0.000493 12 C 0.004399 -0.023669 -0.000047 -0.011947 0.000455 -0.037774 13 H -0.025195 -0.040822 -0.000005 -0.023507 0.001015 0.001865 14 H 0.002103 -0.009336 -0.000015 -0.004687 0.000049 -0.000105 15 H -0.000170 0.000114 0.000000 -0.000126 -0.000001 0.001479 16 H 0.001553 0.001114 -0.000015 0.000369 -0.000008 -0.015953 7 8 9 10 11 12 1 C -0.082762 -0.036270 0.002250 -0.000774 -0.046656 0.004399 2 C 0.000160 0.001987 -0.000123 0.003042 -0.140641 -0.023669 3 H 0.001962 -0.000920 -0.000041 0.000056 0.000105 -0.000047 4 H 0.002602 0.000058 -0.000059 0.002491 -0.059869 -0.011947 5 H -0.000116 -0.000042 0.000001 -0.000060 0.001900 0.000455 6 C 0.511782 0.405068 -0.046844 -0.048225 0.000493 -0.037774 7 C 5.475223 -0.043403 0.386959 0.424801 -0.030129 -0.121490 8 H -0.043403 0.452860 -0.002484 0.001916 -0.000112 -0.000115 9 H 0.386959 -0.002484 0.451493 -0.020070 0.000749 0.001285 10 H 0.424801 0.001916 -0.020070 0.465673 -0.016771 -0.069060 11 C -0.030129 -0.000112 0.000749 -0.016771 5.560833 0.515153 12 C -0.121490 -0.000115 0.001285 -0.069060 0.515153 5.545789 13 H 0.002002 -0.000002 -0.000018 0.000739 0.417366 -0.045172 14 H 0.000292 0.000000 -0.000004 -0.000194 0.391938 -0.047354 15 H -0.004249 -0.000006 0.000046 -0.000872 -0.048552 0.387317 16 H -0.043305 -0.000167 0.000458 -0.030249 -0.045229 0.418847 13 14 15 16 1 C -0.025195 0.002103 -0.000170 0.001553 2 C -0.040822 -0.009336 0.000114 0.001114 3 H -0.000005 -0.000015 0.000000 -0.000015 4 H -0.023507 -0.004687 -0.000126 0.000369 5 H 0.001015 0.000049 -0.000001 -0.000008 6 C 0.001865 -0.000105 0.001479 -0.015953 7 C 0.002002 0.000292 -0.004249 -0.043305 8 H -0.000002 0.000000 -0.000006 -0.000167 9 H -0.000018 -0.000004 0.000046 0.000458 10 H 0.000739 -0.000194 -0.000872 -0.030249 11 C 0.417366 0.391938 -0.048552 -0.045229 12 C -0.045172 -0.047354 0.387317 0.418847 13 H 0.443929 -0.020103 0.001859 -0.002224 14 H -0.020103 0.472353 -0.001931 0.001756 15 H 0.001859 -0.001931 0.472814 -0.021233 16 H -0.002224 0.001756 -0.021233 0.453897 Mulliken charges: 1 1 C -0.242409 2 C -0.478862 3 H 0.222329 4 H 0.276012 5 H 0.226537 6 C -0.239084 7 C -0.480330 8 H 0.221631 9 H 0.226402 10 H 0.287557 11 C -0.500578 12 C -0.516617 13 H 0.288273 14 H 0.215236 15 H 0.213512 16 H 0.280389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020080 2 C 0.023688 6 C -0.017452 7 C 0.033630 11 C 0.002931 12 C -0.022716 APT charges: 1 1 C -0.619752 2 C -0.842537 3 H 0.578688 4 H 0.306736 5 H 0.612134 6 C -0.608925 7 C -0.829782 8 H 0.576469 9 H 0.604497 10 H 0.319609 11 C -0.857397 12 C -0.904585 13 H 0.305314 14 H 0.509868 15 H 0.537839 16 H 0.311823 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041064 2 C 0.076333 6 C -0.032456 7 C 0.094324 11 C -0.042215 12 C -0.054923 Electronic spatial extent (au): = 605.4360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2056 Y= -0.0573 Z= 0.1461 Tot= 0.2587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8735 YY= -35.2338 ZZ= -42.4115 XY= 2.1587 XZ= 5.3240 YZ= -1.7498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3673 YY= 4.2725 ZZ= -2.9052 XY= 2.1587 XZ= 5.3240 YZ= -1.7498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9233 YYY= -0.5009 ZZZ= -0.1624 XYY= 0.0983 XXY= 2.3886 XXZ= 1.3300 XZZ= 0.3545 YZZ= -0.1597 YYZ= 0.0758 XYZ= -0.6070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.0038 YYYY= -328.2456 ZZZZ= -83.3322 XXXY= 8.7363 XXXZ= 28.3421 YYYX= 9.0211 YYYZ= -7.9811 ZZZX= 8.3781 ZZZY= -2.5598 XXYY= -122.5737 XXZZ= -85.4776 YYZZ= -77.5188 XXYZ= -4.1643 YYXZ= 7.6276 ZZXY= 1.1330 N-N= 2.288075605272D+02 E-N=-9.956529782828D+02 KE= 2.314818543451D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.261 6.287 72.991 12.519 -4.240 32.929 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 -0.005499373 0.008842654 0.020272648 2 6 -0.004174792 0.023882920 0.058531169 3 1 0.004697178 -0.009271407 -0.001530156 4 1 -0.016018544 0.025351357 0.041222710 5 1 0.007809043 -0.000538811 -0.004188324 6 6 0.003513243 0.006737783 0.011945057 7 6 0.001939065 0.022725355 0.056058447 8 1 -0.004733487 -0.009391642 -0.002342482 9 1 -0.007644802 -0.000359462 -0.003515810 10 1 0.016194014 0.025835772 0.044299557 11 6 -0.002816750 -0.019785007 -0.075541941 12 6 0.003593074 -0.023693752 -0.066165025 13 1 0.020607338 -0.038116845 -0.035704343 14 1 0.013545720 0.008420844 -0.007483889 15 1 -0.010001795 0.011301176 -0.000901620 16 1 -0.021009133 -0.031940934 -0.034955999 ------------------------------------------------------------------- Cartesian Forces: Max 0.075541941 RMS 0.025697048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061483812 RMS 0.012812905 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00426 0.00835 0.01318 0.01439 0.01663 Eigenvalues --- 0.01747 0.01924 0.02047 0.02337 0.02463 Eigenvalues --- 0.02553 0.02653 0.02894 0.03533 0.03720 Eigenvalues --- 0.04841 0.05122 0.06060 0.07034 0.07329 Eigenvalues --- 0.08598 0.09084 0.09994 0.11502 0.12350 Eigenvalues --- 0.15034 0.15492 0.19027 0.26185 0.26864 Eigenvalues --- 0.28301 0.30293 0.32908 0.34116 0.34280 Eigenvalues --- 0.36036 0.36040 0.37064 0.37071 0.59065 Eigenvalues --- 0.59958 0.66143 Eigenvectors required to have negative eigenvalues: A9 D9 D13 D3 D11 1 0.31599 -0.26636 0.26304 0.26278 0.24707 D10 D40 A10 D14 D7 1 -0.19191 -0.18695 0.17677 0.17414 -0.16688 RFO step: Lambda0=5.443963619D-03 Lambda=-9.14672851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.05081801 RMS(Int)= 0.00241280 Iteration 2 RMS(Cart)= 0.00233252 RMS(Int)= 0.00090289 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00090288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 -0.00674 0.00000 -0.00090 -0.00124 2.53070 R2 2.05915 -0.01039 0.00000 -0.00551 -0.00551 2.05364 R3 2.78061 -0.00975 0.00000 -0.01356 -0.01341 2.76721 R4 2.05454 -0.00157 0.00000 -0.00803 -0.00789 2.04665 R5 2.05194 -0.00782 0.00000 -0.00470 -0.00470 2.04723 R6 3.37963 0.05950 0.00000 0.02043 0.02047 3.40010 R7 3.18154 0.04093 0.00000 0.09989 0.10078 3.28232 R8 3.37461 0.02133 0.00000 0.09729 0.09762 3.47223 R9 2.53194 -0.00727 0.00000 -0.00269 -0.00221 2.52973 R10 2.05915 -0.01051 0.00000 -0.00507 -0.00507 2.05408 R11 2.05194 -0.00764 0.00000 -0.00408 -0.00408 2.04786 R12 2.05454 -0.00686 0.00000 -0.00641 -0.00651 2.04804 R13 3.36863 0.06148 0.00000 0.12147 0.12134 3.48996 R14 3.14768 0.05516 0.00000 0.04776 0.04743 3.19512 R15 2.50562 -0.00846 0.00000 0.00149 0.00136 2.50697 R16 2.07542 -0.01997 0.00000 -0.01184 -0.01264 2.06278 R17 2.07542 -0.02155 0.00000 -0.01112 -0.01227 2.06315 R18 2.07542 -0.01470 0.00000 -0.00847 -0.00847 2.06695 R19 2.07542 -0.01517 0.00000 -0.01467 -0.01429 2.06113 A1 2.05725 0.00142 0.00000 0.00414 0.00444 2.06168 A2 2.22143 -0.00209 0.00000 -0.01448 -0.01624 2.20519 A3 2.00451 0.00067 0.00000 0.01033 0.01068 2.01519 A4 2.13825 0.00567 0.00000 -0.00066 -0.00481 2.13344 A5 2.11490 -0.00437 0.00000 0.00543 0.00731 2.12221 A6 1.54573 0.01628 0.00000 0.07402 0.07462 1.62035 A7 2.03003 -0.00130 0.00000 -0.00477 -0.00255 2.02748 A8 1.35172 -0.01532 0.00000 0.06182 0.06298 1.41470 A9 1.82053 -0.00133 0.00000 -0.15448 -0.15504 1.66549 A10 1.79767 0.01095 0.00000 -0.07217 -0.07260 1.72507 A11 2.13835 0.00435 0.00000 -0.06653 -0.06677 2.07158 A12 2.22143 -0.00206 0.00000 -0.01029 -0.01102 2.21041 A13 2.00451 0.00067 0.00000 0.00609 0.00613 2.01064 A14 2.05725 0.00139 0.00000 0.00420 0.00429 2.06154 A15 2.11490 -0.00308 0.00000 0.00013 0.00021 2.11511 A16 2.13825 0.00468 0.00000 0.00268 0.00267 2.14093 A17 1.71681 0.01117 0.00000 -0.01707 -0.01707 1.69975 A18 2.03003 -0.00161 0.00000 -0.00282 -0.00292 2.02711 A19 1.69458 0.00025 0.00000 0.02968 0.03000 1.72458 A20 1.29312 -0.01017 0.00000 -0.00317 -0.00349 1.28963 A21 1.83880 0.00877 0.00000 0.01202 0.01168 1.85048 A22 1.91718 -0.00619 0.00000 -0.04077 -0.04057 1.87660 A23 1.43372 -0.00264 0.00000 0.03031 0.03032 1.46404 A24 2.14180 -0.00082 0.00000 0.00219 0.00193 2.14373 A25 2.14183 0.00348 0.00000 -0.00555 -0.00611 2.13572 A26 1.99956 -0.00267 0.00000 0.00336 0.00418 2.00373 A27 1.83732 -0.00467 0.00000 -0.00499 -0.00590 1.83142 A28 1.47275 0.00421 0.00000 -0.02537 -0.02526 1.44749 A29 1.38287 -0.00508 0.00000 0.03154 0.03169 1.41457 A30 2.14180 0.00059 0.00000 -0.01112 -0.01105 2.13074 A31 2.14183 -0.00333 0.00000 0.01345 0.01277 2.15461 A32 1.99956 0.00274 0.00000 -0.00233 -0.00172 1.99783 A33 1.68185 0.00698 0.00000 -0.02334 -0.02460 1.65724 A34 1.70704 0.00758 0.00000 -0.02505 -0.02563 1.68140 D1 3.14159 -0.00408 0.00000 0.00044 0.00001 -3.14158 D2 0.00000 -0.00328 0.00000 0.01143 0.01124 0.01124 D3 1.84812 0.00464 0.00000 -0.12370 -0.12396 1.72415 D4 0.00000 0.00030 0.00000 0.05380 0.05358 0.05358 D5 3.14159 0.00110 0.00000 0.06479 0.06481 -3.07678 D6 -1.29347 0.00901 0.00000 -0.07034 -0.07039 -1.36387 D7 -0.00002 -0.00298 0.00000 0.07804 0.07732 0.07730 D8 3.14157 -0.00548 0.00000 0.03986 0.03898 -3.10264 D9 3.14157 0.00129 0.00000 0.13002 0.12965 -3.01196 D10 -0.00002 -0.00122 0.00000 0.09184 0.09130 0.09128 D11 -1.28747 -0.00883 0.00000 -0.12696 -0.12532 -1.41279 D12 -1.88288 0.00132 0.00000 -0.07419 -0.07523 -1.95811 D13 1.85413 -0.00960 0.00000 -0.13745 -0.13597 1.71815 D14 1.25871 0.00055 0.00000 -0.08468 -0.08589 1.17283 D15 0.11010 -0.00119 0.00000 0.00693 0.00793 0.11803 D16 -0.48531 0.00896 0.00000 0.05970 0.05802 -0.42729 D17 1.99495 0.00233 0.00000 -0.05191 -0.04912 1.94583 D18 -0.16590 -0.00168 0.00000 -0.01906 -0.02103 -0.18693 D19 -2.16120 0.00225 0.00000 -0.04512 -0.04486 -2.20606 D20 1.95246 -0.00456 0.00000 -0.00500 -0.00778 1.94468 D21 -0.17723 -0.00241 0.00000 -0.01505 -0.01682 -0.19405 D22 3.14159 -0.00055 0.00000 -0.04015 -0.04066 3.10093 D23 0.00000 -0.00215 0.00000 -0.05039 -0.05080 -0.05080 D24 1.33375 -0.00729 0.00000 -0.06475 -0.06565 1.26810 D25 0.00000 0.00202 0.00000 -0.00095 -0.00132 -0.00132 D26 3.14159 0.00042 0.00000 -0.01120 -0.01146 3.13013 D27 -1.80784 -0.00471 0.00000 -0.02556 -0.02631 -1.83415 D28 1.36504 0.00989 0.00000 0.00367 0.00288 1.36792 D29 -1.77655 0.00836 0.00000 -0.00611 -0.00678 -1.78333 D30 -0.20349 0.00409 0.00000 0.02728 0.02679 -0.17669 D31 -1.81822 -0.00102 0.00000 -0.04345 -0.04340 -1.86163 D32 2.31712 -0.00062 0.00000 -0.04703 -0.04693 2.27019 D33 0.30293 0.00114 0.00000 -0.03648 -0.03628 0.26665 D34 -1.78890 0.00552 0.00000 -0.05323 -0.05333 -1.84223 D35 2.35768 0.00408 0.00000 -0.03479 -0.03537 2.32231 D36 0.32689 0.00129 0.00000 -0.03255 -0.03322 0.29367 D37 -0.11400 -0.00182 0.00000 0.06677 0.06644 -0.04756 D38 1.51160 0.00046 0.00000 0.02891 0.02859 1.54019 D39 -1.62999 0.00807 0.00000 0.02847 0.02845 -1.60153 D40 1.51602 -0.00957 0.00000 0.07855 0.07798 1.59400 D41 -3.14157 -0.00729 0.00000 0.04068 0.04013 -3.10145 D42 0.00003 0.00032 0.00000 0.04024 0.03999 0.04002 D43 -1.62560 0.00277 0.00000 0.07990 0.07981 -1.54579 D44 0.00000 0.00505 0.00000 0.04203 0.04196 0.04195 D45 -3.14159 0.01267 0.00000 0.04159 0.04182 -3.09977 D46 0.10527 -0.00070 0.00000 0.00931 0.01011 0.11538 D47 -1.78989 0.00839 0.00000 0.03856 0.03901 -1.75088 D48 1.35172 -0.00303 0.00000 0.03731 0.03731 1.38903 D49 -0.19179 0.00372 0.00000 0.02756 0.02677 -0.16502 D50 1.57678 -0.00476 0.00000 0.04020 0.03913 1.61591 D51 -1.56480 0.00228 0.00000 0.03980 0.03900 -1.52581 Item Value Threshold Converged? Maximum Force 0.061484 0.000450 NO RMS Force 0.012813 0.000300 NO Maximum Displacement 0.192758 0.001800 NO RMS Displacement 0.051347 0.001200 NO Predicted change in Energy=-1.773737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677967 0.675876 0.106492 2 6 0 -1.477304 -0.398577 0.099799 3 1 0 -1.137548 1.656842 0.019941 4 1 0 -1.090576 -1.406865 0.182098 5 1 0 -2.552123 -0.305755 0.000843 6 6 0 0.785470 0.668576 0.157456 7 6 0 1.580824 -0.407663 0.123164 8 1 0 1.252246 1.649584 0.192767 9 1 0 2.659931 -0.308379 0.129021 10 1 0 1.194519 -1.419927 0.097516 11 6 0 -0.612392 -1.645040 -1.470636 12 6 0 0.712967 -1.695406 -1.499659 13 1 0 -1.173517 -0.724798 -1.643364 14 1 0 -1.226473 -2.525060 -1.269561 15 1 0 1.261944 -2.631279 -1.361345 16 1 0 1.344443 -0.820898 -1.661230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339191 0.000000 3 H 1.086738 2.084840 0.000000 4 H 2.124564 1.083041 3.068355 0.000000 5 H 2.118306 1.083349 2.419333 1.838863 0.000000 6 C 1.464343 2.502456 2.166467 2.797787 3.480428 7 C 2.505289 3.058231 3.415023 2.852763 4.136013 8 H 2.163626 3.413803 2.396047 3.851080 4.281754 9 H 3.480062 4.138321 4.277246 3.908425 5.213630 10 H 2.810458 2.860384 3.861484 2.286697 3.909994 11 C 2.806828 2.183577 3.660606 1.736927 2.778757 12 C 3.183928 3.006213 4.119606 2.482806 3.852720 13 H 2.295529 1.799256 2.905182 1.950488 2.186222 14 H 3.527091 2.541651 4.377102 1.837428 2.880380 15 H 4.105494 3.824053 5.104263 3.068510 4.670196 16 H 3.074950 3.352884 3.889192 3.109748 4.267445 6 7 8 9 10 6 C 0.000000 7 C 1.338676 0.000000 8 H 1.086971 2.084485 0.000000 9 H 2.113966 1.083680 2.412314 0.000000 10 H 2.129028 1.083775 3.071532 1.839556 0.000000 11 C 3.155554 2.980185 4.135014 3.879905 2.403062 12 C 2.887853 2.246110 3.787359 2.892596 1.690783 13 H 3.003677 3.287490 3.859196 4.243828 3.020176 14 H 4.035295 3.782059 5.070514 4.687627 2.991893 15 H 3.663718 2.692568 4.554246 3.093772 1.897418 16 H 2.416320 1.846808 3.090160 2.279952 1.864001 11 12 13 14 15 11 C 0.000000 12 C 1.326633 0.000000 13 H 1.091578 2.126394 0.000000 14 H 1.091770 2.121957 1.839423 0.000000 15 H 2.120789 1.093785 3.105749 2.492374 0.000000 16 H 2.131840 1.090702 2.519857 3.109210 1.836904 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 -1.293478 -0.735752 -0.181400 2 6 0 -0.387253 -1.525114 0.409442 3 1 0 -2.067512 -1.205248 -0.782603 4 1 0 0.412176 -1.128252 1.022949 5 1 0 -0.408561 -2.601677 0.290262 6 6 0 -1.318614 0.728124 -0.154270 7 6 0 -0.399621 1.533048 0.393091 8 1 0 -2.161324 1.186107 -0.665734 9 1 0 -0.488598 2.611192 0.329443 10 1 0 0.463830 1.155914 0.928618 11 6 0 1.511850 -0.664294 -0.238944 12 6 0 1.566755 0.661123 -0.253535 13 1 0 0.835947 -1.235616 -0.877918 14 1 0 2.141364 -1.268161 0.417576 15 1 0 2.274555 1.220102 0.365276 16 1 0 0.920281 1.282827 -0.874170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3586283 3.7786427 2.2178491 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7318739561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987133 0.005454 0.001357 -0.159804 Ang= 18.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724357. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509253496 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0000 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 -0.005907220 0.007212808 0.015253737 2 6 -0.001170165 0.024024003 0.053464563 3 1 0.004054207 -0.007440659 0.000291372 4 1 -0.014109292 0.022382713 0.036142401 5 1 0.006603209 -0.000214036 -0.001320472 6 6 0.003966941 0.004833364 0.009385176 7 6 0.003330070 0.018477899 0.052264769 8 1 -0.003830225 -0.007586828 -0.002817293 9 1 -0.006257826 0.000010688 -0.002879395 10 1 0.014892922 0.022407088 0.039969757 11 6 -0.002369567 -0.019880090 -0.066976289 12 6 0.001215087 -0.020832434 -0.061577416 13 1 0.017052660 -0.032371299 -0.031424694 14 1 0.009813056 0.005720847 -0.007864215 15 1 -0.008663737 0.008956577 -0.000478610 16 1 -0.018620118 -0.025700643 -0.031433391 ------------------------------------------------------------------- Cartesian Forces: Max 0.066976289 RMS 0.022968433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054777909 RMS 0.011385898 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00580 0.00844 0.01323 0.01437 0.01663 Eigenvalues --- 0.01747 0.01924 0.02046 0.02337 0.02462 Eigenvalues --- 0.02552 0.02652 0.02895 0.03525 0.03719 Eigenvalues --- 0.04834 0.05117 0.06055 0.06991 0.07326 Eigenvalues --- 0.08584 0.09076 0.09985 0.11487 0.12311 Eigenvalues --- 0.15016 0.15469 0.19004 0.26143 0.26847 Eigenvalues --- 0.28289 0.30277 0.32888 0.34107 0.34281 Eigenvalues --- 0.36035 0.36039 0.37064 0.37070 0.59037 Eigenvalues --- 0.59942 0.66132 Eigenvectors required to have negative eigenvalues: A9 D9 D3 D10 D11 1 0.28570 -0.26041 0.24873 -0.21591 0.20692 D13 D40 D7 D6 A10 1 0.20498 -0.19455 -0.18414 0.17092 0.16851 RFO step: Lambda0=6.926096475D-03 Lambda=-7.94970332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 Iteration 1 RMS(Cart)= 0.05657381 RMS(Int)= 0.00255332 Iteration 2 RMS(Cart)= 0.00263532 RMS(Int)= 0.00090262 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00090261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53070 -0.00578 0.00000 -0.00109 -0.00136 2.52935 R2 2.05364 -0.00845 0.00000 -0.00400 -0.00400 2.04964 R3 2.76721 -0.00724 0.00000 -0.00786 -0.00757 2.75964 R4 2.04665 -0.00152 0.00000 -0.00687 -0.00692 2.03973 R5 2.04723 -0.00645 0.00000 -0.00361 -0.00361 2.04362 R6 3.40010 0.05388 0.00000 0.01339 0.01377 3.41387 R7 3.28232 0.03745 0.00000 0.10750 0.10753 3.38985 R8 3.47223 0.02002 0.00000 0.10534 0.10574 3.57797 R9 2.52973 -0.00606 0.00000 -0.00225 -0.00171 2.52802 R10 2.05408 -0.00858 0.00000 -0.00372 -0.00372 2.05035 R11 2.04786 -0.00625 0.00000 -0.00306 -0.00306 2.04479 R12 2.04804 -0.00535 0.00000 -0.00464 -0.00479 2.04325 R13 3.48996 0.05478 0.00000 0.12505 0.12508 3.61505 R14 3.19512 0.05016 0.00000 0.03489 0.03443 3.22955 R15 2.50697 -0.00692 0.00000 0.00038 0.00017 2.50714 R16 2.06278 -0.01601 0.00000 -0.00871 -0.00938 2.05340 R17 2.06315 -0.01758 0.00000 -0.00841 -0.00909 2.05406 R18 2.06695 -0.01207 0.00000 -0.00675 -0.00675 2.06021 R19 2.06113 -0.01245 0.00000 -0.01105 -0.01069 2.05044 A1 2.06168 0.00128 0.00000 0.00318 0.00365 2.06533 A2 2.20519 -0.00177 0.00000 -0.01214 -0.01389 2.19129 A3 2.01519 0.00034 0.00000 0.00719 0.00773 2.02292 A4 2.13344 0.00510 0.00000 -0.00469 -0.00856 2.12488 A5 2.12221 -0.00333 0.00000 0.00395 0.00590 2.12812 A6 1.62035 0.01294 0.00000 0.07382 0.07391 1.69426 A7 2.02748 -0.00178 0.00000 0.00073 0.00264 2.03012 A8 1.41470 -0.01378 0.00000 0.06276 0.06355 1.47825 A9 1.66549 0.00019 0.00000 -0.14319 -0.14325 1.52224 A10 1.72507 0.01023 0.00000 -0.07298 -0.07322 1.65185 A11 2.07158 0.00454 0.00000 -0.05803 -0.05887 2.01271 A12 2.21041 -0.00142 0.00000 -0.00951 -0.01045 2.19996 A13 2.01064 0.00038 0.00000 0.00466 0.00495 2.01559 A14 2.06154 0.00098 0.00000 0.00411 0.00451 2.06604 A15 2.11511 -0.00291 0.00000 0.00056 0.00097 2.11608 A16 2.14093 0.00401 0.00000 0.00036 -0.00014 2.14079 A17 1.69975 0.00990 0.00000 -0.03289 -0.03298 1.66677 A18 2.02711 -0.00112 0.00000 -0.00103 -0.00101 2.02610 A19 1.72458 0.00005 0.00000 0.05928 0.05971 1.78428 A20 1.28963 -0.00901 0.00000 -0.01317 -0.01349 1.27614 A21 1.85048 0.00786 0.00000 0.02447 0.02395 1.87443 A22 1.87660 -0.00450 0.00000 -0.02541 -0.02570 1.85090 A23 1.46404 -0.00271 0.00000 0.02198 0.02192 1.48596 A24 2.14373 -0.00090 0.00000 0.00036 -0.00027 2.14346 A25 2.13572 0.00300 0.00000 -0.00227 -0.00258 2.13314 A26 2.00373 -0.00211 0.00000 0.00192 0.00284 2.00658 A27 1.83142 -0.00370 0.00000 -0.00727 -0.00831 1.82311 A28 1.44749 0.00389 0.00000 -0.02308 -0.02287 1.42462 A29 1.41457 -0.00496 0.00000 0.02874 0.02895 1.44352 A30 2.13074 0.00046 0.00000 -0.00713 -0.00691 2.12383 A31 2.15461 -0.00293 0.00000 0.00811 0.00716 2.16176 A32 1.99783 0.00246 0.00000 -0.00098 -0.00025 1.99759 A33 1.65724 0.00625 0.00000 -0.02043 -0.02219 1.63505 A34 1.68140 0.00688 0.00000 -0.02326 -0.02430 1.65711 D1 -3.14158 -0.00366 0.00000 -0.00038 -0.00093 3.14067 D2 0.01124 -0.00317 0.00000 0.00092 0.00087 0.01211 D3 1.72415 0.00473 0.00000 -0.12141 -0.12154 1.60261 D4 0.05358 -0.00026 0.00000 0.04126 0.04121 0.09479 D5 -3.07678 0.00023 0.00000 0.04257 0.04301 -3.03377 D6 -1.36387 0.00813 0.00000 -0.07976 -0.07940 -1.44327 D7 0.07730 -0.00306 0.00000 0.09043 0.08967 0.16697 D8 -3.10264 -0.00491 0.00000 0.06710 0.06604 -3.03660 D9 -3.01196 0.00023 0.00000 0.13119 0.13099 -2.88097 D10 0.09128 -0.00161 0.00000 0.10786 0.10736 0.19864 D11 -1.41279 -0.00696 0.00000 -0.10897 -0.10722 -1.52000 D12 -1.95811 0.00111 0.00000 -0.05633 -0.05671 -2.01482 D13 1.71815 -0.00744 0.00000 -0.11018 -0.10889 1.60926 D14 1.17283 0.00063 0.00000 -0.05755 -0.05838 1.11444 D15 0.11803 -0.00120 0.00000 0.02021 0.02089 0.13892 D16 -0.42729 0.00687 0.00000 0.07285 0.07140 -0.35590 D17 1.94583 0.00222 0.00000 -0.05976 -0.05741 1.88842 D18 -0.18693 -0.00151 0.00000 -0.04104 -0.04342 -0.23035 D19 -2.20606 0.00073 0.00000 -0.06211 -0.06217 -2.26823 D20 1.94468 -0.00439 0.00000 -0.03136 -0.03390 1.91078 D21 -0.19405 -0.00228 0.00000 -0.03658 -0.03808 -0.23214 D22 3.10093 -0.00019 0.00000 -0.02449 -0.02518 3.07574 D23 -0.05080 -0.00133 0.00000 -0.03805 -0.03862 -0.08942 D24 1.26810 -0.00593 0.00000 -0.07439 -0.07556 1.19254 D25 -0.00132 0.00172 0.00000 -0.00055 -0.00094 -0.00226 D26 3.13013 0.00057 0.00000 -0.01412 -0.01437 3.11576 D27 -1.83415 -0.00403 0.00000 -0.05045 -0.05131 -1.88546 D28 1.36792 0.00819 0.00000 -0.01695 -0.01791 1.35001 D29 -1.78333 0.00709 0.00000 -0.02986 -0.03068 -1.81402 D30 -0.17669 0.00311 0.00000 0.03205 0.03156 -0.14513 D31 -1.86163 -0.00109 0.00000 -0.05647 -0.05648 -1.91810 D32 2.27019 -0.00074 0.00000 -0.06338 -0.06311 2.20708 D33 0.26665 0.00077 0.00000 -0.04720 -0.04671 0.21995 D34 -1.84223 0.00479 0.00000 -0.05906 -0.05892 -1.90115 D35 2.32231 0.00345 0.00000 -0.04609 -0.04664 2.27566 D36 0.29367 0.00075 0.00000 -0.04434 -0.04514 0.24853 D37 -0.04756 -0.00249 0.00000 0.07655 0.07625 0.02869 D38 1.54019 0.00002 0.00000 0.04200 0.04167 1.58185 D39 -1.60153 0.00677 0.00000 0.04403 0.04431 -1.55723 D40 1.59400 -0.00920 0.00000 0.08702 0.08614 1.68014 D41 -3.10145 -0.00669 0.00000 0.05247 0.05156 -3.04988 D42 0.04002 0.00006 0.00000 0.05450 0.05420 0.09422 D43 -1.54579 0.00182 0.00000 0.07933 0.07933 -1.46646 D44 0.04195 0.00433 0.00000 0.04478 0.04475 0.08671 D45 -3.09977 0.01108 0.00000 0.04681 0.04739 -3.05238 D46 0.11538 -0.00070 0.00000 0.02183 0.02234 0.13772 D47 -1.75088 0.00649 0.00000 0.03801 0.03891 -1.71197 D48 1.38903 -0.00377 0.00000 0.04517 0.04526 1.43429 D49 -0.16502 0.00288 0.00000 0.03236 0.03146 -0.13356 D50 1.61591 -0.00468 0.00000 0.04193 0.04030 1.65620 D51 -1.52581 0.00160 0.00000 0.04382 0.04276 -1.48304 Item Value Threshold Converged? Maximum Force 0.054778 0.000450 NO RMS Force 0.011386 0.000300 NO Maximum Displacement 0.193822 0.001800 NO RMS Displacement 0.057110 0.001200 NO Predicted change in Energy=-1.316719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652077 0.687510 0.095270 2 6 0 -1.445306 -0.390583 0.091805 3 1 0 -1.102046 1.658268 -0.082387 4 1 0 -1.055804 -1.382809 0.261599 5 1 0 -2.508416 -0.317918 -0.092653 6 6 0 0.803826 0.670107 0.207677 7 6 0 1.585378 -0.413786 0.144567 8 1 0 1.276950 1.642577 0.295333 9 1 0 2.663751 -0.330801 0.177379 10 1 0 1.187466 -1.417075 0.080106 11 6 0 -0.648808 -1.675764 -1.460714 12 6 0 0.675909 -1.661281 -1.532149 13 1 0 -1.258744 -0.798431 -1.658180 14 1 0 -1.205522 -2.573116 -1.203203 15 1 0 1.265785 -2.570393 -1.413281 16 1 0 1.262102 -0.765277 -1.707868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338473 0.000000 3 H 1.084622 2.084697 0.000000 4 H 2.115865 1.079377 3.060819 0.000000 5 H 2.119479 1.081437 2.425549 1.835639 0.000000 6 C 1.460339 2.489394 2.166321 2.770487 3.469486 7 C 2.494291 3.031232 3.401053 2.815767 4.101782 8 H 2.161787 3.403798 2.408846 3.820450 4.280545 9 H 3.469642 4.110383 4.266743 3.866381 5.179227 10 H 2.795251 2.825830 3.837447 2.250861 3.859733 11 C 2.829516 2.167121 3.636066 1.793831 2.678335 12 C 3.151009 2.958286 4.035138 2.508766 3.743888 13 H 2.377110 1.806542 2.922849 2.016987 2.059963 14 H 3.553029 2.549116 4.378532 1.893381 2.831391 15 H 4.070363 3.790366 5.025880 3.099250 4.589368 16 H 3.004326 3.272503 3.755656 3.103681 4.126239 6 7 8 9 10 6 C 0.000000 7 C 1.337771 0.000000 8 H 1.085001 2.084823 0.000000 9 H 2.112358 1.082059 2.414819 0.000000 10 H 2.125978 1.081239 3.068517 1.835448 0.000000 11 C 3.224404 3.026731 4.219435 3.932597 2.411006 12 C 2.911826 2.279200 3.823143 2.940098 1.709003 13 H 3.145190 3.389230 4.025478 4.355907 3.064034 14 H 4.067747 3.777343 5.116674 4.680306 2.951222 15 H 3.652637 2.679549 4.546274 3.082253 1.888513 16 H 2.437141 1.913000 3.132219 2.389047 1.904538 11 12 13 14 15 11 C 0.000000 12 C 1.326721 0.000000 13 H 1.086613 2.122093 0.000000 14 H 1.086961 2.116467 1.832852 0.000000 15 H 2.113830 1.090214 3.094039 2.480222 0.000000 16 H 2.131114 1.085045 2.521553 3.100345 1.829000 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 -1.099639 -0.984424 -0.201088 2 6 0 -0.046633 -1.538398 0.411937 3 1 0 -1.686759 -1.600621 -0.873394 4 1 0 0.575775 -0.975925 1.091119 5 1 0 0.234808 -2.569270 0.245798 6 6 0 -1.475357 0.425242 -0.135741 7 6 0 -0.740882 1.412178 0.389746 8 1 0 -2.416358 0.680140 -0.611946 9 1 0 -1.069330 2.442131 0.343173 10 1 0 0.195470 1.234356 0.900337 11 6 0 1.655942 -0.341876 -0.193035 12 6 0 1.383874 0.952633 -0.295080 13 1 0 1.191266 -1.092898 -0.826099 14 1 0 2.367655 -0.729134 0.531520 15 1 0 1.921458 1.698693 0.290553 16 1 0 0.622186 1.360396 -0.951498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4214855 3.7143503 2.2177771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6569799005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993910 0.005400 0.002757 -0.110026 Ang= 12.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724355. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.522204370 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0000 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 -0.006235234 0.005939233 0.011082363 2 6 0.000814162 0.024995262 0.048746657 3 1 0.003416870 -0.005784107 0.002269238 4 1 -0.013109772 0.019343467 0.031470568 5 1 0.005324982 0.000405120 0.002012209 6 6 0.004505560 0.003604655 0.007086378 7 6 0.004219457 0.014741787 0.049179386 8 1 -0.002999495 -0.006136187 -0.003708249 9 1 -0.005171115 0.000385259 -0.002396408 10 1 0.014101134 0.019690738 0.036326136 11 6 -0.001358135 -0.020046252 -0.060133179 12 6 -0.001221323 -0.018939288 -0.057597065 13 1 0.014801078 -0.028074757 -0.027736474 14 1 0.006968200 0.003380642 -0.008064008 15 1 -0.007583476 0.007126433 -0.000014418 16 1 -0.016472894 -0.020632004 -0.028523134 ------------------------------------------------------------------- Cartesian Forces: Max 0.060133179 RMS 0.020802716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049808751 RMS 0.010283561 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00686 0.01004 0.01344 0.01436 0.01689 Eigenvalues --- 0.01752 0.01927 0.02044 0.02338 0.02462 Eigenvalues --- 0.02552 0.02649 0.02900 0.03503 0.03711 Eigenvalues --- 0.04819 0.05106 0.06039 0.06930 0.07315 Eigenvalues --- 0.08549 0.09064 0.09970 0.11449 0.12214 Eigenvalues --- 0.14971 0.15425 0.18936 0.25996 0.26784 Eigenvalues --- 0.28242 0.30217 0.32813 0.34082 0.34280 Eigenvalues --- 0.36032 0.36035 0.37063 0.37068 0.58952 Eigenvalues --- 0.59891 0.66088 Eigenvectors required to have negative eigenvalues: D8 A19 D27 D10 D29 1 -0.28597 -0.26817 0.23801 -0.23718 0.20582 D7 D28 D39 D20 D19 1 -0.20423 0.18354 -0.16443 0.16256 0.16084 RFO step: Lambda0=7.792206112D-03 Lambda=-7.06346598D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.07567571 RMS(Int)= 0.00436809 Iteration 2 RMS(Cart)= 0.00463890 RMS(Int)= 0.00153136 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00153131 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52935 -0.00495 0.00000 -0.00397 -0.00282 2.52653 R2 2.04964 -0.00697 0.00000 -0.00385 -0.00385 2.04579 R3 2.75964 -0.00522 0.00000 -0.00929 -0.00863 2.75102 R4 2.03973 -0.00112 0.00000 -0.00329 -0.00336 2.03636 R5 2.04362 -0.00555 0.00000 -0.00297 -0.00297 2.04065 R6 3.41387 0.04981 0.00000 0.10962 0.10999 3.52386 R7 3.38985 0.03451 0.00000 0.00006 -0.00269 3.38716 R8 3.57797 0.01879 0.00000 -0.03067 -0.03046 3.54751 R9 2.52802 -0.00515 0.00000 -0.00107 -0.00142 2.52661 R10 2.05035 -0.00711 0.00000 -0.00401 -0.00401 2.04634 R11 2.04479 -0.00520 0.00000 -0.00344 -0.00344 2.04136 R12 2.04325 -0.00382 0.00000 -0.00724 -0.00792 2.03533 R13 3.61505 0.04900 0.00000 -0.02495 -0.02363 3.59142 R14 3.22955 0.04610 0.00000 0.11937 0.11902 3.34857 R15 2.50714 -0.00573 0.00000 0.00048 -0.00015 2.50699 R16 2.05340 -0.01261 0.00000 -0.01224 -0.01165 2.04175 R17 2.05406 -0.01427 0.00000 -0.00993 -0.00815 2.04591 R18 2.06021 -0.01005 0.00000 -0.00508 -0.00508 2.05513 R19 2.05044 -0.01011 0.00000 -0.00568 -0.00661 2.04383 A1 2.06533 0.00130 0.00000 0.00277 0.00358 2.06891 A2 2.19129 -0.00154 0.00000 -0.00910 -0.01097 2.18032 A3 2.02292 0.00004 0.00000 0.00382 0.00432 2.02724 A4 2.12488 0.00489 0.00000 0.00009 -0.00094 2.12394 A5 2.12812 -0.00284 0.00000 0.00426 0.00489 2.13301 A6 1.69426 0.00996 0.00000 -0.03871 -0.03862 1.65564 A7 2.03012 -0.00205 0.00000 -0.00446 -0.00412 2.02600 A8 1.47825 -0.01295 0.00000 -0.02994 -0.03140 1.44685 A9 1.52224 0.00228 0.00000 0.06105 0.06166 1.58390 A10 1.65185 0.00999 0.00000 0.04293 0.04228 1.69413 A11 2.01271 0.00490 0.00000 -0.00360 -0.00667 2.00604 A12 2.19996 -0.00072 0.00000 -0.00568 -0.00956 2.19040 A13 2.01559 0.00013 0.00000 0.00333 0.00470 2.02028 A14 2.06604 0.00053 0.00000 -0.00032 0.00098 2.06702 A15 2.11608 -0.00302 0.00000 -0.00027 0.00311 2.11919 A16 2.14079 0.00367 0.00000 0.00555 -0.00066 2.14012 A17 1.66677 0.00921 0.00000 0.09056 0.09036 1.75713 A18 2.02610 -0.00067 0.00000 -0.00497 -0.00224 2.02386 A19 1.78428 -0.00032 0.00000 -0.17068 -0.17077 1.61351 A20 1.27614 -0.00806 0.00000 0.06033 0.06109 1.33723 A21 1.87443 0.00705 0.00000 -0.07994 -0.08010 1.79434 A22 1.85090 -0.00315 0.00000 -0.03476 -0.03704 1.81386 A23 1.48596 -0.00285 0.00000 0.02331 0.02323 1.50920 A24 2.14346 -0.00097 0.00000 0.00802 0.00657 2.15003 A25 2.13314 0.00286 0.00000 -0.01122 -0.01059 2.12255 A26 2.00658 -0.00185 0.00000 0.00333 0.00368 2.01026 A27 1.82311 -0.00293 0.00000 -0.01074 -0.01228 1.81083 A28 1.42462 0.00382 0.00000 0.02067 0.02061 1.44523 A29 1.44352 -0.00503 0.00000 -0.00020 0.00033 1.44386 A30 2.12383 0.00060 0.00000 -0.00517 -0.00343 2.12040 A31 2.16176 -0.00279 0.00000 0.00336 0.00105 2.16282 A32 1.99759 0.00219 0.00000 0.00184 0.00237 1.99995 A33 1.63505 0.00586 0.00000 -0.01035 -0.01348 1.62157 A34 1.65711 0.00651 0.00000 0.00559 0.00248 1.65958 D1 3.14067 -0.00335 0.00000 0.01043 0.01036 -3.13215 D2 0.01211 -0.00324 0.00000 0.02082 0.02159 0.03370 D3 1.60261 0.00531 0.00000 0.06958 0.07106 1.67368 D4 0.09479 -0.00080 0.00000 0.04308 0.04397 0.13876 D5 -3.03377 -0.00069 0.00000 0.05347 0.05521 -2.97857 D6 -1.44327 0.00786 0.00000 0.10223 0.10468 -1.33859 D7 0.16697 -0.00350 0.00000 -0.13554 -0.13490 0.03207 D8 -3.03660 -0.00468 0.00000 -0.18733 -0.18753 3.05906 D9 -2.88097 -0.00107 0.00000 -0.10357 -0.10199 -2.98297 D10 0.19864 -0.00224 0.00000 -0.15535 -0.15462 0.04402 D11 -1.52000 -0.00505 0.00000 0.00734 0.00854 -1.51146 D12 -2.01482 0.00126 0.00000 -0.03214 -0.02970 -2.04452 D13 1.60926 -0.00516 0.00000 -0.00243 -0.00198 1.60728 D14 1.11444 0.00114 0.00000 -0.04192 -0.04022 1.07422 D15 0.13892 -0.00146 0.00000 -0.05657 -0.05614 0.08278 D16 -0.35590 0.00485 0.00000 -0.09605 -0.09439 -0.45028 D17 1.88842 0.00217 0.00000 0.09316 0.09337 1.98179 D18 -0.23035 -0.00128 0.00000 0.09445 0.09362 -0.13673 D19 -2.26823 -0.00023 0.00000 0.10376 0.10349 -2.16474 D20 1.91078 -0.00431 0.00000 0.09991 0.09971 2.01049 D21 -0.23214 -0.00221 0.00000 0.08776 0.08978 -0.14236 D22 3.07574 0.00033 0.00000 -0.04997 -0.05061 3.02513 D23 -0.08942 -0.00050 0.00000 -0.03378 -0.03425 -0.12367 D24 1.19254 -0.00455 0.00000 0.09554 0.09494 1.28748 D25 -0.00226 0.00155 0.00000 0.00305 0.00319 0.00093 D26 3.11576 0.00072 0.00000 0.01924 0.01955 3.13532 D27 -1.88546 -0.00332 0.00000 0.14856 0.14874 -1.73673 D28 1.35001 0.00693 0.00000 0.12367 0.12276 1.47277 D29 -1.81402 0.00611 0.00000 0.13913 0.13836 -1.67566 D30 -0.14513 0.00219 0.00000 -0.02675 -0.02678 -0.17191 D31 -1.91810 -0.00116 0.00000 0.08151 0.07955 -1.83855 D32 2.20708 -0.00087 0.00000 0.09677 0.09746 2.30454 D33 0.21995 0.00058 0.00000 0.05551 0.05800 0.27795 D34 -1.90115 0.00450 0.00000 0.04680 0.04972 -1.85143 D35 2.27566 0.00302 0.00000 0.04756 0.04879 2.32445 D36 0.24853 0.00044 0.00000 0.05005 0.05073 0.29926 D37 0.02869 -0.00336 0.00000 -0.10238 -0.10077 -0.07208 D38 1.58185 -0.00043 0.00000 -0.08542 -0.08442 1.49744 D39 -1.55723 0.00557 0.00000 -0.09579 -0.09318 -1.65040 D40 1.68014 -0.00934 0.00000 -0.09409 -0.09491 1.58523 D41 -3.04988 -0.00641 0.00000 -0.07713 -0.07855 -3.12844 D42 0.09422 -0.00041 0.00000 -0.08750 -0.08731 0.00690 D43 -1.46646 0.00066 0.00000 -0.06136 -0.06048 -1.52694 D44 0.08671 0.00359 0.00000 -0.04440 -0.04413 0.04258 D45 -3.05238 0.00959 0.00000 -0.05477 -0.05289 -3.10526 D46 0.13772 -0.00086 0.00000 -0.05671 -0.05616 0.08156 D47 -1.71197 0.00484 0.00000 -0.03105 -0.02767 -1.73964 D48 1.43429 -0.00451 0.00000 -0.06155 -0.06003 1.37426 D49 -0.13356 0.00206 0.00000 -0.03038 -0.03074 -0.16430 D50 1.65620 -0.00484 0.00000 -0.04338 -0.04530 1.61091 D51 -1.48304 0.00077 0.00000 -0.05307 -0.05350 -1.53655 Item Value Threshold Converged? Maximum Force 0.049809 0.000450 NO RMS Force 0.010284 0.000300 NO Maximum Displacement 0.286132 0.001800 NO RMS Displacement 0.076022 0.001200 NO Predicted change in Energy=-1.153389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679933 0.690610 0.167575 2 6 0 -1.445808 -0.404051 0.115862 3 1 0 -1.154180 1.658790 0.069027 4 1 0 -1.028342 -1.392353 0.216838 5 1 0 -2.511550 -0.353596 -0.050751 6 6 0 0.775588 0.688868 0.194741 7 6 0 1.551923 -0.398156 0.137205 8 1 0 1.248068 1.662477 0.156368 9 1 0 2.626153 -0.319277 0.055199 10 1 0 1.154213 -1.398352 0.175587 11 6 0 -0.612542 -1.633562 -1.509910 12 6 0 0.711880 -1.710218 -1.511722 13 1 0 -1.152150 -0.716783 -1.698868 14 1 0 -1.230536 -2.494664 -1.289198 15 1 0 1.226713 -2.650736 -1.329814 16 1 0 1.364944 -0.867771 -1.694839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336983 0.000000 3 H 1.082587 2.083880 0.000000 4 H 2.112476 1.077597 3.057313 0.000000 5 H 2.119635 1.079866 2.430329 1.830444 0.000000 6 C 1.455775 2.476953 2.163459 2.754293 3.457206 7 C 2.483448 2.997813 3.399804 2.766322 4.068061 8 H 2.159128 3.395460 2.403837 3.810208 4.271085 9 H 3.458714 4.073295 4.266598 3.812211 5.138910 10 H 2.779914 2.784297 3.832252 2.182953 3.818450 11 C 2.867102 2.202081 3.691341 1.792409 2.715453 12 C 3.243633 3.001786 4.163072 2.473324 3.790166 13 H 2.384817 1.864747 2.961217 2.035105 2.167063 14 H 3.545607 2.528082 4.370560 1.877263 2.785484 15 H 4.128203 3.778881 5.118342 3.010138 4.570280 16 H 3.174690 3.375500 3.980040 3.107654 4.242005 6 7 8 9 10 6 C 0.000000 7 C 1.337022 0.000000 8 H 1.082878 2.083004 0.000000 9 H 2.111970 1.080239 2.415927 0.000000 10 H 2.121370 1.077050 3.062328 1.829072 0.000000 11 C 3.197877 2.987327 4.135483 3.829629 2.453089 12 C 2.944772 2.268510 3.800670 2.838027 1.771985 13 H 3.045945 3.284007 3.855363 4.184536 3.049169 14 H 4.044933 3.764578 5.051233 4.627501 3.005748 15 H 3.698747 2.707770 4.562126 3.051622 1.959580 16 H 2.518129 1.900496 3.137320 2.225787 1.955611 11 12 13 14 15 11 C 0.000000 12 C 1.326640 0.000000 13 H 1.080447 2.120506 0.000000 14 H 1.082649 2.106621 1.826154 0.000000 15 H 2.109487 1.087528 3.087938 2.462535 0.000000 16 H 2.128635 1.081546 2.521622 3.089959 1.825189 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 -1.333155 -0.728274 -0.164623 2 6 0 -0.399045 -1.490207 0.413668 3 1 0 -2.083027 -1.207749 -0.780895 4 1 0 0.365951 -1.067393 1.043925 5 1 0 -0.351806 -2.558191 0.261064 6 6 0 -1.341490 0.727469 -0.159922 7 6 0 -0.404751 1.507502 0.389350 8 1 0 -2.125961 1.195383 -0.741544 9 1 0 -0.420412 2.580260 0.263403 10 1 0 0.402047 1.114462 0.984861 11 6 0 1.531853 -0.672709 -0.259005 12 6 0 1.601360 0.651888 -0.234812 13 1 0 0.874868 -1.218482 -0.920720 14 1 0 2.120634 -1.284258 0.412913 15 1 0 2.281884 1.172896 0.434632 16 1 0 1.007191 1.299061 -0.865582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4637882 3.6593051 2.2074563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4793075425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993632 -0.005703 0.000452 0.112528 Ang= -12.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724343. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.533862313 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0000 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 -0.006905534 0.003791258 0.007915037 2 6 -0.001738406 0.019141742 0.046966879 3 1 0.003115261 -0.004706549 0.000373522 4 1 -0.013107713 0.017214971 0.030937364 5 1 0.004096785 0.000960300 0.002679397 6 6 0.005289147 0.003364451 0.004056232 7 6 0.003291637 0.017507253 0.044799720 8 1 -0.002633433 -0.005157179 -0.000435807 9 1 -0.004211700 0.000210452 -0.000018418 10 1 0.011702153 0.016653668 0.031777421 11 6 0.003474260 -0.016217967 -0.054811323 12 6 0.000157326 -0.019879630 -0.051952727 13 1 0.012094125 -0.022268385 -0.027775348 14 1 0.005215948 0.001484959 -0.007490791 15 1 -0.005622099 0.005964797 -0.000683916 16 1 -0.014217757 -0.018064140 -0.026337243 ------------------------------------------------------------------- Cartesian Forces: Max 0.054811323 RMS 0.018929957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045834864 RMS 0.009266626 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00724 0.01130 0.01351 0.01459 0.01690 Eigenvalues --- 0.01759 0.01931 0.02045 0.02334 0.02460 Eigenvalues --- 0.02565 0.02646 0.02904 0.03514 0.03713 Eigenvalues --- 0.04772 0.05097 0.06032 0.06618 0.07300 Eigenvalues --- 0.08459 0.09055 0.09961 0.11428 0.12269 Eigenvalues --- 0.14951 0.15345 0.18966 0.26096 0.26818 Eigenvalues --- 0.28281 0.30278 0.32880 0.34132 0.34300 Eigenvalues --- 0.36035 0.36037 0.37064 0.37070 0.59005 Eigenvalues --- 0.59908 0.66134 Eigenvectors required to have negative eigenvalues: D8 A19 D10 D7 D27 1 -0.24332 -0.23136 -0.23017 -0.19377 0.19258 D32 D9 D39 D37 D6 1 0.18174 -0.18062 -0.16812 -0.16260 0.16198 RFO step: Lambda0=7.762195805D-03 Lambda=-6.38856085D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.07610935 RMS(Int)= 0.00415098 Iteration 2 RMS(Cart)= 0.00462314 RMS(Int)= 0.00142520 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00142517 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 -0.00365 0.00000 -0.00247 -0.00167 2.52487 R2 2.04579 -0.00561 0.00000 -0.00211 -0.00211 2.04369 R3 2.75102 -0.00221 0.00000 0.00177 0.00251 2.75353 R4 2.03636 -0.00031 0.00000 -0.00196 -0.00222 2.03414 R5 2.04065 -0.00441 0.00000 -0.00141 -0.00141 2.03924 R6 3.52386 0.04515 0.00000 0.12759 0.12826 3.65213 R7 3.38716 0.03236 0.00000 -0.02066 -0.02289 3.36427 R8 3.54751 0.01825 0.00000 -0.06576 -0.06564 3.48187 R9 2.52661 -0.00431 0.00000 -0.00189 -0.00187 2.52474 R10 2.04634 -0.00577 0.00000 -0.00232 -0.00232 2.04402 R11 2.04136 -0.00417 0.00000 -0.00172 -0.00172 2.03963 R12 2.03533 -0.00293 0.00000 -0.00608 -0.00676 2.02857 R13 3.59142 0.04583 0.00000 -0.00923 -0.00799 3.58342 R14 3.34857 0.04161 0.00000 0.10778 0.10664 3.45520 R15 2.50699 -0.00407 0.00000 -0.00208 -0.00272 2.50427 R16 2.04175 -0.00930 0.00000 -0.00547 -0.00520 2.03655 R17 2.04591 -0.01067 0.00000 -0.00012 0.00152 2.04743 R18 2.05513 -0.00793 0.00000 -0.00197 -0.00197 2.05316 R19 2.04383 -0.00732 0.00000 -0.00210 -0.00229 2.04154 A1 2.06891 0.00087 0.00000 0.00296 0.00403 2.07294 A2 2.18032 -0.00064 0.00000 -0.00213 -0.00427 2.17605 A3 2.02724 -0.00042 0.00000 -0.00175 -0.00084 2.02640 A4 2.12394 0.00409 0.00000 -0.00374 -0.00623 2.11771 A5 2.13301 -0.00283 0.00000 0.00391 0.00529 2.13829 A6 1.65564 0.00891 0.00000 -0.05882 -0.05886 1.59678 A7 2.02600 -0.00127 0.00000 -0.00051 0.00045 2.02646 A8 1.44685 -0.01122 0.00000 -0.04825 -0.04951 1.39734 A9 1.58390 0.00178 0.00000 0.09451 0.09488 1.67878 A10 1.69413 0.00913 0.00000 0.05895 0.05878 1.75291 A11 2.00604 0.00496 0.00000 0.01103 0.00793 2.01397 A12 2.19040 -0.00074 0.00000 0.00054 -0.00223 2.18817 A13 2.02028 0.00006 0.00000 -0.00169 -0.00062 2.01966 A14 2.06702 0.00062 0.00000 -0.00177 -0.00059 2.06643 A15 2.11919 -0.00183 0.00000 0.00092 0.00360 2.12278 A16 2.14012 0.00252 0.00000 -0.00085 -0.00463 2.13549 A17 1.75713 0.00667 0.00000 0.08396 0.08275 1.83987 A18 2.02386 -0.00069 0.00000 0.00000 0.00104 2.02490 A19 1.61351 0.00142 0.00000 -0.14357 -0.14237 1.47114 A20 1.33723 -0.00741 0.00000 0.04611 0.04643 1.38367 A21 1.79434 0.00698 0.00000 -0.06609 -0.06717 1.72717 A22 1.81386 -0.00173 0.00000 -0.02141 -0.02308 1.79078 A23 1.50920 -0.00306 0.00000 0.02147 0.02113 1.53033 A24 2.15003 -0.00098 0.00000 0.00409 0.00221 2.15224 A25 2.12255 0.00305 0.00000 -0.00551 -0.00508 2.11747 A26 2.01026 -0.00227 0.00000 0.00070 0.00170 2.01196 A27 1.81083 -0.00236 0.00000 0.00246 -0.00010 1.81073 A28 1.44523 0.00292 0.00000 0.00765 0.00826 1.45349 A29 1.44386 -0.00441 0.00000 -0.00557 -0.00493 1.43893 A30 2.12040 0.00092 0.00000 -0.00097 0.00026 2.12066 A31 2.16282 -0.00297 0.00000 -0.00215 -0.00397 2.15884 A32 1.99995 0.00208 0.00000 0.00310 0.00369 2.00365 A33 1.62157 0.00506 0.00000 -0.01770 -0.02057 1.60100 A34 1.65958 0.00558 0.00000 -0.00093 -0.00477 1.65481 D1 -3.13215 -0.00314 0.00000 0.00618 0.00591 -3.12624 D2 0.03370 -0.00294 0.00000 0.02363 0.02413 0.05783 D3 1.67368 0.00449 0.00000 0.09901 0.09987 1.77355 D4 0.13876 -0.00128 0.00000 0.01507 0.01592 0.15469 D5 -2.97857 -0.00108 0.00000 0.03252 0.03414 -2.94442 D6 -1.33859 0.00635 0.00000 0.10790 0.10988 -1.22871 D7 0.03207 -0.00214 0.00000 -0.12458 -0.12450 -0.09243 D8 3.05906 -0.00263 0.00000 -0.15513 -0.15607 2.90299 D9 -2.98297 -0.00041 0.00000 -0.11620 -0.11507 -3.09803 D10 0.04402 -0.00089 0.00000 -0.14675 -0.14663 -0.10261 D11 -1.51146 -0.00347 0.00000 0.04647 0.04763 -1.46383 D12 -2.04452 0.00191 0.00000 0.00032 0.00242 -2.04211 D13 1.60728 -0.00368 0.00000 0.03009 0.03060 1.63787 D14 1.07422 0.00170 0.00000 -0.01606 -0.01462 1.05960 D15 0.08278 -0.00030 0.00000 -0.05221 -0.05169 0.03109 D16 -0.45028 0.00508 0.00000 -0.09836 -0.09691 -0.54719 D17 1.98179 0.00170 0.00000 0.08880 0.08953 2.07132 D18 -0.13673 -0.00132 0.00000 0.08818 0.08618 -0.05054 D19 -2.16474 -0.00033 0.00000 0.09895 0.09848 -2.06626 D20 2.01049 -0.00374 0.00000 0.09349 0.09273 2.10322 D21 -0.14236 -0.00179 0.00000 0.08567 0.08738 -0.05498 D22 3.02513 0.00090 0.00000 -0.03201 -0.03337 2.99176 D23 -0.12367 -0.00013 0.00000 -0.02020 -0.02103 -0.14470 D24 1.28748 -0.00462 0.00000 0.08650 0.08484 1.37232 D25 0.00093 0.00144 0.00000 -0.00072 -0.00103 -0.00010 D26 3.13532 0.00040 0.00000 0.01108 0.01131 -3.13656 D27 -1.73673 -0.00408 0.00000 0.11778 0.11718 -1.61954 D28 1.47277 0.00542 0.00000 0.08762 0.08612 1.55889 D29 -1.67566 0.00442 0.00000 0.09883 0.09782 -1.57784 D30 -0.17191 0.00251 0.00000 -0.04229 -0.04169 -0.21361 D31 -1.83855 -0.00080 0.00000 0.09436 0.09295 -1.74560 D32 2.30454 -0.00041 0.00000 0.11508 0.11645 2.42099 D33 0.27795 0.00014 0.00000 0.08324 0.08567 0.36362 D34 -1.85143 0.00422 0.00000 0.08163 0.08357 -1.76786 D35 2.32445 0.00266 0.00000 0.08103 0.08155 2.40600 D36 0.29926 0.00022 0.00000 0.07828 0.07846 0.37772 D37 -0.07208 -0.00200 0.00000 -0.10512 -0.10403 -0.17611 D38 1.49744 0.00028 0.00000 -0.09469 -0.09413 1.40331 D39 -1.65040 0.00576 0.00000 -0.09939 -0.09692 -1.74733 D40 1.58523 -0.00725 0.00000 -0.09191 -0.09304 1.49219 D41 -3.12844 -0.00497 0.00000 -0.08148 -0.08314 3.07161 D42 0.00690 0.00051 0.00000 -0.08617 -0.08593 -0.07903 D43 -1.52694 0.00135 0.00000 -0.06117 -0.06047 -1.58741 D44 0.04258 0.00363 0.00000 -0.05074 -0.05057 -0.00799 D45 -3.10526 0.00912 0.00000 -0.05543 -0.05336 3.12456 D46 0.08156 -0.00011 0.00000 -0.05257 -0.05144 0.03012 D47 -1.73964 0.00408 0.00000 -0.04147 -0.03798 -1.77762 D48 1.37426 -0.00393 0.00000 -0.07049 -0.06885 1.30541 D49 -0.16430 0.00242 0.00000 -0.04447 -0.04416 -0.20847 D50 1.61091 -0.00336 0.00000 -0.04521 -0.04754 1.56336 D51 -1.53655 0.00177 0.00000 -0.04963 -0.05018 -1.58672 Item Value Threshold Converged? Maximum Force 0.045835 0.000450 NO RMS Force 0.009267 0.000300 NO Maximum Displacement 0.279427 0.001800 NO RMS Displacement 0.076229 0.001200 NO Predicted change in Energy=-7.312653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708934 0.682266 0.226406 2 6 0 -1.460572 -0.418961 0.139749 3 1 0 -1.196678 1.647459 0.216894 4 1 0 -1.019580 -1.400702 0.159474 5 1 0 -2.531000 -0.381763 0.008228 6 6 0 0.746922 0.699012 0.168449 7 6 0 1.531595 -0.381329 0.122179 8 1 0 1.199684 1.670317 0.021693 9 1 0 2.593120 -0.302605 -0.056469 10 1 0 1.148830 -1.375455 0.254634 11 6 0 -0.566398 -1.585051 -1.552278 12 6 0 0.745615 -1.759718 -1.486876 13 1 0 -1.027863 -0.627916 -1.732183 14 1 0 -1.253270 -2.402668 -1.369040 15 1 0 1.178248 -2.725406 -1.240456 16 1 0 1.464725 -0.976253 -1.677105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336102 0.000000 3 H 1.081472 2.084629 0.000000 4 H 2.107068 1.076419 3.053841 0.000000 5 H 2.121246 1.079119 2.437560 1.829071 0.000000 6 C 1.457106 2.474614 2.163211 2.743977 3.455217 7 C 2.482351 2.992455 3.401239 2.747545 4.064193 8 H 2.158929 3.384668 2.404407 3.791474 4.257842 9 H 3.457391 4.060106 4.270837 3.782070 5.125140 10 H 2.772418 2.781557 3.826335 2.170644 3.819593 11 C 2.885266 2.241042 3.738495 1.780296 2.782579 12 C 3.318785 3.051360 4.276001 2.440343 3.856203 13 H 2.377890 1.932622 3.000788 2.043437 2.312800 14 H 3.515475 2.500902 4.349932 1.842526 2.759260 15 H 4.162375 3.766699 5.185180 2.923199 4.561841 16 H 3.331491 3.488393 4.189768 3.118485 4.377166 6 7 8 9 10 6 C 0.000000 7 C 1.336035 0.000000 8 H 1.081648 2.080749 0.000000 9 H 2.112409 1.079328 2.416650 0.000000 10 H 2.114798 1.073471 3.055090 1.825861 0.000000 11 C 3.146849 2.941823 4.024158 3.723529 2.500173 12 C 2.964027 2.259818 3.774533 2.753637 1.828413 13 H 2.919418 3.170219 3.649646 4.003169 3.040435 14 H 3.998132 3.750336 4.953819 4.574694 3.075966 15 H 3.727962 2.734287 4.573387 3.045268 2.014579 16 H 2.593804 1.896267 3.156025 2.086513 1.997690 11 12 13 14 15 11 C 0.000000 12 C 1.325203 0.000000 13 H 1.077694 2.118106 0.000000 14 H 1.083451 2.103049 1.825493 0.000000 15 H 2.107470 1.086484 3.083534 2.456211 0.000000 16 H 2.124070 1.080334 2.517412 3.084973 1.825450 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 -1.473958 -0.485772 -0.131109 2 6 0 -0.676262 -1.407931 0.415217 3 1 0 -2.344854 -0.811984 -0.683112 4 1 0 0.193486 -1.129165 0.984872 5 1 0 -0.838190 -2.466635 0.283216 6 6 0 -1.177466 0.939822 -0.185254 7 6 0 -0.125620 1.533281 0.386074 8 1 0 -1.797851 1.523270 -0.852093 9 1 0 0.111981 2.568909 0.196418 10 1 0 0.534550 1.013399 1.054084 11 6 0 1.375581 -0.894555 -0.325497 12 6 0 1.731708 0.372427 -0.170278 13 1 0 0.610407 -1.214261 -1.013770 14 1 0 1.806414 -1.679498 0.284515 15 1 0 2.461555 0.669499 0.577732 16 1 0 1.338600 1.182840 -0.766783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979344 3.6081933 2.2013470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2475033014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995832 -0.006178 0.001489 0.090989 Ang= -10.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724299. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.541056760 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0000 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 -0.006803814 0.003074579 0.006375999 2 6 -0.002022791 0.015083395 0.044029396 3 1 0.002663846 -0.003999618 -0.001588259 4 1 -0.013757928 0.015787310 0.031077745 5 1 0.003521816 0.001337111 0.003384360 6 6 0.004698338 0.002911071 0.002400303 7 6 0.002300735 0.020434936 0.040138248 8 1 -0.002204616 -0.004095910 0.001973792 9 1 -0.003527510 0.000700938 0.002782941 10 1 0.010336425 0.014030706 0.028365686 11 6 0.005008155 -0.016177375 -0.050601568 12 6 0.000787646 -0.021013046 -0.047365510 13 1 0.010599681 -0.018500580 -0.026751438 14 1 0.005831786 0.002159445 -0.008394771 15 1 -0.004322339 0.005335807 -0.002479516 16 1 -0.013109428 -0.017068769 -0.023347408 ------------------------------------------------------------------- Cartesian Forces: Max 0.050601568 RMS 0.017571858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043712496 RMS 0.008682314 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00702 0.01259 0.01356 0.01457 0.01701 Eigenvalues --- 0.01761 0.01930 0.02046 0.02337 0.02464 Eigenvalues --- 0.02566 0.02647 0.02907 0.03520 0.03707 Eigenvalues --- 0.04757 0.05088 0.06028 0.06583 0.07292 Eigenvalues --- 0.08443 0.09051 0.09924 0.11370 0.12248 Eigenvalues --- 0.14917 0.15300 0.18939 0.26079 0.26772 Eigenvalues --- 0.28274 0.30263 0.32842 0.34119 0.34294 Eigenvalues --- 0.36034 0.36035 0.37063 0.37071 0.58990 Eigenvalues --- 0.59865 0.66110 Eigenvectors required to have negative eigenvalues: A9 D9 D3 D40 D34 1 -0.22701 0.22257 -0.22177 0.20263 -0.20230 D10 D32 D35 D33 D16 1 0.19592 -0.19498 -0.18681 -0.17746 0.17276 RFO step: Lambda0=7.042674154D-03 Lambda=-5.90937892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.037 Iteration 1 RMS(Cart)= 0.07293072 RMS(Int)= 0.00403927 Iteration 2 RMS(Cart)= 0.00455007 RMS(Int)= 0.00147768 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00147765 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52487 -0.00329 0.00000 0.00482 0.00504 2.52991 R2 2.04369 -0.00476 0.00000 -0.00036 -0.00036 2.04333 R3 2.75353 -0.00173 0.00000 -0.01047 -0.00992 2.74361 R4 2.03414 0.00083 0.00000 -0.00315 -0.00318 2.03096 R5 2.03924 -0.00386 0.00000 -0.00077 -0.00077 2.03847 R6 3.65213 0.04101 0.00000 -0.04749 -0.04579 3.60634 R7 3.36427 0.03056 0.00000 0.09247 0.09126 3.45554 R8 3.48187 0.01828 0.00000 0.09011 0.09019 3.57206 R9 2.52474 -0.00373 0.00000 0.00159 0.00198 2.52672 R10 2.04402 -0.00487 0.00000 -0.00091 -0.00091 2.04310 R11 2.03963 -0.00388 0.00000 -0.00117 -0.00117 2.03847 R12 2.02857 -0.00164 0.00000 0.00065 0.00027 2.02884 R13 3.58342 0.04371 0.00000 0.04902 0.04935 3.63277 R14 3.45520 0.03859 0.00000 -0.03296 -0.03438 3.42082 R15 2.50427 -0.00326 0.00000 0.00583 0.00527 2.50954 R16 2.03655 -0.00776 0.00000 0.00016 -0.00059 2.03596 R17 2.04743 -0.01043 0.00000 -0.00151 -0.00099 2.04643 R18 2.05316 -0.00703 0.00000 -0.00230 -0.00230 2.05086 R19 2.04154 -0.00578 0.00000 -0.00634 -0.00584 2.03569 A1 2.07294 0.00051 0.00000 -0.00517 -0.00456 2.06838 A2 2.17605 -0.00017 0.00000 -0.00149 -0.00362 2.17243 A3 2.02640 -0.00048 0.00000 0.00193 0.00258 2.02898 A4 2.11771 0.00402 0.00000 0.01389 0.00880 2.12651 A5 2.13829 -0.00334 0.00000 -0.00973 -0.00752 2.13078 A6 1.59678 0.00911 0.00000 0.08520 0.08492 1.68170 A7 2.02646 -0.00067 0.00000 -0.00324 -0.00066 2.02579 A8 1.39734 -0.01021 0.00000 0.08639 0.08542 1.48276 A9 1.67878 0.00105 0.00000 -0.15085 -0.15079 1.52799 A10 1.75291 0.00850 0.00000 -0.09742 -0.09713 1.65578 A11 2.01397 0.00489 0.00000 -0.04183 -0.04466 1.96931 A12 2.18817 -0.00093 0.00000 -0.01868 -0.02049 2.16768 A13 2.01966 -0.00002 0.00000 0.00902 0.00961 2.02927 A14 2.06643 0.00094 0.00000 0.00742 0.00834 2.07477 A15 2.12278 -0.00172 0.00000 0.01279 0.01381 2.13660 A16 2.13549 0.00240 0.00000 -0.01912 -0.01896 2.11653 A17 1.83987 0.00485 0.00000 -0.05945 -0.06139 1.77849 A18 2.02490 -0.00067 0.00000 0.00638 0.00514 2.03004 A19 1.47114 0.00354 0.00000 0.05555 0.05758 1.52872 A20 1.38367 -0.00738 0.00000 0.01595 0.01480 1.39847 A21 1.72717 0.00714 0.00000 0.00941 0.00627 1.73344 A22 1.79078 -0.00117 0.00000 0.00014 -0.00018 1.79060 A23 1.53033 -0.00346 0.00000 0.02442 0.02317 1.55350 A24 2.15224 -0.00126 0.00000 0.01242 0.01111 2.16335 A25 2.11747 0.00324 0.00000 -0.00511 -0.00539 2.11207 A26 2.01196 -0.00235 0.00000 -0.00524 -0.00438 2.00758 A27 1.81073 -0.00231 0.00000 -0.02463 -0.02758 1.78315 A28 1.45349 0.00275 0.00000 -0.02785 -0.02652 1.42697 A29 1.43893 -0.00409 0.00000 0.05536 0.05565 1.49457 A30 2.12066 0.00128 0.00000 -0.00359 -0.00344 2.11722 A31 2.15884 -0.00316 0.00000 0.00787 0.00674 2.16559 A32 2.00365 0.00191 0.00000 -0.00431 -0.00332 2.00033 A33 1.60100 0.00509 0.00000 -0.01921 -0.02299 1.57802 A34 1.65481 0.00551 0.00000 -0.03110 -0.03499 1.61982 D1 -3.12624 -0.00305 0.00000 0.00529 0.00503 -3.12122 D2 0.05783 -0.00306 0.00000 -0.02154 -0.02146 0.03637 D3 1.77355 0.00370 0.00000 -0.14729 -0.14739 1.62616 D4 0.15469 -0.00174 0.00000 0.04720 0.04772 0.20240 D5 -2.94442 -0.00175 0.00000 0.02037 0.02123 -2.92320 D6 -1.22871 0.00501 0.00000 -0.10538 -0.10470 -1.33341 D7 -0.09243 -0.00093 0.00000 0.10718 0.10660 0.01417 D8 2.90299 -0.00094 0.00000 0.08976 0.08830 2.99130 D9 -3.09803 0.00028 0.00000 0.14858 0.14892 -2.94912 D10 -0.10261 0.00027 0.00000 0.13116 0.13062 0.02801 D11 -1.46383 -0.00311 0.00000 -0.09656 -0.09577 -1.55960 D12 -2.04211 0.00258 0.00000 -0.03568 -0.03521 -2.07731 D13 1.63787 -0.00317 0.00000 -0.07155 -0.07096 1.56691 D14 1.05960 0.00252 0.00000 -0.01067 -0.01040 1.04920 D15 0.03109 0.00048 0.00000 0.05578 0.05616 0.08724 D16 -0.54719 0.00617 0.00000 0.11666 0.11672 -0.43047 D17 2.07132 0.00178 0.00000 -0.10169 -0.09801 1.97332 D18 -0.05054 -0.00137 0.00000 -0.09301 -0.09735 -0.14790 D19 -2.06626 -0.00016 0.00000 -0.11436 -0.11401 -2.18026 D20 2.10322 -0.00385 0.00000 -0.08008 -0.08216 2.02106 D21 -0.05498 -0.00159 0.00000 -0.09878 -0.09940 -0.15438 D22 2.99176 0.00169 0.00000 -0.03034 -0.03195 2.95981 D23 -0.14470 0.00020 0.00000 -0.04203 -0.04295 -0.18764 D24 1.37232 -0.00513 0.00000 -0.06422 -0.06630 1.30602 D25 -0.00010 0.00178 0.00000 -0.01254 -0.01322 -0.01332 D26 -3.13656 0.00029 0.00000 -0.02423 -0.02422 3.12240 D27 -1.61954 -0.00504 0.00000 -0.04641 -0.04758 -1.66712 D28 1.55889 0.00413 0.00000 0.00591 0.00419 1.56308 D29 -1.57784 0.00272 0.00000 -0.00519 -0.00620 -1.58404 D30 -0.21361 0.00302 0.00000 0.06547 0.06627 -0.14734 D31 -1.74560 -0.00091 0.00000 -0.10564 -0.10459 -1.85019 D32 2.42099 -0.00029 0.00000 -0.13047 -0.12862 2.29238 D33 0.36362 -0.00022 0.00000 -0.11887 -0.11740 0.24622 D34 -1.76786 0.00419 0.00000 -0.13428 -0.13357 -1.90143 D35 2.40600 0.00230 0.00000 -0.12440 -0.12547 2.28053 D36 0.37772 0.00010 0.00000 -0.11481 -0.11588 0.26184 D37 -0.17611 -0.00044 0.00000 0.10012 0.09974 -0.07637 D38 1.40331 0.00176 0.00000 0.05068 0.05062 1.45393 D39 -1.74733 0.00690 0.00000 0.04672 0.04832 -1.69901 D40 1.49219 -0.00586 0.00000 0.13387 0.13165 1.62384 D41 3.07161 -0.00367 0.00000 0.08443 0.08253 -3.12904 D42 -0.07903 0.00147 0.00000 0.08047 0.08023 0.00120 D43 -1.58741 0.00178 0.00000 0.09170 0.09129 -1.49611 D44 -0.00799 0.00397 0.00000 0.04225 0.04217 0.03419 D45 3.12456 0.00911 0.00000 0.03830 0.03988 -3.11875 D46 0.03012 0.00050 0.00000 0.05494 0.05627 0.08639 D47 -1.77762 0.00437 0.00000 0.03705 0.03925 -1.73837 D48 1.30541 -0.00266 0.00000 0.07684 0.07734 1.38275 D49 -0.20847 0.00284 0.00000 0.06491 0.06514 -0.14332 D50 1.56336 -0.00261 0.00000 0.07147 0.06909 1.63245 D51 -1.58672 0.00221 0.00000 0.06776 0.06692 -1.51980 Item Value Threshold Converged? Maximum Force 0.043712 0.000450 NO RMS Force 0.008682 0.000300 NO Maximum Displacement 0.250151 0.001800 NO RMS Displacement 0.073565 0.001200 NO Predicted change in Energy=-3.268256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675303 0.690820 0.200523 2 6 0 -1.428217 -0.413312 0.121033 3 1 0 -1.155717 1.652545 0.084520 4 1 0 -1.009691 -1.395211 0.246600 5 1 0 -2.485922 -0.371845 -0.086729 6 6 0 0.776448 0.696023 0.217310 7 6 0 1.532872 -0.403777 0.139501 8 1 0 1.252422 1.663648 0.139416 9 1 0 2.600313 -0.362063 -0.010317 10 1 0 1.102854 -1.383389 0.229468 11 6 0 -0.607831 -1.620109 -1.523053 12 6 0 0.717963 -1.695582 -1.511595 13 1 0 -1.157380 -0.719902 -1.742997 14 1 0 -1.217873 -2.482722 -1.285404 15 1 0 1.227846 -2.628864 -1.295230 16 1 0 1.371659 -0.865034 -1.719744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338770 0.000000 3 H 1.081281 2.084071 0.000000 4 H 2.113165 1.074736 3.055554 0.000000 5 H 2.118988 1.078714 2.428358 1.826922 0.000000 6 C 1.451858 2.469907 2.160054 2.750347 3.446134 7 C 2.465341 2.961161 3.385262 2.731123 4.025283 8 H 2.160151 3.391154 2.408791 3.805951 4.262580 9 H 3.447126 4.030996 4.263263 3.763712 5.086818 10 H 2.732219 2.712770 3.786693 2.112647 3.741993 11 C 2.883689 2.198275 3.687104 1.828591 2.673652 12 C 3.250763 2.985930 4.155505 2.483196 3.747987 13 H 2.449450 1.908391 2.994716 2.106265 2.151602 14 H 3.545946 2.510930 4.356718 1.890253 2.738718 15 H 4.108474 3.737531 5.090732 2.984244 4.510729 16 H 3.209075 3.381097 3.997650 3.133436 4.217926 6 7 8 9 10 6 C 0.000000 7 C 1.337083 0.000000 8 H 1.081165 2.086361 0.000000 9 H 2.120812 1.078711 2.437773 0.000000 10 H 2.104909 1.073614 3.052034 1.828384 0.000000 11 C 3.210851 2.970885 4.124004 3.763408 2.460449 12 C 2.951662 2.249212 3.780993 2.752335 1.810222 13 H 3.096343 3.298665 3.877104 4.153370 3.072375 14 H 4.042263 3.730813 5.032381 4.549899 2.981466 15 H 3.680545 2.665053 4.525978 2.945005 1.972697 16 H 2.557998 1.922379 3.140849 2.164420 2.034791 11 12 13 14 15 11 C 0.000000 12 C 1.327990 0.000000 13 H 1.077382 2.126596 0.000000 14 H 1.082927 2.101955 1.822248 0.000000 15 H 2.106941 1.085269 3.087707 2.450101 0.000000 16 H 2.127723 1.077243 2.533306 3.084030 1.819887 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 -1.348785 -0.718324 -0.154964 2 6 0 -0.400123 -1.473181 0.412958 3 1 0 -2.079830 -1.199483 -0.789967 4 1 0 0.341610 -1.053790 1.067938 5 1 0 -0.325621 -2.533607 0.229734 6 6 0 -1.350278 0.733525 -0.159836 7 6 0 -0.393350 1.487888 0.390634 8 1 0 -2.099662 1.209192 -0.777154 9 1 0 -0.333856 2.553204 0.231954 10 1 0 0.359466 1.058329 1.024191 11 6 0 1.532404 -0.676480 -0.267499 12 6 0 1.599354 0.649282 -0.229709 13 1 0 0.910330 -1.228248 -0.952575 14 1 0 2.103642 -1.283919 0.423468 15 1 0 2.250378 1.161311 0.471579 16 1 0 1.038210 1.300749 -0.878679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5228370 3.6443642 2.2218014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7878618157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996022 0.005462 -0.000206 -0.088942 Ang= 10.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724301. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.541375498 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0000 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 -0.006637292 0.002832402 0.003956263 2 6 -0.001525659 0.018291006 0.043716404 3 1 0.002579954 -0.003786521 0.000939646 4 1 -0.012260485 0.014726583 0.028330385 5 1 0.002985763 0.001006083 0.004701028 6 6 0.004822104 0.002757692 0.001238009 7 6 0.002146628 0.016203274 0.042297260 8 1 -0.002401950 -0.004048768 0.000328536 9 1 -0.003486010 0.001053825 0.002965255 10 1 0.012665633 0.012702828 0.028369319 11 6 0.002156387 -0.017055147 -0.049181663 12 6 -0.000517007 -0.018159615 -0.047840340 13 1 0.011562236 -0.018227339 -0.025478152 14 1 0.004813248 0.001900487 -0.007956117 15 1 -0.004984260 0.004791084 -0.001621146 16 1 -0.011919292 -0.014987873 -0.024764686 ------------------------------------------------------------------- Cartesian Forces: Max 0.049181663 RMS 0.017301030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042800984 RMS 0.008509694 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00657 0.01027 0.01356 0.01533 0.01724 Eigenvalues --- 0.01757 0.01950 0.02044 0.02335 0.02451 Eigenvalues --- 0.02593 0.02640 0.02934 0.03519 0.03697 Eigenvalues --- 0.04727 0.05073 0.06033 0.06579 0.07280 Eigenvalues --- 0.08472 0.09043 0.09925 0.11376 0.12227 Eigenvalues --- 0.14865 0.15193 0.18903 0.25990 0.26730 Eigenvalues --- 0.28253 0.30263 0.32852 0.34133 0.34299 Eigenvalues --- 0.36034 0.36035 0.37063 0.37069 0.58968 Eigenvalues --- 0.59851 0.66127 Eigenvectors required to have negative eigenvalues: D40 A9 D3 A10 D9 1 -0.26730 0.22724 0.22472 0.20591 -0.19705 A8 D16 D34 D19 D11 1 -0.18308 -0.18177 0.17141 0.17106 0.16513 RFO step: Lambda0=8.910552355D-03 Lambda=-5.77486564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.04431929 RMS(Int)= 0.00174345 Iteration 2 RMS(Cart)= 0.00186972 RMS(Int)= 0.00069584 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00069584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00355 0.00000 0.00107 0.00114 2.53105 R2 2.04333 -0.00461 0.00000 -0.00231 -0.00231 2.04101 R3 2.74361 -0.00123 0.00000 -0.00624 -0.00619 2.73742 R4 2.03096 0.00043 0.00000 -0.00572 -0.00543 2.02553 R5 2.03847 -0.00379 0.00000 -0.00251 -0.00251 2.03597 R6 3.60634 0.04091 0.00000 0.06855 0.06913 3.67546 R7 3.45554 0.02965 0.00000 0.12982 0.12928 3.58482 R8 3.57206 0.01729 0.00000 0.08277 0.08327 3.65533 R9 2.52672 -0.00294 0.00000 0.00006 0.00003 2.52675 R10 2.04310 -0.00470 0.00000 -0.00253 -0.00253 2.04057 R11 2.03847 -0.00382 0.00000 -0.00283 -0.00283 2.03564 R12 2.02884 -0.00214 0.00000 -0.00543 -0.00582 2.02301 R13 3.63277 0.04280 0.00000 0.12244 0.12230 3.75507 R14 3.42082 0.03873 0.00000 0.05928 0.05912 3.47994 R15 2.50954 -0.00246 0.00000 0.00295 0.00293 2.51246 R16 2.03596 -0.00767 0.00000 -0.00779 -0.00799 2.02797 R17 2.04643 -0.01007 0.00000 -0.00507 -0.00559 2.04085 R18 2.05086 -0.00679 0.00000 -0.00516 -0.00516 2.04570 R19 2.03569 -0.00530 0.00000 -0.00777 -0.00747 2.02823 A1 2.06838 0.00066 0.00000 -0.00238 -0.00232 2.06606 A2 2.17243 -0.00038 0.00000 -0.00334 -0.00416 2.16828 A3 2.02898 -0.00040 0.00000 -0.00003 0.00004 2.02903 A4 2.12651 0.00384 0.00000 0.00376 0.00155 2.12806 A5 2.13078 -0.00258 0.00000 -0.00608 -0.00539 2.12538 A6 1.68170 0.00727 0.00000 0.05598 0.05534 1.73704 A7 2.02579 -0.00126 0.00000 0.00284 0.00371 2.02950 A8 1.48276 -0.01053 0.00000 0.06999 0.06939 1.55215 A9 1.52799 0.00279 0.00000 -0.09399 -0.09343 1.43456 A10 1.65578 0.00864 0.00000 -0.07991 -0.07974 1.57604 A11 1.96931 0.00454 0.00000 -0.05127 -0.05279 1.91652 A12 2.16768 0.00003 0.00000 -0.01046 -0.01134 2.15634 A13 2.02927 -0.00055 0.00000 0.00294 0.00316 2.03243 A14 2.07477 0.00056 0.00000 0.00407 0.00440 2.07917 A15 2.13660 -0.00202 0.00000 0.00471 0.00500 2.14160 A16 2.11653 0.00255 0.00000 -0.00710 -0.00695 2.10958 A17 1.77849 0.00499 0.00000 -0.03834 -0.03844 1.74005 A18 2.03004 -0.00053 0.00000 0.00232 0.00181 2.03185 A19 1.52872 0.00287 0.00000 0.02270 0.02303 1.55175 A20 1.39847 -0.00707 0.00000 0.02891 0.02841 1.42687 A21 1.73344 0.00675 0.00000 -0.02202 -0.02297 1.71047 A22 1.79060 -0.00091 0.00000 -0.00429 -0.00444 1.78616 A23 1.55350 -0.00315 0.00000 0.04367 0.04279 1.59629 A24 2.16335 -0.00145 0.00000 0.00911 0.00914 2.17249 A25 2.11207 0.00332 0.00000 -0.00498 -0.00598 2.10610 A26 2.00758 -0.00200 0.00000 -0.00351 -0.00306 2.00452 A27 1.78315 -0.00128 0.00000 -0.01372 -0.01448 1.76867 A28 1.42697 0.00247 0.00000 -0.03489 -0.03487 1.39210 A29 1.49457 -0.00443 0.00000 0.06117 0.06137 1.55595 A30 2.11722 0.00118 0.00000 -0.00527 -0.00543 2.11179 A31 2.16559 -0.00307 0.00000 0.00525 0.00441 2.16999 A32 2.00033 0.00193 0.00000 -0.00012 0.00078 2.00111 A33 1.57802 0.00500 0.00000 -0.04539 -0.04694 1.53108 A34 1.61982 0.00513 0.00000 -0.05177 -0.05240 1.56742 D1 -3.12122 -0.00283 0.00000 0.02420 0.02406 -3.09716 D2 0.03637 -0.00280 0.00000 -0.01626 -0.01622 0.02015 D3 1.62616 0.00477 0.00000 -0.09333 -0.09331 1.53285 D4 0.20240 -0.00199 0.00000 0.06298 0.06304 0.26545 D5 -2.92320 -0.00196 0.00000 0.02252 0.02277 -2.90043 D6 -1.33341 0.00561 0.00000 -0.05455 -0.05432 -1.38773 D7 0.01417 -0.00166 0.00000 0.04694 0.04678 0.06095 D8 2.99130 -0.00140 0.00000 0.02282 0.02241 3.01371 D9 -2.94912 -0.00094 0.00000 0.08514 0.08523 -2.86388 D10 0.02801 -0.00069 0.00000 0.06102 0.06086 0.08887 D11 -1.55960 -0.00241 0.00000 -0.07253 -0.07210 -1.63170 D12 -2.07731 0.00251 0.00000 -0.02211 -0.02278 -2.10010 D13 1.56691 -0.00246 0.00000 -0.03445 -0.03399 1.53292 D14 1.04920 0.00246 0.00000 0.01597 0.01532 1.06452 D15 0.08724 -0.00050 0.00000 0.03636 0.03629 0.12353 D16 -0.43047 0.00442 0.00000 0.08679 0.08560 -0.34486 D17 1.97332 0.00192 0.00000 -0.06190 -0.05986 1.91346 D18 -0.14790 -0.00088 0.00000 -0.06907 -0.07185 -0.21974 D19 -2.18026 -0.00025 0.00000 -0.07678 -0.07655 -2.25682 D20 2.02106 -0.00376 0.00000 -0.04891 -0.05040 1.97066 D21 -0.15438 -0.00133 0.00000 -0.06909 -0.07087 -0.22525 D22 2.95981 0.00198 0.00000 -0.02757 -0.02810 2.93171 D23 -0.18764 0.00074 0.00000 -0.04152 -0.04170 -0.22934 D24 1.30602 -0.00424 0.00000 -0.03126 -0.03198 1.27404 D25 -0.01332 0.00182 0.00000 -0.00272 -0.00295 -0.01627 D26 3.12240 0.00057 0.00000 -0.01667 -0.01654 3.10586 D27 -1.66712 -0.00440 0.00000 -0.00641 -0.00683 -1.67395 D28 1.56308 0.00315 0.00000 0.00738 0.00638 1.56946 D29 -1.58404 0.00197 0.00000 -0.00575 -0.00638 -1.59042 D30 -0.14734 0.00169 0.00000 0.03471 0.03411 -0.11323 D31 -1.85019 -0.00078 0.00000 -0.05307 -0.05242 -1.90261 D32 2.29238 0.00023 0.00000 -0.05971 -0.05897 2.23341 D33 0.24622 0.00043 0.00000 -0.05319 -0.05304 0.19318 D34 -1.90143 0.00471 0.00000 -0.06992 -0.07010 -1.97153 D35 2.28053 0.00304 0.00000 -0.05933 -0.06041 2.22012 D36 0.26184 0.00057 0.00000 -0.05252 -0.05328 0.20856 D37 -0.07637 -0.00136 0.00000 0.05723 0.05736 -0.01901 D38 1.45393 0.00103 0.00000 0.00661 0.00670 1.46062 D39 -1.69901 0.00576 0.00000 -0.01007 -0.00967 -1.70868 D40 1.62384 -0.00637 0.00000 0.11143 0.11082 1.73466 D41 -3.12904 -0.00398 0.00000 0.06081 0.06016 -3.06889 D42 0.00120 0.00075 0.00000 0.04413 0.04379 0.04499 D43 -1.49611 0.00110 0.00000 0.07463 0.07461 -1.42151 D44 0.03419 0.00349 0.00000 0.02402 0.02394 0.05813 D45 -3.11875 0.00822 0.00000 0.00733 0.00757 -3.11117 D46 0.08639 -0.00029 0.00000 0.03712 0.03710 0.12350 D47 -1.73837 0.00321 0.00000 0.01073 0.01058 -1.72779 D48 1.38275 -0.00379 0.00000 0.04551 0.04487 1.42762 D49 -0.14332 0.00167 0.00000 0.03337 0.03263 -0.11069 D50 1.63245 -0.00306 0.00000 0.05842 0.05762 1.69007 D51 -1.51980 0.00138 0.00000 0.04270 0.04214 -1.47766 Item Value Threshold Converged? Maximum Force 0.042801 0.000450 NO RMS Force 0.008510 0.000300 NO Maximum Displacement 0.144046 0.001800 NO RMS Displacement 0.044727 0.001200 NO Predicted change in Energy=-9.654448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655914 0.692682 0.196413 2 6 0 -1.408614 -0.412167 0.114724 3 1 0 -1.125487 1.648265 0.015069 4 1 0 -1.011073 -1.385586 0.322826 5 1 0 -2.453884 -0.368794 -0.142748 6 6 0 0.791589 0.690310 0.252219 7 6 0 1.532824 -0.418700 0.160035 8 1 0 1.276763 1.653196 0.193278 9 1 0 2.599807 -0.395130 0.013821 10 1 0 1.085355 -1.387297 0.247403 11 6 0 -0.629652 -1.634452 -1.518697 12 6 0 0.699672 -1.653124 -1.533530 13 1 0 -1.228242 -0.784708 -1.785696 14 1 0 -1.189855 -2.514061 -1.237996 15 1 0 1.246903 -2.561821 -1.317440 16 1 0 1.314252 -0.807386 -1.776381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339374 0.000000 3 H 1.080057 2.082179 0.000000 4 H 2.112183 1.071863 3.051566 0.000000 5 H 2.115292 1.077387 2.420345 1.825467 0.000000 6 C 1.448580 2.464803 2.156176 2.750258 3.436684 7 C 2.455009 2.941795 3.370456 2.726313 3.998502 8 H 2.158202 3.388679 2.408856 3.805939 4.256652 9 H 3.437498 4.009728 4.248915 3.756986 5.056185 10 H 2.713103 2.681113 3.762504 2.097785 3.703483 11 C 2.890993 2.183764 3.657118 1.897004 2.612077 12 C 3.214517 2.949845 4.077809 2.538560 3.678138 13 H 2.537518 1.944972 3.028642 2.203198 2.091522 14 H 3.553283 2.509116 4.347329 1.934317 2.720204 15 H 4.062543 3.704575 5.012847 3.028607 4.459271 16 H 3.166019 3.338634 3.897671 3.185611 4.130371 6 7 8 9 10 6 C 0.000000 7 C 1.337098 0.000000 8 H 1.079823 2.087925 0.000000 9 H 2.122420 1.077213 2.445055 0.000000 10 H 2.098278 1.070533 3.046993 1.825519 0.000000 11 C 3.249705 2.995413 4.168202 3.783376 2.474156 12 C 2.947716 2.255241 3.774474 2.754516 1.841505 13 H 3.226220 3.397546 4.016811 4.247822 3.138366 14 H 4.051525 3.709179 5.049632 4.518679 2.941529 15 H 3.639711 2.618712 4.477671 2.880478 1.963247 16 H 2.575168 1.987098 3.152052 2.242194 2.117639 11 12 13 14 15 11 C 0.000000 12 C 1.329538 0.000000 13 H 1.073155 2.129457 0.000000 14 H 1.079969 2.097348 1.814418 0.000000 15 H 2.102850 1.082538 3.082814 2.438521 0.000000 16 H 2.128192 1.073292 2.542612 3.077848 1.814719 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 -1.258580 -0.844649 -0.170199 2 6 0 -0.238054 -1.486701 0.413085 3 1 0 -1.883686 -1.393350 -0.859177 4 1 0 0.393442 -1.009118 1.135592 5 1 0 -0.020200 -2.519617 0.197710 6 6 0 -1.434507 0.593081 -0.151062 7 6 0 -0.555075 1.437919 0.397280 8 1 0 -2.231995 0.988231 -0.762526 9 1 0 -0.597782 2.503260 0.243619 10 1 0 0.226935 1.079606 1.034549 11 6 0 1.614361 -0.528539 -0.234453 12 6 0 1.504134 0.796147 -0.261428 13 1 0 1.137427 -1.192064 -0.930105 14 1 0 2.224436 -1.015486 0.511888 15 1 0 2.063373 1.416246 0.427497 16 1 0 0.894378 1.338747 -0.958379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458053 3.6330090 2.2326117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8351679150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998573 0.003215 0.002662 -0.053234 Ang= 6.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724346. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.551109766 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0000 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 -0.004890657 0.002660968 0.000884058 2 6 -0.001742704 0.017834549 0.040237635 3 1 0.002035511 -0.002681407 0.002270128 4 1 -0.010611065 0.011982416 0.023953961 5 1 0.001774076 0.000922420 0.006252085 6 6 0.003592661 0.002826817 -0.000351787 7 6 0.002128085 0.013150498 0.039211925 8 1 -0.001934985 -0.003232723 -0.000060301 9 1 -0.002543772 0.001219337 0.003356447 10 1 0.011807603 0.009468223 0.025663531 11 6 0.002503440 -0.016677430 -0.043157053 12 6 -0.001504683 -0.015901761 -0.044198457 13 1 0.010364338 -0.013931606 -0.022604066 14 1 0.003143615 0.000275502 -0.007367224 15 1 -0.004272688 0.003497780 -0.001616861 16 1 -0.009848777 -0.011413581 -0.022474021 ------------------------------------------------------------------- Cartesian Forces: Max 0.044198457 RMS 0.015489494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038156417 RMS 0.007628203 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00702 0.01030 0.01376 0.01529 0.01720 Eigenvalues --- 0.01753 0.01950 0.02041 0.02336 0.02447 Eigenvalues --- 0.02586 0.02627 0.02935 0.03493 0.03679 Eigenvalues --- 0.04657 0.05043 0.06011 0.06492 0.07244 Eigenvalues --- 0.08411 0.09015 0.09882 0.11309 0.12110 Eigenvalues --- 0.14779 0.15076 0.18819 0.25748 0.26575 Eigenvalues --- 0.28154 0.30214 0.32782 0.34085 0.34292 Eigenvalues --- 0.36029 0.36034 0.37061 0.37067 0.58900 Eigenvalues --- 0.59793 0.66097 Eigenvectors required to have negative eigenvalues: D40 D16 D18 D21 A10 1 0.28395 0.20163 -0.19728 -0.19582 -0.19342 D34 D19 A29 D3 D41 1 -0.18011 -0.17906 0.17706 -0.17671 0.17577 RFO step: Lambda0=7.456744309D-03 Lambda=-5.12114287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.04429389 RMS(Int)= 0.00190805 Iteration 2 RMS(Cart)= 0.00204937 RMS(Int)= 0.00081059 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00081058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53105 -0.00225 0.00000 0.00616 0.00643 2.53748 R2 2.04101 -0.00364 0.00000 -0.00081 -0.00081 2.04020 R3 2.73742 -0.00106 0.00000 -0.01319 -0.01337 2.72405 R4 2.02553 0.00088 0.00000 -0.00192 -0.00145 2.02408 R5 2.03597 -0.00318 0.00000 -0.00112 -0.00112 2.03485 R6 3.67546 0.03695 0.00000 0.07150 0.07236 3.74783 R7 3.58482 0.02640 0.00000 0.11354 0.11260 3.69742 R8 3.65533 0.01587 0.00000 0.06435 0.06496 3.72029 R9 2.52675 -0.00159 0.00000 0.00335 0.00283 2.52958 R10 2.04057 -0.00375 0.00000 -0.00120 -0.00120 2.03937 R11 2.03564 -0.00295 0.00000 -0.00174 -0.00174 2.03390 R12 2.02301 -0.00081 0.00000 -0.00138 -0.00173 2.02128 R13 3.75507 0.03816 0.00000 0.09694 0.09638 3.85146 R14 3.47994 0.03517 0.00000 0.05318 0.05318 3.53312 R15 2.51246 -0.00157 0.00000 0.00625 0.00646 2.51892 R16 2.02797 -0.00517 0.00000 -0.00327 -0.00299 2.02498 R17 2.04085 -0.00760 0.00000 -0.00310 -0.00338 2.03747 R18 2.04570 -0.00542 0.00000 -0.00315 -0.00315 2.04255 R19 2.02823 -0.00408 0.00000 -0.00672 -0.00651 2.02172 A1 2.06606 0.00080 0.00000 -0.00497 -0.00498 2.06108 A2 2.16828 -0.00043 0.00000 -0.00277 -0.00315 2.16513 A3 2.02903 -0.00038 0.00000 0.00195 0.00187 2.03090 A4 2.12806 0.00378 0.00000 0.01272 0.01094 2.13900 A5 2.12538 -0.00220 0.00000 -0.01144 -0.01154 2.11384 A6 1.73704 0.00502 0.00000 0.04715 0.04600 1.78303 A7 2.02950 -0.00159 0.00000 -0.00264 -0.00273 2.02678 A8 1.55215 -0.00978 0.00000 0.07476 0.07276 1.62491 A9 1.43456 0.00413 0.00000 -0.06754 -0.06629 1.36826 A10 1.57604 0.00831 0.00000 -0.08834 -0.08811 1.48793 A11 1.91652 0.00454 0.00000 -0.05242 -0.05462 1.86189 A12 2.15634 0.00063 0.00000 -0.01650 -0.01780 2.13854 A13 2.03243 -0.00072 0.00000 0.00774 0.00819 2.04062 A14 2.07917 0.00022 0.00000 0.00509 0.00561 2.08478 A15 2.14160 -0.00203 0.00000 0.00795 0.00819 2.14979 A16 2.10958 0.00234 0.00000 -0.01266 -0.01248 2.09711 A17 1.74005 0.00457 0.00000 -0.04433 -0.04466 1.69539 A18 2.03185 -0.00033 0.00000 0.00433 0.00370 2.03555 A19 1.55175 0.00256 0.00000 0.01044 0.01081 1.56256 A20 1.42687 -0.00637 0.00000 0.05669 0.05625 1.48313 A21 1.71047 0.00593 0.00000 -0.05552 -0.05672 1.65376 A22 1.78616 -0.00033 0.00000 0.00612 0.00594 1.79210 A23 1.59629 -0.00299 0.00000 0.05599 0.05421 1.65050 A24 2.17249 -0.00146 0.00000 0.01408 0.01400 2.18649 A25 2.10610 0.00314 0.00000 -0.00944 -0.01107 2.09503 A26 2.00452 -0.00161 0.00000 -0.00537 -0.00523 1.99928 A27 1.76867 -0.00093 0.00000 -0.02541 -0.02663 1.74205 A28 1.39210 0.00249 0.00000 -0.03038 -0.02996 1.36214 A29 1.55595 -0.00427 0.00000 0.08358 0.08391 1.63985 A30 2.11179 0.00133 0.00000 -0.00493 -0.00544 2.10635 A31 2.16999 -0.00289 0.00000 0.00667 0.00609 2.17608 A32 2.00111 0.00165 0.00000 -0.00252 -0.00195 1.99916 A33 1.53108 0.00456 0.00000 -0.06553 -0.06708 1.46400 A34 1.56742 0.00483 0.00000 -0.07094 -0.07176 1.49566 D1 -3.09716 -0.00259 0.00000 0.04094 0.04093 -3.05622 D2 0.02015 -0.00257 0.00000 -0.02893 -0.02892 -0.00876 D3 1.53285 0.00509 0.00000 -0.08160 -0.08133 1.45152 D4 0.26545 -0.00249 0.00000 0.07254 0.07262 0.33806 D5 -2.90043 -0.00247 0.00000 0.00266 0.00277 -2.89766 D6 -1.38773 0.00520 0.00000 -0.05000 -0.04965 -1.43738 D7 0.06095 -0.00191 0.00000 0.03260 0.03277 0.09372 D8 3.01371 -0.00106 0.00000 0.01093 0.01066 3.02437 D9 -2.86388 -0.00195 0.00000 0.06437 0.06473 -2.79916 D10 0.08887 -0.00110 0.00000 0.04270 0.04262 0.13149 D11 -1.63170 -0.00112 0.00000 -0.05505 -0.05576 -1.68746 D12 -2.10010 0.00254 0.00000 -0.00326 -0.00425 -2.10435 D13 1.53292 -0.00113 0.00000 0.01133 0.01097 1.54389 D14 1.06452 0.00254 0.00000 0.06312 0.06248 1.12700 D15 0.12353 -0.00098 0.00000 0.04907 0.04868 0.17221 D16 -0.34486 0.00268 0.00000 0.10085 0.10018 -0.24468 D17 1.91346 0.00205 0.00000 -0.06555 -0.06369 1.84977 D18 -0.21974 -0.00039 0.00000 -0.09638 -0.09924 -0.31898 D19 -2.25682 -0.00001 0.00000 -0.08760 -0.08752 -2.34434 D20 1.97066 -0.00345 0.00000 -0.06407 -0.06480 1.90586 D21 -0.22525 -0.00101 0.00000 -0.09602 -0.09805 -0.32330 D22 2.93171 0.00250 0.00000 -0.02435 -0.02511 2.90660 D23 -0.22934 0.00132 0.00000 -0.04831 -0.04838 -0.27772 D24 1.27404 -0.00315 0.00000 -0.00956 -0.01026 1.26378 D25 -0.01627 0.00172 0.00000 -0.00231 -0.00264 -0.01892 D26 3.10586 0.00054 0.00000 -0.02627 -0.02592 3.07994 D27 -1.67395 -0.00393 0.00000 0.01248 0.01221 -1.66174 D28 1.56946 0.00236 0.00000 0.01944 0.01778 1.58724 D29 -1.59042 0.00123 0.00000 -0.00302 -0.00395 -1.59437 D30 -0.11323 0.00094 0.00000 0.03703 0.03632 -0.07691 D31 -1.90261 -0.00075 0.00000 -0.05509 -0.05398 -1.95659 D32 2.23341 0.00042 0.00000 -0.06128 -0.06050 2.17291 D33 0.19318 0.00059 0.00000 -0.05849 -0.05858 0.13460 D34 -1.97153 0.00473 0.00000 -0.08460 -0.08462 -2.05615 D35 2.22012 0.00297 0.00000 -0.07805 -0.07914 2.14098 D36 0.20856 0.00065 0.00000 -0.06128 -0.06188 0.14668 D37 -0.01901 -0.00182 0.00000 0.05487 0.05498 0.03596 D38 1.46062 0.00077 0.00000 0.00356 0.00383 1.46446 D39 -1.70868 0.00497 0.00000 -0.03288 -0.03243 -1.74111 D40 1.73466 -0.00634 0.00000 0.13500 0.13423 1.86889 D41 -3.06889 -0.00375 0.00000 0.08368 0.08308 -2.98580 D42 0.04499 0.00045 0.00000 0.04724 0.04682 0.09181 D43 -1.42151 0.00037 0.00000 0.07077 0.07051 -1.35100 D44 0.05813 0.00296 0.00000 0.01946 0.01936 0.07749 D45 -3.11117 0.00715 0.00000 -0.01698 -0.01690 -3.12807 D46 0.12350 -0.00067 0.00000 0.04987 0.04933 0.17283 D47 -1.72779 0.00221 0.00000 -0.00127 -0.00250 -1.73029 D48 1.42762 -0.00418 0.00000 0.05965 0.05819 1.48581 D49 -0.11069 0.00093 0.00000 0.03423 0.03396 -0.07673 D50 1.69007 -0.00360 0.00000 0.06254 0.06244 1.75252 D51 -1.47766 0.00036 0.00000 0.02812 0.02810 -1.44955 Item Value Threshold Converged? Maximum Force 0.038156 0.000450 NO RMS Force 0.007628 0.000300 NO Maximum Displacement 0.157106 0.001800 NO RMS Displacement 0.044986 0.001200 NO Predicted change in Energy=-4.193038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633918 0.689258 0.185969 2 6 0 -1.388832 -0.418279 0.105242 3 1 0 -1.094410 1.636713 -0.050408 4 1 0 -1.028419 -1.383966 0.396441 5 1 0 -2.426119 -0.365160 -0.178834 6 6 0 0.804961 0.680814 0.272531 7 6 0 1.525384 -0.443113 0.174453 8 1 0 1.303197 1.636669 0.220147 9 1 0 2.591504 -0.448279 0.026920 10 1 0 1.051569 -1.396089 0.281284 11 6 0 -0.643287 -1.634117 -1.505490 12 6 0 0.688559 -1.593894 -1.542086 13 1 0 -1.295300 -0.847573 -1.828744 14 1 0 -1.147695 -2.535366 -1.195980 15 1 0 1.273080 -2.478684 -1.332887 16 1 0 1.264169 -0.737706 -1.825259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342777 0.000000 3 H 1.079628 2.081803 0.000000 4 H 2.120893 1.071095 3.054264 0.000000 5 H 2.111128 1.076795 2.407786 1.822765 0.000000 6 C 1.441506 2.459414 2.150731 2.764046 3.426028 7 C 2.438234 2.915143 3.352545 2.730639 3.968030 8 H 2.156658 3.388663 2.412824 3.819915 4.251389 9 H 3.423834 3.981219 4.235461 3.757113 5.022528 10 H 2.683026 2.634893 3.730031 2.083209 3.656343 11 C 2.873882 2.151408 3.608200 1.956590 2.559055 12 C 3.154030 2.900226 3.980063 2.598071 3.615172 13 H 2.618844 1.983266 3.061782 2.304429 2.057590 14 H 3.545694 2.496674 4.326825 1.968693 2.716385 15 H 3.997428 3.660500 4.917952 3.079916 4.413944 16 H 3.111913 3.296556 3.788252 3.257232 4.058045 6 7 8 9 10 6 C 0.000000 7 C 1.338596 0.000000 8 H 1.079187 2.092116 0.000000 9 H 2.127654 1.076292 2.458471 0.000000 10 H 2.091510 1.069615 3.043793 1.826046 0.000000 11 C 3.258479 2.990624 4.179075 3.770725 2.474218 12 C 2.912160 2.229591 3.730923 2.719451 1.869647 13 H 3.341021 3.483194 4.137826 4.325526 3.203261 14 H 4.038960 3.660732 5.041643 4.453428 2.883925 15 H 3.574763 2.545443 4.398745 2.776664 1.956176 16 H 2.573673 2.038103 3.134146 2.296988 2.217247 11 12 13 14 15 11 C 0.000000 12 C 1.332956 0.000000 13 H 1.071572 2.138894 0.000000 14 H 1.078181 2.092364 1.808542 0.000000 15 H 2.101320 1.080871 3.082690 2.425306 0.000000 16 H 2.131711 1.069846 2.561828 3.073216 1.809285 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 -1.166646 -0.935905 -0.185323 2 6 0 -0.095152 -1.481312 0.412575 3 1 0 -1.695935 -1.526874 -0.917584 4 1 0 0.436225 -0.990472 1.202485 5 1 0 0.224454 -2.482119 0.176515 6 6 0 -1.484916 0.469469 -0.145750 7 6 0 -0.672550 1.376076 0.410993 8 1 0 -2.310112 0.800951 -0.757154 9 1 0 -0.787429 2.436577 0.267659 10 1 0 0.114354 1.063081 1.064363 11 6 0 1.655958 -0.395881 -0.207110 12 6 0 1.390330 0.907493 -0.293303 13 1 0 1.341239 -1.139513 -0.911546 14 1 0 2.290949 -0.766241 0.581620 15 1 0 1.861711 1.612020 0.377312 16 1 0 0.762398 1.352951 -1.036161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827156 3.6732495 2.2714082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5238473468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998999 0.001676 0.001568 -0.044678 Ang= 5.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.555499994 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0001 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 -0.002914906 0.003358441 -0.000531121 2 6 -0.003196840 0.015662510 0.036777101 3 1 0.001666640 -0.002013333 0.003525972 4 1 -0.008702313 0.011025478 0.021109325 5 1 0.001231769 0.000714453 0.006811745 6 6 0.001462544 0.003896567 -0.001714079 7 6 0.001458078 0.007839971 0.036752892 8 1 -0.001871324 -0.002869498 -0.000554976 9 1 -0.002114143 0.001358769 0.003929002 10 1 0.012284228 0.007599488 0.024676238 11 6 0.000238031 -0.015141282 -0.038241693 12 6 0.000621372 -0.013847488 -0.041677586 13 1 0.010545451 -0.011111278 -0.020454557 14 1 0.001916741 -0.000588230 -0.006614799 15 1 -0.004081452 0.002781379 -0.002035397 16 1 -0.008543876 -0.008665947 -0.021758066 ------------------------------------------------------------------- Cartesian Forces: Max 0.041677586 RMS 0.014139564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035114820 RMS 0.007023457 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00251 0.01120 0.01370 0.01525 0.01716 Eigenvalues --- 0.01750 0.01947 0.02037 0.02334 0.02443 Eigenvalues --- 0.02578 0.02620 0.02935 0.03457 0.03666 Eigenvalues --- 0.04594 0.04992 0.05975 0.06500 0.07190 Eigenvalues --- 0.08388 0.08968 0.09793 0.11192 0.11982 Eigenvalues --- 0.14674 0.14969 0.18698 0.25348 0.26269 Eigenvalues --- 0.27974 0.30148 0.32636 0.33980 0.34279 Eigenvalues --- 0.36023 0.36032 0.37058 0.37065 0.58815 Eigenvalues --- 0.59712 0.65998 Eigenvectors required to have negative eigenvalues: D40 D4 A29 A10 D41 1 -0.30284 -0.22422 -0.21988 0.21278 -0.20357 A21 A34 A20 A8 A33 1 0.20313 0.19595 -0.18950 -0.18434 0.18354 RFO step: Lambda0=5.465895502D-03 Lambda=-4.60247280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.02667974 RMS(Int)= 0.00078080 Iteration 2 RMS(Cart)= 0.00078734 RMS(Int)= 0.00036873 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00036873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 -0.00097 0.00000 0.00441 0.00438 2.54186 R2 2.04020 -0.00325 0.00000 -0.00206 -0.00206 2.03814 R3 2.72405 -0.00156 0.00000 -0.01173 -0.01192 2.71213 R4 2.02408 0.00008 0.00000 -0.00475 -0.00463 2.01945 R5 2.03485 -0.00295 0.00000 -0.00228 -0.00228 2.03257 R6 3.74783 0.03352 0.00000 0.11162 0.11164 3.85947 R7 3.69742 0.02395 0.00000 0.11522 0.11506 3.81248 R8 3.72029 0.01461 0.00000 0.06305 0.06344 3.78373 R9 2.52958 0.00092 0.00000 0.00430 0.00411 2.53369 R10 2.03937 -0.00338 0.00000 -0.00192 -0.00192 2.03744 R11 2.03390 -0.00264 0.00000 -0.00234 -0.00234 2.03155 R12 2.02128 -0.00172 0.00000 -0.00577 -0.00570 2.01558 R13 3.85146 0.03511 0.00000 0.11903 0.11868 3.97013 R14 3.53312 0.03297 0.00000 0.10984 0.11008 3.64320 R15 2.51892 0.00064 0.00000 0.00684 0.00703 2.52596 R16 2.02498 -0.00467 0.00000 -0.00625 -0.00588 2.01910 R17 2.03747 -0.00605 0.00000 -0.00481 -0.00531 2.03216 R18 2.04255 -0.00488 0.00000 -0.00468 -0.00468 2.03787 R19 2.02172 -0.00396 0.00000 -0.00783 -0.00781 2.01390 A1 2.06108 0.00110 0.00000 -0.00021 -0.00014 2.06093 A2 2.16513 -0.00084 0.00000 -0.00733 -0.00768 2.15745 A3 2.03090 -0.00020 0.00000 0.00238 0.00240 2.03330 A4 2.13900 0.00362 0.00000 0.00481 0.00400 2.14300 A5 2.11384 -0.00186 0.00000 -0.00857 -0.00897 2.10487 A6 1.78303 0.00333 0.00000 0.01818 0.01751 1.80054 A7 2.02678 -0.00175 0.00000 -0.00147 -0.00219 2.02459 A8 1.62491 -0.00906 0.00000 0.05156 0.05102 1.67593 A9 1.36826 0.00508 0.00000 -0.01567 -0.01497 1.35329 A10 1.48793 0.00792 0.00000 -0.05997 -0.05980 1.42813 A11 1.86189 0.00425 0.00000 -0.05100 -0.05152 1.81037 A12 2.13854 0.00161 0.00000 -0.00616 -0.00663 2.13191 A13 2.04062 -0.00122 0.00000 0.00329 0.00348 2.04411 A14 2.08478 -0.00014 0.00000 0.00035 0.00051 2.08529 A15 2.14979 -0.00203 0.00000 -0.00129 -0.00145 2.14834 A16 2.09711 0.00226 0.00000 -0.00254 -0.00262 2.09449 A17 1.69539 0.00400 0.00000 -0.02152 -0.02153 1.67386 A18 2.03555 -0.00028 0.00000 0.00273 0.00256 2.03812 A19 1.56256 0.00228 0.00000 -0.00771 -0.00785 1.55471 A20 1.48313 -0.00536 0.00000 0.05882 0.05874 1.54187 A21 1.65376 0.00514 0.00000 -0.06313 -0.06318 1.59057 A22 1.79210 0.00022 0.00000 0.00560 0.00551 1.79762 A23 1.65050 -0.00278 0.00000 0.05097 0.05042 1.70092 A24 2.18649 -0.00137 0.00000 0.00548 0.00490 2.19139 A25 2.09503 0.00299 0.00000 -0.00629 -0.00720 2.08782 A26 1.99928 -0.00125 0.00000 -0.00255 -0.00223 1.99705 A27 1.74205 -0.00064 0.00000 -0.02162 -0.02164 1.72041 A28 1.36214 0.00251 0.00000 -0.01438 -0.01429 1.34784 A29 1.63985 -0.00387 0.00000 0.06990 0.06993 1.70978 A30 2.10635 0.00168 0.00000 -0.00162 -0.00198 2.10438 A31 2.17608 -0.00305 0.00000 -0.00142 -0.00168 2.17440 A32 1.99916 0.00155 0.00000 0.00095 0.00086 2.00002 A33 1.46400 0.00437 0.00000 -0.05735 -0.05746 1.40655 A34 1.49566 0.00406 0.00000 -0.06220 -0.06237 1.43329 D1 -3.05622 -0.00219 0.00000 0.04610 0.04605 -3.01017 D2 -0.00876 -0.00223 0.00000 -0.02293 -0.02294 -0.03171 D3 1.45152 0.00542 0.00000 -0.03207 -0.03187 1.41965 D4 0.33806 -0.00247 0.00000 0.07024 0.07012 0.40818 D5 -2.89766 -0.00251 0.00000 0.00120 0.00113 -2.89654 D6 -1.43738 0.00514 0.00000 -0.00793 -0.00781 -1.44518 D7 0.09372 -0.00223 0.00000 -0.00973 -0.00957 0.08415 D8 3.02437 -0.00096 0.00000 -0.02329 -0.02323 3.00114 D9 -2.79916 -0.00268 0.00000 0.01434 0.01446 -2.78470 D10 0.13149 -0.00142 0.00000 0.00078 0.00080 0.13229 D11 -1.68746 -0.00051 0.00000 -0.03894 -0.03919 -1.72665 D12 -2.10435 0.00222 0.00000 -0.00789 -0.00883 -2.11318 D13 1.54389 -0.00045 0.00000 0.02726 0.02722 1.57111 D14 1.12700 0.00228 0.00000 0.05832 0.05758 1.18458 D15 0.17221 -0.00176 0.00000 0.01944 0.01922 0.19143 D16 -0.24468 0.00098 0.00000 0.05049 0.04958 -0.19510 D17 1.84977 0.00217 0.00000 -0.02437 -0.02425 1.82552 D18 -0.31898 0.00037 0.00000 -0.04860 -0.04978 -0.36876 D19 -2.34434 0.00054 0.00000 -0.03731 -0.03764 -2.38198 D20 1.90586 -0.00283 0.00000 -0.02388 -0.02419 1.88167 D21 -0.32330 -0.00048 0.00000 -0.04888 -0.05008 -0.37338 D22 2.90660 0.00294 0.00000 -0.00619 -0.00633 2.90027 D23 -0.27772 0.00156 0.00000 -0.03797 -0.03786 -0.31559 D24 1.26378 -0.00212 0.00000 0.01765 0.01758 1.28136 D25 -0.01892 0.00177 0.00000 0.00739 0.00733 -0.01159 D26 3.07994 0.00038 0.00000 -0.02439 -0.02421 3.05573 D27 -1.66174 -0.00330 0.00000 0.03123 0.03123 -1.63050 D28 1.58724 0.00176 0.00000 0.02320 0.02271 1.60994 D29 -1.59437 0.00042 0.00000 -0.00664 -0.00697 -1.60134 D30 -0.07691 0.00030 0.00000 0.01418 0.01374 -0.06317 D31 -1.95659 -0.00076 0.00000 -0.02244 -0.02224 -1.97882 D32 2.17291 0.00068 0.00000 -0.01846 -0.01847 2.15444 D33 0.13460 0.00091 0.00000 -0.01884 -0.01907 0.11553 D34 -2.05615 0.00528 0.00000 -0.03303 -0.03308 -2.08923 D35 2.14098 0.00327 0.00000 -0.03338 -0.03364 2.10735 D36 0.14668 0.00096 0.00000 -0.02057 -0.02074 0.12595 D37 0.03596 -0.00202 0.00000 0.02245 0.02232 0.05829 D38 1.46446 0.00069 0.00000 -0.00689 -0.00688 1.45758 D39 -1.74111 0.00431 0.00000 -0.04896 -0.04904 -1.79015 D40 1.86889 -0.00602 0.00000 0.09525 0.09508 1.96397 D41 -2.98580 -0.00331 0.00000 0.06591 0.06588 -2.91992 D42 0.09181 0.00031 0.00000 0.02385 0.02372 0.11553 D43 -1.35100 -0.00012 0.00000 0.04002 0.03990 -1.31110 D44 0.07749 0.00259 0.00000 0.01068 0.01070 0.08820 D45 -3.12807 0.00621 0.00000 -0.03138 -0.03147 3.12365 D46 0.17283 -0.00127 0.00000 0.02007 0.01986 0.19269 D47 -1.73029 0.00105 0.00000 -0.02839 -0.02932 -1.75962 D48 1.48581 -0.00474 0.00000 0.02434 0.02356 1.50937 D49 -0.07673 0.00033 0.00000 0.01254 0.01232 -0.06441 D50 1.75252 -0.00409 0.00000 0.03662 0.03688 1.78940 D51 -1.44955 -0.00065 0.00000 -0.00322 -0.00313 -1.45268 Item Value Threshold Converged? Maximum Force 0.035115 0.000450 NO RMS Force 0.007023 0.000300 NO Maximum Displacement 0.107268 0.001800 NO RMS Displacement 0.026933 0.001200 NO Predicted change in Energy=-9.264728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627057 0.688918 0.191524 2 6 0 -1.379016 -0.423191 0.107562 3 1 0 -1.084214 1.631482 -0.065031 4 1 0 -1.042451 -1.376743 0.453205 5 1 0 -2.414032 -0.363955 -0.179008 6 6 0 0.805414 0.674696 0.278826 7 6 0 1.514508 -0.459590 0.187999 8 1 0 1.311587 1.623985 0.207508 9 1 0 2.578487 -0.475989 0.034972 10 1 0 1.035716 -1.401197 0.335534 11 6 0 -0.643585 -1.625653 -1.508724 12 6 0 0.690949 -1.565160 -1.554188 13 1 0 -1.312394 -0.880585 -1.881789 14 1 0 -1.123827 -2.530400 -1.181271 15 1 0 1.287090 -2.438841 -1.343882 16 1 0 1.247269 -0.716551 -1.879936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345094 0.000000 3 H 1.078536 2.082877 0.000000 4 H 2.123202 1.068647 3.052823 0.000000 5 H 2.106921 1.075588 2.400661 1.818424 0.000000 6 C 1.435199 2.450800 2.145780 2.766481 3.413684 7 C 2.430099 2.894870 3.345140 2.729385 3.946804 8 H 2.152428 3.382346 2.411265 3.821810 4.240465 9 H 3.414238 3.958520 4.226915 3.754659 4.998358 10 H 2.674721 2.615224 3.721787 2.081640 3.638872 11 C 2.871995 2.144564 3.589893 2.017477 2.548433 12 C 3.140942 2.889682 3.948077 2.658910 3.602072 13 H 2.689173 2.042343 3.108562 2.402340 2.092839 14 H 3.534876 2.483251 4.309155 2.002263 2.713419 15 H 3.975463 3.643852 4.881196 3.127993 4.400045 16 H 3.127201 3.306596 3.773984 3.334999 4.052481 6 7 8 9 10 6 C 0.000000 7 C 1.340771 0.000000 8 H 1.078169 2.093524 0.000000 9 H 2.127751 1.075052 2.458596 0.000000 10 H 2.089399 1.066598 3.040431 1.823866 0.000000 11 C 3.253696 2.982606 4.162728 3.753195 2.504340 12 C 2.896549 2.221655 3.695865 2.697132 1.927900 13 H 3.401804 3.528829 4.186086 4.356216 3.271266 14 H 4.015780 3.622701 5.011873 4.405335 2.870439 15 H 3.543911 2.513128 4.349020 2.724285 1.990059 16 H 2.605965 2.100905 3.136825 2.344543 2.328476 11 12 13 14 15 11 C 0.000000 12 C 1.336678 0.000000 13 H 1.068461 2.142277 0.000000 14 H 1.075372 2.089059 1.802268 0.000000 15 H 2.101417 1.078393 3.078120 2.418129 0.000000 16 H 2.130632 1.065711 2.564914 3.065987 1.804223 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 -1.162152 -0.936032 -0.195621 2 6 0 -0.089806 -1.472613 0.413832 3 1 0 -1.665019 -1.522807 -0.947991 4 1 0 0.393311 -1.010663 1.247622 5 1 0 0.233843 -2.470064 0.174595 6 6 0 -1.482759 0.462276 -0.153888 7 6 0 -0.675347 1.362397 0.425367 8 1 0 -2.287977 0.800947 -0.785848 9 1 0 -0.781607 2.422832 0.284216 10 1 0 0.073928 1.041953 1.113506 11 6 0 1.657283 -0.389097 -0.196762 12 6 0 1.374589 0.912963 -0.303688 13 1 0 1.419517 -1.138023 -0.920769 14 1 0 2.272706 -0.734537 0.614626 15 1 0 1.822977 1.628472 0.367077 16 1 0 0.787470 1.342532 -1.082470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915722 3.6766418 2.2901814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6112488543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000608 0.002890 -0.002427 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724418. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.564940573 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0002 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 -0.000441972 0.003080197 -0.002574558 2 6 -0.005082356 0.013362265 0.032465427 3 1 0.001181281 -0.001249424 0.003742625 4 1 -0.006277101 0.008292597 0.018007919 5 1 0.000359682 0.000245187 0.006182665 6 6 0.000275550 0.004249893 -0.002273802 7 6 0.000803911 0.005463128 0.031489493 8 1 -0.001499265 -0.002211907 -0.000422033 9 1 -0.001299178 0.001197642 0.004103628 10 1 0.010662778 0.004480058 0.022451862 11 6 0.000258839 -0.012886206 -0.031719210 12 6 0.001068759 -0.011381582 -0.035869190 13 1 0.008907209 -0.007089521 -0.018008926 14 1 0.000659559 -0.002086647 -0.005687797 15 1 -0.003199094 0.001779668 -0.001416985 16 1 -0.006378603 -0.005245348 -0.020471119 ------------------------------------------------------------------- Cartesian Forces: Max 0.035869190 RMS 0.012124611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030353792 RMS 0.005995136 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00143 0.01115 0.01365 0.01519 0.01726 Eigenvalues --- 0.01766 0.01943 0.02033 0.02326 0.02428 Eigenvalues --- 0.02563 0.02603 0.02916 0.03427 0.03642 Eigenvalues --- 0.04490 0.04936 0.05936 0.06538 0.07128 Eigenvalues --- 0.08351 0.08907 0.09685 0.11076 0.11885 Eigenvalues --- 0.14586 0.14896 0.18595 0.24995 0.25942 Eigenvalues --- 0.27804 0.30093 0.32519 0.33904 0.34273 Eigenvalues --- 0.36019 0.36029 0.37054 0.37064 0.58747 Eigenvalues --- 0.59637 0.65903 Eigenvectors required to have negative eigenvalues: D40 A29 A21 A34 A20 1 -0.30835 -0.24659 0.23596 0.22329 -0.21877 A10 D39 D4 D41 A33 1 0.19684 0.19606 -0.19456 -0.19346 0.19223 RFO step: Lambda0=1.715992927D-03 Lambda=-3.75308216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.02349990 RMS(Int)= 0.00040339 Iteration 2 RMS(Cart)= 0.00045635 RMS(Int)= 0.00016558 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54186 0.00062 0.00000 0.00300 0.00288 2.54474 R2 2.03814 -0.00248 0.00000 -0.00209 -0.00209 2.03605 R3 2.71213 -0.00151 0.00000 -0.00944 -0.00951 2.70262 R4 2.01945 0.00061 0.00000 -0.00352 -0.00365 2.01580 R5 2.03257 -0.00198 0.00000 -0.00152 -0.00152 2.03105 R6 3.85947 0.02836 0.00000 0.12948 0.12943 3.98890 R7 3.81248 0.02035 0.00000 0.10914 0.10914 3.92162 R8 3.78373 0.01280 0.00000 0.06249 0.06260 3.84633 R9 2.53369 0.00204 0.00000 0.00431 0.00435 2.53805 R10 2.03744 -0.00262 0.00000 -0.00208 -0.00208 2.03537 R11 2.03155 -0.00189 0.00000 -0.00175 -0.00175 2.02981 R12 2.01558 -0.00093 0.00000 -0.00480 -0.00468 2.01090 R13 3.97013 0.03035 0.00000 0.13970 0.13958 4.10971 R14 3.64320 0.02870 0.00000 0.13686 0.13698 3.78018 R15 2.52596 0.00183 0.00000 0.00666 0.00674 2.53269 R16 2.01910 -0.00282 0.00000 -0.00255 -0.00234 2.01676 R17 2.03216 -0.00344 0.00000 0.00002 -0.00018 2.03198 R18 2.03787 -0.00349 0.00000 -0.00385 -0.00385 2.03402 R19 2.01390 -0.00221 0.00000 -0.00415 -0.00413 2.00978 A1 2.06093 0.00089 0.00000 0.00230 0.00244 2.06337 A2 2.15745 -0.00044 0.00000 -0.00631 -0.00661 2.15085 A3 2.03330 -0.00026 0.00000 0.00275 0.00289 2.03619 A4 2.14300 0.00298 0.00000 0.00295 0.00276 2.14577 A5 2.10487 -0.00122 0.00000 -0.00366 -0.00373 2.10115 A6 1.80054 0.00186 0.00000 -0.00085 -0.00115 1.79939 A7 2.02459 -0.00170 0.00000 -0.00443 -0.00478 2.01981 A8 1.67593 -0.00749 0.00000 0.02798 0.02791 1.70384 A9 1.35329 0.00485 0.00000 0.00366 0.00398 1.35727 A10 1.42813 0.00671 0.00000 -0.03195 -0.03201 1.39613 A11 1.81037 0.00378 0.00000 -0.03288 -0.03309 1.77728 A12 2.13191 0.00171 0.00000 -0.00069 -0.00080 2.13110 A13 2.04411 -0.00117 0.00000 0.00148 0.00153 2.04564 A14 2.08529 -0.00024 0.00000 -0.00134 -0.00128 2.08401 A15 2.14834 -0.00176 0.00000 -0.00579 -0.00599 2.14235 A16 2.09449 0.00203 0.00000 0.00427 0.00429 2.09877 A17 1.67386 0.00288 0.00000 -0.01717 -0.01730 1.65656 A18 2.03812 -0.00036 0.00000 -0.00066 -0.00100 2.03711 A19 1.55471 0.00213 0.00000 -0.00108 -0.00110 1.55361 A20 1.54187 -0.00399 0.00000 0.05076 0.05071 1.59258 A21 1.59057 0.00395 0.00000 -0.05455 -0.05444 1.53613 A22 1.79762 0.00048 0.00000 0.00425 0.00426 1.80187 A23 1.70092 -0.00221 0.00000 0.03894 0.03894 1.73986 A24 2.19139 -0.00143 0.00000 -0.00333 -0.00384 2.18755 A25 2.08782 0.00275 0.00000 -0.00114 -0.00144 2.08639 A26 1.99705 -0.00081 0.00000 0.00057 0.00082 1.99788 A27 1.72041 -0.00040 0.00000 -0.01616 -0.01605 1.70436 A28 1.34784 0.00197 0.00000 -0.01306 -0.01302 1.33482 A29 1.70978 -0.00303 0.00000 0.05740 0.05737 1.76715 A30 2.10438 0.00158 0.00000 0.00005 -0.00019 2.10419 A31 2.17440 -0.00270 0.00000 -0.00597 -0.00614 2.16826 A32 2.00002 0.00135 0.00000 0.00309 0.00305 2.00306 A33 1.40655 0.00359 0.00000 -0.04128 -0.04129 1.36526 A34 1.43329 0.00301 0.00000 -0.05258 -0.05265 1.38064 D1 -3.01017 -0.00188 0.00000 0.03009 0.03002 -2.98015 D2 -0.03171 -0.00161 0.00000 -0.00915 -0.00921 -0.04092 D3 1.41965 0.00493 0.00000 -0.00594 -0.00581 1.41384 D4 0.40818 -0.00267 0.00000 0.03500 0.03494 0.44312 D5 -2.89654 -0.00240 0.00000 -0.00425 -0.00429 -2.90083 D6 -1.44518 0.00414 0.00000 -0.00103 -0.00089 -1.44608 D7 0.08415 -0.00195 0.00000 -0.01214 -0.01212 0.07203 D8 3.00114 -0.00049 0.00000 -0.01505 -0.01505 2.98609 D9 -2.78470 -0.00290 0.00000 -0.00727 -0.00724 -2.79194 D10 0.13229 -0.00144 0.00000 -0.01017 -0.01017 0.12212 D11 -1.72665 0.00030 0.00000 -0.01521 -0.01518 -1.74183 D12 -2.11318 0.00211 0.00000 0.00259 0.00225 -2.11093 D13 1.57111 0.00003 0.00000 0.02234 0.02231 1.59342 D14 1.18458 0.00184 0.00000 0.04013 0.03974 1.22432 D15 0.19143 -0.00178 0.00000 0.00499 0.00489 0.19633 D16 -0.19510 0.00003 0.00000 0.02279 0.02233 -0.17277 D17 1.82552 0.00182 0.00000 -0.00929 -0.00963 1.81588 D18 -0.36876 0.00080 0.00000 -0.02238 -0.02273 -0.39149 D19 -2.38198 0.00103 0.00000 -0.01244 -0.01277 -2.39475 D20 1.88167 -0.00230 0.00000 -0.01091 -0.01095 1.87073 D21 -0.37338 -0.00002 0.00000 -0.02457 -0.02502 -0.39840 D22 2.90027 0.00296 0.00000 0.00835 0.00832 2.90860 D23 -0.31559 0.00147 0.00000 -0.02775 -0.02772 -0.34331 D24 1.28136 -0.00125 0.00000 0.02171 0.02165 1.30300 D25 -0.01159 0.00158 0.00000 0.01097 0.01097 -0.00062 D26 3.05573 0.00009 0.00000 -0.02513 -0.02507 3.03066 D27 -1.63050 -0.00263 0.00000 0.02434 0.02429 -1.60621 D28 1.60994 0.00111 0.00000 0.01550 0.01551 1.62545 D29 -1.60134 -0.00036 0.00000 -0.01861 -0.01864 -1.61998 D30 -0.06317 0.00003 0.00000 0.00589 0.00571 -0.05747 D31 -1.97882 -0.00077 0.00000 -0.01429 -0.01424 -1.99307 D32 2.15444 0.00062 0.00000 -0.00752 -0.00738 2.14706 D33 0.11553 0.00094 0.00000 -0.00524 -0.00536 0.11017 D34 -2.08923 0.00483 0.00000 -0.01180 -0.01189 -2.10112 D35 2.10735 0.00304 0.00000 -0.01410 -0.01430 2.09305 D36 0.12595 0.00099 0.00000 -0.00588 -0.00594 0.12001 D37 0.05829 -0.00178 0.00000 0.01305 0.01290 0.07119 D38 1.45758 0.00036 0.00000 -0.01140 -0.01146 1.44612 D39 -1.79015 0.00331 0.00000 -0.04517 -0.04524 -1.83540 D40 1.96397 -0.00501 0.00000 0.06654 0.06641 2.03039 D41 -2.91992 -0.00287 0.00000 0.04209 0.04206 -2.87786 D42 0.11553 0.00007 0.00000 0.00832 0.00827 0.12380 D43 -1.31110 -0.00015 0.00000 0.02919 0.02911 -1.28198 D44 0.08820 0.00199 0.00000 0.00474 0.00476 0.09295 D45 3.12365 0.00494 0.00000 -0.02903 -0.02903 3.09462 D46 0.19269 -0.00129 0.00000 0.00579 0.00583 0.19852 D47 -1.75962 0.00052 0.00000 -0.03036 -0.03056 -1.79018 D48 1.50937 -0.00437 0.00000 0.00540 0.00521 1.51459 D49 -0.06441 0.00005 0.00000 0.00488 0.00476 -0.05965 D50 1.78940 -0.00368 0.00000 0.02595 0.02599 1.81538 D51 -1.45268 -0.00086 0.00000 -0.00615 -0.00618 -1.45886 Item Value Threshold Converged? Maximum Force 0.030354 0.000450 NO RMS Force 0.005995 0.000300 NO Maximum Displacement 0.114031 0.001800 NO RMS Displacement 0.023609 0.001200 NO Predicted change in Energy=-1.104583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625073 0.691979 0.197194 2 6 0 -1.376133 -0.423097 0.120439 3 1 0 -1.080673 1.632261 -0.065785 4 1 0 -1.052294 -1.367602 0.495833 5 1 0 -2.412065 -0.362632 -0.159479 6 6 0 0.802572 0.671305 0.279511 7 6 0 1.505402 -0.470726 0.204356 8 1 0 1.314774 1.614420 0.188607 9 1 0 2.568964 -0.489699 0.055273 10 1 0 1.031918 -1.404959 0.392434 11 6 0 -0.640992 -1.621396 -1.522339 12 6 0 0.696443 -1.551881 -1.574143 13 1 0 -1.312914 -0.901890 -1.934406 14 1 0 -1.111982 -2.524518 -1.177724 15 1 0 1.298291 -2.417224 -1.356190 16 1 0 1.238205 -0.713114 -1.940279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346616 0.000000 3 H 1.077433 2.084819 0.000000 4 H 2.124517 1.066716 3.052114 0.000000 5 H 2.105412 1.074786 2.400204 1.813388 0.000000 6 C 1.430166 2.443313 2.142260 2.764863 3.405236 7 C 2.427109 2.883150 3.344147 2.726014 3.935811 8 H 2.148018 3.375959 2.408984 3.819666 4.233111 9 H 3.408574 3.946197 4.223414 3.752108 4.987275 10 H 2.679718 2.614717 3.727964 2.087109 3.640339 11 C 2.882490 2.162191 3.591817 2.075234 2.564872 12 C 3.149436 2.905397 3.946143 2.716033 3.616408 13 H 2.749048 2.110836 3.157151 2.488146 2.156223 14 H 3.531760 2.484145 4.303046 2.035390 2.720439 15 H 3.972339 3.648222 4.870621 3.171268 4.406836 16 H 3.164630 3.341471 3.793640 3.407253 4.076586 6 7 8 9 10 6 C 0.000000 7 C 1.343076 0.000000 8 H 1.077070 2.093901 0.000000 9 H 2.125642 1.074128 2.453179 0.000000 10 H 2.091943 1.064121 3.039442 1.820409 0.000000 11 C 3.253770 2.985385 4.150044 3.751455 2.551828 12 C 2.896524 2.233017 3.676286 2.699918 2.000388 13 H 3.442624 3.564143 4.212333 4.381518 3.341482 14 H 4.000292 3.602625 4.988669 4.382937 2.883594 15 H 3.529911 2.503409 4.317502 2.705955 2.037969 16 H 2.652142 2.174765 3.155223 2.408954 2.441875 11 12 13 14 15 11 C 0.000000 12 C 1.340243 0.000000 13 H 1.067224 2.142381 0.000000 14 H 1.075277 2.091309 1.801628 0.000000 15 H 2.102800 1.076357 3.073917 2.419251 0.000000 16 H 2.128622 1.063528 2.558100 3.063666 1.802433 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 -1.186931 -0.906660 -0.209806 2 6 0 -0.137504 -1.469284 0.419106 3 1 0 -1.688719 -1.477106 -0.973783 4 1 0 0.323265 -1.037331 1.278753 5 1 0 0.160597 -2.475216 0.185866 6 6 0 -1.465902 0.495421 -0.168320 7 6 0 -0.646906 1.368426 0.440746 8 1 0 -2.239356 0.863152 -0.821484 9 1 0 -0.726449 2.431073 0.305826 10 1 0 0.054958 1.029341 1.165150 11 6 0 1.654939 -0.424846 -0.190295 12 6 0 1.400799 0.885822 -0.307828 13 1 0 1.452435 -1.162080 -0.934905 14 1 0 2.238626 -0.779315 0.640295 15 1 0 1.845481 1.592580 0.371358 16 1 0 0.868200 1.321620 -1.118698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5745199 3.6447941 2.2902977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1086396718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.001263 0.004035 0.011853 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724403. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.576132118 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0004 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 -0.000409267 0.001285925 -0.003550113 2 6 -0.006183872 0.012379836 0.027468083 3 1 0.000742799 -0.000710242 0.003379447 4 1 -0.003871251 0.005888125 0.015069692 5 1 -0.000206424 0.000152447 0.005234102 6 6 0.001215888 0.002939138 -0.002328964 7 6 0.000461604 0.005506110 0.026140959 8 1 -0.001007781 -0.001534627 -0.000385334 9 1 -0.000598613 0.001035253 0.003771649 10 1 0.008166450 0.002045868 0.019109691 11 6 0.001569478 -0.011595465 -0.025911428 12 6 -0.000927095 -0.009411428 -0.029289976 13 1 0.007334385 -0.004304884 -0.014662527 14 1 0.000547595 -0.001915824 -0.005326221 15 1 -0.002248849 0.001055678 -0.000619733 16 1 -0.004585047 -0.002815910 -0.018099326 ------------------------------------------------------------------- Cartesian Forces: Max 0.029289976 RMS 0.010103803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025155778 RMS 0.004935115 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.01120 0.01364 0.01512 0.01723 Eigenvalues --- 0.01783 0.01938 0.02027 0.02302 0.02401 Eigenvalues --- 0.02545 0.02597 0.02902 0.03403 0.03591 Eigenvalues --- 0.04286 0.04875 0.05894 0.06221 0.07042 Eigenvalues --- 0.08191 0.08824 0.09592 0.10985 0.11817 Eigenvalues --- 0.14555 0.14882 0.18526 0.24713 0.25620 Eigenvalues --- 0.27672 0.30071 0.32449 0.33814 0.34265 Eigenvalues --- 0.36017 0.36026 0.37052 0.37062 0.58721 Eigenvalues --- 0.59601 0.65886 Eigenvectors required to have negative eigenvalues: D40 A29 A21 A34 A20 1 -0.30310 -0.25536 0.23545 0.23105 -0.21848 D39 A33 A10 D41 R13 1 0.19092 0.17888 0.17852 -0.17793 -0.17752 RFO step: Lambda0=1.924596876D-03 Lambda=-3.08601005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.153 Iteration 1 RMS(Cart)= 0.03200786 RMS(Int)= 0.00093584 Iteration 2 RMS(Cart)= 0.00111931 RMS(Int)= 0.00036070 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00036069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54474 0.00027 0.00000 0.00878 0.00854 2.55328 R2 2.03605 -0.00176 0.00000 -0.00076 -0.00076 2.03530 R3 2.70262 -0.00022 0.00000 -0.01658 -0.01684 2.68578 R4 2.01580 0.00136 0.00000 0.00250 0.00239 2.01819 R5 2.03105 -0.00116 0.00000 0.00019 0.00019 2.03124 R6 3.98890 0.02310 0.00000 0.08924 0.08918 4.07808 R7 3.92162 0.01680 0.00000 0.07738 0.07730 3.99893 R8 3.84633 0.01084 0.00000 0.02930 0.02947 3.87580 R9 2.53805 0.00116 0.00000 0.00841 0.00837 2.54641 R10 2.03537 -0.00179 0.00000 -0.00078 -0.00078 2.03459 R11 2.02981 -0.00113 0.00000 -0.00028 -0.00028 2.02952 R12 2.01090 0.00033 0.00000 0.00023 0.00031 2.01121 R13 4.10971 0.02516 0.00000 0.11356 0.11314 4.22285 R14 3.78018 0.02385 0.00000 0.10423 0.10460 3.88478 R15 2.53269 0.00060 0.00000 0.01068 0.01096 2.54365 R16 2.01676 -0.00162 0.00000 0.00111 0.00152 2.01828 R17 2.03198 -0.00271 0.00000 0.00096 0.00079 2.03277 R18 2.03402 -0.00223 0.00000 -0.00117 -0.00117 2.03285 R19 2.00978 -0.00068 0.00000 -0.00003 0.00021 2.00999 A1 2.06337 0.00051 0.00000 0.00013 0.00044 2.06381 A2 2.15085 0.00001 0.00000 -0.01051 -0.01127 2.13958 A3 2.03619 -0.00029 0.00000 0.00641 0.00668 2.04287 A4 2.14577 0.00209 0.00000 -0.00074 -0.00146 2.14431 A5 2.10115 -0.00071 0.00000 -0.00157 -0.00164 2.09951 A6 1.79939 0.00099 0.00000 0.01188 0.01132 1.81071 A7 2.01981 -0.00125 0.00000 -0.00518 -0.00523 2.01458 A8 1.70384 -0.00613 0.00000 0.04902 0.04861 1.75245 A9 1.35727 0.00430 0.00000 -0.02700 -0.02633 1.33094 A10 1.39613 0.00554 0.00000 -0.05933 -0.05938 1.33675 A11 1.77728 0.00304 0.00000 -0.04921 -0.04979 1.72750 A12 2.13110 0.00142 0.00000 -0.01055 -0.01113 2.11998 A13 2.04564 -0.00088 0.00000 0.00731 0.00749 2.05313 A14 2.08401 -0.00027 0.00000 -0.00019 0.00002 2.08403 A15 2.14235 -0.00143 0.00000 -0.00186 -0.00229 2.14006 A16 2.09877 0.00163 0.00000 0.00166 0.00190 2.10067 A17 1.65656 0.00198 0.00000 -0.02975 -0.02986 1.62670 A18 2.03711 -0.00031 0.00000 -0.00414 -0.00486 2.03225 A19 1.55361 0.00198 0.00000 -0.00819 -0.00810 1.54551 A20 1.59258 -0.00309 0.00000 0.08157 0.08129 1.67386 A21 1.53613 0.00307 0.00000 -0.08777 -0.08765 1.44849 A22 1.80187 0.00049 0.00000 0.00164 0.00144 1.80332 A23 1.73986 -0.00184 0.00000 0.05698 0.05666 1.79652 A24 2.18755 -0.00128 0.00000 0.00000 -0.00075 2.18680 A25 2.08639 0.00234 0.00000 -0.00544 -0.00613 2.08026 A26 1.99788 -0.00052 0.00000 -0.00204 -0.00186 1.99602 A27 1.70436 -0.00009 0.00000 -0.02274 -0.02320 1.68116 A28 1.33482 0.00140 0.00000 -0.02869 -0.02832 1.30650 A29 1.76715 -0.00242 0.00000 0.09546 0.09550 1.86265 A30 2.10419 0.00135 0.00000 -0.00341 -0.00411 2.10008 A31 2.16826 -0.00217 0.00000 -0.00213 -0.00291 2.16535 A32 2.00306 0.00108 0.00000 -0.00067 -0.00047 2.00259 A33 1.36526 0.00308 0.00000 -0.06384 -0.06398 1.30128 A34 1.38064 0.00240 0.00000 -0.08669 -0.08685 1.29379 D1 -2.98015 -0.00177 0.00000 0.04060 0.04044 -2.93971 D2 -0.04092 -0.00113 0.00000 -0.00548 -0.00557 -0.04649 D3 1.41384 0.00435 0.00000 -0.03067 -0.03033 1.38351 D4 0.44312 -0.00271 0.00000 0.05622 0.05613 0.49925 D5 -2.90083 -0.00208 0.00000 0.01014 0.01012 -2.89071 D6 -1.44608 0.00340 0.00000 -0.01505 -0.01464 -1.46072 D7 0.07203 -0.00164 0.00000 -0.00410 -0.00405 0.06799 D8 2.98609 -0.00029 0.00000 -0.02116 -0.02127 2.96482 D9 -2.79194 -0.00269 0.00000 0.01218 0.01235 -2.77958 D10 0.12212 -0.00134 0.00000 -0.00487 -0.00487 0.11725 D11 -1.74183 0.00089 0.00000 -0.03217 -0.03223 -1.77407 D12 -2.11093 0.00221 0.00000 -0.01030 -0.01066 -2.12159 D13 1.59342 0.00025 0.00000 0.01157 0.01135 1.60477 D14 1.22432 0.00157 0.00000 0.03344 0.03292 1.25724 D15 0.19633 -0.00161 0.00000 0.01901 0.01875 0.21508 D16 -0.17277 -0.00030 0.00000 0.04088 0.04032 -0.13245 D17 1.81588 0.00132 0.00000 -0.02629 -0.02630 1.78958 D18 -0.39149 0.00111 0.00000 -0.04854 -0.04940 -0.44089 D19 -2.39475 0.00110 0.00000 -0.03328 -0.03335 -2.42810 D20 1.87073 -0.00161 0.00000 -0.02439 -0.02457 1.84616 D21 -0.39840 0.00043 0.00000 -0.05074 -0.05185 -0.45024 D22 2.90860 0.00264 0.00000 -0.00685 -0.00699 2.90160 D23 -0.34331 0.00137 0.00000 -0.05527 -0.05522 -0.39852 D24 1.30300 -0.00085 0.00000 0.02237 0.02206 1.32506 D25 -0.00062 0.00133 0.00000 0.00966 0.00963 0.00900 D26 3.03066 0.00007 0.00000 -0.03876 -0.03860 2.99206 D27 -1.60621 -0.00215 0.00000 0.03888 0.03868 -1.56753 D28 1.62545 0.00058 0.00000 0.02608 0.02580 1.65126 D29 -1.61998 -0.00070 0.00000 -0.01939 -0.01941 -1.63939 D30 -0.05747 -0.00004 0.00000 0.01241 0.01191 -0.04555 D31 -1.99307 -0.00066 0.00000 -0.02790 -0.02745 -2.02052 D32 2.14706 0.00053 0.00000 -0.02424 -0.02397 2.12308 D33 0.11017 0.00078 0.00000 -0.01930 -0.01923 0.09094 D34 -2.10112 0.00395 0.00000 -0.04088 -0.04111 -2.14223 D35 2.09305 0.00252 0.00000 -0.04142 -0.04221 2.05084 D36 0.12001 0.00082 0.00000 -0.02060 -0.02048 0.09953 D37 0.07119 -0.00144 0.00000 0.03149 0.03125 0.10244 D38 1.44612 0.00016 0.00000 -0.01498 -0.01492 1.43120 D39 -1.83540 0.00252 0.00000 -0.07127 -0.07125 -1.90665 D40 2.03039 -0.00418 0.00000 0.10932 0.10897 2.13936 D41 -2.87786 -0.00258 0.00000 0.06285 0.06280 -2.81507 D42 0.12380 -0.00021 0.00000 0.00656 0.00647 0.13027 D43 -1.28198 -0.00019 0.00000 0.05327 0.05300 -1.22898 D44 0.09295 0.00141 0.00000 0.00680 0.00683 0.09978 D45 3.09462 0.00378 0.00000 -0.04949 -0.04950 3.04512 D46 0.19852 -0.00116 0.00000 0.02057 0.02057 0.21909 D47 -1.79018 0.00039 0.00000 -0.03011 -0.03079 -1.82097 D48 1.51459 -0.00367 0.00000 0.02375 0.02318 1.53777 D49 -0.05965 -0.00003 0.00000 0.01103 0.01080 -0.04885 D50 1.81538 -0.00294 0.00000 0.05505 0.05558 1.87096 D51 -1.45886 -0.00066 0.00000 0.00149 0.00182 -1.45704 Item Value Threshold Converged? Maximum Force 0.025156 0.000450 NO RMS Force 0.004935 0.000300 NO Maximum Displacement 0.119597 0.001800 NO RMS Displacement 0.032551 0.001200 NO Predicted change in Energy=-4.085820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615869 0.690345 0.194762 2 6 0 -1.364583 -0.431938 0.120765 3 1 0 -1.069892 1.625496 -0.086938 4 1 0 -1.057524 -1.362434 0.545589 5 1 0 -2.397678 -0.376261 -0.170781 6 6 0 0.802550 0.660094 0.279216 7 6 0 1.486613 -0.498924 0.212123 8 1 0 1.329521 1.592226 0.166877 9 1 0 2.548768 -0.536113 0.057617 10 1 0 1.010526 -1.419355 0.454721 11 6 0 -0.642406 -1.603139 -1.515428 12 6 0 0.698570 -1.503092 -1.575485 13 1 0 -1.332600 -0.932223 -1.978228 14 1 0 -1.084787 -2.513664 -1.151606 15 1 0 1.317316 -2.353936 -1.350913 16 1 0 1.215920 -0.675853 -1.998990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351135 0.000000 3 H 1.077033 2.088784 0.000000 4 H 2.128859 1.067982 3.054173 0.000000 5 H 2.108581 1.074888 2.403555 1.811556 0.000000 6 C 1.421253 2.431893 2.138249 2.760697 3.393816 7 C 2.415593 2.853446 3.337411 2.707302 3.905045 8 H 2.144460 3.370098 2.413029 3.817254 4.228589 9 H 3.396753 3.915247 4.217600 3.731791 4.954296 10 H 2.676485 2.593774 3.727285 2.070828 3.618722 11 C 2.861035 2.137845 3.556320 2.116142 2.528693 12 C 3.110095 2.877714 3.889896 2.757283 3.581856 13 H 2.805052 2.158027 3.191853 2.574957 2.170334 14 H 3.506888 2.455769 4.273920 2.050987 2.693361 15 H 3.923514 3.612824 4.809602 3.196821 4.370937 16 H 3.167727 3.348410 3.765247 3.480636 4.060812 6 7 8 9 10 6 C 0.000000 7 C 1.347503 0.000000 8 H 1.076657 2.097530 0.000000 9 H 2.128214 1.073978 2.455266 0.000000 10 H 2.097180 1.064287 3.042077 1.817690 0.000000 11 C 3.229685 2.955748 4.114487 3.714378 2.578264 12 C 2.851333 2.196568 3.607620 2.650529 2.055739 13 H 3.491475 3.596297 4.249848 4.400749 3.412738 14 H 3.960054 3.539920 4.942228 4.309948 2.857995 15 H 3.465066 2.431628 4.228006 2.608623 2.056180 16 H 2.673172 2.234636 3.138163 2.454719 2.572096 11 12 13 14 15 11 C 0.000000 12 C 1.346043 0.000000 13 H 1.068027 2.147963 0.000000 14 H 1.075696 2.093153 1.801575 0.000000 15 H 2.105058 1.075740 3.071946 2.415644 0.000000 16 H 2.132385 1.063641 2.561467 3.064125 1.801735 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 -1.164705 -0.918525 -0.223005 2 6 0 -0.107907 -1.458932 0.422521 3 1 0 -1.633353 -1.493399 -1.003958 4 1 0 0.298836 -1.042669 1.317994 5 1 0 0.221135 -2.454359 0.185372 6 6 0 -1.461945 0.470497 -0.175803 7 6 0 -0.653358 1.341658 0.459043 8 1 0 -2.216904 0.842746 -0.847112 9 1 0 -0.733453 2.404929 0.330719 10 1 0 0.004358 1.005006 1.225061 11 6 0 1.648455 -0.399141 -0.179489 12 6 0 1.352048 0.905871 -0.324123 13 1 0 1.538652 -1.144465 -0.936535 14 1 0 2.219028 -0.715894 0.675634 15 1 0 1.758451 1.633761 0.355751 16 1 0 0.867729 1.315773 -1.177790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921114 3.7000890 2.3369634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8162369732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000452 0.001911 -0.008816 Ang= -1.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724515. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.580512279 A.U. after 13 cycles NFock= 13 Conv=0.60D-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 0.002924757 0.003354810 -0.003533269 2 6 -0.007208285 0.005280946 0.019857644 3 1 0.000633208 -0.000333092 0.003742441 4 1 -0.003378686 0.006081905 0.013719027 5 1 -0.000436732 0.000642603 0.006201001 6 6 -0.002638143 0.004833700 -0.002559388 7 6 0.000516563 -0.000613215 0.018841617 8 1 -0.001011509 -0.001283209 -0.000309098 9 1 -0.000331548 0.001216889 0.004234490 10 1 0.007178577 0.001569373 0.018299972 11 6 -0.003516165 -0.007520626 -0.018029683 12 6 0.005704488 -0.006205753 -0.022510817 13 1 0.007419063 -0.003580425 -0.013358281 14 1 0.000562536 -0.001593671 -0.005563074 15 1 -0.002072981 0.000495049 -0.002487178 16 1 -0.004345141 -0.002345284 -0.016545404 ------------------------------------------------------------------- Cartesian Forces: Max 0.022510817 RMS 0.008115191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020612819 RMS 0.004168637 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01120 0.01121 0.01358 0.01499 0.01715 Eigenvalues --- 0.01771 0.01932 0.02018 0.02311 0.02407 Eigenvalues --- 0.02549 0.02624 0.02886 0.03347 0.03646 Eigenvalues --- 0.04282 0.04770 0.05820 0.06402 0.06973 Eigenvalues --- 0.08244 0.08707 0.09431 0.10817 0.11704 Eigenvalues --- 0.14470 0.14800 0.18380 0.24252 0.25027 Eigenvalues --- 0.27482 0.29998 0.32289 0.33731 0.34260 Eigenvalues --- 0.36013 0.36024 0.37049 0.37061 0.58655 Eigenvalues --- 0.59510 0.65734 Eigenvectors required to have negative eigenvalues: D40 A21 A29 A20 A34 1 -0.29307 0.26595 -0.25688 -0.24654 0.23321 D41 D39 D4 A10 D45 1 -0.23314 0.21208 -0.20167 0.18786 0.18411 RFO step: Lambda0=3.820097522D-04 Lambda=-2.35444768D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.02878598 RMS(Int)= 0.00038874 Iteration 2 RMS(Cart)= 0.00035553 RMS(Int)= 0.00016306 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55328 0.00283 0.00000 0.00078 0.00082 2.55410 R2 2.03530 -0.00153 0.00000 -0.00216 -0.00216 2.03313 R3 2.68578 -0.00196 0.00000 -0.00240 -0.00224 2.68354 R4 2.01819 -0.00029 0.00000 -0.00513 -0.00525 2.01294 R5 2.03124 -0.00123 0.00000 -0.00160 -0.00160 2.02964 R6 4.07808 0.01869 0.00000 0.13266 0.13285 4.21093 R7 3.99893 0.01379 0.00000 0.10737 0.10740 4.10633 R8 3.87580 0.00917 0.00000 0.08410 0.08405 3.95985 R9 2.54641 0.00444 0.00000 0.00526 0.00539 2.55180 R10 2.03459 -0.00157 0.00000 -0.00179 -0.00179 2.03280 R11 2.02952 -0.00098 0.00000 -0.00120 -0.00120 2.02833 R12 2.01121 -0.00081 0.00000 -0.00371 -0.00363 2.00758 R13 4.22285 0.02061 0.00000 0.14026 0.14022 4.36307 R14 3.88478 0.02027 0.00000 0.15653 0.15641 4.04120 R15 2.54365 0.00479 0.00000 0.00497 0.00482 2.54847 R16 2.01828 -0.00206 0.00000 -0.00435 -0.00460 2.01368 R17 2.03277 -0.00238 0.00000 -0.00496 -0.00492 2.02785 R18 2.03285 -0.00210 0.00000 -0.00380 -0.00380 2.02905 R19 2.00999 -0.00173 0.00000 -0.00434 -0.00440 2.00560 A1 2.06381 0.00072 0.00000 0.00411 0.00403 2.06783 A2 2.13958 -0.00010 0.00000 0.00043 0.00044 2.14002 A3 2.04287 -0.00035 0.00000 -0.00051 -0.00055 2.04232 A4 2.14431 0.00177 0.00000 0.00159 0.00124 2.14555 A5 2.09951 -0.00072 0.00000 -0.00282 -0.00253 2.09698 A6 1.81071 -0.00015 0.00000 -0.02995 -0.02970 1.78101 A7 2.01458 -0.00105 0.00000 -0.00320 -0.00334 2.01123 A8 1.75245 -0.00447 0.00000 0.00042 0.00033 1.75278 A9 1.33094 0.00460 0.00000 0.05291 0.05275 1.38370 A10 1.33675 0.00427 0.00000 0.00403 0.00386 1.34061 A11 1.72750 0.00202 0.00000 -0.01239 -0.01231 1.71519 A12 2.11998 0.00210 0.00000 0.01259 0.01270 2.13268 A13 2.05313 -0.00128 0.00000 -0.00445 -0.00458 2.04855 A14 2.08403 -0.00048 0.00000 -0.00463 -0.00473 2.07930 A15 2.14006 -0.00124 0.00000 -0.01135 -0.01150 2.12856 A16 2.10067 0.00109 0.00000 0.00550 0.00533 2.10600 A17 1.62670 0.00126 0.00000 -0.00805 -0.00828 1.61842 A18 2.03225 -0.00012 0.00000 0.00039 -0.00002 2.03223 A19 1.54551 0.00185 0.00000 0.01300 0.01306 1.55856 A20 1.67386 -0.00148 0.00000 0.03122 0.03130 1.70516 A21 1.44849 0.00141 0.00000 -0.03265 -0.03262 1.41587 A22 1.80332 0.00095 0.00000 0.01200 0.01226 1.81558 A23 1.79652 -0.00118 0.00000 0.01442 0.01453 1.81105 A24 2.18680 -0.00134 0.00000 -0.01756 -0.01794 2.16886 A25 2.08026 0.00207 0.00000 0.00793 0.00809 2.08835 A26 1.99602 -0.00033 0.00000 0.00547 0.00548 2.00149 A27 1.68116 -0.00030 0.00000 -0.00793 -0.00799 1.67317 A28 1.30650 0.00179 0.00000 0.01276 0.01282 1.31931 A29 1.86265 -0.00110 0.00000 0.02554 0.02559 1.88825 A30 2.10008 0.00164 0.00000 0.00771 0.00770 2.10778 A31 2.16535 -0.00248 0.00000 -0.01770 -0.01779 2.14756 A32 2.00259 0.00096 0.00000 0.00540 0.00515 2.00774 A33 1.30128 0.00222 0.00000 -0.00762 -0.00791 1.29337 A34 1.29379 0.00113 0.00000 -0.02458 -0.02473 1.26906 D1 -2.93971 -0.00089 0.00000 0.01453 0.01457 -2.92514 D2 -0.04649 -0.00107 0.00000 -0.00774 -0.00773 -0.05422 D3 1.38351 0.00411 0.00000 0.03705 0.03689 1.42040 D4 0.49925 -0.00190 0.00000 -0.00121 -0.00123 0.49802 D5 -2.89071 -0.00208 0.00000 -0.02349 -0.02354 -2.91425 D6 -1.46072 0.00310 0.00000 0.02131 0.02108 -1.43963 D7 0.06799 -0.00160 0.00000 -0.01981 -0.01988 0.04810 D8 2.96482 -0.00012 0.00000 -0.00435 -0.00439 2.96043 D9 -2.77958 -0.00277 0.00000 -0.03611 -0.03620 -2.81578 D10 0.11725 -0.00128 0.00000 -0.02065 -0.02070 0.09654 D11 -1.77407 0.00116 0.00000 0.02127 0.02143 -1.75263 D12 -2.12159 0.00209 0.00000 0.02493 0.02495 -2.09664 D13 1.60477 0.00131 0.00000 0.04254 0.04267 1.64743 D14 1.25724 0.00224 0.00000 0.04620 0.04619 1.30343 D15 0.21508 -0.00169 0.00000 -0.01615 -0.01578 0.19930 D16 -0.13245 -0.00076 0.00000 -0.01249 -0.01226 -0.14471 D17 1.78958 0.00124 0.00000 0.00906 0.00927 1.79885 D18 -0.44089 0.00136 0.00000 0.01974 0.01985 -0.42104 D19 -2.42810 0.00119 0.00000 0.01822 0.01780 -2.41030 D20 1.84616 -0.00089 0.00000 0.01090 0.01114 1.85730 D21 -0.45024 0.00077 0.00000 0.01740 0.01766 -0.43259 D22 2.90160 0.00286 0.00000 0.03380 0.03374 2.93535 D23 -0.39852 0.00074 0.00000 -0.00825 -0.00824 -0.40676 D24 1.32506 -0.00007 0.00000 0.02418 0.02419 1.34926 D25 0.00900 0.00145 0.00000 0.01799 0.01791 0.02691 D26 2.99206 -0.00067 0.00000 -0.02406 -0.02408 2.96799 D27 -1.56753 -0.00149 0.00000 0.00837 0.00836 -1.55918 D28 1.65126 0.00071 0.00000 0.00885 0.00899 1.66025 D29 -1.63939 -0.00139 0.00000 -0.03177 -0.03181 -1.67121 D30 -0.04555 -0.00007 0.00000 -0.00153 -0.00140 -0.04696 D31 -2.02052 -0.00043 0.00000 -0.00112 -0.00107 -2.02158 D32 2.12308 0.00071 0.00000 0.00965 0.00989 2.13297 D33 0.09094 0.00068 0.00000 0.00719 0.00709 0.09803 D34 -2.14223 0.00403 0.00000 0.02102 0.02113 -2.12110 D35 2.05084 0.00230 0.00000 0.01141 0.01160 2.06244 D36 0.09953 0.00071 0.00000 0.00732 0.00719 0.10672 D37 0.10244 -0.00125 0.00000 -0.00759 -0.00766 0.09478 D38 1.43120 0.00061 0.00000 0.00240 0.00233 1.43353 D39 -1.90665 0.00150 0.00000 -0.02629 -0.02628 -1.93293 D40 2.13936 -0.00283 0.00000 0.01224 0.01207 2.15142 D41 -2.81507 -0.00097 0.00000 0.02224 0.02206 -2.79301 D42 0.13027 -0.00008 0.00000 -0.00645 -0.00656 0.12372 D43 -1.22898 -0.00063 0.00000 -0.01002 -0.01003 -1.23901 D44 0.09978 0.00123 0.00000 -0.00003 -0.00004 0.09974 D45 3.04512 0.00212 0.00000 -0.02872 -0.02865 3.01647 D46 0.21909 -0.00132 0.00000 -0.01514 -0.01480 0.20429 D47 -1.82097 -0.00073 0.00000 -0.03390 -0.03350 -1.85447 D48 1.53777 -0.00312 0.00000 -0.01303 -0.01288 1.52489 D49 -0.04885 -0.00008 0.00000 -0.00201 -0.00189 -0.05074 D50 1.87096 -0.00280 0.00000 -0.00144 -0.00178 1.86918 D51 -1.45704 -0.00185 0.00000 -0.02827 -0.02845 -1.48549 Item Value Threshold Converged? Maximum Force 0.020613 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.109333 0.001800 NO RMS Displacement 0.028831 0.001200 NO Predicted change in Energy=-1.019379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624336 0.695123 0.202274 2 6 0 -1.379959 -0.424082 0.146092 3 1 0 -1.076721 1.633557 -0.066471 4 1 0 -1.074295 -1.351152 0.572435 5 1 0 -2.420332 -0.360092 -0.112925 6 6 0 0.793625 0.658667 0.270498 7 6 0 1.486351 -0.499722 0.228945 8 1 0 1.319139 1.588141 0.139859 9 1 0 2.550908 -0.520507 0.093472 10 1 0 1.027158 -1.415970 0.508689 11 6 0 -0.631159 -1.606623 -1.539482 12 6 0 0.713167 -1.521033 -1.604033 13 1 0 -1.299218 -0.931254 -2.022247 14 1 0 -1.089010 -2.506401 -1.175750 15 1 0 1.328992 -2.372325 -1.382776 16 1 0 1.220136 -0.705099 -2.055280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351570 0.000000 3 H 1.075888 2.090696 0.000000 4 H 2.127610 1.065204 3.052326 0.000000 5 H 2.106758 1.074039 2.404596 1.806581 0.000000 6 C 1.420069 2.431520 2.135919 2.760374 3.393288 7 C 2.425565 2.868504 3.347758 2.720262 3.924098 8 H 2.139736 3.366631 2.405157 3.815113 4.224115 9 H 3.401730 3.932401 4.221997 3.749863 4.978108 10 H 2.697783 2.628598 3.749230 2.103418 3.658752 11 C 2.886485 2.190951 3.587067 2.172976 2.605771 12 C 3.156423 2.940649 3.939446 2.821505 3.659235 13 H 2.837087 2.228326 3.233082 2.638045 2.286621 14 H 3.516337 2.483540 4.286012 2.095464 2.740193 15 H 3.967003 3.670355 4.854606 3.262121 4.440612 16 H 3.234077 3.418407 3.834087 3.547772 4.140626 6 7 8 9 10 6 C 0.000000 7 C 1.350356 0.000000 8 H 1.075710 2.096441 0.000000 9 H 2.123637 1.073344 2.442499 0.000000 10 H 2.101284 1.062368 3.040719 1.815510 0.000000 11 C 3.230724 2.972610 4.102482 3.737879 2.642227 12 C 2.876010 2.236224 3.615981 2.694414 2.138509 13 H 3.487767 3.607420 4.228220 4.412307 3.471687 14 H 3.956464 3.554210 4.929024 4.336324 2.916254 15 H 3.493830 2.475692 4.243088 2.664886 2.140878 16 H 2.729655 2.308839 3.176064 2.534199 2.667680 11 12 13 14 15 11 C 0.000000 12 C 1.348593 0.000000 13 H 1.065593 2.138325 0.000000 14 H 1.073093 2.098146 1.800509 0.000000 15 H 2.110225 1.073729 3.064816 2.430550 0.000000 16 H 2.122754 1.061315 2.529700 3.057845 1.801042 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 -1.243843 -0.825170 -0.239663 2 6 0 -0.257336 -1.463332 0.428390 3 1 0 -1.759474 -1.354409 -1.021689 4 1 0 0.167606 -1.088589 1.330415 5 1 0 -0.035641 -2.491365 0.210306 6 6 0 -1.409252 0.584594 -0.197211 7 6 0 -0.556112 1.389233 0.472246 8 1 0 -2.107900 1.021652 -0.888603 9 1 0 -0.569886 2.455916 0.353655 10 1 0 0.032882 1.009662 1.270767 11 6 0 1.625999 -0.521950 -0.177510 12 6 0 1.455650 0.808951 -0.313110 13 1 0 1.470584 -1.229421 -0.959059 14 1 0 2.150057 -0.905825 0.676616 15 1 0 1.915385 1.494336 0.373755 16 1 0 1.045749 1.254092 -1.185016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5230441 3.6209082 2.3016118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3839143011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999125 -0.002609 0.005665 0.041357 Ang= -4.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724360. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591112771 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0007 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 -0.000190236 -0.001628927 -0.004097174 2 6 -0.006062594 0.010024539 0.018613766 3 1 0.000158044 -0.000084098 0.002573041 4 1 -0.000693761 0.002760261 0.010495133 5 1 -0.000657185 0.000077147 0.003433391 6 6 0.002810689 0.000589541 -0.001568916 7 6 -0.000850447 0.006203668 0.017146647 8 1 -0.000387686 -0.000696795 -0.000494096 9 1 0.000036688 0.000701424 0.002746956 10 1 0.004364772 -0.000792603 0.013219680 11 6 0.003573748 -0.008140797 -0.017411452 12 6 -0.003561313 -0.006169367 -0.017921586 13 1 0.004289731 -0.000629229 -0.009834094 14 1 -0.000010415 -0.002680958 -0.003871220 15 1 -0.001134242 0.000064785 0.000597171 16 1 -0.001685793 0.000401409 -0.013627248 ------------------------------------------------------------------- Cartesian Forces: Max 0.018613766 RMS 0.006876544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016460955 RMS 0.003234493 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00881 0.01188 0.01359 0.01516 0.01715 Eigenvalues --- 0.01750 0.01911 0.01967 0.02045 0.02355 Eigenvalues --- 0.02478 0.02703 0.03093 0.03342 0.03373 Eigenvalues --- 0.04122 0.04736 0.05564 0.05877 0.06878 Eigenvalues --- 0.07914 0.08629 0.09386 0.10801 0.11679 Eigenvalues --- 0.14529 0.14881 0.18380 0.24193 0.24807 Eigenvalues --- 0.27446 0.30021 0.32313 0.33717 0.34261 Eigenvalues --- 0.36014 0.36024 0.37050 0.37061 0.58674 Eigenvalues --- 0.59535 0.65699 Eigenvectors required to have negative eigenvalues: D40 A29 A21 D41 D4 1 -0.29872 -0.23741 0.23335 -0.23266 -0.21784 A20 A34 A10 D23 A33 1 -0.21665 0.21438 0.19284 0.18674 0.17611 RFO step: Lambda0=8.821766100D-03 Lambda=-1.94190127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02959123 RMS(Int)= 0.00078143 Iteration 2 RMS(Cart)= 0.00092976 RMS(Int)= 0.00028502 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55410 -0.00062 0.00000 0.00784 0.00756 2.56165 R2 2.03313 -0.00078 0.00000 -0.00071 -0.00071 2.03242 R3 2.68354 0.00083 0.00000 -0.01631 -0.01653 2.66702 R4 2.01294 0.00186 0.00000 0.00276 0.00259 2.01553 R5 2.02964 -0.00019 0.00000 0.00043 0.00043 2.03007 R6 4.21093 0.01497 0.00000 0.09989 0.09976 4.31069 R7 4.10633 0.01090 0.00000 0.08068 0.08063 4.18696 R8 3.95985 0.00759 0.00000 0.03616 0.03628 3.99614 R9 2.55180 -0.00138 0.00000 0.00762 0.00767 2.55948 R10 2.03280 -0.00073 0.00000 -0.00083 -0.00083 2.03196 R11 2.02833 -0.00032 0.00000 0.00010 0.00010 2.02843 R12 2.00758 0.00185 0.00000 0.00333 0.00347 2.01106 R13 4.36307 0.01646 0.00000 0.12401 0.12378 4.48685 R14 4.04120 0.01565 0.00000 0.12501 0.12526 4.16645 R15 2.54847 -0.00129 0.00000 0.01138 0.01162 2.56009 R16 2.01368 0.00014 0.00000 0.00312 0.00348 2.01716 R17 2.02785 -0.00046 0.00000 0.00295 0.00284 2.03069 R18 2.02905 -0.00058 0.00000 -0.00071 -0.00071 2.02835 R19 2.00560 0.00165 0.00000 0.00362 0.00378 2.00938 A1 2.06783 -0.00019 0.00000 -0.00059 -0.00026 2.06757 A2 2.14002 0.00082 0.00000 -0.00836 -0.00907 2.13095 A3 2.04232 -0.00033 0.00000 0.00624 0.00653 2.04885 A4 2.14555 0.00079 0.00000 -0.00309 -0.00356 2.14199 A5 2.09698 -0.00007 0.00000 -0.00098 -0.00102 2.09596 A6 1.78101 0.00014 0.00000 0.00632 0.00589 1.78689 A7 2.01123 -0.00052 0.00000 -0.00483 -0.00498 2.00625 A8 1.75278 -0.00370 0.00000 0.03897 0.03881 1.79159 A9 1.38370 0.00290 0.00000 -0.01367 -0.01314 1.37055 A10 1.34061 0.00343 0.00000 -0.04790 -0.04800 1.29261 A11 1.71519 0.00203 0.00000 -0.04208 -0.04254 1.67265 A12 2.13268 0.00043 0.00000 -0.00963 -0.01001 2.12266 A13 2.04855 -0.00020 0.00000 0.00703 0.00715 2.05570 A14 2.07930 -0.00001 0.00000 0.00004 0.00019 2.07949 A15 2.12856 -0.00094 0.00000 -0.00430 -0.00476 2.12380 A16 2.10600 0.00113 0.00000 0.00232 0.00240 2.10840 A17 1.61842 0.00096 0.00000 -0.02663 -0.02676 1.59165 A18 2.03223 -0.00032 0.00000 -0.00675 -0.00751 2.02472 A19 1.55856 0.00137 0.00000 -0.00431 -0.00425 1.55431 A20 1.70516 -0.00178 0.00000 0.07796 0.07773 1.78289 A21 1.41587 0.00187 0.00000 -0.08295 -0.08273 1.33314 A22 1.81558 -0.00006 0.00000 0.00063 0.00041 1.81598 A23 1.81105 -0.00095 0.00000 0.05108 0.05099 1.86205 A24 2.16886 -0.00082 0.00000 -0.00308 -0.00376 2.16510 A25 2.08835 0.00139 0.00000 -0.00497 -0.00544 2.08291 A26 2.00149 -0.00001 0.00000 -0.00152 -0.00133 2.00016 A27 1.67317 0.00031 0.00000 -0.02003 -0.02017 1.65300 A28 1.31931 0.00058 0.00000 -0.01666 -0.01644 1.30287 A29 1.88825 -0.00167 0.00000 0.08630 0.08630 1.97454 A30 2.10778 0.00059 0.00000 -0.00362 -0.00423 2.10354 A31 2.14756 -0.00109 0.00000 -0.00751 -0.00822 2.13933 A32 2.00774 0.00076 0.00000 0.00030 0.00010 2.00784 A33 1.29337 0.00178 0.00000 -0.05597 -0.05607 1.23730 A34 1.26906 0.00153 0.00000 -0.07942 -0.07962 1.18944 D1 -2.92514 -0.00135 0.00000 0.03433 0.03416 -2.89097 D2 -0.05422 -0.00053 0.00000 -0.00656 -0.00662 -0.06084 D3 1.42040 0.00292 0.00000 -0.01911 -0.01882 1.40158 D4 0.49802 -0.00250 0.00000 0.04456 0.04448 0.54250 D5 -2.91425 -0.00168 0.00000 0.00366 0.00370 -2.91055 D6 -1.43963 0.00177 0.00000 -0.00889 -0.00850 -1.44813 D7 0.04810 -0.00111 0.00000 -0.00691 -0.00691 0.04120 D8 2.96043 -0.00007 0.00000 -0.01959 -0.01972 2.94071 D9 -2.81578 -0.00226 0.00000 0.00416 0.00430 -2.81148 D10 0.09654 -0.00122 0.00000 -0.00852 -0.00851 0.08803 D11 -1.75263 0.00120 0.00000 -0.02330 -0.02324 -1.77587 D12 -2.09664 0.00174 0.00000 -0.00640 -0.00657 -2.10321 D13 1.64743 0.00037 0.00000 0.01521 0.01507 1.66250 D14 1.30343 0.00091 0.00000 0.03212 0.03174 1.33517 D15 0.19930 -0.00112 0.00000 0.01341 0.01311 0.21241 D16 -0.14471 -0.00057 0.00000 0.03032 0.02979 -0.11492 D17 1.79885 0.00059 0.00000 -0.02498 -0.02521 1.77364 D18 -0.42104 0.00118 0.00000 -0.03995 -0.04047 -0.46152 D19 -2.41030 0.00091 0.00000 -0.02851 -0.02871 -2.43901 D20 1.85730 -0.00078 0.00000 -0.01869 -0.01881 1.83849 D21 -0.43259 0.00073 0.00000 -0.04337 -0.04419 -0.47677 D22 2.93535 0.00195 0.00000 0.00007 -0.00002 2.93532 D23 -0.40676 0.00111 0.00000 -0.05352 -0.05351 -0.46027 D24 1.34926 -0.00021 0.00000 0.02203 0.02177 1.37102 D25 0.02691 0.00092 0.00000 0.01211 0.01210 0.03901 D26 2.96799 0.00008 0.00000 -0.04148 -0.04138 2.92660 D27 -1.55918 -0.00124 0.00000 0.03407 0.03389 -1.52528 D28 1.66025 0.00016 0.00000 0.02711 0.02705 1.68730 D29 -1.67121 -0.00072 0.00000 -0.02342 -0.02331 -1.69452 D30 -0.04696 -0.00013 0.00000 0.01001 0.00965 -0.03731 D31 -2.02158 -0.00053 0.00000 -0.02508 -0.02487 -2.04645 D32 2.13297 0.00033 0.00000 -0.02016 -0.01986 2.11312 D33 0.09803 0.00055 0.00000 -0.01692 -0.01695 0.08108 D34 -2.12110 0.00229 0.00000 -0.03281 -0.03316 -2.15426 D35 2.06244 0.00177 0.00000 -0.03434 -0.03469 2.02775 D36 0.10672 0.00058 0.00000 -0.01805 -0.01806 0.08867 D37 0.09478 -0.00108 0.00000 0.02457 0.02432 0.11909 D38 1.43353 -0.00024 0.00000 -0.00646 -0.00644 1.42709 D39 -1.93293 0.00127 0.00000 -0.06620 -0.06612 -1.99905 D40 2.15142 -0.00297 0.00000 0.09314 0.09279 2.24421 D41 -2.79301 -0.00212 0.00000 0.06211 0.06203 -2.73098 D42 0.12372 -0.00062 0.00000 0.00237 0.00235 0.12607 D43 -1.23901 -0.00014 0.00000 0.04510 0.04485 -1.19416 D44 0.09974 0.00071 0.00000 0.01406 0.01409 0.11383 D45 3.01647 0.00221 0.00000 -0.04568 -0.04559 2.97088 D46 0.20429 -0.00081 0.00000 0.01580 0.01584 0.22013 D47 -1.85447 0.00066 0.00000 -0.02914 -0.02958 -1.88405 D48 1.52489 -0.00223 0.00000 0.01721 0.01684 1.54173 D49 -0.05074 -0.00012 0.00000 0.00932 0.00917 -0.04157 D50 1.86918 -0.00170 0.00000 0.04836 0.04867 1.91784 D51 -1.48549 -0.00028 0.00000 -0.00864 -0.00845 -1.49393 Item Value Threshold Converged? Maximum Force 0.016461 0.000450 NO RMS Force 0.003234 0.000300 NO Maximum Displacement 0.126045 0.001800 NO RMS Displacement 0.030020 0.001200 NO Predicted change in Energy=-3.599011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616397 0.694398 0.200623 2 6 0 -1.371691 -0.430134 0.150377 3 1 0 -1.068300 1.628450 -0.082312 4 1 0 -1.078357 -1.343111 0.617293 5 1 0 -2.411555 -0.369209 -0.112346 6 6 0 0.792571 0.648955 0.268296 7 6 0 1.467383 -0.525024 0.239138 8 1 0 1.331555 1.566753 0.115501 9 1 0 2.531475 -0.560438 0.102615 10 1 0 1.009837 -1.425090 0.575389 11 6 0 -0.630634 -1.590934 -1.538447 12 6 0 0.717614 -1.478980 -1.609288 13 1 0 -1.311275 -0.961231 -2.067233 14 1 0 -1.064425 -2.496310 -1.155204 15 1 0 1.346911 -2.319340 -1.385969 16 1 0 1.199733 -0.677527 -2.115133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355568 0.000000 3 H 1.075510 2.093791 0.000000 4 H 2.130367 1.066574 3.052822 0.000000 5 H 2.109929 1.074269 2.407463 1.805069 0.000000 6 C 1.411324 2.421233 2.131942 2.755086 3.383485 7 C 2.414666 2.842045 3.342224 2.700567 3.897946 8 H 2.136063 3.360999 2.408784 3.811401 4.220277 9 H 3.390180 3.905632 4.217085 3.729392 4.951397 10 H 2.697650 2.615769 3.751710 2.090223 3.646065 11 C 2.871813 2.179162 3.560381 2.215646 2.588060 12 C 3.127128 2.926036 3.895801 2.863850 3.641995 13 H 2.892599 2.281119 3.271910 2.721536 2.320062 14 H 3.495656 2.463338 4.262014 2.114665 2.725229 15 H 3.931217 3.649691 4.808098 3.293631 4.421673 16 H 3.247034 3.435979 3.820191 3.619232 4.140968 6 7 8 9 10 6 C 0.000000 7 C 1.354417 0.000000 8 H 1.075269 2.099825 0.000000 9 H 2.124587 1.073399 2.442318 0.000000 10 H 2.107883 1.064205 3.044031 1.812876 0.000000 11 C 3.210442 2.949178 4.068995 3.708631 2.680849 12 C 2.838846 2.211078 3.553633 2.657898 2.204793 13 H 3.531793 3.637384 4.259059 4.431208 3.547700 14 H 3.920137 3.498601 4.885068 4.273196 2.906033 15 H 3.443059 2.423851 4.166097 2.590909 2.181794 16 H 2.757910 2.374338 3.167001 2.589527 2.798896 11 12 13 14 15 11 C 0.000000 12 C 1.354742 0.000000 13 H 1.067433 2.143401 0.000000 14 H 1.074595 2.101622 1.802554 0.000000 15 H 2.112938 1.073355 3.061786 2.428808 0.000000 16 H 2.125352 1.063317 2.527438 3.058733 1.802468 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 -1.238489 -0.816554 -0.255907 2 6 0 -0.260039 -1.454892 0.431642 3 1 0 -1.732417 -1.343500 -1.052829 4 1 0 0.118898 -1.096505 1.361990 5 1 0 -0.031317 -2.481841 0.214577 6 6 0 -1.395824 0.585189 -0.209004 7 6 0 -0.544597 1.372242 0.491287 8 1 0 -2.064374 1.038529 -0.918740 9 1 0 -0.544671 2.440035 0.381722 10 1 0 -0.013653 0.989271 1.330312 11 6 0 1.616907 -0.523228 -0.166542 12 6 0 1.431780 0.809437 -0.324830 13 1 0 1.536323 -1.235913 -0.957112 14 1 0 2.119887 -0.884333 0.711734 15 1 0 1.872107 1.506428 0.362489 16 1 0 1.080784 1.234664 -1.234021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5300606 3.6543403 2.3384123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7904421109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000822 0.003224 0.000331 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.594751089 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 0.001339580 0.000424748 -0.004103182 2 6 -0.006887971 0.004175331 0.011792912 3 1 0.000134765 0.000284018 0.002730145 4 1 -0.000322329 0.002798733 0.008767682 5 1 -0.000673106 0.000459669 0.003886221 6 6 0.000189877 0.002291993 -0.001304233 7 6 0.000393989 0.001132759 0.010095620 8 1 -0.000342648 -0.000460786 -0.000369143 9 1 0.000269408 0.000917300 0.003044177 10 1 0.003380588 -0.000516240 0.010608661 11 6 -0.000951275 -0.005456805 -0.010001798 12 6 0.001055036 -0.003808392 -0.011450468 13 1 0.004545617 -0.000287012 -0.007779392 14 1 0.000358274 -0.001823386 -0.004559549 15 1 -0.000900467 -0.000372571 -0.000645830 16 1 -0.001589338 0.000240642 -0.010711823 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792912 RMS 0.004738525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011609185 RMS 0.002391426 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01563 0.01180 0.01353 0.01512 0.01705 Eigenvalues --- 0.01837 0.01923 0.01992 0.02147 0.02381 Eigenvalues --- 0.02500 0.02684 0.03007 0.03282 0.03582 Eigenvalues --- 0.03965 0.04626 0.05576 0.05855 0.06765 Eigenvalues --- 0.07868 0.08470 0.09217 0.10631 0.11567 Eigenvalues --- 0.14466 0.14820 0.18226 0.23719 0.24162 Eigenvalues --- 0.27264 0.29961 0.32162 0.33663 0.34257 Eigenvalues --- 0.36010 0.36022 0.37047 0.37060 0.58628 Eigenvalues --- 0.59451 0.65656 Eigenvectors required to have negative eigenvalues: D40 D41 A21 A29 D4 1 0.29198 0.25963 -0.23727 0.23437 0.23191 A20 A34 D23 A10 D39 1 0.22087 -0.21317 -0.19987 -0.19487 -0.17892 RFO step: Lambda0=3.121157769D-03 Lambda=-1.23474065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.02521337 RMS(Int)= 0.00070035 Iteration 2 RMS(Cart)= 0.00064462 RMS(Int)= 0.00029762 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56165 0.00172 0.00000 0.01014 0.01007 2.57172 R2 2.03242 -0.00053 0.00000 -0.00078 -0.00078 2.03164 R3 2.66702 0.00048 0.00000 -0.01034 -0.01027 2.65675 R4 2.01553 0.00091 0.00000 0.00299 0.00283 2.01836 R5 2.03007 -0.00027 0.00000 0.00004 0.00004 2.03011 R6 4.31069 0.01067 0.00000 0.10956 0.10949 4.42018 R7 4.18696 0.00790 0.00000 0.09148 0.09145 4.27841 R8 3.99614 0.00600 0.00000 0.07549 0.07563 4.07177 R9 2.55948 0.00179 0.00000 0.01082 0.01096 2.57044 R10 2.03196 -0.00051 0.00000 -0.00071 -0.00071 2.03125 R11 2.02843 -0.00015 0.00000 0.00030 0.00030 2.02873 R12 2.01106 0.00106 0.00000 0.00298 0.00312 2.01417 R13 4.48685 0.01161 0.00000 0.12209 0.12211 4.60896 R14 4.16645 0.01134 0.00000 0.13490 0.13484 4.30129 R15 2.56009 0.00189 0.00000 0.01166 0.01161 2.57170 R16 2.01716 -0.00031 0.00000 -0.00051 -0.00039 2.01677 R17 2.03069 -0.00101 0.00000 -0.00512 -0.00528 2.02541 R18 2.02835 -0.00037 0.00000 -0.00073 -0.00073 2.02762 R19 2.00938 0.00097 0.00000 0.00369 0.00364 2.01302 A1 2.06757 0.00012 0.00000 0.00011 0.00023 2.06780 A2 2.13095 0.00064 0.00000 -0.00093 -0.00122 2.12973 A3 2.04885 -0.00048 0.00000 0.00162 0.00176 2.05061 A4 2.14199 0.00062 0.00000 -0.00288 -0.00305 2.13894 A5 2.09596 -0.00017 0.00000 -0.00404 -0.00413 2.09183 A6 1.78689 -0.00061 0.00000 -0.01392 -0.01420 1.77269 A7 2.00625 -0.00038 0.00000 -0.00548 -0.00619 2.00006 A8 1.79159 -0.00248 0.00000 0.03207 0.03218 1.82377 A9 1.37055 0.00302 0.00000 0.02452 0.02480 1.39535 A10 1.29261 0.00242 0.00000 -0.03689 -0.03704 1.25556 A11 1.67265 0.00111 0.00000 -0.04150 -0.04160 1.63105 A12 2.12266 0.00098 0.00000 0.00059 0.00052 2.12318 A13 2.05570 -0.00055 0.00000 0.00182 0.00183 2.05752 A14 2.07949 -0.00023 0.00000 -0.00341 -0.00335 2.07614 A15 2.12380 -0.00071 0.00000 -0.00863 -0.00907 2.11473 A16 2.10840 0.00053 0.00000 -0.00023 -0.00064 2.10775 A17 1.59165 0.00046 0.00000 -0.02009 -0.02017 1.57148 A18 2.02472 -0.00010 0.00000 -0.00560 -0.00675 2.01797 A19 1.55431 0.00145 0.00000 0.01109 0.01102 1.56533 A20 1.78289 -0.00084 0.00000 0.06923 0.06920 1.85209 A21 1.33314 0.00093 0.00000 -0.07262 -0.07248 1.26066 A22 1.81598 0.00040 0.00000 0.00933 0.00934 1.82532 A23 1.86205 -0.00053 0.00000 0.04536 0.04571 1.90776 A24 2.16510 -0.00100 0.00000 -0.01809 -0.01907 2.14603 A25 2.08291 0.00126 0.00000 0.00101 0.00047 2.08338 A26 2.00016 0.00002 0.00000 0.00195 0.00178 2.00195 A27 1.65300 0.00044 0.00000 -0.00982 -0.00961 1.64339 A28 1.30287 0.00081 0.00000 0.00300 0.00296 1.30583 A29 1.97454 -0.00092 0.00000 0.06975 0.06997 2.04451 A30 2.10354 0.00080 0.00000 0.00323 0.00271 2.10625 A31 2.13933 -0.00141 0.00000 -0.02235 -0.02306 2.11627 A32 2.00784 0.00067 0.00000 0.00308 0.00226 2.01010 A33 1.23730 0.00126 0.00000 -0.04431 -0.04458 1.19271 A34 1.18944 0.00081 0.00000 -0.06547 -0.06586 1.12358 D1 -2.89097 -0.00060 0.00000 0.04128 0.04115 -2.84982 D2 -0.06084 -0.00037 0.00000 -0.00793 -0.00798 -0.06881 D3 1.40158 0.00279 0.00000 0.01225 0.01233 1.41392 D4 0.54250 -0.00165 0.00000 0.03781 0.03777 0.58026 D5 -2.91055 -0.00142 0.00000 -0.01140 -0.01136 -2.92192 D6 -1.44813 0.00174 0.00000 0.00879 0.00895 -1.43919 D7 0.04120 -0.00086 0.00000 -0.01042 -0.01050 0.03069 D8 2.94071 0.00005 0.00000 -0.01555 -0.01568 2.92504 D9 -2.81148 -0.00199 0.00000 -0.01361 -0.01362 -2.82511 D10 0.08803 -0.00108 0.00000 -0.01875 -0.01879 0.06924 D11 -1.77587 0.00136 0.00000 -0.00512 -0.00490 -1.78078 D12 -2.10321 0.00169 0.00000 0.00708 0.00692 -2.09629 D13 1.66250 0.00113 0.00000 0.04157 0.04156 1.70406 D14 1.33517 0.00145 0.00000 0.05377 0.05338 1.38854 D15 0.21241 -0.00109 0.00000 0.00098 0.00088 0.21329 D16 -0.11492 -0.00077 0.00000 0.01318 0.01270 -0.10222 D17 1.77364 0.00066 0.00000 -0.01065 -0.01115 1.76249 D18 -0.46152 0.00137 0.00000 -0.01564 -0.01578 -0.47729 D19 -2.43901 0.00098 0.00000 -0.00985 -0.01054 -2.44955 D20 1.83849 -0.00023 0.00000 -0.00692 -0.00668 1.83181 D21 -0.47677 0.00105 0.00000 -0.01890 -0.01926 -0.49603 D22 2.93532 0.00189 0.00000 0.01817 0.01807 2.95340 D23 -0.46027 0.00053 0.00000 -0.05133 -0.05134 -0.51162 D24 1.37102 -0.00008 0.00000 0.01769 0.01755 1.38857 D25 0.03901 0.00101 0.00000 0.02266 0.02259 0.06161 D26 2.92660 -0.00035 0.00000 -0.04684 -0.04682 2.87978 D27 -1.52528 -0.00096 0.00000 0.02217 0.02207 -1.50321 D28 1.68730 0.00008 0.00000 0.02557 0.02557 1.71287 D29 -1.69452 -0.00130 0.00000 -0.04065 -0.04058 -1.73509 D30 -0.03731 -0.00010 0.00000 0.00577 0.00567 -0.03164 D31 -2.04645 -0.00014 0.00000 -0.01476 -0.01462 -2.06107 D32 2.11312 0.00056 0.00000 -0.00642 -0.00574 2.10738 D33 0.08108 0.00039 0.00000 -0.00937 -0.00963 0.07145 D34 -2.15426 0.00220 0.00000 -0.00895 -0.00936 -2.16362 D35 2.02775 0.00155 0.00000 -0.01476 -0.01457 2.01318 D36 0.08867 0.00041 0.00000 -0.01016 -0.01039 0.07828 D37 0.11909 -0.00087 0.00000 0.00879 0.00864 0.12774 D38 1.42709 0.00027 0.00000 0.00627 0.00619 1.43328 D39 -1.99905 0.00063 0.00000 -0.06195 -0.06173 -2.06078 D40 2.24421 -0.00195 0.00000 0.06834 0.06795 2.31216 D41 -2.73098 -0.00080 0.00000 0.06581 0.06550 -2.66548 D42 0.12607 -0.00044 0.00000 -0.00240 -0.00243 0.12364 D43 -1.19416 -0.00077 0.00000 0.00617 0.00615 -1.18802 D44 0.11383 0.00037 0.00000 0.00365 0.00369 0.11753 D45 2.97088 0.00073 0.00000 -0.06457 -0.06423 2.90665 D46 0.22013 -0.00085 0.00000 0.00391 0.00406 0.22419 D47 -1.88405 -0.00016 0.00000 -0.03944 -0.03906 -1.92311 D48 1.54173 -0.00149 0.00000 0.02003 0.02011 1.56184 D49 -0.04157 -0.00010 0.00000 0.00546 0.00547 -0.03610 D50 1.91784 -0.00130 0.00000 0.03601 0.03544 1.95328 D51 -1.49393 -0.00091 0.00000 -0.02846 -0.02862 -1.52255 Item Value Threshold Converged? Maximum Force 0.011609 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.127432 0.001800 NO RMS Displacement 0.025397 0.001200 NO Predicted change in Energy=-4.001485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615117 0.692023 0.200555 2 6 0 -1.378281 -0.434035 0.160353 3 1 0 -1.065200 1.626642 -0.081839 4 1 0 -1.099236 -1.335558 0.660521 5 1 0 -2.421319 -0.364569 -0.087324 6 6 0 0.788511 0.639588 0.260635 7 6 0 1.459813 -0.543347 0.246244 8 1 0 1.333561 1.549376 0.085706 9 1 0 2.525424 -0.575927 0.119975 10 1 0 1.015446 -1.427263 0.642823 11 6 0 -0.625914 -1.578364 -1.540131 12 6 0 0.727566 -1.457838 -1.614838 13 1 0 -1.294963 -0.976189 -2.113483 14 1 0 -1.052729 -2.485495 -1.161058 15 1 0 1.364323 -2.294651 -1.401417 16 1 0 1.182559 -0.673165 -2.173421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360897 0.000000 3 H 1.075097 2.098348 0.000000 4 H 2.134718 1.068072 3.053995 0.000000 5 H 2.112256 1.074289 2.409151 1.802774 0.000000 6 C 1.405891 2.420270 2.127864 2.761285 3.381185 7 C 2.415277 2.841497 3.345472 2.710712 3.899540 8 H 2.132039 3.360592 2.405846 3.817297 4.218085 9 H 3.387800 3.906492 4.217181 3.742645 4.955594 10 H 2.710297 2.636135 3.765708 2.116744 3.670665 11 C 2.860903 2.183391 3.548472 2.264036 2.609105 12 C 3.117748 2.938379 3.883054 2.920517 3.666608 13 H 2.932558 2.339061 3.309849 2.804025 2.397515 14 H 3.484554 2.461829 4.251416 2.154686 2.743041 15 H 3.924885 3.663728 4.797959 3.352697 4.447825 16 H 3.275842 3.472980 3.836176 3.698186 4.175520 6 7 8 9 10 6 C 0.000000 7 C 1.360216 0.000000 8 H 1.074893 2.102666 0.000000 9 H 2.124648 1.073560 2.436930 0.000000 10 H 2.114105 1.065854 3.044989 1.810574 0.000000 11 C 3.187894 2.934732 4.033069 3.700238 2.735358 12 C 2.814304 2.199115 3.507480 2.649460 2.276147 13 H 3.547962 3.653006 4.257235 4.443411 3.624732 14 H 3.895833 3.473515 4.850669 4.253313 2.941290 15 H 3.421072 2.406443 4.121775 2.572315 2.247887 16 H 2.793424 2.438954 3.172719 2.659399 2.920243 11 12 13 14 15 11 C 0.000000 12 C 1.360887 0.000000 13 H 1.067227 2.138049 0.000000 14 H 1.071799 2.105100 1.801054 0.000000 15 H 2.119753 1.072970 3.052406 2.436459 0.000000 16 H 2.119201 1.065244 2.496704 3.050562 1.805061 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 -1.260847 -0.771057 -0.271679 2 6 0 -0.317938 -1.452447 0.434487 3 1 0 -1.763972 -1.276958 -1.075895 4 1 0 0.032970 -1.125598 1.388852 5 1 0 -0.138065 -2.490323 0.223405 6 6 0 -1.359774 0.630535 -0.223897 7 6 0 -0.492708 1.382773 0.505845 8 1 0 -1.983938 1.115618 -0.952258 9 1 0 -0.463531 2.451222 0.405368 10 1 0 -0.037200 0.989980 1.385773 11 6 0 1.591023 -0.574114 -0.158467 12 6 0 1.449336 0.769253 -0.323710 13 1 0 1.544132 -1.266921 -0.968896 14 1 0 2.074237 -0.947288 0.722441 15 1 0 1.908226 1.456446 0.360725 16 1 0 1.172586 1.184163 -1.264987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4943190 3.6666909 2.3519077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5560436788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.001593 0.004107 0.017095 Ang= -2.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724386. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598696594 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0012 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 0.003419082 0.000487480 -0.003515541 2 6 -0.004854791 0.000942222 0.006820708 3 1 -0.000038900 0.000391865 0.002259251 4 1 0.000667133 0.002471902 0.006287714 5 1 -0.000595763 0.000382439 0.002821792 6 6 -0.001955677 0.002592317 -0.000898497 7 6 -0.000430813 -0.000117600 0.004946583 8 1 -0.000265335 -0.000144290 -0.000212725 9 1 0.000268533 0.000813752 0.002256239 10 1 0.001989911 -0.000905317 0.006919121 11 6 -0.002436259 -0.002700645 -0.005502277 12 6 0.002888182 -0.001548351 -0.005806794 13 1 0.002840950 0.000868352 -0.005640057 14 1 -0.000473671 -0.003198241 -0.003128714 15 1 -0.000857722 -0.000738145 -0.000630735 16 1 -0.000164861 0.000402260 -0.006976068 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976068 RMS 0.003058752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006715066 RMS 0.001539766 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01663 0.01150 0.01336 0.01467 0.01696 Eigenvalues --- 0.01811 0.01913 0.01977 0.02157 0.02379 Eigenvalues --- 0.02496 0.02661 0.02918 0.03231 0.03578 Eigenvalues --- 0.04199 0.04526 0.05493 0.05817 0.06657 Eigenvalues --- 0.07751 0.08298 0.09047 0.10482 0.11480 Eigenvalues --- 0.14462 0.14810 0.18084 0.23283 0.23642 Eigenvalues --- 0.27161 0.29949 0.32050 0.33638 0.34255 Eigenvalues --- 0.36007 0.36021 0.37045 0.37058 0.58606 Eigenvalues --- 0.59397 0.65658 Eigenvectors required to have negative eigenvalues: D40 D41 A21 A29 A20 1 -0.28637 -0.26349 0.24127 -0.23387 -0.22540 D4 A34 A10 D23 A33 1 -0.22424 0.21427 0.19684 0.19649 0.18341 RFO step: Lambda0=8.762776075D-04 Lambda=-6.32306848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.02687717 RMS(Int)= 0.00058135 Iteration 2 RMS(Cart)= 0.00061849 RMS(Int)= 0.00025900 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57172 0.00201 0.00000 0.00717 0.00698 2.57870 R2 2.03164 -0.00024 0.00000 -0.00027 -0.00027 2.03137 R3 2.65675 -0.00171 0.00000 -0.02188 -0.02207 2.63468 R4 2.01836 0.00035 0.00000 0.00121 0.00111 2.01947 R5 2.03011 -0.00005 0.00000 0.00006 0.00006 2.03017 R6 4.42018 0.00672 0.00000 0.12258 0.12247 4.54266 R7 4.27841 0.00463 0.00000 0.09153 0.09157 4.36998 R8 4.07177 0.00437 0.00000 0.11152 0.11146 4.18323 R9 2.57044 0.00199 0.00000 0.00910 0.00910 2.57954 R10 2.03125 -0.00022 0.00000 -0.00064 -0.00064 2.03061 R11 2.02873 -0.00002 0.00000 0.00052 0.00052 2.02926 R12 2.01417 0.00122 0.00000 0.00985 0.01001 2.02418 R13 4.60896 0.00666 0.00000 0.10374 0.10384 4.71279 R14 4.30129 0.00669 0.00000 0.12906 0.12913 4.43043 R15 2.57170 0.00314 0.00000 0.01805 0.01824 2.58995 R16 2.01677 0.00043 0.00000 0.00377 0.00388 2.02065 R17 2.02541 0.00110 0.00000 0.00310 0.00312 2.02853 R18 2.02762 -0.00006 0.00000 0.00085 0.00085 2.02847 R19 2.01302 0.00118 0.00000 0.00821 0.00816 2.02117 A1 2.06780 -0.00002 0.00000 0.00437 0.00455 2.07235 A2 2.12973 0.00068 0.00000 -0.00801 -0.00863 2.12110 A3 2.05061 -0.00033 0.00000 0.01026 0.01037 2.06098 A4 2.13894 0.00024 0.00000 -0.01308 -0.01315 2.12579 A5 2.09183 -0.00015 0.00000 -0.00109 -0.00113 2.09069 A6 1.77269 -0.00055 0.00000 -0.02103 -0.02093 1.75176 A7 2.00006 -0.00014 0.00000 0.00115 0.00042 2.00048 A8 1.82377 -0.00110 0.00000 0.03149 0.03139 1.85516 A9 1.39535 0.00196 0.00000 0.03258 0.03255 1.42790 A10 1.25556 0.00127 0.00000 -0.02884 -0.02903 1.22653 A11 1.63105 0.00076 0.00000 -0.04166 -0.04150 1.58954 A12 2.12318 0.00031 0.00000 -0.00953 -0.00986 2.11332 A13 2.05752 -0.00024 0.00000 0.00898 0.00913 2.06666 A14 2.07614 0.00013 0.00000 0.00201 0.00214 2.07828 A15 2.11473 -0.00057 0.00000 -0.01073 -0.01123 2.10350 A16 2.10775 0.00029 0.00000 -0.00025 -0.00083 2.10693 A17 1.57148 0.00042 0.00000 -0.00913 -0.00940 1.56208 A18 2.01797 -0.00005 0.00000 -0.00715 -0.00800 2.00997 A19 1.56533 0.00077 0.00000 0.00435 0.00441 1.56974 A20 1.85209 -0.00020 0.00000 0.06279 0.06277 1.91486 A21 1.26066 0.00025 0.00000 -0.06501 -0.06471 1.19595 A22 1.82532 -0.00029 0.00000 -0.01938 -0.01935 1.80597 A23 1.90776 0.00004 0.00000 0.05084 0.05104 1.95880 A24 2.14603 -0.00056 0.00000 -0.00992 -0.01025 2.13577 A25 2.08338 0.00062 0.00000 -0.00964 -0.00997 2.07341 A26 2.00195 0.00013 0.00000 0.00379 0.00318 2.00512 A27 1.64339 -0.00007 0.00000 -0.01158 -0.01157 1.63182 A28 1.30583 0.00074 0.00000 0.01234 0.01237 1.31820 A29 2.04451 -0.00039 0.00000 0.05481 0.05471 2.09922 A30 2.10625 0.00012 0.00000 -0.01032 -0.01085 2.09540 A31 2.11627 -0.00059 0.00000 -0.00556 -0.00608 2.11019 A32 2.01010 0.00046 0.00000 -0.00363 -0.00452 2.00558 A33 1.19271 0.00033 0.00000 -0.04268 -0.04281 1.14990 A34 1.12358 0.00032 0.00000 -0.05279 -0.05296 1.07062 D1 -2.84982 -0.00001 0.00000 0.03932 0.03938 -2.81044 D2 -0.06881 -0.00022 0.00000 -0.00369 -0.00357 -0.07239 D3 1.41392 0.00173 0.00000 0.02231 0.02237 1.43629 D4 0.58026 -0.00129 0.00000 0.01094 0.01116 0.59142 D5 -2.92192 -0.00150 0.00000 -0.03207 -0.03179 -2.95371 D6 -1.43919 0.00045 0.00000 -0.00607 -0.00584 -1.44503 D7 0.03069 -0.00048 0.00000 -0.01193 -0.01181 0.01888 D8 2.92504 0.00046 0.00000 -0.00480 -0.00480 2.92024 D9 -2.82511 -0.00180 0.00000 -0.03915 -0.03896 -2.86407 D10 0.06924 -0.00085 0.00000 -0.03202 -0.03195 0.03729 D11 -1.78078 0.00075 0.00000 -0.00412 -0.00377 -1.78454 D12 -2.09629 0.00060 0.00000 -0.00391 -0.00365 -2.09994 D13 1.70406 0.00096 0.00000 0.03706 0.03724 1.74130 D14 1.38854 0.00081 0.00000 0.03727 0.03736 1.42590 D15 0.21329 -0.00073 0.00000 -0.01357 -0.01352 0.19978 D16 -0.10222 -0.00088 0.00000 -0.01336 -0.01340 -0.11562 D17 1.76249 0.00064 0.00000 0.00790 0.00782 1.77032 D18 -0.47729 0.00115 0.00000 0.01839 0.01876 -0.45853 D19 -2.44955 0.00080 0.00000 0.01312 0.01259 -2.43695 D20 1.83181 0.00007 0.00000 0.02306 0.02327 1.85508 D21 -0.49603 0.00096 0.00000 0.01467 0.01509 -0.48094 D22 2.95340 0.00171 0.00000 0.03354 0.03339 2.98678 D23 -0.51162 0.00048 0.00000 -0.03444 -0.03442 -0.54604 D24 1.38857 0.00056 0.00000 0.03395 0.03377 1.42235 D25 0.06161 0.00081 0.00000 0.02540 0.02538 0.08699 D26 2.87978 -0.00042 0.00000 -0.04258 -0.04242 2.83736 D27 -1.50321 -0.00034 0.00000 0.02581 0.02577 -1.47744 D28 1.71287 0.00035 0.00000 0.02868 0.02876 1.74163 D29 -1.73509 -0.00092 0.00000 -0.03645 -0.03628 -1.77137 D30 -0.03164 -0.00015 0.00000 -0.00112 -0.00105 -0.03269 D31 -2.06107 -0.00002 0.00000 -0.00336 -0.00352 -2.06459 D32 2.10738 0.00056 0.00000 0.00733 0.00768 2.11506 D33 0.07145 0.00040 0.00000 0.00472 0.00460 0.07606 D34 -2.16362 0.00139 0.00000 -0.00730 -0.00750 -2.17112 D35 2.01318 0.00131 0.00000 0.00121 0.00162 2.01480 D36 0.07828 0.00042 0.00000 0.00501 0.00490 0.08318 D37 0.12774 -0.00064 0.00000 -0.00328 -0.00347 0.12427 D38 1.43328 0.00017 0.00000 0.00510 0.00504 1.43832 D39 -2.06078 0.00022 0.00000 -0.06134 -0.06123 -2.12201 D40 2.31216 -0.00130 0.00000 0.04238 0.04215 2.35431 D41 -2.66548 -0.00049 0.00000 0.05077 0.05066 -2.61482 D42 0.12364 -0.00044 0.00000 -0.01568 -0.01561 0.10803 D43 -1.18802 -0.00064 0.00000 -0.00955 -0.00959 -1.19761 D44 0.11753 0.00018 0.00000 -0.00116 -0.00108 0.11645 D45 2.90665 0.00023 0.00000 -0.06760 -0.06736 2.83930 D46 0.22419 -0.00065 0.00000 -0.01065 -0.01047 0.21372 D47 -1.92311 0.00021 0.00000 -0.02497 -0.02489 -1.94800 D48 1.56184 -0.00053 0.00000 0.02713 0.02734 1.58918 D49 -0.03610 -0.00016 0.00000 -0.00183 -0.00175 -0.03785 D50 1.95328 -0.00110 0.00000 0.02584 0.02613 1.97940 D51 -1.52255 -0.00111 0.00000 -0.03843 -0.03814 -1.56069 Item Value Threshold Converged? Maximum Force 0.006715 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.120483 0.001800 NO RMS Displacement 0.027027 0.001200 NO Predicted change in Energy=-2.754543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612435 0.695041 0.195536 2 6 0 -1.370998 -0.439115 0.176245 3 1 0 -1.072974 1.629404 -0.069787 4 1 0 -1.075789 -1.322985 0.699366 5 1 0 -2.422220 -0.374565 -0.035731 6 6 0 0.779810 0.640246 0.245275 7 6 0 1.438175 -0.555489 0.254557 8 1 0 1.334141 1.540102 0.051255 9 1 0 2.506334 -0.590755 0.150061 10 1 0 0.995985 -1.420072 0.706580 11 6 0 -0.624902 -1.563547 -1.555950 12 6 0 0.738674 -1.443292 -1.623622 13 1 0 -1.282035 -0.979356 -2.164443 14 1 0 -1.045551 -2.479913 -1.187678 15 1 0 1.364142 -2.290180 -1.414338 16 1 0 1.194086 -0.684297 -2.224026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364588 0.000000 3 H 1.074954 2.104311 0.000000 4 H 2.130956 1.068658 3.050935 0.000000 5 H 2.114915 1.074322 2.416096 1.803537 0.000000 6 C 1.394211 2.407439 2.123796 2.739292 3.370727 7 C 2.402564 2.812673 3.344372 2.665881 3.875520 8 H 2.126993 3.354206 2.411810 3.798036 4.217080 9 H 3.373731 3.880385 4.217687 3.697229 4.936791 10 H 2.705899 2.616513 3.765985 2.074060 3.650786 11 C 2.858160 2.195793 3.550266 2.312492 2.637252 12 C 3.115654 2.949341 3.890750 2.950089 3.695244 13 H 2.970096 2.403871 3.352151 2.891716 2.489419 14 H 3.490158 2.476097 4.258746 2.213669 2.766711 15 H 3.925570 3.665705 4.807338 3.369937 4.461690 16 H 3.319694 3.521516 3.890182 3.755859 4.238188 6 7 8 9 10 6 C 0.000000 7 C 1.365032 0.000000 8 H 1.074554 2.107998 0.000000 9 H 2.122572 1.073837 2.433998 0.000000 10 H 2.122368 1.071149 3.050644 1.810700 0.000000 11 C 3.174009 2.924108 4.006693 3.696138 2.786916 12 C 2.799214 2.192044 3.472813 2.645259 2.344481 13 H 3.561047 3.664801 4.254569 4.456420 3.691392 14 H 3.888533 3.457216 4.833053 4.239617 2.979822 15 H 3.418063 2.408287 4.101210 2.576818 2.321836 16 H 2.832575 2.493901 3.185038 2.714228 3.028045 11 12 13 14 15 11 C 0.000000 12 C 1.370540 0.000000 13 H 1.069283 2.142659 0.000000 14 H 1.073451 2.109049 1.806008 0.000000 15 H 2.122345 1.073420 3.046829 2.427755 0.000000 16 H 2.127939 1.069560 2.494351 3.051922 1.806481 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 -1.288244 -0.712659 -0.292423 2 6 0 -0.391205 -1.430560 0.443812 3 1 0 -1.813085 -1.205014 -1.090956 4 1 0 -0.067199 -1.106129 1.409107 5 1 0 -0.272038 -2.482649 0.261945 6 6 0 -1.319523 0.680468 -0.247238 7 6 0 -0.435593 1.380677 0.521975 8 1 0 -1.894037 1.203309 -0.989692 9 1 0 -0.372179 2.449778 0.443699 10 1 0 -0.058579 0.967744 1.435598 11 6 0 1.565902 -0.639025 -0.160101 12 6 0 1.478542 0.719676 -0.317203 13 1 0 1.535725 -1.314248 -0.988672 14 1 0 2.036001 -1.028302 0.722943 15 1 0 1.968414 1.373961 0.378618 16 1 0 1.277703 1.150083 -1.275520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5013551 3.6487658 2.3678628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4040817025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.001740 0.004665 0.020922 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724386. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601325055 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0015 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 -0.000354671 0.002614352 -0.002420320 2 6 -0.004857485 -0.002260758 0.001333946 3 1 0.000026011 0.000073200 0.001165584 4 1 0.000334625 0.001228972 0.003930274 5 1 -0.000367386 0.000046949 0.001878848 6 6 0.000648200 0.002489524 0.000015231 7 6 0.001446842 -0.003187903 0.000548747 8 1 -0.000084539 -0.000099366 0.000045585 9 1 0.000264134 0.000357036 0.001358316 10 1 0.002185875 0.001113811 0.002217556 11 6 -0.001934887 -0.000824422 -0.000685655 12 6 0.002302767 -0.000466179 -0.000821941 13 1 0.002605878 0.001036853 -0.002831643 14 1 -0.000722062 -0.001485262 -0.002738144 15 1 -0.000587228 -0.000566629 -0.000431723 16 1 -0.000906072 -0.000070178 -0.002564661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857485 RMS 0.001726219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003421446 RMS 0.000964010 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01724 0.01024 0.01263 0.01518 0.01628 Eigenvalues --- 0.01696 0.01910 0.01991 0.02116 0.02397 Eigenvalues --- 0.02521 0.02648 0.02907 0.03189 0.03715 Eigenvalues --- 0.04002 0.04683 0.05485 0.05799 0.06552 Eigenvalues --- 0.07721 0.08134 0.08883 0.10344 0.11464 Eigenvalues --- 0.14513 0.14864 0.17984 0.22827 0.23243 Eigenvalues --- 0.27145 0.30012 0.32018 0.33656 0.34253 Eigenvalues --- 0.36006 0.36021 0.37044 0.37057 0.58620 Eigenvalues --- 0.59366 0.65686 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A29 1 0.27877 0.27069 0.23717 -0.23432 0.22639 A20 D23 A34 A10 D39 1 0.22242 -0.21412 -0.21076 -0.20407 -0.18862 RFO step: Lambda0=4.506723449D-05 Lambda=-2.90389189D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.03992773 RMS(Int)= 0.00131195 Iteration 2 RMS(Cart)= 0.00123945 RMS(Int)= 0.00052464 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00052463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57870 0.00342 0.00000 0.01429 0.01447 2.59317 R2 2.03137 -0.00024 0.00000 -0.00083 -0.00083 2.03054 R3 2.63468 0.00278 0.00000 0.02116 0.02161 2.65629 R4 2.01947 0.00034 0.00000 0.00865 0.00839 2.02786 R5 2.03017 -0.00001 0.00000 0.00046 0.00046 2.03063 R6 4.54266 0.00250 0.00000 0.10841 0.10900 4.65166 R7 4.36998 0.00208 0.00000 0.10463 0.10462 4.47460 R8 4.18323 0.00207 0.00000 0.15213 0.15174 4.33497 R9 2.57954 0.00332 0.00000 0.01025 0.01055 2.59008 R10 2.03061 -0.00014 0.00000 -0.00033 -0.00033 2.03028 R11 2.02926 0.00012 0.00000 0.00156 0.00156 2.03082 R12 2.02418 -0.00079 0.00000 -0.00935 -0.00901 2.01517 R13 4.71279 0.00190 0.00000 0.07857 0.07875 4.79154 R14 4.43043 0.00217 0.00000 0.08944 0.08891 4.51934 R15 2.58995 0.00246 0.00000 0.00019 -0.00024 2.58971 R16 2.02065 0.00030 0.00000 -0.00378 -0.00417 2.01649 R17 2.02853 0.00044 0.00000 -0.00743 -0.00720 2.02132 R18 2.02847 0.00002 0.00000 0.00021 0.00021 2.02868 R19 2.02117 0.00041 0.00000 0.00904 0.00874 2.02991 A1 2.07235 -0.00011 0.00000 -0.00540 -0.00550 2.06685 A2 2.12110 0.00054 0.00000 0.02215 0.02218 2.14328 A3 2.06098 -0.00038 0.00000 -0.01157 -0.01177 2.04921 A4 2.12579 0.00034 0.00000 -0.00295 -0.00320 2.12259 A5 2.09069 0.00002 0.00000 -0.00367 -0.00303 2.08766 A6 1.75176 -0.00124 0.00000 -0.05516 -0.05446 1.69730 A7 2.00048 -0.00038 0.00000 -0.00537 -0.00636 1.99412 A8 1.85516 -0.00011 0.00000 0.03453 0.03404 1.88920 A9 1.42790 0.00154 0.00000 0.05871 0.05845 1.48635 A10 1.22653 0.00027 0.00000 -0.02615 -0.02667 1.19985 A11 1.58954 -0.00020 0.00000 -0.05118 -0.05116 1.53838 A12 2.11332 0.00078 0.00000 0.02005 0.02027 2.13359 A13 2.06666 -0.00051 0.00000 -0.01244 -0.01257 2.05408 A14 2.07828 -0.00028 0.00000 -0.00903 -0.00917 2.06912 A15 2.10350 0.00008 0.00000 -0.00897 -0.00940 2.09410 A16 2.10693 -0.00011 0.00000 0.00434 0.00441 2.11134 A17 1.56208 -0.00044 0.00000 -0.00415 -0.00508 1.55699 A18 2.00997 -0.00019 0.00000 -0.01630 -0.01746 1.99251 A19 1.56974 0.00100 0.00000 0.03624 0.03665 1.60639 A20 1.91486 0.00010 0.00000 0.02355 0.02386 1.93872 A21 1.19595 0.00024 0.00000 -0.01958 -0.02031 1.17564 A22 1.80597 0.00069 0.00000 -0.00289 -0.00308 1.80289 A23 1.95880 0.00014 0.00000 0.04442 0.04474 2.00354 A24 2.13577 -0.00106 0.00000 -0.04460 -0.04497 2.09081 A25 2.07341 0.00114 0.00000 0.01604 0.01568 2.08909 A26 2.00512 -0.00027 0.00000 0.00681 0.00586 2.01098 A27 1.63182 0.00154 0.00000 0.05703 0.05654 1.68836 A28 1.31820 0.00017 0.00000 -0.00050 -0.00026 1.31794 A29 2.09922 -0.00068 0.00000 0.00980 0.01079 2.11001 A30 2.09540 0.00039 0.00000 0.01477 0.01403 2.10943 A31 2.11019 -0.00140 0.00000 -0.06206 -0.06235 2.04783 A32 2.00558 0.00071 0.00000 0.02496 0.02424 2.02982 A33 1.14990 0.00009 0.00000 -0.02732 -0.02841 1.12148 A34 1.07062 0.00032 0.00000 -0.01545 -0.01627 1.05435 D1 -2.81044 0.00018 0.00000 0.03700 0.03735 -2.77310 D2 -0.07239 0.00002 0.00000 0.00085 0.00091 -0.07148 D3 1.43629 0.00112 0.00000 0.03750 0.03752 1.47381 D4 0.59142 0.00002 0.00000 0.01582 0.01618 0.60760 D5 -2.95371 -0.00013 0.00000 -0.02033 -0.02026 -2.97397 D6 -1.44503 0.00096 0.00000 0.01632 0.01635 -1.42868 D7 0.01888 -0.00016 0.00000 0.00148 0.00173 0.02061 D8 2.92024 -0.00023 0.00000 -0.00656 -0.00659 2.91365 D9 -2.86407 -0.00036 0.00000 -0.02042 -0.02008 -2.88415 D10 0.03729 -0.00043 0.00000 -0.02846 -0.02840 0.00889 D11 -1.78454 0.00106 0.00000 0.01769 0.01772 -1.76683 D12 -2.09994 0.00071 0.00000 0.01012 0.01049 -2.08945 D13 1.74130 0.00113 0.00000 0.05177 0.05168 1.79298 D14 1.42590 0.00078 0.00000 0.04421 0.04445 1.47035 D15 0.19978 -0.00045 0.00000 -0.02888 -0.02872 0.17105 D16 -0.11562 -0.00081 0.00000 -0.03645 -0.03595 -0.15157 D17 1.77032 0.00062 0.00000 0.04051 0.04036 1.81068 D18 -0.45853 0.00092 0.00000 0.05626 0.05701 -0.40152 D19 -2.43695 0.00092 0.00000 0.04787 0.04636 -2.39059 D20 1.85508 0.00018 0.00000 0.02867 0.02877 1.88385 D21 -0.48094 0.00091 0.00000 0.05679 0.05761 -0.42333 D22 2.98678 0.00017 0.00000 0.01755 0.01706 3.00384 D23 -0.54604 -0.00054 0.00000 -0.04854 -0.04866 -0.59469 D24 1.42235 -0.00073 0.00000 -0.02219 -0.02243 1.39992 D25 0.08699 0.00028 0.00000 0.02607 0.02586 0.11285 D26 2.83736 -0.00043 0.00000 -0.04003 -0.03986 2.79750 D27 -1.47744 -0.00062 0.00000 -0.01367 -0.01363 -1.49107 D28 1.74163 -0.00059 0.00000 0.00214 0.00152 1.74316 D29 -1.77137 -0.00121 0.00000 -0.05935 -0.05926 -1.83063 D30 -0.03269 -0.00004 0.00000 -0.01077 -0.01071 -0.04341 D31 -2.06459 0.00040 0.00000 0.01823 0.01865 -2.04595 D32 2.11506 0.00034 0.00000 0.02757 0.02823 2.14329 D33 0.07606 0.00012 0.00000 0.02636 0.02666 0.10272 D34 -2.17112 0.00103 0.00000 0.05672 0.05655 -2.11457 D35 2.01480 0.00104 0.00000 0.05638 0.05598 2.07078 D36 0.08318 0.00009 0.00000 0.02826 0.02843 0.11161 D37 0.12427 -0.00064 0.00000 -0.03122 -0.03220 0.09207 D38 1.43832 0.00042 0.00000 0.00009 -0.00023 1.43809 D39 -2.12201 -0.00024 0.00000 -0.05579 -0.05520 -2.17721 D40 2.35431 -0.00060 0.00000 -0.00617 -0.00746 2.34685 D41 -2.61482 0.00046 0.00000 0.02514 0.02451 -2.59031 D42 0.10803 -0.00021 0.00000 -0.03074 -0.03045 0.07757 D43 -1.19761 -0.00120 0.00000 -0.06592 -0.06666 -1.26427 D44 0.11645 -0.00014 0.00000 -0.03461 -0.03468 0.08176 D45 2.83930 -0.00080 0.00000 -0.09049 -0.08965 2.74965 D46 0.21372 -0.00045 0.00000 -0.02725 -0.02735 0.18637 D47 -1.94800 -0.00065 0.00000 -0.02810 -0.02655 -1.97455 D48 1.58918 -0.00040 0.00000 0.02690 0.02728 1.61647 D49 -0.03785 -0.00001 0.00000 -0.01206 -0.01188 -0.04974 D50 1.97940 0.00035 0.00000 0.02440 0.02318 2.00259 D51 -1.56069 -0.00032 0.00000 -0.02975 -0.03037 -1.59106 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.168759 0.001800 NO RMS Displacement 0.040073 0.001200 NO Predicted change in Energy=-1.652138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622151 0.679861 0.196897 2 6 0 -1.401574 -0.449525 0.189964 3 1 0 -1.079648 1.618549 -0.056376 4 1 0 -1.120593 -1.330281 0.734805 5 1 0 -2.455770 -0.366009 -0.000779 6 6 0 0.782074 0.635707 0.242170 7 6 0 1.476414 -0.545899 0.258940 8 1 0 1.317208 1.542787 0.029738 9 1 0 2.547019 -0.541068 0.165756 10 1 0 1.085289 -1.405235 0.754654 11 6 0 -0.628637 -1.553688 -1.570581 12 6 0 0.738599 -1.469509 -1.610740 13 1 0 -1.216834 -0.939593 -2.215227 14 1 0 -1.094523 -2.464683 -1.258868 15 1 0 1.349456 -2.328089 -1.405407 16 1 0 1.168113 -0.722097 -2.251647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372246 0.000000 3 H 1.074516 2.107426 0.000000 4 H 2.139734 1.073096 3.053398 0.000000 5 H 2.120160 1.074564 2.415630 1.803775 0.000000 6 C 1.405649 2.439010 2.126292 2.779917 3.397954 7 C 2.431113 2.880427 3.364180 2.754296 3.944856 8 H 2.129248 3.374426 2.399599 3.833342 4.228451 9 H 3.396363 3.949728 4.226819 3.794476 5.008621 10 H 2.752103 2.723370 3.806309 2.207244 3.766931 11 C 2.848291 2.217234 3.543912 2.367855 2.685754 12 C 3.120734 2.977119 3.906170 2.996258 3.743485 13 H 2.965573 2.461552 3.350156 2.977346 2.601488 14 H 3.497220 2.500851 4.256641 2.293966 2.800039 15 H 3.937306 3.693559 4.826633 3.417202 4.505828 16 H 3.341542 3.555144 3.917942 3.811424 4.280857 6 7 8 9 10 6 C 0.000000 7 C 1.370613 0.000000 8 H 1.074379 2.107247 0.000000 9 H 2.122656 1.074664 2.423508 0.000000 10 H 2.126035 1.066382 3.044688 1.797287 0.000000 11 C 3.173267 2.965472 3.991928 3.758331 2.892455 12 C 2.804834 2.212042 3.478488 2.699689 2.391529 13 H 3.537796 3.678326 4.198029 4.471520 3.786394 14 H 3.922646 3.548970 4.851471 4.357829 3.150917 15 H 3.438098 2.441797 4.128482 2.663861 2.363749 16 H 2.865620 2.535576 3.218175 2.788905 3.084053 11 12 13 14 15 11 C 0.000000 12 C 1.370414 0.000000 13 H 1.067079 2.114222 0.000000 14 H 1.069638 2.115307 1.804295 0.000000 15 H 2.130688 1.073531 3.028131 2.452176 0.000000 16 H 2.093730 1.074182 2.395121 3.023530 1.824340 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 -1.267290 -0.738840 -0.294581 2 6 0 -0.377676 -1.465042 0.456603 3 1 0 -1.790308 -1.236424 -1.090475 4 1 0 -0.081863 -1.149713 1.438742 5 1 0 -0.271193 -2.519776 0.280862 6 6 0 -1.322996 0.665331 -0.262184 7 6 0 -0.471816 1.413372 0.508860 8 1 0 -1.890882 1.160258 -1.028239 9 1 0 -0.459695 2.483581 0.411868 10 1 0 -0.131573 1.056914 1.454557 11 6 0 1.575783 -0.622216 -0.167711 12 6 0 1.480766 0.740024 -0.283073 13 1 0 1.559521 -1.230958 -1.043967 14 1 0 2.078672 -1.048903 0.674410 15 1 0 1.968257 1.387623 0.420800 16 1 0 1.318440 1.141628 -1.266044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766734 3.6312736 2.3286136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9062478365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001227 0.004274 -0.006845 Ang= 0.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724342. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601906420 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.005346120 -0.002196973 0.000507023 2 6 0.004991128 0.001145661 0.003510744 3 1 -0.000081400 0.000157091 -0.000249643 4 1 0.001539618 0.002071098 -0.000327013 5 1 0.000172173 0.000048363 -0.000135881 6 6 -0.007465326 -0.001609599 -0.001176633 7 6 -0.002479356 0.004628517 0.001781406 8 1 -0.000195094 0.000336681 0.000049564 9 1 -0.000243968 0.000403899 -0.001684598 10 1 -0.002767683 -0.003113148 0.000968001 11 6 -0.000432520 -0.002244576 -0.000711636 12 6 0.001661655 0.002634692 -0.005545865 13 1 -0.001805263 0.002367151 -0.000859192 14 1 -0.001958292 -0.002670447 0.000819800 15 1 -0.000316942 0.000667887 0.000238291 16 1 0.004035150 -0.002626296 0.002815632 ------------------------------------------------------------------- Cartesian Forces: Max 0.007465326 RMS 0.002458908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009353241 RMS 0.001614217 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01670 -0.00128 0.01269 0.01479 0.01641 Eigenvalues --- 0.01720 0.01910 0.01984 0.02251 0.02388 Eigenvalues --- 0.02508 0.02666 0.02872 0.03178 0.03695 Eigenvalues --- 0.04279 0.05404 0.05730 0.06344 0.06509 Eigenvalues --- 0.07777 0.08110 0.08805 0.10278 0.11649 Eigenvalues --- 0.14568 0.14917 0.17946 0.22768 0.23052 Eigenvalues --- 0.27207 0.30704 0.32033 0.33720 0.34255 Eigenvalues --- 0.36006 0.36022 0.37044 0.37057 0.58735 Eigenvalues --- 0.59433 0.65777 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A29 1 0.28167 0.26455 0.23248 -0.23193 0.22638 A20 A34 D23 A10 A33 1 0.22067 -0.20917 -0.20208 -0.19661 -0.18047 RFO step: Lambda0=1.440040002D-04 Lambda=-5.50191691D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04654653 RMS(Int)= 0.00190534 Iteration 2 RMS(Cart)= 0.00225897 RMS(Int)= 0.00068129 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00068129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59317 -0.00383 0.00000 -0.00311 -0.00297 2.59020 R2 2.03054 0.00023 0.00000 0.00006 0.00006 2.03060 R3 2.65629 -0.00935 0.00000 -0.03812 -0.03857 2.61772 R4 2.02786 -0.00138 0.00000 0.00075 0.00138 2.02924 R5 2.03063 -0.00014 0.00000 -0.00069 -0.00069 2.02994 R6 4.65166 0.00153 0.00000 0.09505 0.09450 4.74616 R7 4.47460 0.00009 0.00000 0.09056 0.08961 4.56420 R8 4.33497 0.00117 0.00000 0.15828 0.15858 4.49355 R9 2.59008 -0.00212 0.00000 -0.00012 -0.00072 2.58937 R10 2.03028 0.00018 0.00000 0.00029 0.00029 2.03057 R11 2.03082 -0.00010 0.00000 -0.00004 -0.00004 2.03078 R12 2.01517 0.00284 0.00000 0.02332 0.02293 2.03810 R13 4.79154 -0.00083 0.00000 0.01144 0.01221 4.80375 R14 4.51934 0.00091 0.00000 0.08271 0.08304 4.60237 R15 2.58971 0.00169 0.00000 0.02096 0.02136 2.61106 R16 2.01649 0.00143 0.00000 0.00496 0.00533 2.02182 R17 2.02132 0.00248 0.00000 -0.00229 -0.00165 2.01967 R18 2.02868 -0.00067 0.00000 0.00164 0.00164 2.03032 R19 2.02991 -0.00210 0.00000 -0.00422 -0.00457 2.02534 A1 2.06685 0.00047 0.00000 0.01168 0.01213 2.07898 A2 2.14328 -0.00102 0.00000 -0.03098 -0.03182 2.11147 A3 2.04921 0.00082 0.00000 0.02238 0.02260 2.07181 A4 2.12259 0.00014 0.00000 -0.02005 -0.01897 2.10362 A5 2.08766 -0.00077 0.00000 -0.00066 -0.00113 2.08653 A6 1.69730 0.00096 0.00000 -0.03141 -0.03137 1.66592 A7 1.99412 0.00043 0.00000 0.00453 0.00326 1.99738 A8 1.88920 0.00013 0.00000 0.05277 0.05196 1.94116 A9 1.48635 -0.00084 0.00000 0.02231 0.02222 1.50857 A10 1.19985 0.00043 0.00000 -0.03958 -0.04054 1.15931 A11 1.53838 0.00063 0.00000 -0.07205 -0.07255 1.46584 A12 2.13359 -0.00097 0.00000 -0.02496 -0.02654 2.10705 A13 2.05408 0.00056 0.00000 0.01816 0.01894 2.07302 A14 2.06912 0.00073 0.00000 0.00826 0.00898 2.07809 A15 2.09410 -0.00029 0.00000 -0.00815 -0.00753 2.08656 A16 2.11134 -0.00053 0.00000 -0.01630 -0.01847 2.09287 A17 1.55699 0.00209 0.00000 0.04177 0.04243 1.59942 A18 1.99251 0.00104 0.00000 0.00860 0.00921 2.00172 A19 1.60639 -0.00230 0.00000 -0.05637 -0.05626 1.55013 A20 1.93872 -0.00049 0.00000 0.04681 0.04659 1.98531 A21 1.17564 -0.00055 0.00000 -0.05034 -0.05033 1.12531 A22 1.80289 -0.00187 0.00000 -0.05400 -0.05483 1.74807 A23 2.00354 -0.00020 0.00000 0.05820 0.05788 2.06142 A24 2.09081 0.00142 0.00000 0.00481 0.00589 2.09670 A25 2.08909 -0.00028 0.00000 -0.01658 -0.01684 2.07225 A26 2.01098 -0.00044 0.00000 -0.00767 -0.00930 2.00168 A27 1.68836 -0.00411 0.00000 -0.02138 -0.02166 1.66670 A28 1.31794 0.00096 0.00000 0.01914 0.01893 1.33687 A29 2.11001 0.00073 0.00000 0.01656 0.01633 2.12634 A30 2.10943 -0.00111 0.00000 -0.02425 -0.02415 2.08528 A31 2.04783 0.00350 0.00000 0.04212 0.04183 2.08966 A32 2.02982 -0.00159 0.00000 -0.03155 -0.03142 1.99840 A33 1.12148 -0.00028 0.00000 -0.04198 -0.04310 1.07839 A34 1.05435 0.00023 0.00000 -0.01796 -0.01887 1.03548 D1 -2.77310 -0.00006 0.00000 0.02779 0.02779 -2.74531 D2 -0.07148 -0.00049 0.00000 -0.01386 -0.01332 -0.08480 D3 1.47381 -0.00101 0.00000 -0.00590 -0.00553 1.46827 D4 0.60760 -0.00151 0.00000 0.00928 0.00988 0.61748 D5 -2.97397 -0.00194 0.00000 -0.03237 -0.03123 -3.00520 D6 -1.42868 -0.00246 0.00000 -0.02441 -0.02344 -1.45212 D7 0.02061 0.00006 0.00000 -0.01115 -0.01103 0.00957 D8 2.91365 0.00165 0.00000 -0.00295 -0.00313 2.91052 D9 -2.88415 -0.00133 0.00000 -0.02820 -0.02756 -2.91171 D10 0.00889 0.00026 0.00000 -0.02000 -0.01966 -0.01077 D11 -1.76683 -0.00146 0.00000 -0.02438 -0.02355 -1.79038 D12 -2.08945 -0.00201 0.00000 -0.04448 -0.04267 -2.13213 D13 1.79298 -0.00077 0.00000 0.01602 0.01627 1.80925 D14 1.47035 -0.00132 0.00000 -0.00408 -0.00285 1.46750 D15 0.17105 -0.00001 0.00000 -0.03599 -0.03598 0.13507 D16 -0.15157 -0.00056 0.00000 -0.05608 -0.05510 -0.20667 D17 1.81068 0.00089 0.00000 0.06169 0.06260 1.87328 D18 -0.40152 0.00020 0.00000 0.07885 0.07982 -0.32171 D19 -2.39059 0.00001 0.00000 0.06403 0.06406 -2.32653 D20 1.88385 0.00044 0.00000 0.08557 0.08578 1.96962 D21 -0.42333 0.00027 0.00000 0.08150 0.08269 -0.34064 D22 3.00384 0.00145 0.00000 0.01445 0.01430 3.01814 D23 -0.59469 0.00225 0.00000 -0.02348 -0.02337 -0.61807 D24 1.39992 0.00290 0.00000 0.05548 0.05496 1.45487 D25 0.11285 -0.00013 0.00000 0.00489 0.00504 0.11789 D26 2.79750 0.00067 0.00000 -0.03304 -0.03264 2.76486 D27 -1.49107 0.00132 0.00000 0.04593 0.04569 -1.44538 D28 1.74316 0.00175 0.00000 0.05336 0.05326 1.79642 D29 -1.83063 0.00220 0.00000 0.01382 0.01365 -1.81698 D30 -0.04341 -0.00031 0.00000 -0.02422 -0.02439 -0.06779 D31 -2.04595 0.00059 0.00000 0.04652 0.04582 -2.00012 D32 2.14329 0.00082 0.00000 0.05355 0.05353 2.19682 D33 0.10272 0.00083 0.00000 0.05848 0.05949 0.16221 D34 -2.11457 -0.00060 0.00000 0.01471 0.01530 -2.09927 D35 2.07078 -0.00038 0.00000 0.03510 0.03566 2.10644 D36 0.11161 0.00097 0.00000 0.06209 0.06236 0.17397 D37 0.09207 0.00034 0.00000 -0.04327 -0.04234 0.04973 D38 1.43809 -0.00093 0.00000 -0.03312 -0.03234 1.40576 D39 -2.17721 0.00053 0.00000 -0.07253 -0.07146 -2.24867 D40 2.34685 -0.00058 0.00000 -0.00914 -0.00889 2.33796 D41 -2.59031 -0.00185 0.00000 0.00101 0.00111 -2.58920 D42 0.07757 -0.00039 0.00000 -0.03839 -0.03801 0.03956 D43 -1.26427 0.00097 0.00000 -0.05760 -0.05714 -1.32140 D44 0.08176 -0.00030 0.00000 -0.04745 -0.04714 0.03462 D45 2.74965 0.00117 0.00000 -0.08685 -0.08626 2.66339 D46 0.18637 -0.00025 0.00000 -0.03698 -0.03725 0.14912 D47 -1.97455 0.00140 0.00000 -0.01932 -0.01902 -1.99357 D48 1.61647 -0.00010 0.00000 0.02956 0.02956 1.64602 D49 -0.04974 -0.00049 0.00000 -0.02750 -0.02739 -0.07713 D50 2.00259 -0.00257 0.00000 -0.00429 -0.00338 1.99921 D51 -1.59106 -0.00113 0.00000 -0.04107 -0.03992 -1.63098 Item Value Threshold Converged? Maximum Force 0.009353 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.179341 0.001800 NO RMS Displacement 0.047815 0.001200 NO Predicted change in Energy=-2.330910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624597 0.688023 0.198783 2 6 0 -1.360001 -0.468549 0.215195 3 1 0 -1.113217 1.614991 -0.039193 4 1 0 -1.025690 -1.319576 0.778303 5 1 0 -2.423126 -0.422478 0.068406 6 6 0 0.759971 0.652990 0.223767 7 6 0 1.429601 -0.542083 0.254325 8 1 0 1.304322 1.550686 -0.005240 9 1 0 2.499888 -0.552532 0.158232 10 1 0 1.018298 -1.375203 0.801987 11 6 0 -0.629271 -1.516007 -1.596105 12 6 0 0.751682 -1.475044 -1.616787 13 1 0 -1.195056 -0.891207 -2.255044 14 1 0 -1.112126 -2.429492 -1.322874 15 1 0 1.310439 -2.364480 -1.390896 16 1 0 1.253327 -0.788812 -2.269560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370674 0.000000 3 H 1.074548 2.113470 0.000000 4 H 2.127715 1.073825 3.047564 0.000000 5 H 2.117761 1.074199 2.424606 1.805980 0.000000 6 C 1.385236 2.398376 2.122128 2.717924 3.363461 7 C 2.394990 2.790846 3.347394 2.628212 3.859064 8 H 2.122862 3.350302 2.418632 3.779060 4.218135 9 H 3.361998 3.861223 4.218017 3.660948 4.925550 10 H 2.705524 2.612021 3.767254 2.044882 3.645439 11 C 2.842427 2.216290 3.530061 2.415273 2.680358 12 C 3.141544 2.971262 3.938905 2.986583 3.745287 13 H 2.973324 2.511559 3.346300 3.068123 2.669510 14 H 3.503144 2.504475 4.243310 2.377883 2.771730 15 H 3.948318 3.647648 4.851536 3.354809 4.454261 16 H 3.435164 3.620229 4.043926 3.842537 4.372252 6 7 8 9 10 6 C 0.000000 7 C 1.370233 0.000000 8 H 1.074533 2.112523 0.000000 9 H 2.117756 1.074643 2.424795 0.000000 10 H 2.124769 1.078515 3.048648 1.812821 0.000000 11 C 3.153804 2.934549 3.959071 3.714515 2.912929 12 C 2.813582 2.197966 3.472397 2.656680 2.435472 13 H 3.514425 3.647965 4.155882 4.426196 3.805079 14 H 3.924097 3.536982 4.839131 4.331662 3.188301 15 H 3.466306 2.458065 4.153144 2.664159 2.423376 16 H 2.922135 2.542035 3.256224 2.739328 3.135840 11 12 13 14 15 11 C 0.000000 12 C 1.381716 0.000000 13 H 1.069901 2.130264 0.000000 14 H 1.068764 2.114506 1.800593 0.000000 15 H 2.127086 1.074399 3.032291 2.424391 0.000000 16 H 2.127564 1.071762 2.450566 3.030414 1.805004 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 -1.315621 -0.652416 -0.312072 2 6 0 -0.477523 -1.396533 0.476996 3 1 0 -1.863681 -1.139522 -1.097573 4 1 0 -0.205266 -1.054567 1.457831 5 1 0 -0.439697 -2.462718 0.351612 6 6 0 -1.273528 0.732001 -0.289768 7 6 0 -0.383081 1.392449 0.515497 8 1 0 -1.781430 1.277476 -1.063792 9 1 0 -0.286570 2.459740 0.435298 10 1 0 -0.131455 0.988821 1.483465 11 6 0 1.523570 -0.721913 -0.195653 12 6 0 1.538908 0.658317 -0.257850 13 1 0 1.478786 -1.299609 -1.095069 14 1 0 2.015448 -1.204887 0.621077 15 1 0 2.068503 1.215523 0.492738 16 1 0 1.469013 1.148311 -1.208478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4895276 3.5981284 2.3647067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6603963747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 -0.002665 0.003853 0.032184 Ang= -3.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602371725 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.001426608 0.003591377 0.000099921 2 6 -0.003269502 -0.006081608 -0.003190199 3 1 0.000066312 -0.000255993 -0.000573387 4 1 -0.000444964 0.000729801 -0.002589430 5 1 -0.000294468 -0.000438019 0.000055666 6 6 0.000793968 0.004095191 -0.001611472 7 6 0.003421022 -0.007541135 -0.001286243 8 1 -0.000173296 0.000059074 0.000355735 9 1 -0.000076756 -0.000680049 0.000148334 10 1 0.002684997 0.002276577 -0.005227708 11 6 0.000305342 0.002630880 0.002704755 12 6 0.001601874 0.000442826 0.005682123 13 1 -0.000203129 0.002436464 0.000771292 14 1 -0.002705342 -0.003049842 0.001870408 15 1 -0.000499524 0.000061139 0.000712075 16 1 0.000220074 0.001723316 0.002078129 ------------------------------------------------------------------- Cartesian Forces: Max 0.007541135 RMS 0.002481916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005796002 RMS 0.001480322 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.01942 0.00014 0.01282 0.01538 0.01659 Eigenvalues --- 0.01729 0.01903 0.01980 0.02254 0.02388 Eigenvalues --- 0.02506 0.02657 0.02915 0.03140 0.03677 Eigenvalues --- 0.04313 0.05333 0.05695 0.06365 0.06776 Eigenvalues --- 0.07868 0.08278 0.09059 0.10141 0.12103 Eigenvalues --- 0.14583 0.14940 0.17889 0.22492 0.22881 Eigenvalues --- 0.27399 0.31530 0.32059 0.33791 0.34251 Eigenvalues --- 0.36005 0.36023 0.37043 0.37055 0.58908 Eigenvalues --- 0.59496 0.66111 Eigenvectors required to have negative eigenvalues: D40 D41 A21 D4 A20 1 0.24843 0.24474 -0.24130 0.23948 0.23641 D45 A10 D39 D23 A29 1 -0.22205 -0.21983 -0.21840 -0.21668 0.21267 RFO step: Lambda0=1.608808158D-04 Lambda=-1.54216755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04084538 RMS(Int)= 0.00138056 Iteration 2 RMS(Cart)= 0.00154317 RMS(Int)= 0.00055355 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00055355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59020 0.00459 0.00000 0.00301 0.00266 2.59286 R2 2.03060 -0.00012 0.00000 -0.00019 -0.00019 2.03041 R3 2.61772 0.00482 0.00000 0.02579 0.02563 2.64335 R4 2.02924 -0.00103 0.00000 -0.00256 -0.00283 2.02641 R5 2.02994 0.00027 0.00000 -0.00004 -0.00004 2.02991 R6 4.74616 -0.00277 0.00000 -0.00248 -0.00205 4.74411 R7 4.56420 -0.00219 0.00000 0.00870 0.00798 4.57219 R8 4.49355 -0.00146 0.00000 0.04842 0.04847 4.54202 R9 2.58937 0.00580 0.00000 0.00362 0.00379 2.59315 R10 2.03057 -0.00011 0.00000 -0.00041 -0.00041 2.03017 R11 2.03078 -0.00008 0.00000 0.00055 0.00055 2.03133 R12 2.03810 -0.00322 0.00000 -0.01642 -0.01616 2.02193 R13 4.80375 -0.00354 0.00000 -0.04634 -0.04659 4.75716 R14 4.60237 -0.00405 0.00000 -0.04960 -0.04928 4.55309 R15 2.61106 0.00316 0.00000 -0.00859 -0.00843 2.60264 R16 2.02182 0.00198 0.00000 0.00329 0.00339 2.02521 R17 2.01967 0.00449 0.00000 0.01549 0.01592 2.03559 R18 2.03032 -0.00016 0.00000 0.00012 0.00012 2.03044 R19 2.02534 0.00161 0.00000 0.01434 0.01441 2.03975 A1 2.07898 -0.00057 0.00000 -0.00311 -0.00254 2.07644 A2 2.11147 0.00099 0.00000 0.00950 0.00842 2.11989 A3 2.07181 -0.00056 0.00000 -0.00982 -0.00950 2.06231 A4 2.10362 0.00009 0.00000 -0.01598 -0.01639 2.08723 A5 2.08653 0.00051 0.00000 0.00921 0.00966 2.09619 A6 1.66592 -0.00183 0.00000 -0.03963 -0.03918 1.62675 A7 1.99738 -0.00053 0.00000 0.01227 0.01217 2.00956 A8 1.94116 0.00155 0.00000 0.01988 0.01862 1.95978 A9 1.50857 0.00030 0.00000 0.01409 0.01441 1.52298 A10 1.15931 -0.00081 0.00000 -0.00514 -0.00579 1.15353 A11 1.46584 -0.00010 0.00000 -0.02931 -0.03053 1.43530 A12 2.10705 0.00072 0.00000 0.01716 0.01665 2.12370 A13 2.07302 -0.00067 0.00000 -0.01152 -0.01127 2.06175 A14 2.07809 -0.00015 0.00000 -0.00593 -0.00578 2.07231 A15 2.08656 0.00097 0.00000 0.00173 0.00143 2.08799 A16 2.09287 0.00025 0.00000 0.02988 0.03051 2.12338 A17 1.59942 -0.00221 0.00000 0.01218 0.01231 1.61173 A18 2.00172 -0.00089 0.00000 -0.01523 -0.01608 1.98565 A19 1.55013 0.00072 0.00000 -0.01823 -0.01846 1.53167 A20 1.98531 0.00106 0.00000 -0.03102 -0.03187 1.95345 A21 1.12531 0.00000 0.00000 0.03409 0.03317 1.15848 A22 1.74807 0.00123 0.00000 -0.03678 -0.03729 1.71078 A23 2.06142 -0.00016 0.00000 0.01149 0.01059 2.07201 A24 2.09670 -0.00110 0.00000 -0.01341 -0.01338 2.08332 A25 2.07225 0.00093 0.00000 0.01120 0.01123 2.08348 A26 2.00168 -0.00011 0.00000 0.01224 0.01220 2.01388 A27 1.66670 0.00271 0.00000 0.07423 0.07369 1.74039 A28 1.33687 -0.00093 0.00000 -0.04149 -0.04063 1.29624 A29 2.12634 -0.00094 0.00000 -0.04881 -0.04907 2.07727 A30 2.08528 0.00008 0.00000 0.00373 0.00401 2.08930 A31 2.08966 -0.00148 0.00000 -0.01883 -0.01794 2.07172 A32 1.99840 0.00100 0.00000 0.02127 0.02028 2.01868 A33 1.07839 -0.00052 0.00000 -0.00016 -0.00132 1.07707 A34 1.03548 -0.00014 0.00000 0.03391 0.03259 1.06807 D1 -2.74531 0.00020 0.00000 -0.01932 -0.01905 -2.76436 D2 -0.08480 0.00022 0.00000 -0.00301 -0.00281 -0.08761 D3 1.46827 -0.00043 0.00000 -0.00839 -0.00796 1.46031 D4 0.61748 0.00101 0.00000 -0.00017 0.00035 0.61784 D5 -3.00520 0.00103 0.00000 0.01613 0.01659 -2.98861 D6 -1.45212 0.00038 0.00000 0.01076 0.01144 -1.44068 D7 0.00957 -0.00008 0.00000 -0.01913 -0.01854 -0.00897 D8 2.91052 -0.00056 0.00000 -0.02143 -0.02135 2.88917 D9 -2.91171 0.00073 0.00000 -0.00088 -0.00013 -2.91184 D10 -0.01077 0.00025 0.00000 -0.00318 -0.00293 -0.01370 D11 -1.79038 0.00132 0.00000 0.00789 0.00772 -1.78266 D12 -2.13213 0.00024 0.00000 -0.01822 -0.01749 -2.14961 D13 1.80925 0.00103 0.00000 -0.00734 -0.00759 1.80166 D14 1.46750 -0.00004 0.00000 -0.03345 -0.03279 1.43471 D15 0.13507 0.00014 0.00000 -0.03925 -0.03990 0.09518 D16 -0.20667 -0.00093 0.00000 -0.06536 -0.06511 -0.27178 D17 1.87328 -0.00013 0.00000 0.06480 0.06419 1.93747 D18 -0.32171 0.00016 0.00000 0.09688 0.09708 -0.22462 D19 -2.32653 0.00044 0.00000 0.07581 0.07548 -2.25105 D20 1.96962 -0.00009 0.00000 0.06138 0.06102 2.03065 D21 -0.34064 0.00042 0.00000 0.10369 0.10355 -0.23709 D22 3.01814 -0.00119 0.00000 -0.02145 -0.02212 2.99602 D23 -0.61807 -0.00067 0.00000 0.01136 0.01140 -0.60666 D24 1.45487 -0.00079 0.00000 -0.00743 -0.00790 1.44697 D25 0.11789 -0.00064 0.00000 -0.01840 -0.01858 0.09931 D26 2.76486 -0.00012 0.00000 0.01441 0.01495 2.77981 D27 -1.44538 -0.00024 0.00000 -0.00438 -0.00436 -1.44974 D28 1.79642 -0.00216 0.00000 -0.02575 -0.02701 1.76940 D29 -1.81698 -0.00118 0.00000 0.00937 0.00850 -1.80848 D30 -0.06779 -0.00019 0.00000 -0.03794 -0.03832 -0.10612 D31 -2.00012 0.00077 0.00000 0.05734 0.05698 -1.94314 D32 2.19682 -0.00024 0.00000 0.05608 0.05616 2.25298 D33 0.16221 0.00019 0.00000 0.08789 0.08758 0.24979 D34 -2.09927 0.00020 0.00000 0.08304 0.08319 -2.01608 D35 2.10644 0.00069 0.00000 0.09455 0.09590 2.20234 D36 0.17397 0.00003 0.00000 0.09233 0.09119 0.26515 D37 0.04973 -0.00002 0.00000 -0.03651 -0.03737 0.01236 D38 1.40576 0.00042 0.00000 -0.04288 -0.04338 1.36237 D39 -2.24867 -0.00015 0.00000 -0.02340 -0.02375 -2.27242 D40 2.33796 0.00008 0.00000 -0.06478 -0.06543 2.27253 D41 -2.58920 0.00052 0.00000 -0.07115 -0.07144 -2.66064 D42 0.03956 -0.00005 0.00000 -0.05167 -0.05181 -0.01225 D43 -1.32140 -0.00054 0.00000 -0.03977 -0.03998 -1.36139 D44 0.03462 -0.00010 0.00000 -0.04614 -0.04599 -0.01137 D45 2.66339 -0.00067 0.00000 -0.02665 -0.02637 2.63702 D46 0.14912 -0.00018 0.00000 -0.04438 -0.04478 0.10434 D47 -1.99357 -0.00079 0.00000 0.01371 0.01408 -1.97949 D48 1.64602 -0.00050 0.00000 -0.01044 -0.01050 1.63552 D49 -0.07713 0.00005 0.00000 -0.04043 -0.03960 -0.11672 D50 1.99921 0.00177 0.00000 0.00611 0.00613 2.00535 D51 -1.63098 0.00102 0.00000 0.02047 0.02099 -1.60999 Item Value Threshold Converged? Maximum Force 0.005796 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.161116 0.001800 NO RMS Displacement 0.040376 0.001200 NO Predicted change in Energy=-7.873053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639976 0.674216 0.207047 2 6 0 -1.372466 -0.485948 0.216660 3 1 0 -1.131859 1.598263 -0.035067 4 1 0 -1.017700 -1.331543 0.772536 5 1 0 -2.435277 -0.453358 0.064237 6 6 0 0.758619 0.654707 0.220906 7 6 0 1.462610 -0.522687 0.255183 8 1 0 1.280271 1.561448 -0.023757 9 1 0 2.530062 -0.507543 0.129481 10 1 0 1.103557 -1.376324 0.791096 11 6 0 -0.638770 -1.496272 -1.611420 12 6 0 0.738238 -1.505404 -1.586940 13 1 0 -1.148305 -0.814046 -2.262167 14 1 0 -1.177429 -2.398695 -1.375170 15 1 0 1.260145 -2.406757 -1.323038 16 1 0 1.272723 -0.828829 -2.236286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372084 0.000000 3 H 1.074445 2.113101 0.000000 4 H 2.117905 1.072327 3.041219 0.000000 5 H 2.124835 1.074180 2.432675 1.811745 0.000000 6 C 1.398800 2.417155 2.128316 2.721175 3.384276 7 C 2.419868 2.835575 3.363621 2.659669 3.903177 8 H 2.127863 3.359560 2.412438 3.779438 4.227586 9 H 3.384038 3.903561 4.227429 3.698528 4.966063 10 H 2.754222 2.693220 3.811535 2.121811 3.728745 11 C 2.831580 2.213807 3.507730 2.419498 2.668882 12 C 3.141434 2.957589 3.941868 2.946298 3.728858 13 H 2.927515 2.510475 3.283212 3.081280 2.683011 14 H 3.497863 2.496109 4.215877 2.403532 2.727344 15 H 3.929888 3.604278 4.839498 3.276598 4.404139 16 H 3.447817 3.623746 4.064253 3.814678 4.379800 6 7 8 9 10 6 C 0.000000 7 C 1.372238 0.000000 8 H 1.074318 2.110610 0.000000 9 H 2.120659 1.074935 2.422020 0.000000 10 H 2.137566 1.069962 3.053804 1.796506 0.000000 11 C 3.152274 2.974538 3.943735 3.748309 2.970216 12 C 2.816878 2.209947 3.484670 2.674409 2.409394 13 H 3.458215 3.638519 4.068345 4.398216 3.835291 14 H 3.952089 3.625915 4.852766 4.425598 3.307695 15 H 3.465235 2.466068 4.175546 2.707308 2.357091 16 H 2.915986 2.517379 3.257110 2.698329 3.081138 11 12 13 14 15 11 C 0.000000 12 C 1.377256 0.000000 13 H 1.071695 2.119658 0.000000 14 H 1.077188 2.124287 1.816239 0.000000 15 H 2.125565 1.074462 3.036334 2.438146 0.000000 16 H 2.118902 1.079388 2.421212 3.034674 1.823194 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 -1.282604 -0.722306 -0.292092 2 6 0 -0.404151 -1.422929 0.495348 3 1 0 -1.806872 -1.239642 -1.074357 4 1 0 -0.143386 -1.044163 1.464071 5 1 0 -0.307632 -2.486537 0.380097 6 6 0 -1.303836 0.676327 -0.296061 7 6 0 -0.456186 1.412169 0.493283 8 1 0 -1.832796 1.172615 -1.088563 9 1 0 -0.404923 2.478558 0.368102 10 1 0 -0.162561 1.077561 1.466237 11 6 0 1.547602 -0.665688 -0.224504 12 6 0 1.511979 0.711105 -0.226927 13 1 0 1.475079 -1.194909 -1.153587 14 1 0 2.079202 -1.179111 0.559163 15 1 0 2.004248 1.257881 0.556128 16 1 0 1.422824 1.225671 -1.171571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4187266 3.6147671 2.3471956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0987321299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.003461 -0.001144 -0.021509 Ang= 2.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602724675 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004443195 0.000808237 -0.001380803 2 6 0.002627306 -0.000544963 0.000277831 3 1 0.000211382 0.000042444 -0.000618386 4 1 -0.001124554 -0.001452468 -0.002677090 5 1 0.000079652 -0.000044885 0.000700940 6 6 -0.005774687 -0.001105538 0.000588667 7 6 0.001224831 0.000895858 -0.002609680 8 1 -0.000004312 0.000225546 0.000491727 9 1 -0.000155280 0.000507368 -0.000598636 10 1 -0.002792696 -0.000414212 -0.000460071 11 6 -0.001392752 -0.001893998 0.003030569 12 6 0.003781219 0.003158017 -0.003562602 13 1 -0.000834042 -0.000066337 0.001386549 14 1 0.000228968 0.002888536 0.000691214 15 1 0.000140564 0.000687545 -0.000914284 16 1 -0.000658794 -0.003691150 0.005654055 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774687 RMS 0.002065179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005660035 RMS 0.001002448 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01970 0.00008 0.01284 0.01522 0.01694 Eigenvalues --- 0.01737 0.01939 0.01980 0.02242 0.02392 Eigenvalues --- 0.02506 0.02669 0.02919 0.03283 0.03735 Eigenvalues --- 0.04281 0.05333 0.05710 0.06377 0.06986 Eigenvalues --- 0.07988 0.08280 0.09074 0.10255 0.12180 Eigenvalues --- 0.14590 0.14911 0.17926 0.22524 0.23358 Eigenvalues --- 0.27575 0.31984 0.32132 0.33914 0.34269 Eigenvalues --- 0.36007 0.36025 0.37044 0.37056 0.58959 Eigenvalues --- 0.59554 0.66155 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A20 1 0.25676 0.24833 0.24204 -0.23981 0.23838 D23 D45 A10 A29 A34 1 -0.21962 -0.21780 -0.21731 0.21569 -0.21038 RFO step: Lambda0=4.645474479D-07 Lambda=-1.38039643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07037317 RMS(Int)= 0.00420281 Iteration 2 RMS(Cart)= 0.00456040 RMS(Int)= 0.00137869 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00137868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59286 -0.00008 0.00000 0.00664 0.00697 2.59984 R2 2.03041 0.00008 0.00000 -0.00024 -0.00024 2.03016 R3 2.64335 -0.00566 0.00000 -0.02719 -0.02652 2.61682 R4 2.02641 -0.00037 0.00000 0.01192 0.01149 2.03790 R5 2.02991 -0.00018 0.00000 0.00060 0.00060 2.03051 R6 4.74411 -0.00106 0.00000 -0.00148 -0.00166 4.74245 R7 4.57219 -0.00090 0.00000 0.02212 0.02027 4.59246 R8 4.54202 -0.00159 0.00000 0.02496 0.02645 4.56846 R9 2.59315 -0.00044 0.00000 -0.00498 -0.00463 2.58853 R10 2.03017 0.00008 0.00000 0.00073 0.00073 2.03090 R11 2.03133 -0.00008 0.00000 -0.00160 -0.00160 2.02974 R12 2.02193 0.00097 0.00000 0.01097 0.01022 2.03215 R13 4.75716 -0.00270 0.00000 -0.14137 -0.14023 4.61692 R14 4.55309 -0.00052 0.00000 -0.04082 -0.04172 4.51138 R15 2.60264 0.00139 0.00000 0.00635 0.00570 2.60834 R16 2.02521 -0.00038 0.00000 -0.00338 -0.00301 2.02220 R17 2.03559 -0.00195 0.00000 -0.03132 -0.03085 2.00474 R18 2.03044 -0.00073 0.00000 -0.00099 -0.00099 2.02945 R19 2.03975 -0.00460 0.00000 -0.03504 -0.03493 2.00482 A1 2.07644 0.00050 0.00000 -0.00263 -0.00226 2.07418 A2 2.11989 -0.00057 0.00000 -0.00562 -0.00670 2.11319 A3 2.06231 0.00019 0.00000 0.00411 0.00424 2.06655 A4 2.08723 0.00103 0.00000 0.04386 0.04519 2.13241 A5 2.09619 -0.00046 0.00000 -0.00878 -0.00826 2.08793 A6 1.62675 -0.00033 0.00000 -0.08568 -0.08726 1.53948 A7 2.00956 -0.00053 0.00000 -0.03327 -0.03445 1.97510 A8 1.95978 0.00013 0.00000 0.04560 0.04570 2.00548 A9 1.52298 -0.00005 0.00000 0.03525 0.03665 1.55963 A10 1.15353 -0.00017 0.00000 -0.04058 -0.04220 1.11133 A11 1.43530 -0.00058 0.00000 -0.07807 -0.07962 1.35568 A12 2.12370 0.00010 0.00000 -0.00918 -0.01018 2.11353 A13 2.06175 0.00001 0.00000 0.00663 0.00667 2.06842 A14 2.07231 -0.00001 0.00000 0.00035 0.00096 2.07327 A15 2.08799 -0.00005 0.00000 0.00334 0.00482 2.09281 A16 2.12338 -0.00087 0.00000 -0.03286 -0.03262 2.09077 A17 1.61173 0.00113 0.00000 0.08569 0.08567 1.69740 A18 1.98565 0.00096 0.00000 0.02754 0.02622 2.01187 A19 1.53167 -0.00057 0.00000 -0.08164 -0.08029 1.45138 A20 1.95345 -0.00067 0.00000 -0.00520 -0.00611 1.94734 A21 1.15848 -0.00041 0.00000 -0.00722 -0.01017 1.14831 A22 1.71078 -0.00001 0.00000 -0.03331 -0.03733 1.67345 A23 2.07201 0.00006 0.00000 0.04122 0.04221 2.11422 A24 2.08332 0.00008 0.00000 0.00222 0.00379 2.08711 A25 2.08348 0.00095 0.00000 0.00450 0.00462 2.08810 A26 2.01388 -0.00088 0.00000 -0.01242 -0.01319 2.00069 A27 1.74039 -0.00227 0.00000 0.02278 0.01973 1.76013 A28 1.29624 0.00094 0.00000 0.00678 0.00726 1.30349 A29 2.07727 0.00065 0.00000 -0.05035 -0.04998 2.02729 A30 2.08930 -0.00016 0.00000 -0.00729 -0.00743 2.08187 A31 2.07172 0.00150 0.00000 0.03825 0.03975 2.11147 A32 2.01868 -0.00110 0.00000 -0.02725 -0.02768 1.99100 A33 1.07707 -0.00011 0.00000 -0.03000 -0.03271 1.04436 A34 1.06807 0.00045 0.00000 0.03684 0.03349 1.10156 D1 -2.76436 -0.00020 0.00000 -0.02154 -0.02256 -2.78692 D2 -0.08761 -0.00024 0.00000 -0.02575 -0.02552 -0.11313 D3 1.46031 -0.00051 0.00000 -0.03493 -0.03332 1.42699 D4 0.61784 -0.00082 0.00000 -0.00217 -0.00152 0.61631 D5 -2.98861 -0.00086 0.00000 -0.00638 -0.00447 -2.99308 D6 -1.44068 -0.00113 0.00000 -0.01555 -0.01228 -1.45296 D7 -0.00897 0.00052 0.00000 0.01053 0.00989 0.00092 D8 2.88917 0.00102 0.00000 0.00029 -0.00159 2.88758 D9 -2.91184 -0.00014 0.00000 0.03064 0.03170 -2.88014 D10 -0.01370 0.00036 0.00000 0.02040 0.02022 0.00652 D11 -1.78266 -0.00012 0.00000 0.01543 0.01656 -1.76610 D12 -2.14961 -0.00008 0.00000 -0.00936 -0.00741 -2.15702 D13 1.80166 -0.00007 0.00000 0.01442 0.01427 1.81593 D14 1.43471 -0.00002 0.00000 -0.01037 -0.00970 1.42500 D15 0.09518 0.00018 0.00000 -0.03626 -0.03639 0.05878 D16 -0.27178 0.00022 0.00000 -0.06105 -0.06036 -0.33214 D17 1.93747 0.00061 0.00000 0.10555 0.10462 2.04209 D18 -0.22462 -0.00043 0.00000 0.08572 0.08587 -0.13876 D19 -2.25105 0.00015 0.00000 0.10002 0.09860 -2.15245 D20 2.03065 -0.00031 0.00000 0.09216 0.09079 2.12144 D21 -0.23709 -0.00045 0.00000 0.09051 0.09057 -0.14652 D22 2.99602 0.00052 0.00000 -0.03120 -0.03284 2.96318 D23 -0.60666 0.00087 0.00000 -0.02897 -0.02997 -0.63664 D24 1.44697 0.00053 0.00000 0.01398 0.01079 1.45776 D25 0.09931 0.00002 0.00000 -0.02174 -0.02209 0.07722 D26 2.77981 0.00037 0.00000 -0.01951 -0.01923 2.76058 D27 -1.44974 0.00003 0.00000 0.02344 0.02154 -1.42821 D28 1.76940 0.00068 0.00000 0.03564 0.03399 1.80339 D29 -1.80848 0.00079 0.00000 0.03296 0.03240 -1.77608 D30 -0.10612 0.00023 0.00000 -0.05377 -0.05415 -0.16027 D31 -1.94314 0.00051 0.00000 0.11884 0.11863 -1.82451 D32 2.25298 0.00060 0.00000 0.11939 0.12168 2.37466 D33 0.24979 -0.00010 0.00000 0.12490 0.12622 0.37601 D34 -2.01608 -0.00042 0.00000 0.09068 0.09088 -1.92520 D35 2.20234 -0.00081 0.00000 0.10316 0.10250 2.30483 D36 0.26515 0.00006 0.00000 0.12665 0.12544 0.39059 D37 0.01236 -0.00024 0.00000 -0.11783 -0.11704 -0.10469 D38 1.36237 -0.00040 0.00000 -0.09792 -0.09852 1.26385 D39 -2.27242 -0.00017 0.00000 -0.09714 -0.09565 -2.36807 D40 2.27253 -0.00011 0.00000 -0.09027 -0.09065 2.18188 D41 -2.66064 -0.00028 0.00000 -0.07037 -0.07213 -2.73276 D42 -0.01225 -0.00005 0.00000 -0.06958 -0.06926 -0.08151 D43 -1.36139 -0.00005 0.00000 -0.10648 -0.10493 -1.46632 D44 -0.01137 -0.00021 0.00000 -0.08657 -0.08641 -0.09778 D45 2.63702 0.00002 0.00000 -0.08579 -0.08354 2.55348 D46 0.10434 0.00020 0.00000 -0.03877 -0.03926 0.06508 D47 -1.97949 0.00008 0.00000 -0.03067 -0.02756 -2.00704 D48 1.63552 -0.00047 0.00000 -0.01952 -0.01854 1.61698 D49 -0.11672 -0.00010 0.00000 -0.05606 -0.05550 -0.17222 D50 2.00535 -0.00141 0.00000 -0.03345 -0.03707 1.96827 D51 -1.60999 -0.00096 0.00000 -0.02812 -0.02997 -1.63996 Item Value Threshold Converged? Maximum Force 0.005660 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.262863 0.001800 NO RMS Displacement 0.070895 0.001200 NO Predicted change in Energy=-8.755267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648442 0.651598 0.209402 2 6 0 -1.343716 -0.535107 0.242283 3 1 0 -1.172648 1.552307 -0.051533 4 1 0 -0.987499 -1.394511 0.787716 5 1 0 -2.410216 -0.529743 0.111532 6 6 0 0.736177 0.668765 0.199108 7 6 0 1.458300 -0.495028 0.220243 8 1 0 1.235938 1.583284 -0.063356 9 1 0 2.518028 -0.470990 0.046842 10 1 0 1.106291 -1.331854 0.796635 11 6 0 -0.630432 -1.419696 -1.616003 12 6 0 0.743170 -1.540079 -1.553700 13 1 0 -1.067340 -0.674945 -2.248125 14 1 0 -1.239831 -2.272182 -1.450690 15 1 0 1.175259 -2.475014 -1.249502 16 1 0 1.371406 -0.955576 -2.177553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375774 0.000000 3 H 1.074316 2.114920 0.000000 4 H 2.153130 1.078408 3.069586 0.000000 5 H 2.123439 1.074499 2.427570 1.796990 0.000000 6 C 1.384764 2.403565 2.118273 2.752204 3.368068 7 C 2.398589 2.802389 3.344747 2.667027 3.870200 8 H 2.119746 3.351955 2.408814 3.812513 4.217809 9 H 3.363505 3.867218 4.210048 3.700068 4.929019 10 H 2.712566 2.635269 3.772444 2.094746 3.671317 11 C 2.760921 2.178186 3.402111 2.430225 2.635151 12 C 3.138241 2.930974 3.935697 2.915242 3.706429 13 H 2.823939 2.509595 3.129977 3.120974 2.718893 14 H 3.413815 2.427834 4.072944 2.417527 2.616569 15 H 3.902562 3.511964 4.813222 3.161529 4.300247 16 H 3.515729 3.661187 4.157121 3.814436 4.440936 6 7 8 9 10 6 C 0.000000 7 C 1.369789 0.000000 8 H 1.074706 2.109325 0.000000 9 H 2.120665 1.074090 2.424034 0.000000 10 H 2.120495 1.075369 3.042108 1.815566 0.000000 11 C 3.086084 2.930804 3.861597 3.684820 2.974011 12 C 2.819818 2.179545 3.495617 2.618169 2.387318 13 H 3.323729 3.536109 3.895882 4.261846 3.798258 14 H 3.908402 3.637335 4.787353 4.428137 3.382155 15 H 3.489213 2.482057 4.228522 2.738548 2.344834 16 H 2.947969 2.443170 3.306658 2.549019 3.009596 11 12 13 14 15 11 C 0.000000 12 C 1.380274 0.000000 13 H 1.070103 2.123353 0.000000 14 H 1.060862 2.116336 1.793551 0.000000 15 H 2.123332 1.073937 3.044133 2.431929 0.000000 16 H 2.130283 1.060905 2.455853 3.013361 1.791214 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 -1.307083 -0.652073 -0.280407 2 6 0 -0.462677 -1.376602 0.528783 3 1 0 -1.833865 -1.160235 -1.066810 4 1 0 -0.160535 -1.026820 1.503117 5 1 0 -0.422328 -2.446003 0.432344 6 6 0 -1.259280 0.731617 -0.306658 7 6 0 -0.369162 1.423635 0.471238 8 1 0 -1.755547 1.246943 -1.108625 9 1 0 -0.231976 2.478042 0.319334 10 1 0 -0.131961 1.067239 1.457714 11 6 0 1.452356 -0.741725 -0.292237 12 6 0 1.555531 0.629535 -0.173259 13 1 0 1.290341 -1.177670 -1.255992 14 1 0 1.961526 -1.367867 0.396328 15 1 0 2.076044 1.046043 0.668720 16 1 0 1.550190 1.254001 -1.030891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4701125 3.6900372 2.4016767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5859635124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 -0.003293 -0.002094 0.028222 Ang= -3.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602398443 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 0.002187371 0.001577083 0.001698188 2 6 -0.002308139 -0.008247609 -0.007396779 3 1 -0.000602158 0.000114210 0.001531901 4 1 0.001434518 0.004989260 -0.002988955 5 1 -0.000543850 0.001354860 0.000073090 6 6 -0.002251208 0.008220619 -0.002116868 7 6 0.001121136 -0.012646386 -0.004017139 8 1 -0.000415762 0.000341569 0.000313449 9 1 0.000368525 -0.000125042 0.002671916 10 1 0.002734983 0.001379427 -0.001756841 11 6 -0.002287952 0.007429329 0.005187153 12 6 0.004442410 -0.001081149 0.012169592 13 1 -0.000342481 0.000880706 -0.000661784 14 1 -0.005422977 -0.008728014 0.001584860 15 1 -0.000805064 -0.001331706 -0.000715618 16 1 0.002690649 0.005872842 -0.005576166 ------------------------------------------------------------------- Cartesian Forces: Max 0.012646386 RMS 0.004318296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009465512 RMS 0.002042357 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02299 0.00044 0.01289 0.01510 0.01692 Eigenvalues --- 0.01761 0.01941 0.02006 0.02293 0.02403 Eigenvalues --- 0.02499 0.02670 0.02926 0.03662 0.03779 Eigenvalues --- 0.04327 0.05274 0.05671 0.06317 0.07014 Eigenvalues --- 0.08118 0.08247 0.09012 0.10278 0.12134 Eigenvalues --- 0.14535 0.14838 0.17861 0.22250 0.23765 Eigenvalues --- 0.27922 0.31927 0.32148 0.33944 0.34277 Eigenvalues --- 0.36008 0.36024 0.37044 0.37055 0.59001 Eigenvalues --- 0.59562 0.66396 Eigenvectors required to have negative eigenvalues: D45 D39 D4 D23 A21 1 0.26725 0.25482 -0.22637 0.22530 0.22366 A11 A10 A20 A8 A23 1 0.22074 0.21914 -0.21677 -0.21594 -0.21551 RFO step: Lambda0=1.043006811D-03 Lambda=-2.51372076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03828379 RMS(Int)= 0.00134805 Iteration 2 RMS(Cart)= 0.00127762 RMS(Int)= 0.00043996 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00043995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59984 0.00335 0.00000 -0.01112 -0.01068 2.58915 R2 2.03016 0.00002 0.00000 0.00069 0.00069 2.03085 R3 2.61682 0.00120 0.00000 0.01069 0.01082 2.62764 R4 2.03790 -0.00216 0.00000 -0.01442 -0.01441 2.02348 R5 2.03051 0.00054 0.00000 -0.00058 -0.00058 2.02993 R6 4.74245 -0.00291 0.00000 -0.03854 -0.03839 4.70406 R7 4.59246 -0.00442 0.00000 -0.07489 -0.07482 4.51764 R8 4.56846 -0.00022 0.00000 -0.05090 -0.05039 4.51808 R9 2.58853 0.00878 0.00000 0.00187 0.00157 2.59010 R10 2.03090 0.00002 0.00000 -0.00019 -0.00019 2.03071 R11 2.02974 -0.00007 0.00000 0.00033 0.00033 2.03007 R12 2.03215 -0.00210 0.00000 -0.00738 -0.00742 2.02473 R13 4.61692 -0.00068 0.00000 0.03798 0.03770 4.65463 R14 4.51138 -0.00385 0.00000 -0.02425 -0.02450 4.48688 R15 2.60834 0.00674 0.00000 -0.00510 -0.00523 2.60311 R16 2.02220 0.00244 0.00000 0.00505 0.00519 2.02739 R17 2.00474 0.00947 0.00000 0.03377 0.03308 2.03782 R18 2.02945 0.00063 0.00000 0.00058 0.00058 2.03002 R19 2.00482 0.00733 0.00000 0.02241 0.02234 2.02716 A1 2.07418 -0.00112 0.00000 0.00288 0.00257 2.07675 A2 2.11319 0.00154 0.00000 0.00306 0.00344 2.11663 A3 2.06655 -0.00035 0.00000 -0.00015 -0.00050 2.06604 A4 2.13241 -0.00224 0.00000 -0.04117 -0.04063 2.09178 A5 2.08793 0.00013 0.00000 0.00893 0.00872 2.09666 A6 1.53948 0.00051 0.00000 0.05500 0.05410 1.59358 A7 1.97510 0.00132 0.00000 0.03725 0.03700 2.01210 A8 2.00548 0.00129 0.00000 -0.05510 -0.05506 1.95042 A9 1.55963 0.00008 0.00000 -0.01044 -0.00951 1.55012 A10 1.11133 -0.00036 0.00000 0.05689 0.05717 1.16850 A11 1.35568 0.00132 0.00000 0.06892 0.06940 1.42508 A12 2.11353 -0.00016 0.00000 0.00943 0.00906 2.12259 A13 2.06842 -0.00051 0.00000 -0.00489 -0.00488 2.06354 A14 2.07327 0.00072 0.00000 0.00039 0.00045 2.07372 A15 2.09281 0.00004 0.00000 -0.00556 -0.00524 2.08757 A16 2.09077 0.00057 0.00000 0.02352 0.02330 2.11406 A17 1.69740 -0.00193 0.00000 -0.02538 -0.02609 1.67130 A18 2.01187 -0.00134 0.00000 -0.01533 -0.01525 1.99662 A19 1.45138 0.00101 0.00000 0.05082 0.05112 1.50250 A20 1.94734 0.00258 0.00000 -0.03127 -0.03073 1.91661 A21 1.14831 -0.00076 0.00000 0.03920 0.03857 1.18688 A22 1.67345 0.00031 0.00000 0.00784 0.00753 1.68098 A23 2.11422 0.00006 0.00000 -0.04492 -0.04493 2.06928 A24 2.08711 -0.00071 0.00000 0.00400 0.00374 2.09085 A25 2.08810 -0.00068 0.00000 0.00499 0.00441 2.09252 A26 2.00069 0.00077 0.00000 0.00806 0.00828 2.00898 A27 1.76013 0.00180 0.00000 -0.00358 -0.00452 1.75560 A28 1.30349 -0.00075 0.00000 -0.00937 -0.00901 1.29449 A29 2.02729 0.00031 0.00000 -0.00681 -0.00649 2.02080 A30 2.08187 -0.00057 0.00000 -0.00100 -0.00105 2.08082 A31 2.11147 -0.00140 0.00000 -0.00208 -0.00191 2.10956 A32 1.99100 0.00133 0.00000 0.01321 0.01298 2.00398 A33 1.04436 -0.00092 0.00000 0.04177 0.04138 1.08575 A34 1.10156 -0.00215 0.00000 0.01190 0.01096 1.11252 D1 -2.78692 0.00173 0.00000 -0.00813 -0.00833 -2.79525 D2 -0.11313 0.00010 0.00000 0.01441 0.01407 -0.09906 D3 1.42699 0.00048 0.00000 0.03330 0.03406 1.46105 D4 0.61631 0.00151 0.00000 -0.03350 -0.03372 0.58260 D5 -2.99308 -0.00012 0.00000 -0.01095 -0.01132 -3.00440 D6 -1.45296 0.00027 0.00000 0.00794 0.00867 -1.44429 D7 0.00092 -0.00041 0.00000 -0.00589 -0.00567 -0.00475 D8 2.88758 -0.00008 0.00000 0.01614 0.01604 2.90362 D9 -2.88014 -0.00051 0.00000 -0.03159 -0.03135 -2.91150 D10 0.00652 -0.00018 0.00000 -0.00955 -0.00964 -0.00312 D11 -1.76610 -0.00039 0.00000 -0.00018 -0.00107 -1.76717 D12 -2.15702 -0.00216 0.00000 -0.00054 -0.00195 -2.15897 D13 1.81593 0.00136 0.00000 -0.01610 -0.01675 1.79918 D14 1.42500 -0.00041 0.00000 -0.01645 -0.01763 1.40737 D15 0.05878 -0.00014 0.00000 0.00486 0.00501 0.06379 D16 -0.33214 -0.00192 0.00000 0.00451 0.00413 -0.32801 D17 2.04209 -0.00131 0.00000 -0.04217 -0.04306 1.99903 D18 -0.13876 0.00060 0.00000 -0.00945 -0.00954 -0.14830 D19 -2.15245 -0.00120 0.00000 -0.03447 -0.03532 -2.18777 D20 2.12144 0.00008 0.00000 -0.02696 -0.02686 2.09457 D21 -0.14652 0.00071 0.00000 -0.01039 -0.01054 -0.15706 D22 2.96318 0.00061 0.00000 0.03479 0.03426 2.99744 D23 -0.63664 -0.00153 0.00000 0.03732 0.03733 -0.59931 D24 1.45776 0.00054 0.00000 -0.00909 -0.00953 1.44822 D25 0.07722 0.00046 0.00000 0.01344 0.01317 0.09039 D26 2.76058 -0.00168 0.00000 0.01597 0.01624 2.77683 D27 -1.42821 0.00039 0.00000 -0.03044 -0.03062 -1.45883 D28 1.80339 -0.00079 0.00000 -0.02445 -0.02558 1.77781 D29 -1.77608 -0.00252 0.00000 -0.02015 -0.02079 -1.79687 D30 -0.16027 -0.00063 0.00000 0.01818 0.01806 -0.14220 D31 -1.82451 -0.00065 0.00000 -0.04503 -0.04530 -1.86981 D32 2.37466 -0.00089 0.00000 -0.04507 -0.04514 2.32952 D33 0.37601 0.00004 0.00000 -0.04636 -0.04572 0.33029 D34 -1.92520 -0.00022 0.00000 -0.03318 -0.03286 -1.95806 D35 2.30483 0.00081 0.00000 -0.03220 -0.03214 2.27270 D36 0.39059 -0.00033 0.00000 -0.04381 -0.04368 0.34692 D37 -0.10469 0.00154 0.00000 0.06169 0.06163 -0.04306 D38 1.26385 0.00158 0.00000 0.04894 0.04880 1.31265 D39 -2.36807 0.00046 0.00000 0.07604 0.07617 -2.29191 D40 2.18188 0.00143 0.00000 0.01192 0.01160 2.19349 D41 -2.73276 0.00148 0.00000 -0.00084 -0.00123 -2.73399 D42 -0.08151 0.00036 0.00000 0.02627 0.02614 -0.05537 D43 -1.46632 0.00029 0.00000 0.05161 0.05167 -1.41464 D44 -0.09778 0.00034 0.00000 0.03886 0.03884 -0.05893 D45 2.55348 -0.00078 0.00000 0.06596 0.06621 2.61969 D46 0.06508 -0.00032 0.00000 0.00491 0.00496 0.07004 D47 -2.00704 -0.00014 0.00000 0.03290 0.03283 -1.97422 D48 1.61698 0.00132 0.00000 -0.00411 -0.00441 1.61258 D49 -0.17222 0.00016 0.00000 0.01855 0.01871 -0.15351 D50 1.96827 0.00185 0.00000 0.00412 0.00350 1.97177 D51 -1.63996 0.00033 0.00000 0.02644 0.02627 -1.61369 Item Value Threshold Converged? Maximum Force 0.009466 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.152563 0.001800 NO RMS Displacement 0.037893 0.001200 NO Predicted change in Energy=-7.683292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646192 0.668906 0.209196 2 6 0 -1.357976 -0.501753 0.221580 3 1 0 -1.156113 1.586074 -0.022583 4 1 0 -0.973175 -1.353975 0.743326 5 1 0 -2.424243 -0.485879 0.092294 6 6 0 0.744294 0.668333 0.211850 7 6 0 1.462273 -0.499008 0.232464 8 1 0 1.253454 1.585525 -0.021145 9 1 0 2.527899 -0.469130 0.099811 10 1 0 1.106309 -1.358887 0.763389 11 6 0 -0.637425 -1.473544 -1.620590 12 6 0 0.737628 -1.541970 -1.575009 13 1 0 -1.114444 -0.742277 -2.244056 14 1 0 -1.226419 -2.352915 -1.414035 15 1 0 1.207443 -2.461723 -1.279503 16 1 0 1.341131 -0.906548 -2.193687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370121 0.000000 3 H 1.074680 2.111725 0.000000 4 H 2.117607 1.070782 3.043676 0.000000 5 H 2.123361 1.074194 2.431941 1.811913 0.000000 6 C 1.390488 2.405979 2.123382 2.705900 3.374333 7 C 2.410434 2.820272 3.356868 2.631227 3.889065 8 H 2.121768 3.351896 2.409568 3.766026 4.222445 9 H 3.373713 3.887919 4.220282 3.668048 4.952176 10 H 2.736848 2.664759 3.795932 2.079587 3.698285 11 C 2.817497 2.203897 3.490549 2.390633 2.664990 12 C 3.160113 2.949803 3.972523 2.887363 3.727285 13 H 2.868648 2.489281 3.218369 3.052636 2.690695 14 H 3.478929 2.473731 4.178124 2.390862 2.681349 15 H 3.931034 3.560352 4.852927 3.173963 4.356022 16 H 3.493616 3.644523 4.142835 3.765933 4.425009 6 7 8 9 10 6 C 0.000000 7 C 1.370623 0.000000 8 H 1.074603 2.110261 0.000000 9 H 2.118401 1.074266 2.420836 0.000000 10 H 2.131871 1.071440 3.050690 1.803586 0.000000 11 C 3.139207 2.965175 3.935931 3.740040 2.955861 12 C 2.842244 2.209035 3.530126 2.676018 2.374353 13 H 3.387654 3.582151 3.995865 4.339929 3.789021 14 H 3.956659 3.657458 4.858109 4.464894 3.342288 15 H 3.497984 2.490629 4.238608 2.759808 2.323765 16 H 2.936507 2.463123 3.307273 2.619138 3.000675 11 12 13 14 15 11 C 0.000000 12 C 1.377509 0.000000 13 H 1.072851 2.125396 0.000000 14 H 1.078366 2.130968 1.815387 0.000000 15 H 2.120466 1.074242 3.045984 2.440004 0.000000 16 H 2.136494 1.072725 2.461579 3.048302 1.808915 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 -1.297451 -0.701551 -0.277483 2 6 0 -0.419997 -1.401940 0.507859 3 1 0 -1.839678 -1.222745 -1.045131 4 1 0 -0.116550 -1.003262 1.454193 5 1 0 -0.347467 -2.469676 0.415282 6 6 0 -1.298729 0.688821 -0.295436 7 6 0 -0.429141 1.418102 0.473051 8 1 0 -1.840160 1.186586 -1.078925 9 1 0 -0.364965 2.481859 0.337590 10 1 0 -0.125918 1.076269 1.442169 11 6 0 1.519981 -0.692586 -0.260559 12 6 0 1.541955 0.683478 -0.201444 13 1 0 1.374557 -1.183445 -1.203384 14 1 0 2.050093 -1.270830 0.479365 15 1 0 2.044458 1.165300 0.616684 16 1 0 1.465924 1.273995 -1.093772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4622521 3.6173598 2.3525398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5751619986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.002732 -0.001028 -0.019040 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724328. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602924413 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.002166748 0.001413736 -0.000970203 2 6 0.000734122 -0.001397372 -0.000414540 3 1 0.000102999 -0.000042661 0.000092999 4 1 -0.001734375 -0.001086910 -0.000288257 5 1 0.000137038 -0.000350094 0.000371353 6 6 0.001892993 0.000606328 -0.000630215 7 6 0.000794720 -0.001820289 0.000451400 8 1 0.000082881 -0.000074963 0.000028049 9 1 0.000160479 -0.000313671 -0.000206493 10 1 -0.000384123 0.000832751 0.000170462 11 6 -0.002084842 0.000656122 0.000532790 12 6 0.001968795 0.000486015 0.000581669 13 1 0.000558425 -0.001689877 0.000065986 14 1 0.002037141 0.003037967 0.000425682 15 1 0.000181339 -0.000053932 -0.000644508 16 1 -0.002280846 -0.000203150 0.000433824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037967 RMS 0.001085367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761324 RMS 0.000584787 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.02303 0.00377 0.01270 0.01525 0.01699 Eigenvalues --- 0.01707 0.01951 0.02013 0.02303 0.02413 Eigenvalues --- 0.02517 0.02679 0.02937 0.03661 0.04184 Eigenvalues --- 0.04449 0.05294 0.05726 0.06590 0.07069 Eigenvalues --- 0.08181 0.08336 0.09135 0.10381 0.12251 Eigenvalues --- 0.14639 0.14958 0.18025 0.22806 0.24134 Eigenvalues --- 0.28378 0.32185 0.32325 0.34071 0.34327 Eigenvalues --- 0.36010 0.36031 0.37050 0.37058 0.59036 Eigenvalues --- 0.59621 0.66393 Eigenvectors required to have negative eigenvalues: D45 D39 D23 D4 A11 1 -0.27583 -0.24103 -0.23332 0.21811 -0.21525 A21 A8 A10 A23 A20 1 -0.20413 0.20394 -0.20225 0.19991 0.19445 RFO step: Lambda0=9.189767776D-06 Lambda=-7.87254715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03539551 RMS(Int)= 0.00111469 Iteration 2 RMS(Cart)= 0.00125273 RMS(Int)= 0.00045523 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00045523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58915 0.00116 0.00000 0.00832 0.00839 2.59754 R2 2.03085 -0.00011 0.00000 -0.00079 -0.00079 2.03006 R3 2.62764 0.00235 0.00000 -0.00170 -0.00172 2.62592 R4 2.02348 -0.00037 0.00000 0.00458 0.00455 2.02803 R5 2.02993 -0.00019 0.00000 0.00005 0.00005 2.02998 R6 4.70406 -0.00046 0.00000 -0.00467 -0.00446 4.69959 R7 4.51764 0.00024 0.00000 0.00973 0.00883 4.52647 R8 4.51808 -0.00128 0.00000 -0.06439 -0.06388 4.45420 R9 2.59010 0.00082 0.00000 0.00430 0.00421 2.59431 R10 2.03071 -0.00003 0.00000 -0.00031 -0.00031 2.03040 R11 2.03007 0.00018 0.00000 0.00034 0.00034 2.03041 R12 2.02473 -0.00070 0.00000 0.00281 0.00267 2.02740 R13 4.65463 -0.00050 0.00000 0.03422 0.03421 4.68884 R14 4.48688 0.00019 0.00000 0.02590 0.02587 4.51275 R15 2.60311 0.00009 0.00000 0.00477 0.00479 2.60790 R16 2.02739 -0.00144 0.00000 -0.00631 -0.00625 2.02114 R17 2.03782 -0.00276 0.00000 -0.02009 -0.01955 2.01827 R18 2.03002 -0.00005 0.00000 -0.00107 -0.00107 2.02896 R19 2.02716 -0.00153 0.00000 -0.00903 -0.00893 2.01823 A1 2.07675 0.00033 0.00000 -0.00084 -0.00065 2.07610 A2 2.11663 -0.00054 0.00000 -0.00256 -0.00304 2.11360 A3 2.06604 0.00017 0.00000 0.00103 0.00118 2.06722 A4 2.09178 0.00082 0.00000 0.02003 0.01989 2.11167 A5 2.09666 0.00004 0.00000 -0.00654 -0.00641 2.09025 A6 1.59358 -0.00076 0.00000 0.02542 0.02499 1.61857 A7 2.01210 -0.00076 0.00000 -0.02001 -0.01999 1.99211 A8 1.95042 0.00037 0.00000 0.01494 0.01359 1.96401 A9 1.55012 0.00014 0.00000 -0.02903 -0.02860 1.52152 A10 1.16850 -0.00059 0.00000 -0.02255 -0.02301 1.14549 A11 1.42508 -0.00083 0.00000 0.00682 0.00527 1.43035 A12 2.12259 -0.00007 0.00000 -0.00607 -0.00669 2.11590 A13 2.06354 0.00011 0.00000 0.00435 0.00455 2.06809 A14 2.07372 -0.00006 0.00000 -0.00014 0.00018 2.07390 A15 2.08757 0.00002 0.00000 0.00304 0.00320 2.09077 A16 2.11406 0.00026 0.00000 -0.01030 -0.00994 2.10413 A17 1.67130 -0.00093 0.00000 -0.04191 -0.04170 1.62960 A18 1.99662 -0.00013 0.00000 0.00427 0.00383 2.00045 A19 1.50250 0.00021 0.00000 0.00856 0.00869 1.51119 A20 1.91661 0.00041 0.00000 0.04428 0.04354 1.96014 A21 1.18688 -0.00047 0.00000 -0.03851 -0.03934 1.14754 A22 1.68098 0.00039 0.00000 0.03816 0.03753 1.71851 A23 2.06928 0.00051 0.00000 0.01205 0.01129 2.08058 A24 2.09085 -0.00016 0.00000 -0.00185 -0.00205 2.08879 A25 2.09252 -0.00012 0.00000 -0.00888 -0.00875 2.08377 A26 2.00898 0.00003 0.00000 -0.00052 -0.00060 2.00837 A27 1.75560 0.00032 0.00000 -0.03308 -0.03345 1.72215 A28 1.29449 0.00008 0.00000 0.01254 0.01277 1.30725 A29 2.02080 0.00042 0.00000 0.05890 0.05885 2.07966 A30 2.08082 0.00026 0.00000 0.00578 0.00571 2.08653 A31 2.10956 -0.00071 0.00000 -0.02136 -0.02099 2.08857 A32 2.00398 0.00017 0.00000 0.00220 0.00155 2.00553 A33 1.08575 -0.00032 0.00000 -0.01609 -0.01716 1.06859 A34 1.11252 -0.00019 0.00000 -0.04204 -0.04324 1.06928 D1 -2.79525 0.00008 0.00000 0.02489 0.02479 -2.77046 D2 -0.09906 0.00015 0.00000 0.00330 0.00336 -0.09570 D3 1.46105 -0.00012 0.00000 -0.01563 -0.01543 1.44562 D4 0.58260 0.00021 0.00000 0.03631 0.03655 0.61915 D5 -3.00440 0.00029 0.00000 0.01473 0.01513 -2.98927 D6 -1.44429 0.00001 0.00000 -0.00420 -0.00366 -1.44795 D7 -0.00475 -0.00003 0.00000 0.00284 0.00275 -0.00200 D8 2.90362 -0.00017 0.00000 -0.00623 -0.00663 2.89699 D9 -2.91150 0.00008 0.00000 0.01444 0.01469 -2.89680 D10 -0.00312 -0.00005 0.00000 0.00537 0.00531 0.00219 D11 -1.76717 0.00036 0.00000 -0.01437 -0.01470 -1.78187 D12 -2.15897 0.00084 0.00000 0.00759 0.00848 -2.15050 D13 1.79918 0.00011 0.00000 0.00352 0.00297 1.80214 D14 1.40737 0.00059 0.00000 0.02548 0.02614 1.43352 D15 0.06379 0.00011 0.00000 0.04007 0.03975 0.10354 D16 -0.32801 0.00059 0.00000 0.06203 0.06293 -0.26508 D17 1.99903 0.00030 0.00000 -0.05526 -0.05503 1.94400 D18 -0.14830 -0.00035 0.00000 -0.09433 -0.09464 -0.24294 D19 -2.18777 0.00035 0.00000 -0.06249 -0.06253 -2.25030 D20 2.09457 0.00002 0.00000 -0.06496 -0.06449 2.03009 D21 -0.15706 -0.00038 0.00000 -0.09977 -0.10009 -0.25715 D22 2.99744 -0.00041 0.00000 -0.00857 -0.00903 2.98841 D23 -0.59931 -0.00006 0.00000 -0.01499 -0.01528 -0.61459 D24 1.44822 -0.00012 0.00000 0.00502 0.00445 1.45268 D25 0.09039 -0.00030 0.00000 -0.00003 -0.00018 0.09021 D26 2.77683 0.00006 0.00000 -0.00644 -0.00643 2.77039 D27 -1.45883 -0.00001 0.00000 0.01357 0.01330 -1.44552 D28 1.77781 -0.00045 0.00000 0.00760 0.00691 1.78472 D29 -1.79687 -0.00008 0.00000 0.00144 0.00104 -1.79583 D30 -0.14220 0.00031 0.00000 0.03465 0.03461 -0.10760 D31 -1.86981 -0.00047 0.00000 -0.06143 -0.06080 -1.93061 D32 2.32952 -0.00053 0.00000 -0.06605 -0.06568 2.26384 D33 0.33029 -0.00050 0.00000 -0.07769 -0.07794 0.25235 D34 -1.95806 -0.00015 0.00000 -0.06422 -0.06393 -2.02199 D35 2.27270 -0.00036 0.00000 -0.07837 -0.07791 2.19478 D36 0.34692 -0.00053 0.00000 -0.07871 -0.07943 0.26748 D37 -0.04306 -0.00032 0.00000 0.03559 0.03570 -0.00735 D38 1.31265 -0.00004 0.00000 0.03279 0.03261 1.34526 D39 -2.29191 -0.00068 0.00000 0.00065 0.00085 -2.29106 D40 2.19349 0.00056 0.00000 0.08120 0.08104 2.27452 D41 -2.73399 0.00084 0.00000 0.07840 0.07795 -2.65604 D42 -0.05537 0.00020 0.00000 0.04626 0.04619 -0.00918 D43 -1.41464 -0.00003 0.00000 0.05389 0.05431 -1.36033 D44 -0.05893 0.00025 0.00000 0.05109 0.05122 -0.00772 D45 2.61969 -0.00039 0.00000 0.01895 0.01946 2.63915 D46 0.07004 0.00016 0.00000 0.04435 0.04426 0.11430 D47 -1.97422 -0.00074 0.00000 -0.02100 -0.02059 -1.99481 D48 1.61258 -0.00013 0.00000 0.00719 0.00711 1.61968 D49 -0.15351 0.00028 0.00000 0.03381 0.03440 -0.11911 D50 1.97177 0.00052 0.00000 0.02332 0.02262 1.99439 D51 -1.61369 -0.00006 0.00000 -0.00625 -0.00633 -1.62001 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.121580 0.001800 NO RMS Displacement 0.035575 0.001200 NO Predicted change in Energy=-4.362641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636515 0.671691 0.202058 2 6 0 -1.359473 -0.497320 0.214789 3 1 0 -1.136252 1.589500 -0.046799 4 1 0 -1.016937 -1.352895 0.764691 5 1 0 -2.422774 -0.468382 0.064785 6 6 0 0.752937 0.656493 0.212799 7 6 0 1.451711 -0.524930 0.238823 8 1 0 1.277308 1.563354 -0.026072 9 1 0 2.517697 -0.517743 0.104431 10 1 0 1.075641 -1.369188 0.783635 11 6 0 -0.634318 -1.477687 -1.596562 12 6 0 0.745425 -1.499583 -1.577870 13 1 0 -1.144424 -0.796738 -2.244655 14 1 0 -1.175932 -2.366557 -1.357322 15 1 0 1.257118 -2.406577 -1.316500 16 1 0 1.293232 -0.842211 -2.216928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374560 0.000000 3 H 1.074263 2.114964 0.000000 4 H 2.135468 1.073188 3.054576 0.000000 5 H 2.123518 1.074219 2.429499 1.802390 0.000000 6 C 1.389576 2.406982 2.122953 2.733985 3.372297 7 C 2.407061 2.811422 3.354094 2.656366 3.878804 8 H 2.123635 3.355146 2.413791 3.793860 4.222181 9 H 3.372438 3.878794 4.220745 3.691484 4.940876 10 H 2.726700 2.648305 3.786281 2.092726 3.683354 11 C 2.802653 2.183565 3.472943 2.395304 2.641466 12 C 3.129270 2.940875 3.927762 2.935136 3.714723 13 H 2.898389 2.486918 3.244190 3.062961 2.659983 14 H 3.457396 2.449340 4.167665 2.357060 2.679566 15 H 3.920153 3.582828 4.827939 3.257749 4.382483 16 H 3.444897 3.615113 4.065104 3.806275 4.376604 6 7 8 9 10 6 C 0.000000 7 C 1.372852 0.000000 8 H 1.074441 2.112230 0.000000 9 H 2.122487 1.074448 2.426223 0.000000 10 H 2.129171 1.072856 3.048950 1.807153 0.000000 11 C 3.122977 2.937329 3.920292 3.708108 2.932757 12 C 2.802715 2.179257 3.474559 2.633457 2.388043 13 H 3.427964 3.602979 4.044371 4.359721 3.798279 14 H 3.914670 3.583821 4.820251 4.381521 3.263131 15 H 3.460542 2.448977 4.174442 2.678768 2.349399 16 H 2.905444 2.481228 3.253744 2.644484 3.054247 11 12 13 14 15 11 C 0.000000 12 C 1.380043 0.000000 13 H 1.069544 2.123704 0.000000 14 H 1.068022 2.119409 1.803519 0.000000 15 H 2.125748 1.073677 3.036520 2.433722 0.000000 16 H 2.122295 1.068001 2.438238 3.026438 1.805357 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 -1.298607 -0.681727 -0.290202 2 6 0 -0.431820 -1.401846 0.496897 3 1 0 -1.832249 -1.187512 -1.073432 4 1 0 -0.144189 -1.048373 1.468523 5 1 0 -0.365052 -2.467552 0.379597 6 6 0 -1.281303 0.707741 -0.291508 7 6 0 -0.400688 1.409402 0.493929 8 1 0 -1.803740 1.226111 -1.074307 9 1 0 -0.308006 2.472990 0.372976 10 1 0 -0.124920 1.044261 1.464312 11 6 0 1.503423 -0.704769 -0.235823 12 6 0 1.520471 0.675138 -0.226600 13 1 0 1.410421 -1.227042 -1.164534 14 1 0 2.011887 -1.240412 0.535684 15 1 0 2.037852 1.193062 0.558800 16 1 0 1.449138 1.210831 -1.147779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4621747 3.6711380 2.3824686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1874474625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001416 0.000587 0.004892 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724388. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603463331 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.004524746 0.001903535 -0.000003278 2 6 -0.000493941 -0.005788847 -0.005657950 3 1 -0.000157931 0.000136552 0.000493398 4 1 0.000359511 0.001420658 -0.000568560 5 1 -0.000384408 0.000492341 0.000513594 6 6 -0.004353795 0.004327337 0.000000095 7 6 0.000329638 -0.006916576 -0.005584335 8 1 -0.000184914 0.000251909 0.000335433 9 1 0.000090006 0.000130889 0.001070312 10 1 0.000676110 0.000875645 -0.000363360 11 6 -0.004044541 0.004475952 0.005803008 12 6 0.005543912 0.001127124 0.007056312 13 1 -0.000694096 0.000753892 -0.000795873 14 1 -0.002364330 -0.004048106 0.000089150 15 1 -0.000280365 -0.000806656 -0.001063665 16 1 0.001434400 0.001664350 -0.001324282 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056312 RMS 0.002875186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005700154 RMS 0.001219485 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05107 0.00299 0.01377 0.01490 0.01614 Eigenvalues --- 0.01700 0.01951 0.02051 0.02216 0.02446 Eigenvalues --- 0.02518 0.02619 0.02882 0.03043 0.04091 Eigenvalues --- 0.04642 0.04909 0.05578 0.06596 0.06972 Eigenvalues --- 0.08115 0.08403 0.09091 0.10395 0.12241 Eigenvalues --- 0.14604 0.14917 0.17918 0.22568 0.23991 Eigenvalues --- 0.28466 0.32117 0.32314 0.34063 0.34379 Eigenvalues --- 0.36008 0.36029 0.37049 0.37058 0.59016 Eigenvalues --- 0.59560 0.65939 Eigenvectors required to have negative eigenvalues: R13 R8 R7 A20 D23 1 0.27827 0.23496 0.21918 -0.21163 0.21040 A21 R6 D39 D40 D41 1 0.20781 0.20450 0.20353 -0.20074 -0.19987 RFO step: Lambda0=1.047193284D-03 Lambda=-4.89963088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01479847 RMS(Int)= 0.00025231 Iteration 2 RMS(Cart)= 0.00021527 RMS(Int)= 0.00013312 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59754 0.00311 0.00000 -0.00699 -0.00697 2.59057 R2 2.03006 0.00008 0.00000 0.00035 0.00035 2.03041 R3 2.62592 -0.00245 0.00000 0.00696 0.00695 2.63286 R4 2.02803 -0.00047 0.00000 -0.00159 -0.00162 2.02641 R5 2.02998 0.00032 0.00000 0.00002 0.00002 2.03000 R6 4.69959 -0.00230 0.00000 -0.00354 -0.00359 4.69601 R7 4.52647 -0.00265 0.00000 -0.00217 -0.00213 4.52434 R8 4.45420 -0.00035 0.00000 0.03536 0.03543 4.48963 R9 2.59431 0.00462 0.00000 -0.00579 -0.00583 2.58849 R10 2.03040 0.00005 0.00000 0.00002 0.00002 2.03042 R11 2.03041 -0.00004 0.00000 0.00014 0.00014 2.03055 R12 2.02740 -0.00048 0.00000 -0.00232 -0.00228 2.02512 R13 4.68884 -0.00211 0.00000 0.01111 0.01101 4.69985 R14 4.51275 -0.00272 0.00000 -0.01135 -0.01129 4.50146 R15 2.60790 0.00570 0.00000 -0.00495 -0.00494 2.60296 R16 2.02114 0.00180 0.00000 0.00162 0.00169 2.02283 R17 2.01827 0.00435 0.00000 0.00550 0.00543 2.02370 R18 2.02896 0.00029 0.00000 0.00030 0.00030 2.02925 R19 2.01823 0.00277 0.00000 0.00484 0.00481 2.02304 A1 2.07610 -0.00043 0.00000 0.00172 0.00163 2.07773 A2 2.11360 0.00088 0.00000 0.00659 0.00634 2.11994 A3 2.06722 -0.00037 0.00000 -0.00144 -0.00155 2.06567 A4 2.11167 -0.00073 0.00000 -0.00145 -0.00179 2.10988 A5 2.09025 0.00005 0.00000 0.00450 0.00448 2.09473 A6 1.61857 -0.00031 0.00000 -0.00636 -0.00639 1.61218 A7 1.99211 0.00021 0.00000 0.00700 0.00705 1.99916 A8 1.96401 0.00149 0.00000 -0.02503 -0.02517 1.93884 A9 1.52152 -0.00002 0.00000 0.01097 0.01108 1.53260 A10 1.14549 -0.00104 0.00000 0.02903 0.02911 1.17460 A11 1.43035 -0.00018 0.00000 0.02476 0.02474 1.45509 A12 2.11590 -0.00008 0.00000 0.00335 0.00316 2.11906 A13 2.06809 -0.00023 0.00000 -0.00200 -0.00196 2.06613 A14 2.07390 0.00034 0.00000 0.00222 0.00224 2.07614 A15 2.09077 0.00011 0.00000 0.00261 0.00261 2.09338 A16 2.10413 -0.00032 0.00000 0.01070 0.01025 2.11437 A17 1.62960 -0.00057 0.00000 -0.01214 -0.01218 1.61742 A18 2.00045 -0.00033 0.00000 -0.00364 -0.00347 1.99698 A19 1.51119 0.00012 0.00000 0.02851 0.02848 1.53966 A20 1.96014 0.00175 0.00000 -0.03646 -0.03635 1.92380 A21 1.14754 -0.00112 0.00000 0.03891 0.03889 1.18643 A22 1.71851 -0.00009 0.00000 -0.00476 -0.00481 1.71370 A23 2.08058 0.00071 0.00000 -0.03015 -0.03024 2.05033 A24 2.08879 -0.00047 0.00000 0.00130 0.00082 2.08961 A25 2.08377 -0.00006 0.00000 0.00642 0.00639 2.09016 A26 2.00837 0.00000 0.00000 0.00306 0.00323 2.01161 A27 1.72215 0.00006 0.00000 0.00120 0.00119 1.72334 A28 1.30725 0.00018 0.00000 0.00589 0.00598 1.31323 A29 2.07966 0.00068 0.00000 -0.02853 -0.02860 2.05106 A30 2.08653 -0.00033 0.00000 0.00333 0.00330 2.08984 A31 2.08857 -0.00030 0.00000 0.00188 0.00159 2.09015 A32 2.00553 0.00017 0.00000 0.00661 0.00657 2.01210 A33 1.06859 -0.00114 0.00000 0.02980 0.02982 1.09841 A34 1.06928 -0.00132 0.00000 0.02919 0.02907 1.09835 D1 -2.77046 0.00110 0.00000 -0.01443 -0.01442 -2.78488 D2 -0.09570 -0.00003 0.00000 0.01218 0.01215 -0.08355 D3 1.44562 -0.00023 0.00000 0.02133 0.02141 1.46703 D4 0.61915 0.00076 0.00000 -0.04609 -0.04620 0.57294 D5 -2.98927 -0.00036 0.00000 -0.01948 -0.01963 -3.00890 D6 -1.44795 -0.00057 0.00000 -0.01033 -0.01038 -1.45833 D7 -0.00200 0.00013 0.00000 0.00741 0.00750 0.00550 D8 2.89699 0.00032 0.00000 0.02452 0.02461 2.92160 D9 -2.89680 -0.00019 0.00000 -0.02452 -0.02450 -2.92130 D10 0.00219 0.00000 0.00000 -0.00741 -0.00739 -0.00520 D11 -1.78187 -0.00018 0.00000 0.02083 0.02070 -1.76117 D12 -2.15050 -0.00110 0.00000 0.02045 0.02027 -2.13023 D13 1.80214 0.00091 0.00000 -0.00391 -0.00403 1.79812 D14 1.43352 -0.00001 0.00000 -0.00429 -0.00445 1.42906 D15 0.10354 0.00009 0.00000 -0.00771 -0.00769 0.09585 D16 -0.26508 -0.00083 0.00000 -0.00809 -0.00812 -0.27320 D17 1.94400 -0.00036 0.00000 0.00558 0.00559 1.94959 D18 -0.24294 0.00011 0.00000 0.01950 0.01932 -0.22362 D19 -2.25030 -0.00031 0.00000 0.01057 0.01052 -2.23978 D20 2.03009 -0.00003 0.00000 -0.00141 -0.00131 2.02877 D21 -0.25715 0.00020 0.00000 0.02162 0.02132 -0.23583 D22 2.98841 0.00043 0.00000 0.02134 0.02136 3.00977 D23 -0.61459 -0.00100 0.00000 0.04434 0.04451 -0.57008 D24 1.45268 0.00062 0.00000 -0.00470 -0.00462 1.44806 D25 0.09021 0.00031 0.00000 0.00475 0.00472 0.09492 D26 2.77039 -0.00112 0.00000 0.02774 0.02787 2.79826 D27 -1.44552 0.00050 0.00000 -0.02129 -0.02126 -1.46679 D28 1.78472 0.00016 0.00000 -0.03014 -0.03028 1.75443 D29 -1.79583 -0.00109 0.00000 -0.00694 -0.00705 -1.80288 D30 -0.10760 -0.00021 0.00000 0.00684 0.00673 -0.10086 D31 -1.93061 0.00010 0.00000 -0.00968 -0.01002 -1.94063 D32 2.26384 -0.00004 0.00000 -0.01369 -0.01389 2.24994 D33 0.25235 0.00005 0.00000 -0.01720 -0.01692 0.23542 D34 -2.02199 -0.00017 0.00000 -0.00149 -0.00142 -2.02342 D35 2.19478 0.00018 0.00000 -0.00483 -0.00476 2.19003 D36 0.26748 -0.00005 0.00000 -0.01763 -0.01738 0.25010 D37 -0.00735 0.00032 0.00000 0.00755 0.00746 0.00010 D38 1.34526 0.00055 0.00000 0.01507 0.01510 1.36036 D39 -2.29106 -0.00043 0.00000 0.04353 0.04352 -2.24754 D40 2.27452 0.00088 0.00000 -0.03617 -0.03627 2.23825 D41 -2.65604 0.00111 0.00000 -0.02864 -0.02863 -2.68467 D42 -0.00918 0.00012 0.00000 -0.00019 -0.00021 -0.00939 D43 -1.36033 -0.00033 0.00000 -0.01106 -0.01115 -1.37149 D44 -0.00772 -0.00010 0.00000 -0.00353 -0.00351 -0.01123 D45 2.63915 -0.00109 0.00000 0.02493 0.02491 2.66406 D46 0.11430 -0.00004 0.00000 -0.00981 -0.00966 0.10464 D47 -1.99481 -0.00014 0.00000 0.02621 0.02598 -1.96883 D48 1.61968 0.00102 0.00000 0.00119 0.00104 1.62073 D49 -0.11911 -0.00003 0.00000 0.00794 0.00786 -0.11126 D50 1.99439 0.00044 0.00000 -0.01695 -0.01680 1.97759 D51 -1.62001 -0.00063 0.00000 0.00943 0.00959 -1.61042 Item Value Threshold Converged? Maximum Force 0.005700 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.069566 0.001800 NO RMS Displacement 0.014773 0.001200 NO Predicted change in Energy= 2.862054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636085 0.675109 0.192800 2 6 0 -1.363613 -0.486439 0.221097 3 1 0 -1.134252 1.596998 -0.044670 4 1 0 -1.006603 -1.346788 0.752352 5 1 0 -2.428624 -0.456994 0.083797 6 6 0 0.756985 0.661273 0.210541 7 6 0 1.458823 -0.514348 0.250608 8 1 0 1.279730 1.571584 -0.018636 9 1 0 2.527722 -0.504834 0.141243 10 1 0 1.073628 -1.372603 0.763886 11 6 0 -0.636906 -1.499389 -1.608183 12 6 0 0.740311 -1.515685 -1.590404 13 1 0 -1.151407 -0.800520 -2.234845 14 1 0 -1.182073 -2.391006 -1.374450 15 1 0 1.259032 -2.419756 -1.332136 16 1 0 1.287774 -0.835374 -2.209700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370873 0.000000 3 H 1.074449 2.112806 0.000000 4 H 2.130364 1.072328 3.052444 0.000000 5 H 2.122907 1.074228 2.431211 1.805780 0.000000 6 C 1.393252 2.411284 2.125439 2.726923 3.378563 7 C 2.409728 2.822728 3.356934 2.650099 3.891446 8 H 2.125728 3.358600 2.414256 3.786639 4.228180 9 H 3.377069 3.892197 4.226382 3.684263 4.956909 10 H 2.728073 2.649537 3.787747 2.080422 3.683290 11 C 2.823470 2.213692 3.504217 2.394177 2.675749 12 C 3.142270 2.960976 3.948680 2.927240 3.737101 13 H 2.887299 2.485020 3.247345 3.040184 2.669343 14 H 3.486465 2.491204 4.204137 2.375808 2.724110 15 H 3.936380 3.609503 4.849710 3.260283 4.410908 16 H 3.428527 3.613914 4.058324 3.781462 4.383481 6 7 8 9 10 6 C 0.000000 7 C 1.369768 0.000000 8 H 1.074453 2.110847 0.000000 9 H 2.121348 1.074522 2.427870 0.000000 10 H 2.131456 1.071650 3.053368 1.804189 0.000000 11 C 3.149468 2.969426 3.953609 3.750267 2.927236 12 C 2.825390 2.215459 3.506088 2.686124 2.382069 13 H 3.429098 3.615614 4.055722 4.389671 3.777624 14 H 3.948234 3.624498 4.858067 4.429170 3.270751 15 H 3.482046 2.485070 4.201964 2.728983 2.350364 16 H 2.894694 2.487052 3.254884 2.678369 3.029305 11 12 13 14 15 11 C 0.000000 12 C 1.377429 0.000000 13 H 1.070436 2.122584 0.000000 14 H 1.070896 2.123295 1.808552 0.000000 15 H 2.125526 1.073833 3.040892 2.441641 0.000000 16 H 2.123001 1.070545 2.439559 3.036078 1.811411 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 -1.280878 -0.712920 -0.294668 2 6 0 -0.411271 -1.415184 0.498996 3 1 0 -1.814327 -1.231384 -1.069953 4 1 0 -0.114690 -1.038486 1.458176 5 1 0 -0.327847 -2.480897 0.392880 6 6 0 -1.302609 0.680163 -0.294309 7 6 0 -0.451178 1.407259 0.494781 8 1 0 -1.847812 1.182638 -1.071948 9 1 0 -0.402493 2.475448 0.388960 10 1 0 -0.133448 1.041838 1.450787 11 6 0 1.541568 -0.671069 -0.231172 12 6 0 1.521904 0.706218 -0.228922 13 1 0 1.431793 -1.201961 -1.154176 14 1 0 2.069996 -1.196353 0.538020 15 1 0 2.027966 1.244896 0.550081 16 1 0 1.405649 1.237456 -1.151060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439489 3.6153555 2.3534556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4578123184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000824 0.000587 -0.011867 Ang= 1.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603137389 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.001921179 -0.000659185 0.001607247 2 6 0.000470731 -0.000063762 0.000004550 3 1 -0.000111842 -0.000264605 -0.000607627 4 1 -0.000161800 0.000875262 -0.000860959 5 1 -0.000022856 0.000184675 -0.000145593 6 6 0.000870976 -0.000724064 0.000359410 7 6 0.000461998 -0.000821719 0.000150945 8 1 0.000008577 -0.000085827 -0.000095719 9 1 -0.000137852 0.000016167 -0.000574983 10 1 -0.000104661 0.001073721 0.000010851 11 6 0.003560119 0.001973007 -0.000609285 12 6 -0.001762031 -0.000290623 -0.000966447 13 1 -0.000357434 -0.000048889 -0.000198027 14 1 -0.001358073 -0.001392126 0.001536484 15 1 0.000094562 0.000165603 0.000124856 16 1 0.000470766 0.000062366 0.000264298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560119 RMS 0.000919135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043221 RMS 0.000397774 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05336 0.00127 0.00891 0.01432 0.01680 Eigenvalues --- 0.01709 0.01957 0.02016 0.02232 0.02436 Eigenvalues --- 0.02567 0.02637 0.02949 0.03445 0.04240 Eigenvalues --- 0.04806 0.05030 0.05718 0.06725 0.07023 Eigenvalues --- 0.08190 0.08508 0.09190 0.10487 0.12313 Eigenvalues --- 0.14694 0.15031 0.18071 0.22836 0.24297 Eigenvalues --- 0.28676 0.32224 0.32793 0.34070 0.34380 Eigenvalues --- 0.36013 0.36036 0.37051 0.37060 0.59075 Eigenvalues --- 0.59656 0.66022 Eigenvectors required to have negative eigenvalues: R13 D39 D23 A21 A20 1 0.26408 0.21800 0.20952 0.20933 -0.20837 D41 D40 R7 D45 R6 1 -0.20441 -0.20404 0.19684 0.19626 0.19313 RFO step: Lambda0=1.051991751D-06 Lambda=-2.91918470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02908582 RMS(Int)= 0.00072610 Iteration 2 RMS(Cart)= 0.00081502 RMS(Int)= 0.00022585 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00022585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59057 -0.00149 0.00000 -0.00376 -0.00381 2.58677 R2 2.03041 -0.00004 0.00000 -0.00012 -0.00012 2.03029 R3 2.63286 0.00121 0.00000 0.01090 0.01090 2.64377 R4 2.02641 -0.00093 0.00000 -0.01340 -0.01345 2.01296 R5 2.03000 0.00005 0.00000 -0.00001 -0.00001 2.02999 R6 4.69601 0.00019 0.00000 -0.04004 -0.04000 4.65600 R7 4.52434 0.00001 0.00000 -0.06838 -0.06825 4.45609 R8 4.48963 -0.00040 0.00000 -0.12683 -0.12699 4.36264 R9 2.58849 -0.00028 0.00000 0.00205 0.00210 2.59059 R10 2.03042 -0.00005 0.00000 -0.00022 -0.00022 2.03020 R11 2.03055 -0.00008 0.00000 -0.00149 -0.00149 2.02906 R12 2.02512 -0.00093 0.00000 -0.00749 -0.00746 2.01766 R13 4.69985 0.00002 0.00000 -0.01549 -0.01549 4.68436 R14 4.50146 0.00008 0.00000 -0.01866 -0.01872 4.48274 R15 2.60296 -0.00131 0.00000 -0.00457 -0.00457 2.59839 R16 2.02283 0.00022 0.00000 0.00332 0.00327 2.02610 R17 2.02370 0.00204 0.00000 0.02095 0.02104 2.04474 R18 2.02925 -0.00006 0.00000 -0.00086 -0.00086 2.02839 R19 2.02304 -0.00004 0.00000 0.00110 0.00117 2.02420 A1 2.07773 -0.00018 0.00000 -0.00054 -0.00039 2.07734 A2 2.11994 -0.00016 0.00000 -0.00081 -0.00119 2.11875 A3 2.06567 0.00024 0.00000 -0.00112 -0.00100 2.06467 A4 2.10988 -0.00014 0.00000 -0.00734 -0.00739 2.10248 A5 2.09473 -0.00005 0.00000 0.00310 0.00322 2.09795 A6 1.61218 -0.00001 0.00000 0.03229 0.03225 1.64443 A7 1.99916 0.00015 0.00000 0.00808 0.00799 2.00716 A8 1.93884 0.00009 0.00000 -0.03321 -0.03318 1.90566 A9 1.53260 0.00004 0.00000 -0.00883 -0.00881 1.52378 A10 1.17460 0.00017 0.00000 0.03149 0.03124 1.20584 A11 1.45509 0.00039 0.00000 0.05032 0.05067 1.50576 A12 2.11906 0.00020 0.00000 -0.00018 -0.00044 2.11862 A13 2.06613 -0.00007 0.00000 -0.00231 -0.00222 2.06391 A14 2.07614 -0.00017 0.00000 0.00178 0.00190 2.07803 A15 2.09338 0.00026 0.00000 0.00673 0.00679 2.10017 A16 2.11437 -0.00056 0.00000 -0.02476 -0.02459 2.08978 A17 1.61742 0.00011 0.00000 -0.01322 -0.01342 1.60400 A18 1.99698 0.00030 0.00000 0.01739 0.01725 2.01423 A19 1.53966 -0.00038 0.00000 0.00595 0.00619 1.54586 A20 1.92380 0.00032 0.00000 0.01270 0.01213 1.93592 A21 1.18643 -0.00011 0.00000 -0.00366 -0.00441 1.18202 A22 1.71370 0.00049 0.00000 0.03559 0.03531 1.74901 A23 2.05033 -0.00032 0.00000 -0.02492 -0.02494 2.02539 A24 2.08961 0.00014 0.00000 -0.00185 -0.00169 2.08793 A25 2.09016 -0.00003 0.00000 0.00540 0.00544 2.09560 A26 2.01161 -0.00005 0.00000 0.00609 0.00570 2.01731 A27 1.72334 -0.00010 0.00000 -0.04167 -0.04195 1.68139 A28 1.31323 -0.00006 0.00000 0.01434 0.01488 1.32811 A29 2.05106 -0.00008 0.00000 0.01231 0.01164 2.06270 A30 2.08984 -0.00003 0.00000 0.01096 0.01096 2.10080 A31 2.09015 0.00018 0.00000 -0.00401 -0.00397 2.08618 A32 2.01210 -0.00006 0.00000 0.00426 0.00396 2.01606 A33 1.09841 0.00006 0.00000 0.01871 0.01820 1.11661 A34 1.09835 -0.00012 0.00000 -0.00527 -0.00603 1.09232 D1 -2.78488 -0.00009 0.00000 -0.01731 -0.01731 -2.80219 D2 -0.08355 -0.00018 0.00000 -0.00521 -0.00520 -0.08875 D3 1.46703 -0.00014 0.00000 0.00332 0.00344 1.47046 D4 0.57294 0.00040 0.00000 -0.00389 -0.00374 0.56921 D5 -3.00890 0.00031 0.00000 0.00821 0.00837 -3.00053 D6 -1.45833 0.00034 0.00000 0.01674 0.01701 -1.44132 D7 0.00550 -0.00005 0.00000 0.00174 0.00176 0.00725 D8 2.92160 -0.00029 0.00000 -0.00167 -0.00182 2.91978 D9 -2.92130 0.00048 0.00000 0.01500 0.01516 -2.90614 D10 -0.00520 0.00024 0.00000 0.01159 0.01159 0.00638 D11 -1.76117 0.00006 0.00000 0.00468 0.00473 -1.75644 D12 -2.13023 -0.00037 0.00000 0.00476 0.00501 -2.12521 D13 1.79812 0.00018 0.00000 -0.00587 -0.00589 1.79222 D14 1.42906 -0.00025 0.00000 -0.00579 -0.00561 1.42345 D15 0.09585 0.00002 0.00000 0.01797 0.01800 0.11385 D16 -0.27320 -0.00041 0.00000 0.01805 0.01828 -0.25492 D17 1.94959 -0.00018 0.00000 -0.04215 -0.04240 1.90719 D18 -0.22362 -0.00004 0.00000 -0.03951 -0.03913 -0.26275 D19 -2.23978 -0.00023 0.00000 -0.03993 -0.04006 -2.27984 D20 2.02877 0.00038 0.00000 -0.03192 -0.03213 1.99664 D21 -0.23583 0.00001 0.00000 -0.04242 -0.04218 -0.27801 D22 3.00977 -0.00034 0.00000 -0.00151 -0.00176 3.00801 D23 -0.57008 -0.00025 0.00000 0.00111 0.00101 -0.56907 D24 1.44806 0.00003 0.00000 -0.00105 -0.00138 1.44668 D25 0.09492 -0.00011 0.00000 0.00243 0.00236 0.09729 D26 2.79826 -0.00002 0.00000 0.00505 0.00513 2.80339 D27 -1.46679 0.00025 0.00000 0.00289 0.00275 -1.46404 D28 1.75443 0.00007 0.00000 0.01190 0.01169 1.76613 D29 -1.80288 0.00016 0.00000 0.01259 0.01252 -1.79036 D30 -0.10086 0.00001 0.00000 0.03355 0.03391 -0.06695 D31 -1.94063 0.00046 0.00000 -0.05047 -0.05028 -1.99092 D32 2.24994 0.00021 0.00000 -0.05754 -0.05739 2.19256 D33 0.23542 -0.00001 0.00000 -0.08036 -0.08035 0.15507 D34 -2.02342 -0.00016 0.00000 -0.05406 -0.05400 -2.07741 D35 2.19003 -0.00015 0.00000 -0.07486 -0.07463 2.11540 D36 0.25010 -0.00006 0.00000 -0.08523 -0.08528 0.16482 D37 0.00010 0.00000 0.00000 0.03055 0.03060 0.03070 D38 1.36036 -0.00013 0.00000 0.02449 0.02426 1.38463 D39 -2.24754 0.00007 0.00000 0.05257 0.05257 -2.19497 D40 2.23825 0.00008 0.00000 0.02654 0.02655 2.26480 D41 -2.68467 -0.00005 0.00000 0.02048 0.02021 -2.66446 D42 -0.00939 0.00015 0.00000 0.04856 0.04852 0.03913 D43 -1.37149 0.00022 0.00000 0.05124 0.05135 -1.32014 D44 -0.01123 0.00009 0.00000 0.04518 0.04501 0.03379 D45 2.66406 0.00030 0.00000 0.07325 0.07332 2.73738 D46 0.10464 -0.00005 0.00000 0.01912 0.01901 0.12366 D47 -1.96883 -0.00059 0.00000 -0.00801 -0.00764 -1.97648 D48 1.62073 -0.00073 0.00000 -0.03159 -0.03142 1.58931 D49 -0.11126 0.00008 0.00000 0.03718 0.03752 -0.07374 D50 1.97759 0.00002 0.00000 -0.01634 -0.01664 1.96096 D51 -1.61042 0.00022 0.00000 0.01239 0.01229 -1.59814 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.131708 0.001800 NO RMS Displacement 0.029131 0.001200 NO Predicted change in Energy=-1.606692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636193 0.682801 0.196993 2 6 0 -1.374102 -0.470070 0.209377 3 1 0 -1.122438 1.610357 -0.042812 4 1 0 -1.021150 -1.331650 0.726851 5 1 0 -2.437579 -0.432614 0.062526 6 6 0 0.762358 0.653216 0.218013 7 6 0 1.451146 -0.531788 0.243388 8 1 0 1.293585 1.561045 -0.000722 9 1 0 2.519442 -0.540415 0.135806 10 1 0 1.034697 -1.375699 0.747741 11 6 0 -0.624295 -1.520034 -1.589930 12 6 0 0.750540 -1.503255 -1.603885 13 1 0 -1.169065 -0.842601 -2.217502 14 1 0 -1.152627 -2.420217 -1.304753 15 1 0 1.306500 -2.389218 -1.362806 16 1 0 1.263627 -0.788629 -2.214983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368858 0.000000 3 H 1.074383 2.110712 0.000000 4 H 2.118243 1.065211 3.042703 0.000000 5 H 2.123022 1.074222 2.431958 1.804402 0.000000 6 C 1.399022 2.413774 2.129930 2.716525 3.382721 7 C 2.415443 2.826127 3.360659 2.643059 3.894192 8 H 2.129424 3.359482 2.416893 3.775585 4.230870 9 H 3.384972 3.894874 4.233322 3.675755 4.958735 10 H 2.707881 2.629128 3.767590 2.056425 3.662735 11 C 2.836497 2.214078 3.527190 2.358062 2.683485 12 C 3.153574 2.978169 3.954690 2.932689 3.753305 13 H 2.905269 2.463851 3.278483 2.988355 2.641163 14 H 3.485781 2.478854 4.223616 2.308610 2.733335 15 H 3.955291 3.652467 4.861967 3.301980 4.458475 16 H 3.404710 3.596750 4.020791 3.764235 4.360358 6 7 8 9 10 6 C 0.000000 7 C 1.370879 0.000000 8 H 1.074337 2.112905 0.000000 9 H 2.125761 1.073734 2.436699 0.000000 10 H 2.114540 1.067702 3.041659 1.810147 0.000000 11 C 3.148727 2.940262 3.961930 3.717647 2.870155 12 C 2.823087 2.201594 3.500709 2.661316 2.372164 13 H 3.449579 3.608059 4.093442 4.385711 3.732750 14 H 3.928355 3.569669 4.851278 4.369549 3.176183 15 H 3.471525 2.459843 4.178519 2.671168 2.357012 16 H 2.872222 2.478854 3.228748 2.676731 3.028992 11 12 13 14 15 11 C 0.000000 12 C 1.375008 0.000000 13 H 1.072164 2.120819 0.000000 14 H 1.082030 2.133622 1.822705 0.000000 15 H 2.129563 1.073379 3.041538 2.460008 0.000000 16 H 2.118937 1.071162 2.433292 3.054321 1.813816 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 -1.325873 -0.647542 -0.293710 2 6 0 -0.486658 -1.405285 0.477858 3 1 0 -1.889914 -1.124807 -1.073694 4 1 0 -0.158279 -1.050634 1.427102 5 1 0 -0.457363 -2.472271 0.356886 6 6 0 -1.267182 0.750159 -0.277887 7 6 0 -0.361107 1.417924 0.504690 8 1 0 -1.793648 1.289974 -1.043154 9 1 0 -0.246311 2.481641 0.413959 10 1 0 -0.065058 1.003614 1.443140 11 6 0 1.508055 -0.735816 -0.211396 12 6 0 1.553551 0.637840 -0.251992 13 1 0 1.384099 -1.289189 -1.121314 14 1 0 1.985545 -1.270353 0.599199 15 1 0 2.087734 1.185563 0.500863 16 1 0 1.428473 1.142775 -1.188360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4532193 3.6219454 2.3508305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5756809172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.002020 -0.001796 0.025268 Ang= -2.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724331. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602852806 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.002253340 -0.000605266 -0.000339946 2 6 0.000411779 0.003449098 -0.000045940 3 1 0.000166303 0.000101598 -0.000001221 4 1 0.000226509 -0.003167824 0.002953793 5 1 0.000183524 -0.000128953 -0.000211156 6 6 -0.000697033 -0.000327593 -0.000494845 7 6 -0.002231653 0.004150242 0.001088451 8 1 -0.000012566 0.000048256 -0.000236022 9 1 0.000060195 -0.000076987 0.000291257 10 1 0.001322964 -0.002764858 0.001257456 11 6 -0.002891648 -0.003988610 -0.001821342 12 6 -0.001946216 0.001566697 0.000404995 13 1 -0.000095891 -0.001674612 0.000475328 14 1 0.003149858 0.004804677 -0.002886432 15 1 -0.000251632 -0.000062028 0.000272545 16 1 0.000352167 -0.001323835 -0.000706922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004804677 RMS 0.001784289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005829875 RMS 0.000879970 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05541 0.00244 0.00958 0.01424 0.01704 Eigenvalues --- 0.01745 0.01966 0.02026 0.02242 0.02442 Eigenvalues --- 0.02550 0.02649 0.02936 0.03438 0.04280 Eigenvalues --- 0.04879 0.05111 0.05770 0.06812 0.06984 Eigenvalues --- 0.08191 0.08596 0.09277 0.10532 0.12440 Eigenvalues --- 0.14675 0.14997 0.18199 0.23125 0.24378 Eigenvalues --- 0.29077 0.32233 0.33208 0.34054 0.34374 Eigenvalues --- 0.36011 0.36042 0.37052 0.37060 0.59085 Eigenvalues --- 0.59643 0.66056 Eigenvectors required to have negative eigenvalues: R13 D39 D23 A20 A21 1 -0.25219 -0.22733 -0.21430 0.21396 -0.21395 D45 D41 D40 A23 A10 1 -0.21262 0.20234 0.20021 0.19162 -0.19126 RFO step: Lambda0=1.853676145D-05 Lambda=-6.65444223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01998114 RMS(Int)= 0.00033847 Iteration 2 RMS(Cart)= 0.00038703 RMS(Int)= 0.00011573 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58677 0.00017 0.00000 0.00197 0.00192 2.58868 R2 2.03029 0.00001 0.00000 0.00015 0.00015 2.03044 R3 2.64377 -0.00226 0.00000 -0.00821 -0.00822 2.63555 R4 2.01296 0.00268 0.00000 0.01009 0.01007 2.02303 R5 2.02999 -0.00016 0.00000 0.00000 0.00000 2.02999 R6 4.65600 0.00049 0.00000 0.03048 0.03050 4.68651 R7 4.45609 0.00116 0.00000 0.05093 0.05098 4.50708 R8 4.36264 0.00061 0.00000 0.08033 0.08029 4.44293 R9 2.59059 -0.00151 0.00000 -0.00175 -0.00171 2.58888 R10 2.03020 0.00008 0.00000 0.00020 0.00020 2.03041 R11 2.02906 0.00003 0.00000 0.00104 0.00104 2.03010 R12 2.01766 0.00197 0.00000 0.00556 0.00559 2.02325 R13 4.68436 0.00054 0.00000 0.01464 0.01460 4.69895 R14 4.48274 0.00129 0.00000 0.02027 0.02026 4.50300 R15 2.59839 -0.00117 0.00000 0.00225 0.00226 2.60064 R16 2.02610 -0.00158 0.00000 -0.00288 -0.00292 2.02318 R17 2.04474 -0.00583 0.00000 -0.01495 -0.01495 2.02979 R18 2.02839 -0.00002 0.00000 0.00062 0.00062 2.02902 R19 2.02420 -0.00029 0.00000 -0.00053 -0.00046 2.02374 A1 2.07734 -0.00002 0.00000 -0.00127 -0.00118 2.07617 A2 2.11875 0.00028 0.00000 0.00191 0.00172 2.12047 A3 2.06467 -0.00023 0.00000 -0.00030 -0.00023 2.06444 A4 2.10248 0.00036 0.00000 0.00476 0.00469 2.10717 A5 2.09795 -0.00008 0.00000 -0.00369 -0.00363 2.09432 A6 1.64443 0.00047 0.00000 -0.01805 -0.01809 1.62634 A7 2.00716 -0.00011 0.00000 -0.00439 -0.00440 2.00275 A8 1.90566 -0.00059 0.00000 0.02364 0.02369 1.92934 A9 1.52378 -0.00039 0.00000 0.00228 0.00227 1.52605 A10 1.20584 -0.00039 0.00000 -0.02334 -0.02341 1.18243 A11 1.50576 -0.00132 0.00000 -0.03583 -0.03561 1.47015 A12 2.11862 -0.00055 0.00000 0.00174 0.00165 2.12028 A13 2.06391 0.00023 0.00000 0.00049 0.00052 2.06443 A14 2.07803 0.00035 0.00000 -0.00228 -0.00223 2.07580 A15 2.10017 -0.00038 0.00000 -0.00573 -0.00572 2.09444 A16 2.08978 0.00115 0.00000 0.01883 0.01895 2.10873 A17 1.60400 -0.00007 0.00000 0.00926 0.00912 1.61312 A18 2.01423 -0.00062 0.00000 -0.01282 -0.01290 2.00133 A19 1.54586 0.00022 0.00000 -0.00775 -0.00761 1.53825 A20 1.93592 -0.00064 0.00000 -0.00481 -0.00516 1.93076 A21 1.18202 0.00016 0.00000 0.00020 -0.00021 1.18181 A22 1.74901 -0.00141 0.00000 -0.02370 -0.02380 1.72521 A23 2.02539 0.00086 0.00000 0.01803 0.01809 2.04348 A24 2.08793 0.00043 0.00000 0.00544 0.00548 2.09341 A25 2.09560 0.00013 0.00000 -0.00470 -0.00469 2.09091 A26 2.01731 -0.00046 0.00000 -0.00626 -0.00636 2.01095 A27 1.68139 0.00069 0.00000 0.03218 0.03204 1.71343 A28 1.32811 -0.00027 0.00000 -0.01460 -0.01429 1.31381 A29 2.06270 -0.00017 0.00000 -0.00636 -0.00680 2.05590 A30 2.10080 -0.00001 0.00000 -0.00879 -0.00877 2.09203 A31 2.08618 -0.00008 0.00000 0.00404 0.00400 2.09018 A32 2.01606 -0.00004 0.00000 -0.00329 -0.00345 2.01261 A33 1.11661 0.00003 0.00000 -0.01367 -0.01389 1.10272 A34 1.09232 0.00056 0.00000 0.00283 0.00244 1.09476 D1 -2.80219 -0.00048 0.00000 0.01013 0.01013 -2.79206 D2 -0.08875 -0.00003 0.00000 0.00017 0.00016 -0.08859 D3 1.47046 -0.00021 0.00000 -0.00793 -0.00789 1.46258 D4 0.56921 -0.00063 0.00000 0.00848 0.00854 0.57775 D5 -3.00053 -0.00018 0.00000 -0.00148 -0.00143 -3.00196 D6 -1.44132 -0.00036 0.00000 -0.00957 -0.00948 -1.45080 D7 0.00725 -0.00029 0.00000 -0.00487 -0.00486 0.00239 D8 2.91978 -0.00012 0.00000 -0.00540 -0.00546 2.91433 D9 -2.90614 -0.00046 0.00000 -0.00638 -0.00632 -2.91246 D10 0.00638 -0.00029 0.00000 -0.00691 -0.00691 -0.00053 D11 -1.75644 -0.00033 0.00000 -0.00557 -0.00555 -1.76199 D12 -2.12521 0.00077 0.00000 -0.00486 -0.00482 -2.13003 D13 1.79222 -0.00075 0.00000 0.00388 0.00390 1.79612 D14 1.42345 0.00035 0.00000 0.00459 0.00463 1.42808 D15 0.11385 0.00004 0.00000 -0.00902 -0.00898 0.10487 D16 -0.25492 0.00115 0.00000 -0.00830 -0.00825 -0.26317 D17 1.90719 0.00009 0.00000 0.02286 0.02270 1.92988 D18 -0.26275 -0.00034 0.00000 0.01836 0.01848 -0.24427 D19 -2.27984 -0.00001 0.00000 0.01950 0.01945 -2.26039 D20 1.99664 -0.00054 0.00000 0.02001 0.01987 2.01651 D21 -0.27801 -0.00054 0.00000 0.02007 0.02014 -0.25788 D22 3.00801 0.00016 0.00000 -0.00152 -0.00162 3.00639 D23 -0.56907 0.00040 0.00000 -0.00389 -0.00391 -0.57298 D24 1.44668 -0.00005 0.00000 0.00221 0.00206 1.44874 D25 0.09729 0.00001 0.00000 -0.00135 -0.00138 0.09591 D26 2.80339 0.00025 0.00000 -0.00371 -0.00367 2.79972 D27 -1.46404 -0.00021 0.00000 0.00238 0.00231 -1.46173 D28 1.76613 -0.00018 0.00000 -0.00752 -0.00756 1.75857 D29 -1.79036 0.00008 0.00000 -0.00856 -0.00853 -1.79889 D30 -0.06695 -0.00028 0.00000 -0.02634 -0.02614 -0.09310 D31 -1.99092 -0.00037 0.00000 0.03803 0.03808 -1.95283 D32 2.19256 0.00001 0.00000 0.04403 0.04412 2.23668 D33 0.15507 0.00069 0.00000 0.06193 0.06197 0.21704 D34 -2.07741 0.00044 0.00000 0.03925 0.03921 -2.03820 D35 2.11540 0.00060 0.00000 0.05525 0.05539 2.17079 D36 0.16482 0.00077 0.00000 0.06563 0.06558 0.23040 D37 0.03070 -0.00035 0.00000 -0.02018 -0.02014 0.01056 D38 1.38463 -0.00026 0.00000 -0.01845 -0.01856 1.36606 D39 -2.19497 -0.00063 0.00000 -0.04006 -0.04009 -2.23506 D40 2.26480 -0.00013 0.00000 -0.01292 -0.01292 2.25188 D41 -2.66446 -0.00004 0.00000 -0.01119 -0.01134 -2.67580 D42 0.03913 -0.00041 0.00000 -0.03280 -0.03287 0.00627 D43 -1.32014 0.00004 0.00000 -0.02852 -0.02846 -1.34860 D44 0.03379 0.00012 0.00000 -0.02679 -0.02688 0.00691 D45 2.73738 -0.00024 0.00000 -0.04840 -0.04841 2.68897 D46 0.12366 0.00037 0.00000 -0.00921 -0.00924 0.11442 D47 -1.97648 0.00122 0.00000 0.00346 0.00352 -1.97296 D48 1.58931 0.00093 0.00000 0.01816 0.01814 1.60746 D49 -0.07374 -0.00039 0.00000 -0.02902 -0.02881 -0.10254 D50 1.96096 0.00038 0.00000 0.01545 0.01535 1.97631 D51 -1.59814 0.00004 0.00000 -0.00661 -0.00664 -1.60478 Item Value Threshold Converged? Maximum Force 0.005830 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.085484 0.001800 NO RMS Displacement 0.019990 0.001200 NO Predicted change in Energy=-3.386294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635896 0.676410 0.197098 2 6 0 -1.367800 -0.481383 0.216672 3 1 0 -1.129386 1.599753 -0.044503 4 1 0 -1.014722 -1.342934 0.744993 5 1 0 -2.431836 -0.446587 0.073235 6 6 0 0.758534 0.657267 0.214668 7 6 0 1.457512 -0.520465 0.249482 8 1 0 1.283100 1.566500 -0.014588 9 1 0 2.525880 -0.514589 0.137042 10 1 0 1.066864 -1.375265 0.762341 11 6 0 -0.632942 -1.504525 -1.603742 12 6 0 0.743221 -1.509560 -1.594641 13 1 0 -1.160681 -0.816601 -2.231816 14 1 0 -1.171722 -2.398425 -1.349990 15 1 0 1.272924 -2.408205 -1.340273 16 1 0 1.281394 -0.820166 -2.212679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369873 0.000000 3 H 1.074460 2.110967 0.000000 4 H 2.126370 1.070541 3.048911 0.000000 5 H 2.121760 1.074224 2.428528 1.806352 0.000000 6 C 1.394673 2.412017 2.125956 2.725158 3.378899 7 C 2.411973 2.825773 3.357647 2.652156 3.894040 8 H 2.125939 3.357764 2.412901 3.784410 4.226226 9 H 3.379188 3.894636 4.226626 3.686682 4.958593 10 H 2.725484 2.650353 3.784870 2.081910 3.684863 11 C 2.828341 2.213762 3.509163 2.385042 2.677220 12 C 3.144957 2.965537 3.946823 2.931214 3.740683 13 H 2.898984 2.479993 3.259462 3.026504 2.658196 14 H 3.483561 2.483531 4.206128 2.351099 2.724541 15 H 3.939791 3.620793 4.849107 3.273601 4.423934 16 H 3.423852 3.610367 4.045844 3.780643 4.376419 6 7 8 9 10 6 C 0.000000 7 C 1.369976 0.000000 8 H 1.074445 2.110823 0.000000 9 H 2.121977 1.074284 2.428667 0.000000 10 H 2.127487 1.070660 3.050304 1.805682 0.000000 11 C 3.148995 2.961893 3.953205 3.740115 2.916230 12 C 2.822937 2.211178 3.500027 2.677044 2.382886 13 H 3.441070 3.619320 4.070300 4.392429 3.773466 14 H 3.938438 3.605262 4.850781 4.408215 3.243465 15 H 3.475566 2.474865 4.189968 2.708900 2.351683 16 H 2.889326 2.486578 3.244654 2.676436 3.033958 11 12 13 14 15 11 C 0.000000 12 C 1.376202 0.000000 13 H 1.070619 2.123918 0.000000 14 H 1.074118 2.125309 1.811051 0.000000 15 H 2.125647 1.073709 3.041461 2.444684 0.000000 16 H 2.122224 1.070918 2.442153 3.041860 1.811914 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 -1.294417 -0.695062 -0.293211 2 6 0 -0.432081 -1.413986 0.491694 3 1 0 -1.833192 -1.201345 -1.072868 4 1 0 -0.127754 -1.045504 1.449641 5 1 0 -0.363531 -2.479905 0.377349 6 6 0 -1.292576 0.699604 -0.289403 7 6 0 -0.426298 1.411776 0.497496 8 1 0 -1.829588 1.211545 -1.066556 9 1 0 -0.357904 2.478664 0.391861 10 1 0 -0.116349 1.036374 1.451079 11 6 0 1.533082 -0.688782 -0.224515 12 6 0 1.529831 0.687368 -0.236058 13 1 0 1.425415 -1.231141 -1.141292 14 1 0 2.042471 -1.214823 0.561318 15 1 0 2.041555 1.229735 0.536487 16 1 0 1.413631 1.210886 -1.163039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438249 3.6194190 2.3523625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4936200050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.001595 0.001558 -0.018302 Ang= 2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603196720 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000690266 -0.000311563 0.000258963 2 6 0.000407416 0.000630046 0.000440515 3 1 0.000002433 -0.000056011 -0.000229643 4 1 -0.000154719 -0.000221651 0.000027574 5 1 0.000014172 -0.000080508 -0.000059631 6 6 0.000586513 -0.000472033 0.000213921 7 6 -0.000287755 0.000615363 0.000387925 8 1 0.000031155 -0.000020124 -0.000021625 9 1 -0.000043282 -0.000021593 -0.000270388 10 1 0.000122151 0.000038415 0.000182295 11 6 0.001027353 -0.000266480 -0.000418683 12 6 -0.001359519 0.000158412 -0.000752360 13 1 -0.000054814 -0.000078376 -0.000137905 14 1 0.000092760 0.000311770 0.000140136 15 1 0.000010368 0.000103975 0.000138916 16 1 0.000296033 -0.000329642 0.000099988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359519 RMS 0.000382435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000990059 RMS 0.000156056 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05665 0.00090 0.01275 0.01470 0.01650 Eigenvalues --- 0.01727 0.01963 0.02025 0.02252 0.02436 Eigenvalues --- 0.02540 0.02638 0.02933 0.03362 0.04327 Eigenvalues --- 0.04925 0.05009 0.05795 0.06761 0.06989 Eigenvalues --- 0.08170 0.08523 0.09290 0.10476 0.12471 Eigenvalues --- 0.14684 0.15000 0.18188 0.23044 0.24372 Eigenvalues --- 0.29272 0.32230 0.33554 0.34073 0.34373 Eigenvalues --- 0.36012 0.36048 0.37052 0.37060 0.59100 Eigenvalues --- 0.59667 0.65917 Eigenvectors required to have negative eigenvalues: R13 D39 A20 A21 D23 1 0.26509 0.21776 -0.21149 0.21118 0.20938 D45 D41 D40 R7 A23 1 0.20600 -0.20525 -0.19999 0.19222 -0.19120 RFO step: Lambda0=5.201070733D-06 Lambda=-4.64848105D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02068746 RMS(Int)= 0.00035742 Iteration 2 RMS(Cart)= 0.00041585 RMS(Int)= 0.00013258 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58868 -0.00049 0.00000 0.00030 0.00028 2.58897 R2 2.03044 0.00000 0.00000 -0.00006 -0.00006 2.03038 R3 2.63555 0.00035 0.00000 0.00340 0.00341 2.63896 R4 2.02303 0.00001 0.00000 -0.00220 -0.00225 2.02078 R5 2.02999 -0.00001 0.00000 0.00024 0.00024 2.03023 R6 4.68651 0.00030 0.00000 0.02026 0.02035 4.70685 R7 4.50708 0.00025 0.00000 0.01664 0.01646 4.52354 R8 4.44293 -0.00008 0.00000 0.03369 0.03373 4.47666 R9 2.58888 -0.00057 0.00000 0.00031 0.00035 2.58923 R10 2.03041 0.00000 0.00000 0.00007 0.00007 2.03047 R11 2.03010 -0.00001 0.00000 -0.00001 -0.00001 2.03009 R12 2.02325 -0.00005 0.00000 -0.00101 -0.00101 2.02224 R13 4.69895 0.00016 0.00000 -0.01358 -0.01352 4.68543 R14 4.50300 0.00031 0.00000 0.00260 0.00254 4.50554 R15 2.60064 -0.00099 0.00000 -0.00107 -0.00109 2.59956 R16 2.02318 -0.00008 0.00000 0.00237 0.00237 2.02555 R17 2.02979 -0.00025 0.00000 0.00370 0.00383 2.03362 R18 2.02902 -0.00005 0.00000 0.00031 0.00031 2.02933 R19 2.02374 -0.00016 0.00000 -0.00111 -0.00108 2.02266 A1 2.07617 0.00000 0.00000 0.00051 0.00060 2.07676 A2 2.12047 -0.00009 0.00000 -0.00096 -0.00113 2.11934 A3 2.06444 0.00006 0.00000 -0.00016 -0.00011 2.06434 A4 2.10717 0.00011 0.00000 0.00000 0.00007 2.10724 A5 2.09432 -0.00001 0.00000 0.00078 0.00087 2.09519 A6 1.62634 0.00002 0.00000 -0.02276 -0.02275 1.60359 A7 2.00275 -0.00007 0.00000 -0.00194 -0.00206 2.00070 A8 1.92934 -0.00007 0.00000 0.01240 0.01221 1.94155 A9 1.52605 -0.00003 0.00000 0.01490 0.01496 1.54101 A10 1.18243 0.00005 0.00000 -0.00779 -0.00801 1.17442 A11 1.47015 -0.00001 0.00000 -0.02113 -0.02141 1.44873 A12 2.12028 -0.00011 0.00000 0.00155 0.00143 2.12170 A13 2.06443 0.00008 0.00000 -0.00141 -0.00138 2.06305 A14 2.07580 0.00001 0.00000 -0.00076 -0.00070 2.07510 A15 2.09444 0.00004 0.00000 -0.00180 -0.00171 2.09274 A16 2.10873 -0.00004 0.00000 -0.00181 -0.00175 2.10699 A17 1.61312 0.00013 0.00000 0.02603 0.02594 1.63907 A18 2.00133 0.00004 0.00000 0.00158 0.00144 2.00278 A19 1.53825 -0.00015 0.00000 -0.02077 -0.02062 1.51763 A20 1.93076 -0.00008 0.00000 -0.00261 -0.00282 1.92793 A21 1.18181 0.00006 0.00000 0.00017 -0.00013 1.18168 A22 1.72521 0.00002 0.00000 -0.01250 -0.01274 1.71247 A23 2.04348 -0.00001 0.00000 0.01372 0.01366 2.05714 A24 2.09341 0.00006 0.00000 -0.00680 -0.00664 2.08677 A25 2.09091 0.00001 0.00000 0.00142 0.00143 2.09235 A26 2.01095 -0.00003 0.00000 0.00243 0.00231 2.01326 A27 1.71343 0.00000 0.00000 0.01621 0.01592 1.72935 A28 1.31381 -0.00002 0.00000 -0.00747 -0.00731 1.30650 A29 2.05590 -0.00013 0.00000 -0.01365 -0.01375 2.04216 A30 2.09203 -0.00006 0.00000 -0.00320 -0.00320 2.08883 A31 2.09018 0.00020 0.00000 0.00729 0.00747 2.09765 A32 2.01261 -0.00010 0.00000 -0.00399 -0.00408 2.00853 A33 1.10272 0.00003 0.00000 -0.00951 -0.00982 1.09289 A34 1.09476 0.00013 0.00000 0.00733 0.00697 1.10173 D1 -2.79206 -0.00012 0.00000 -0.00079 -0.00082 -2.79288 D2 -0.08859 -0.00006 0.00000 -0.00429 -0.00425 -0.09284 D3 1.46258 -0.00009 0.00000 -0.00016 -0.00007 1.46251 D4 0.57775 -0.00001 0.00000 0.00231 0.00243 0.58018 D5 -3.00196 0.00005 0.00000 -0.00119 -0.00100 -3.00297 D6 -1.45080 0.00003 0.00000 0.00294 0.00318 -1.44762 D7 0.00239 0.00000 0.00000 -0.00015 -0.00016 0.00223 D8 2.91433 -0.00008 0.00000 -0.00338 -0.00352 2.91081 D9 -2.91246 0.00012 0.00000 0.00285 0.00297 -2.90949 D10 -0.00053 0.00004 0.00000 -0.00038 -0.00038 -0.00091 D11 -1.76199 -0.00002 0.00000 0.00227 0.00238 -1.75961 D12 -2.13003 0.00002 0.00000 -0.00795 -0.00768 -2.13771 D13 1.79612 -0.00009 0.00000 0.00498 0.00498 1.80109 D14 1.42808 -0.00005 0.00000 -0.00524 -0.00508 1.42300 D15 0.10487 0.00002 0.00000 -0.01813 -0.01815 0.08672 D16 -0.26317 0.00006 0.00000 -0.02835 -0.02821 -0.29138 D17 1.92988 0.00005 0.00000 0.03470 0.03466 1.96454 D18 -0.24427 -0.00006 0.00000 0.04189 0.04195 -0.20231 D19 -2.26039 0.00004 0.00000 0.03650 0.03637 -2.22402 D20 2.01651 0.00002 0.00000 0.03391 0.03386 2.05038 D21 -0.25788 -0.00007 0.00000 0.04396 0.04406 -0.21381 D22 3.00639 -0.00013 0.00000 -0.00868 -0.00886 2.99752 D23 -0.57298 -0.00002 0.00000 -0.01366 -0.01377 -0.58675 D24 1.44874 -0.00004 0.00000 0.00036 0.00010 1.44885 D25 0.09591 -0.00006 0.00000 -0.00535 -0.00540 0.09051 D26 2.79972 0.00005 0.00000 -0.01033 -0.01031 2.78942 D27 -1.46173 0.00003 0.00000 0.00369 0.00357 -1.45817 D28 1.75857 0.00005 0.00000 0.01022 0.01005 1.76862 D29 -1.79889 0.00016 0.00000 0.00475 0.00468 -1.79421 D30 -0.09310 -0.00004 0.00000 -0.02053 -0.02053 -0.11363 D31 -1.95283 0.00012 0.00000 0.03813 0.03810 -1.91473 D32 2.23668 0.00009 0.00000 0.04090 0.04108 2.27775 D33 0.21704 0.00011 0.00000 0.04793 0.04803 0.26507 D34 -2.03820 -0.00007 0.00000 0.03563 0.03567 -2.00253 D35 2.17079 0.00000 0.00000 0.04266 0.04270 2.21349 D36 0.23040 0.00011 0.00000 0.04958 0.04943 0.27983 D37 0.01056 -0.00010 0.00000 -0.02858 -0.02859 -0.01803 D38 1.36606 -0.00013 0.00000 -0.02824 -0.02832 1.33774 D39 -2.23506 -0.00006 0.00000 -0.02900 -0.02892 -2.26398 D40 2.25188 -0.00006 0.00000 -0.02556 -0.02565 2.22623 D41 -2.67580 -0.00009 0.00000 -0.02522 -0.02538 -2.70118 D42 0.00627 -0.00001 0.00000 -0.02597 -0.02598 -0.01972 D43 -1.34860 0.00004 0.00000 -0.03218 -0.03210 -1.38070 D44 0.00691 0.00001 0.00000 -0.03184 -0.03183 -0.02493 D45 2.68897 0.00008 0.00000 -0.03259 -0.03244 2.65653 D46 0.11442 0.00002 0.00000 -0.01959 -0.01964 0.09478 D47 -1.97296 -0.00005 0.00000 -0.00804 -0.00774 -1.98070 D48 1.60746 -0.00015 0.00000 -0.00159 -0.00148 1.60597 D49 -0.10254 -0.00004 0.00000 -0.02161 -0.02142 -0.12397 D50 1.97631 0.00002 0.00000 -0.00392 -0.00416 1.97215 D51 -1.60478 0.00010 0.00000 -0.00461 -0.00469 -1.60947 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.077575 0.001800 NO RMS Displacement 0.020690 0.001200 NO Predicted change in Energy=-2.190200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643192 0.671803 0.202705 2 6 0 -1.366437 -0.491571 0.223618 3 1 0 -1.143586 1.591796 -0.037333 4 1 0 -1.005768 -1.349939 0.749581 5 1 0 -2.431699 -0.465244 0.086692 6 6 0 0.753209 0.661414 0.213148 7 6 0 1.461534 -0.511093 0.242130 8 1 0 1.269588 1.574302 -0.020296 9 1 0 2.528260 -0.495673 0.115903 10 1 0 1.084679 -1.364648 0.766143 11 6 0 -0.632149 -1.487944 -1.610803 12 6 0 0.742792 -1.524944 -1.587995 13 1 0 -1.131718 -0.777928 -2.239468 14 1 0 -1.196294 -2.374286 -1.377934 15 1 0 1.245835 -2.433602 -1.315062 16 1 0 1.309391 -0.861216 -2.207729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370022 0.000000 3 H 1.074429 2.111439 0.000000 4 H 2.125554 1.069353 3.048283 0.000000 5 H 2.122521 1.074349 2.430233 1.804268 0.000000 6 C 1.396478 2.412961 2.127482 2.725308 3.380679 7 C 2.414678 2.828098 3.359597 2.654948 3.896604 8 H 2.126725 3.357968 2.413297 3.784328 4.227377 9 H 3.380628 3.896188 4.226519 3.690620 4.960139 10 H 2.729493 2.657925 3.788311 2.090565 3.692627 11 C 2.820185 2.212926 3.496023 2.393753 2.676899 12 C 3.154878 2.966251 3.959424 2.924441 3.742316 13 H 2.881768 2.490760 3.234985 3.045895 2.683047 14 H 3.476061 2.477607 4.186860 2.368947 2.704773 15 H 3.938982 3.600415 4.852396 3.241419 4.400409 16 H 3.460191 3.634301 4.092064 3.787413 4.406463 6 7 8 9 10 6 C 0.000000 7 C 1.370160 0.000000 8 H 1.074480 2.110588 0.000000 9 H 2.121112 1.074280 2.426438 0.000000 10 H 2.126171 1.070124 3.047967 1.806061 0.000000 11 C 3.140980 2.961606 3.940008 3.735546 2.934719 12 C 2.832735 2.212203 3.512907 2.674054 2.384229 13 H 3.411741 3.599234 4.027899 4.361523 3.780258 14 H 3.943042 3.627691 4.849237 4.430919 3.289266 15 H 3.486722 2.483428 4.211920 2.729074 2.345218 16 H 2.913485 2.479425 3.273866 2.649251 3.024543 11 12 13 14 15 11 C 0.000000 12 C 1.375627 0.000000 13 H 1.071872 2.120432 0.000000 14 H 1.076146 2.127337 1.815150 0.000000 15 H 2.123336 1.073874 3.041141 2.443658 0.000000 16 H 2.125720 1.070345 2.442735 3.042433 1.809224 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 -1.303761 -0.682767 -0.288836 2 6 0 -0.448723 -1.406765 0.499640 3 1 0 -1.847443 -1.186566 -1.066651 4 1 0 -0.140876 -1.037240 1.454730 5 1 0 -0.392790 -2.474377 0.393335 6 6 0 -1.284447 0.713572 -0.292898 7 6 0 -0.409023 1.421033 0.488428 8 1 0 -1.813748 1.226483 -1.074735 9 1 0 -0.323902 2.485222 0.368710 10 1 0 -0.113207 1.053133 1.448796 11 6 0 1.515910 -0.708083 -0.241373 12 6 0 1.546924 0.667003 -0.218362 13 1 0 1.385575 -1.218571 -1.174821 14 1 0 2.024923 -1.268733 0.523263 15 1 0 2.060515 1.174079 0.576813 16 1 0 1.459665 1.222611 -1.129034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4396149 3.6179046 2.3503197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4166578893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000291 0.000186 0.006697 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603158423 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 0.001179752 -0.000639789 0.000440670 2 6 -0.000029999 0.001450675 -0.000246746 3 1 0.000028122 -0.000031231 -0.000109051 4 1 0.000474503 -0.001186518 0.000118429 5 1 0.000077455 0.000123680 -0.000212448 6 6 -0.000809234 -0.000114836 -0.000422595 7 6 -0.000321561 0.001057793 0.000642240 8 1 -0.000029573 -0.000000440 -0.000146226 9 1 -0.000014184 -0.000130313 0.000077404 10 1 -0.000066609 -0.000583330 0.000034290 11 6 -0.000488132 -0.000617689 -0.001211593 12 6 -0.000425903 -0.000657132 0.000465626 13 1 -0.000334453 -0.000981665 0.000504446 14 1 0.000868263 0.001776400 0.000110298 15 1 0.000052228 0.000009447 0.000020310 16 1 -0.000160676 0.000524948 -0.000065053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776400 RMS 0.000599300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733286 RMS 0.000308260 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06381 0.00173 0.00894 0.01437 0.01667 Eigenvalues --- 0.01743 0.01983 0.02037 0.02297 0.02429 Eigenvalues --- 0.02557 0.02678 0.02945 0.03353 0.04393 Eigenvalues --- 0.04741 0.05240 0.05891 0.06751 0.06989 Eigenvalues --- 0.08227 0.08457 0.09245 0.10449 0.12438 Eigenvalues --- 0.14685 0.14989 0.18231 0.23120 0.24418 Eigenvalues --- 0.29608 0.32250 0.33835 0.34095 0.34374 Eigenvalues --- 0.36012 0.36052 0.37051 0.37060 0.59112 Eigenvalues --- 0.59655 0.65922 Eigenvectors required to have negative eigenvalues: R13 D45 D41 A21 D39 1 0.23789 0.22996 -0.22095 0.21353 0.21185 A20 D40 D23 A10 D4 1 -0.21097 -0.21077 0.20320 0.19484 -0.18728 RFO step: Lambda0=2.120404031D-06 Lambda=-1.04502527D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00899321 RMS(Int)= 0.00006770 Iteration 2 RMS(Cart)= 0.00006977 RMS(Int)= 0.00002429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58897 -0.00046 0.00000 -0.00014 -0.00014 2.58883 R2 2.03038 -0.00002 0.00000 0.00014 0.00014 2.03052 R3 2.63896 -0.00131 0.00000 -0.00518 -0.00519 2.63377 R4 2.02078 0.00090 0.00000 0.00391 0.00390 2.02469 R5 2.03023 -0.00005 0.00000 -0.00027 -0.00027 2.02996 R6 4.70685 -0.00010 0.00000 -0.01524 -0.01521 4.69165 R7 4.52354 0.00011 0.00000 -0.01911 -0.01913 4.50441 R8 4.47666 -0.00024 0.00000 -0.04177 -0.04178 4.43489 R9 2.58923 -0.00050 0.00000 -0.00054 -0.00055 2.58868 R10 2.03047 0.00002 0.00000 -0.00005 -0.00005 2.03043 R11 2.03009 -0.00003 0.00000 0.00000 0.00000 2.03010 R12 2.02224 0.00045 0.00000 -0.00010 -0.00010 2.02214 R13 4.68543 0.00014 0.00000 -0.00266 -0.00266 4.68277 R14 4.50554 0.00017 0.00000 -0.00747 -0.00748 4.49806 R15 2.59956 -0.00045 0.00000 0.00056 0.00057 2.60013 R16 2.02555 -0.00072 0.00000 -0.00349 -0.00348 2.02206 R17 2.03362 -0.00173 0.00000 -0.00588 -0.00586 2.02776 R18 2.02933 0.00002 0.00000 -0.00028 -0.00028 2.02905 R19 2.02266 0.00022 0.00000 0.00173 0.00174 2.02440 A1 2.07676 -0.00011 0.00000 -0.00095 -0.00094 2.07582 A2 2.11934 0.00015 0.00000 -0.00005 -0.00006 2.11928 A3 2.06434 -0.00004 0.00000 0.00030 0.00029 2.06463 A4 2.10724 -0.00007 0.00000 -0.00069 -0.00068 2.10656 A5 2.09519 -0.00006 0.00000 -0.00042 -0.00041 2.09478 A6 1.60359 0.00035 0.00000 0.01320 0.01322 1.61680 A7 2.00070 0.00019 0.00000 0.00262 0.00259 2.00329 A8 1.94155 -0.00032 0.00000 -0.00644 -0.00649 1.93506 A9 1.54101 -0.00020 0.00000 -0.01139 -0.01137 1.52964 A10 1.17442 -0.00006 0.00000 0.00259 0.00255 1.17697 A11 1.44873 -0.00035 0.00000 0.00767 0.00762 1.45635 A12 2.12170 -0.00018 0.00000 -0.00266 -0.00267 2.11903 A13 2.06305 0.00007 0.00000 0.00194 0.00195 2.06500 A14 2.07510 0.00013 0.00000 0.00083 0.00084 2.07594 A15 2.09274 -0.00005 0.00000 0.00111 0.00111 2.09384 A16 2.10699 0.00025 0.00000 0.00360 0.00362 2.11060 A17 1.63907 -0.00011 0.00000 -0.01167 -0.01171 1.62736 A18 2.00278 -0.00012 0.00000 -0.00253 -0.00255 2.00022 A19 1.51763 0.00003 0.00000 0.00607 0.00611 1.52374 A20 1.92793 -0.00012 0.00000 0.00116 0.00115 1.92908 A21 1.18168 0.00008 0.00000 0.00046 0.00042 1.18210 A22 1.71247 -0.00063 0.00000 -0.00128 -0.00129 1.71118 A23 2.05714 0.00029 0.00000 -0.00079 -0.00084 2.05630 A24 2.08677 0.00038 0.00000 0.01025 0.01027 2.09704 A25 2.09235 0.00005 0.00000 -0.00157 -0.00161 2.09074 A26 2.01326 -0.00030 0.00000 -0.00412 -0.00417 2.00909 A27 1.72935 0.00015 0.00000 -0.00235 -0.00240 1.72695 A28 1.30650 -0.00008 0.00000 -0.00138 -0.00136 1.30514 A29 2.04216 -0.00006 0.00000 0.00358 0.00357 2.04572 A30 2.08883 0.00013 0.00000 0.00151 0.00150 2.09033 A31 2.09765 -0.00019 0.00000 -0.00388 -0.00384 2.09381 A32 2.00853 0.00008 0.00000 0.00313 0.00312 2.01165 A33 1.09289 0.00005 0.00000 0.00100 0.00095 1.09384 A34 1.10173 0.00011 0.00000 -0.00164 -0.00169 1.10005 D1 -2.79288 -0.00027 0.00000 -0.00553 -0.00553 -2.79841 D2 -0.09284 -0.00007 0.00000 -0.00094 -0.00094 -0.09378 D3 1.46251 -0.00010 0.00000 -0.00648 -0.00645 1.45606 D4 0.58018 -0.00028 0.00000 -0.00206 -0.00204 0.57814 D5 -3.00297 -0.00008 0.00000 0.00253 0.00255 -3.00042 D6 -1.44762 -0.00011 0.00000 -0.00301 -0.00296 -1.45058 D7 0.00223 -0.00019 0.00000 -0.00443 -0.00442 -0.00219 D8 2.91081 -0.00007 0.00000 -0.00372 -0.00374 2.90707 D9 -2.90949 -0.00019 0.00000 -0.00083 -0.00080 -2.91029 D10 -0.00091 -0.00006 0.00000 -0.00012 -0.00012 -0.00103 D11 -1.75961 -0.00015 0.00000 -0.00310 -0.00310 -1.76271 D12 -2.13771 0.00010 0.00000 -0.00083 -0.00080 -2.13851 D13 1.80109 -0.00029 0.00000 -0.00678 -0.00680 1.79430 D14 1.42300 -0.00003 0.00000 -0.00451 -0.00450 1.41850 D15 0.08672 0.00003 0.00000 0.00894 0.00892 0.09563 D16 -0.29138 0.00029 0.00000 0.01121 0.01121 -0.28016 D17 1.96454 -0.00014 0.00000 -0.01692 -0.01689 1.94765 D18 -0.20231 -0.00013 0.00000 -0.02069 -0.02064 -0.22295 D19 -2.22402 -0.00021 0.00000 -0.01778 -0.01782 -2.24184 D20 2.05038 -0.00003 0.00000 -0.01073 -0.01072 2.03965 D21 -0.21381 -0.00020 0.00000 -0.02245 -0.02245 -0.23626 D22 2.99752 0.00011 0.00000 0.00255 0.00251 3.00004 D23 -0.58675 0.00026 0.00000 0.00758 0.00757 -0.57918 D24 1.44885 0.00013 0.00000 0.00218 0.00213 1.45098 D25 0.09051 -0.00001 0.00000 0.00170 0.00169 0.09220 D26 2.78942 0.00014 0.00000 0.00673 0.00674 2.79616 D27 -1.45817 0.00002 0.00000 0.00133 0.00131 -1.45686 D28 1.76862 -0.00007 0.00000 -0.00559 -0.00562 1.76300 D29 -1.79421 0.00008 0.00000 -0.00003 -0.00004 -1.79426 D30 -0.11363 0.00001 0.00000 0.00664 0.00665 -0.10698 D31 -1.91473 -0.00023 0.00000 -0.01476 -0.01477 -1.92950 D32 2.27775 -0.00018 0.00000 -0.01642 -0.01640 2.26135 D33 0.26507 -0.00005 0.00000 -0.01620 -0.01618 0.24890 D34 -2.00253 0.00011 0.00000 -0.01211 -0.01211 -2.01465 D35 2.21349 0.00001 0.00000 -0.01415 -0.01416 2.19933 D36 0.27983 -0.00005 0.00000 -0.01672 -0.01673 0.26311 D37 -0.01803 -0.00009 0.00000 0.00885 0.00884 -0.00919 D38 1.33774 -0.00010 0.00000 0.00603 0.00601 1.34375 D39 -2.26398 -0.00002 0.00000 0.00872 0.00872 -2.25526 D40 2.22623 0.00001 0.00000 0.01325 0.01323 2.23946 D41 -2.70118 0.00000 0.00000 0.01043 0.01040 -2.69078 D42 -0.01972 0.00008 0.00000 0.01312 0.01311 -0.00661 D43 -1.38070 0.00025 0.00000 0.02316 0.02317 -1.35753 D44 -0.02493 0.00024 0.00000 0.02034 0.02034 -0.00459 D45 2.65653 0.00032 0.00000 0.02303 0.02305 2.67959 D46 0.09478 0.00013 0.00000 0.01037 0.01041 0.10519 D47 -1.98070 0.00043 0.00000 0.00359 0.00363 -1.97707 D48 1.60597 0.00012 0.00000 -0.00633 -0.00631 1.59967 D49 -0.12397 0.00000 0.00000 0.00706 0.00709 -0.11688 D50 1.97215 -0.00001 0.00000 0.00345 0.00342 1.97557 D51 -1.60947 0.00009 0.00000 0.00572 0.00571 -1.60375 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.035862 0.001800 NO RMS Displacement 0.009003 0.001200 NO Predicted change in Energy=-5.163338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638413 0.672472 0.200444 2 6 0 -1.363126 -0.489962 0.217624 3 1 0 -1.137472 1.592714 -0.041735 4 1 0 -1.002255 -1.351793 0.741987 5 1 0 -2.427664 -0.461777 0.076612 6 6 0 0.755207 0.660223 0.213176 7 6 0 1.458587 -0.514818 0.245965 8 1 0 1.275034 1.571043 -0.020580 9 1 0 2.525870 -0.504951 0.123943 10 1 0 1.077319 -1.369753 0.764403 11 6 0 -0.634394 -1.491059 -1.608967 12 6 0 0.741124 -1.516880 -1.587410 13 1 0 -1.149094 -0.794248 -2.237058 14 1 0 -1.188173 -2.376161 -1.361288 15 1 0 1.253172 -2.421585 -1.318698 16 1 0 1.298719 -0.842239 -2.205116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369948 0.000000 3 H 1.074503 2.110860 0.000000 4 H 2.126805 1.071419 3.050021 0.000000 5 H 2.122092 1.074206 2.428896 1.807386 0.000000 6 C 1.393732 2.410453 2.125266 2.723330 3.377603 7 C 2.410216 2.821965 3.356187 2.646187 3.890301 8 H 2.125455 3.356244 2.412696 3.782926 4.225136 9 H 3.377109 3.890153 4.224657 3.680596 4.953948 10 H 2.726255 2.651183 3.785680 2.079772 3.685428 11 C 2.820434 2.206735 3.495563 2.383632 2.667660 12 C 3.145284 2.956447 3.948141 2.914226 3.731411 13 H 2.890238 2.482712 3.243018 3.034325 2.664272 14 H 3.469208 2.466032 4.182793 2.346840 2.696063 15 H 3.931803 3.596730 4.843595 3.236947 4.397305 16 H 3.439993 3.616516 4.067462 3.773532 4.385996 6 7 8 9 10 6 C 0.000000 7 C 1.369869 0.000000 8 H 1.074456 2.110819 0.000000 9 H 2.121518 1.074281 2.428010 0.000000 10 H 2.128006 1.070073 3.050176 1.804541 0.000000 11 C 3.143121 2.962159 3.942760 3.736663 2.928747 12 C 2.825259 2.209106 3.503611 2.671713 2.380273 13 H 3.427170 3.611577 4.047687 4.377600 3.781123 14 H 3.933864 3.612921 4.842035 4.416045 3.265558 15 H 3.477377 2.475102 4.198413 2.715596 2.340211 16 H 2.898436 2.478016 3.255255 2.654087 3.024125 11 12 13 14 15 11 C 0.000000 12 C 1.375929 0.000000 13 H 1.070028 2.125362 0.000000 14 H 1.073043 2.124072 1.808576 0.000000 15 H 2.124391 1.073727 3.043435 2.442139 0.000000 16 H 2.124450 1.071268 2.448492 3.041315 1.811669 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 -1.289807 -0.703531 -0.288305 2 6 0 -0.419008 -1.410950 0.497841 3 1 0 -1.823147 -1.217979 -1.066411 4 1 0 -0.113944 -1.033247 1.452941 5 1 0 -0.341709 -2.476892 0.389617 6 6 0 -1.296960 0.690176 -0.292572 7 6 0 -0.435128 1.410961 0.491173 8 1 0 -1.834596 1.194678 -1.074160 9 1 0 -0.368769 2.476963 0.375780 10 1 0 -0.127098 1.046480 1.448945 11 6 0 1.530081 -0.682398 -0.236966 12 6 0 1.527499 0.693480 -0.225390 13 1 0 1.418520 -1.212326 -1.159837 14 1 0 2.039365 -1.221112 0.538816 15 1 0 2.031638 1.220901 0.562367 16 1 0 1.419673 1.236106 -1.142748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4505013 3.6279849 2.3578014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6599536993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000707 -0.000386 -0.009326 Ang= 1.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603192994 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000675602 0.000319289 -0.000086646 2 6 0.000301188 -0.000331567 0.000174023 3 1 -0.000028612 -0.000020471 0.000042002 4 1 -0.000574821 0.000367569 -0.000103819 5 1 -0.000024173 -0.000021366 0.000147690 6 6 0.000478179 -0.000146840 0.000176324 7 6 0.000497266 0.000169409 -0.000287113 8 1 0.000016023 -0.000012934 0.000059653 9 1 0.000021973 0.000032318 -0.000036191 10 1 -0.000210770 -0.000166852 0.000553745 11 6 0.000406239 -0.000134951 0.000848891 12 6 0.000066562 0.000751787 -0.000598527 13 1 0.000054746 0.000319881 -0.000605800 14 1 -0.000160798 -0.000591642 -0.000046345 15 1 0.000008280 -0.000031476 -0.000231889 16 1 -0.000175682 -0.000502152 -0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848891 RMS 0.000333678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709616 RMS 0.000157995 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06390 0.00072 0.00826 0.01537 0.01720 Eigenvalues --- 0.01811 0.02031 0.02071 0.02262 0.02387 Eigenvalues --- 0.02538 0.02642 0.02966 0.03102 0.04478 Eigenvalues --- 0.04539 0.05240 0.06196 0.06934 0.07015 Eigenvalues --- 0.08180 0.08486 0.09257 0.10459 0.12414 Eigenvalues --- 0.14693 0.14985 0.18307 0.23327 0.24421 Eigenvalues --- 0.29737 0.32263 0.34045 0.34113 0.34381 Eigenvalues --- 0.36013 0.36055 0.37052 0.37060 0.59126 Eigenvalues --- 0.59648 0.65710 Eigenvectors required to have negative eigenvalues: R13 D45 D41 D39 A21 1 0.24136 0.23693 -0.21973 0.20760 0.20609 A20 D40 A10 R6 R14 1 -0.20515 -0.20420 0.20051 0.19901 0.19579 RFO step: Lambda0=5.607334733D-08 Lambda=-8.76679817D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03073452 RMS(Int)= 0.00091621 Iteration 2 RMS(Cart)= 0.00098144 RMS(Int)= 0.00034580 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00034580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58883 0.00014 0.00000 -0.00024 -0.00016 2.58866 R2 2.03052 -0.00001 0.00000 -0.00010 -0.00010 2.03042 R3 2.63377 0.00071 0.00000 0.00550 0.00553 2.63930 R4 2.02469 -0.00033 0.00000 -0.00767 -0.00758 2.01711 R5 2.02996 0.00000 0.00000 0.00069 0.00069 2.03064 R6 4.69165 0.00021 0.00000 -0.02025 -0.02031 4.67134 R7 4.50441 -0.00001 0.00000 -0.04027 -0.04096 4.46345 R8 4.43489 0.00007 0.00000 -0.07988 -0.07950 4.35538 R9 2.58868 0.00008 0.00000 0.00085 0.00080 2.58948 R10 2.03043 -0.00002 0.00000 0.00002 0.00002 2.03045 R11 2.03010 0.00003 0.00000 0.00008 0.00008 2.03018 R12 2.02214 0.00027 0.00000 0.00576 0.00563 2.02778 R13 4.68277 0.00012 0.00000 0.01719 0.01754 4.70031 R14 4.49806 0.00032 0.00000 0.00490 0.00475 4.50282 R15 2.60013 -0.00002 0.00000 -0.00101 -0.00104 2.59909 R16 2.02206 0.00046 0.00000 0.00653 0.00652 2.02858 R17 2.02776 0.00054 0.00000 0.00682 0.00728 2.03504 R18 2.02905 -0.00003 0.00000 0.00023 0.00023 2.02928 R19 2.02440 -0.00038 0.00000 -0.00493 -0.00499 2.01941 A1 2.07582 0.00001 0.00000 -0.00282 -0.00264 2.07318 A2 2.11928 -0.00006 0.00000 0.00591 0.00550 2.12478 A3 2.06463 0.00003 0.00000 -0.00280 -0.00266 2.06197 A4 2.10656 0.00011 0.00000 0.01310 0.01347 2.12003 A5 2.09478 -0.00001 0.00000 -0.00215 -0.00211 2.09267 A6 1.61680 -0.00010 0.00000 0.03017 0.03028 1.64709 A7 2.00329 -0.00014 0.00000 -0.00721 -0.00754 1.99575 A8 1.93506 0.00007 0.00000 -0.02829 -0.02893 1.90613 A9 1.52964 0.00010 0.00000 -0.01409 -0.01421 1.51544 A10 1.17697 0.00009 0.00000 0.02367 0.02306 1.20003 A11 1.45635 0.00025 0.00000 0.05364 0.05301 1.50936 A12 2.11903 0.00016 0.00000 0.00528 0.00475 2.12378 A13 2.06500 -0.00007 0.00000 -0.00397 -0.00378 2.06122 A14 2.07594 -0.00010 0.00000 -0.00174 -0.00145 2.07449 A15 2.09384 0.00005 0.00000 0.00063 0.00095 2.09479 A16 2.11060 -0.00012 0.00000 -0.00327 -0.00350 2.10710 A17 1.62736 0.00005 0.00000 -0.02381 -0.02368 1.60368 A18 2.00022 0.00005 0.00000 0.00259 0.00250 2.00272 A19 1.52374 0.00006 0.00000 0.01884 0.01896 1.54270 A20 1.92908 -0.00006 0.00000 0.00749 0.00715 1.93623 A21 1.18210 -0.00007 0.00000 -0.00645 -0.00676 1.17533 A22 1.71118 0.00043 0.00000 0.04329 0.04262 1.75381 A23 2.05630 -0.00016 0.00000 -0.02441 -0.02459 2.03172 A24 2.09704 -0.00032 0.00000 -0.00470 -0.00418 2.09286 A25 2.09074 0.00003 0.00000 -0.00356 -0.00334 2.08740 A26 2.00909 0.00020 0.00000 0.00762 0.00709 2.01618 A27 1.72695 -0.00010 0.00000 -0.02772 -0.02828 1.69867 A28 1.30514 0.00006 0.00000 0.01204 0.01218 1.31731 A29 2.04572 0.00011 0.00000 0.02146 0.02160 2.06733 A30 2.09033 -0.00006 0.00000 -0.00167 -0.00158 2.08876 A31 2.09381 0.00009 0.00000 0.00425 0.00441 2.09822 A32 2.01165 -0.00008 0.00000 -0.00452 -0.00461 2.00703 A33 1.09384 -0.00001 0.00000 0.01471 0.01367 1.10751 A34 1.10005 0.00002 0.00000 -0.01176 -0.01236 1.08768 D1 -2.79841 0.00013 0.00000 -0.00131 -0.00140 -2.79981 D2 -0.09378 0.00001 0.00000 0.00679 0.00698 -0.08680 D3 1.45606 0.00007 0.00000 0.00784 0.00788 1.46394 D4 0.57814 0.00019 0.00000 -0.00233 -0.00204 0.57610 D5 -3.00042 0.00008 0.00000 0.00577 0.00634 -2.99408 D6 -1.45058 0.00014 0.00000 0.00682 0.00724 -1.44334 D7 -0.00219 0.00005 0.00000 0.00662 0.00644 0.00425 D8 2.90707 -0.00004 0.00000 0.00424 0.00386 2.91092 D9 -2.91029 0.00012 0.00000 0.00562 0.00581 -2.90447 D10 -0.00103 0.00003 0.00000 0.00324 0.00323 0.00220 D11 -1.76271 0.00005 0.00000 0.00640 0.00675 -1.75596 D12 -2.13851 0.00003 0.00000 0.02412 0.02524 -2.11327 D13 1.79430 0.00013 0.00000 -0.00217 -0.00213 1.79217 D14 1.41850 0.00011 0.00000 0.01555 0.01636 1.43486 D15 0.09563 0.00003 0.00000 0.03232 0.03222 0.12785 D16 -0.28016 0.00002 0.00000 0.05003 0.05071 -0.22946 D17 1.94765 0.00006 0.00000 -0.05358 -0.05342 1.89423 D18 -0.22295 -0.00004 0.00000 -0.07413 -0.07367 -0.29662 D19 -2.24184 0.00006 0.00000 -0.05678 -0.05677 -2.29860 D20 2.03965 -0.00018 0.00000 -0.06517 -0.06524 1.97441 D21 -0.23626 -0.00002 0.00000 -0.07879 -0.07847 -0.31473 D22 3.00004 -0.00010 0.00000 0.00221 0.00195 3.00199 D23 -0.57918 -0.00012 0.00000 0.00274 0.00243 -0.57675 D24 1.45098 -0.00020 0.00000 -0.00588 -0.00634 1.44464 D25 0.09220 -0.00001 0.00000 0.00488 0.00484 0.09704 D26 2.79616 -0.00002 0.00000 0.00541 0.00533 2.80149 D27 -1.45686 -0.00010 0.00000 -0.00321 -0.00344 -1.46030 D28 1.76300 -0.00002 0.00000 -0.00500 -0.00523 1.75777 D29 -1.79426 -0.00003 0.00000 -0.00486 -0.00504 -1.79930 D30 -0.10698 0.00003 0.00000 0.02229 0.02222 -0.08475 D31 -1.92950 0.00011 0.00000 -0.03804 -0.03765 -1.96716 D32 2.26135 0.00006 0.00000 -0.03991 -0.03959 2.22176 D33 0.24890 -0.00001 0.00000 -0.05102 -0.05091 0.19799 D34 -2.01465 -0.00011 0.00000 -0.04896 -0.04869 -2.06333 D35 2.19933 -0.00007 0.00000 -0.05381 -0.05362 2.14571 D36 0.26311 0.00001 0.00000 -0.05205 -0.05225 0.21086 D37 -0.00919 0.00016 0.00000 0.04209 0.04228 0.03309 D38 1.34375 0.00017 0.00000 0.04064 0.04063 1.38439 D39 -2.25526 0.00003 0.00000 0.03467 0.03507 -2.22019 D40 2.23946 0.00011 0.00000 0.04388 0.04382 2.28328 D41 -2.69078 0.00012 0.00000 0.04243 0.04217 -2.64861 D42 -0.00661 -0.00001 0.00000 0.03646 0.03660 0.03000 D43 -1.35753 -0.00007 0.00000 0.04423 0.04457 -1.31296 D44 -0.00459 -0.00005 0.00000 0.04278 0.04292 0.03833 D45 2.67959 -0.00019 0.00000 0.03681 0.03735 2.71694 D46 0.10519 -0.00001 0.00000 0.03485 0.03453 0.13972 D47 -1.97707 -0.00020 0.00000 -0.00157 -0.00099 -1.97806 D48 1.59967 0.00001 0.00000 0.00071 0.00074 1.60041 D49 -0.11688 -0.00001 0.00000 0.02240 0.02265 -0.09423 D50 1.97557 0.00004 0.00000 0.00594 0.00556 1.98113 D51 -1.60375 -0.00009 0.00000 0.00083 0.00087 -1.60289 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.099642 0.001800 NO RMS Displacement 0.030488 0.001200 NO Predicted change in Energy=-4.642937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633098 0.679045 0.198853 2 6 0 -1.376971 -0.471193 0.210066 3 1 0 -1.117890 1.606342 -0.045164 4 1 0 -1.046002 -1.343803 0.728113 5 1 0 -2.439407 -0.423568 0.056238 6 6 0 0.763121 0.651351 0.220342 7 6 0 1.459218 -0.528625 0.248784 8 1 0 1.290854 1.559463 -0.006172 9 1 0 2.527536 -0.525363 0.135388 10 1 0 1.064261 -1.386046 0.758964 11 6 0 -0.629433 -1.515449 -1.590472 12 6 0 0.745747 -1.494141 -1.599964 13 1 0 -1.179561 -0.846976 -2.225183 14 1 0 -1.145495 -2.417681 -1.308759 15 1 0 1.292975 -2.386640 -1.360937 16 1 0 1.268589 -0.795490 -2.216795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369862 0.000000 3 H 1.074452 2.109128 0.000000 4 H 2.131319 1.067408 3.050653 0.000000 5 H 2.121049 1.074571 2.424299 1.799952 0.000000 6 C 1.396659 2.416652 2.126194 2.740693 3.382095 7 C 2.416349 2.837034 3.359460 2.677759 3.904790 8 H 2.125738 3.359705 2.409515 3.798555 4.225063 9 H 3.382932 3.905596 4.226806 3.713669 4.968616 10 H 2.731182 2.664181 3.789828 2.110911 3.700795 11 C 2.831519 2.211611 3.517407 2.361954 2.679527 12 C 3.140015 2.971290 3.937454 2.941582 3.746243 13 H 2.916044 2.471967 3.282539 2.997771 2.640335 14 H 3.482120 2.479763 4.217843 2.304769 2.741152 15 H 3.942223 3.642197 4.846383 3.304913 4.448900 16 H 3.409695 3.604693 4.022444 3.785559 4.365116 6 7 8 9 10 6 C 0.000000 7 C 1.370293 0.000000 8 H 1.074466 2.110322 0.000000 9 H 2.122506 1.074324 2.428152 0.000000 10 H 2.128799 1.073054 3.051688 1.808534 0.000000 11 C 3.148535 2.952820 3.956336 3.731663 2.899171 12 C 2.813708 2.204344 3.487379 2.669222 2.382788 13 H 3.464042 3.631117 4.100964 4.406619 3.772329 14 H 3.924273 3.574773 4.842541 4.376937 3.197307 15 H 3.465628 2.463952 4.172184 2.688397 2.355308 16 H 2.878972 2.487296 3.230039 2.681545 3.040666 11 12 13 14 15 11 C 0.000000 12 C 1.375377 0.000000 13 H 1.073478 2.125213 0.000000 14 H 1.076896 2.124740 1.818820 0.000000 15 H 2.123043 1.073846 3.038242 2.439225 0.000000 16 H 2.124408 1.068625 2.448705 3.046938 1.806889 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 -1.304831 -0.678081 -0.292793 2 6 0 -0.449940 -1.419363 0.479338 3 1 0 -1.851649 -1.169063 -1.076613 4 1 0 -0.125328 -1.077292 1.436926 5 1 0 -0.396433 -2.484518 0.347870 6 6 0 -1.283370 0.718349 -0.279469 7 6 0 -0.402231 1.417167 0.503441 8 1 0 -1.816560 1.240079 -1.052763 9 1 0 -0.319379 2.483233 0.399455 10 1 0 -0.091536 1.033262 1.456085 11 6 0 1.525382 -0.702712 -0.210397 12 6 0 1.529824 0.672021 -0.252239 13 1 0 1.429191 -1.265630 -1.119367 14 1 0 2.018141 -1.211779 0.600617 15 1 0 2.054237 1.225269 0.504103 16 1 0 1.410309 1.182159 -1.183601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4315842 3.6323263 2.3505732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4810271558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001275 -0.000684 0.008425 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724316. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603032359 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.001328631 -0.000915907 0.000321729 2 6 -0.000265876 0.001630560 -0.000791855 3 1 0.000034163 0.000056820 0.000076138 4 1 0.001608351 -0.000949199 0.002468474 5 1 0.000153283 0.000180782 -0.000277818 6 6 -0.001107513 -0.000044889 -0.000013893 7 6 -0.001987032 -0.000669659 0.001288539 8 1 0.000087030 0.000028603 0.000042275 9 1 -0.000106456 -0.000030828 -0.000083822 10 1 0.000836486 0.001361278 -0.000529449 11 6 -0.001680985 -0.000009843 -0.002474474 12 6 -0.000771625 -0.002193868 0.001055078 13 1 0.000664164 -0.001660075 0.001321495 14 1 0.000851883 0.001956094 -0.001678174 15 1 0.000065005 0.000161469 0.000642336 16 1 0.000290490 0.001098661 -0.001366580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474474 RMS 0.001092791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543689 RMS 0.000560995 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06059 0.00264 0.00878 0.01457 0.01550 Eigenvalues --- 0.01739 0.02026 0.02028 0.02223 0.02403 Eigenvalues --- 0.02514 0.02613 0.02925 0.03085 0.04463 Eigenvalues --- 0.04699 0.05214 0.06238 0.06965 0.07135 Eigenvalues --- 0.08100 0.08621 0.09300 0.10552 0.12536 Eigenvalues --- 0.14703 0.14987 0.18345 0.23733 0.24406 Eigenvalues --- 0.29551 0.32232 0.34072 0.34364 0.34424 Eigenvalues --- 0.36013 0.36069 0.37052 0.37060 0.59142 Eigenvalues --- 0.59658 0.65651 Eigenvectors required to have negative eigenvalues: R13 D45 R14 R6 D41 1 0.28035 0.22298 0.22020 0.21985 -0.20659 D39 A21 A20 R7 A10 1 0.20120 0.20090 -0.20036 0.19578 0.19351 RFO step: Lambda0=2.112480128D-06 Lambda=-3.36488351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02271616 RMS(Int)= 0.00049499 Iteration 2 RMS(Cart)= 0.00058704 RMS(Int)= 0.00020110 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58866 -0.00087 0.00000 0.00034 0.00040 2.58906 R2 2.03042 0.00002 0.00000 0.00002 0.00002 2.03044 R3 2.63930 -0.00203 0.00000 -0.00373 -0.00372 2.63558 R4 2.01711 0.00134 0.00000 0.00593 0.00599 2.02310 R5 2.03064 -0.00010 0.00000 -0.00054 -0.00054 2.03011 R6 4.67134 0.00019 0.00000 0.02402 0.02397 4.69531 R7 4.46345 0.00086 0.00000 0.04542 0.04506 4.50851 R8 4.35538 0.00073 0.00000 0.08252 0.08271 4.43809 R9 2.58948 -0.00074 0.00000 -0.00020 -0.00025 2.58923 R10 2.03045 0.00006 0.00000 0.00001 0.00001 2.03045 R11 2.03018 -0.00010 0.00000 -0.00004 -0.00004 2.03014 R12 2.02778 -0.00127 0.00000 -0.00338 -0.00345 2.02432 R13 4.70031 0.00076 0.00000 -0.00311 -0.00290 4.69741 R14 4.50282 -0.00012 0.00000 0.00656 0.00647 4.50929 R15 2.59909 -0.00069 0.00000 0.00095 0.00094 2.60003 R16 2.02858 -0.00210 0.00000 -0.00469 -0.00469 2.02389 R17 2.03504 -0.00254 0.00000 -0.00601 -0.00574 2.02930 R18 2.02928 0.00004 0.00000 -0.00016 -0.00016 2.02912 R19 2.01941 0.00109 0.00000 0.00357 0.00353 2.02294 A1 2.07318 0.00010 0.00000 0.00214 0.00224 2.07542 A2 2.12478 -0.00012 0.00000 -0.00434 -0.00457 2.12021 A3 2.06197 0.00005 0.00000 0.00214 0.00222 2.06420 A4 2.12003 -0.00032 0.00000 -0.01149 -0.01128 2.10876 A5 2.09267 -0.00014 0.00000 0.00102 0.00103 2.09370 A6 1.64709 0.00066 0.00000 -0.02341 -0.02328 1.62381 A7 1.99575 0.00044 0.00000 0.00532 0.00507 2.00082 A8 1.90613 -0.00049 0.00000 0.02704 0.02668 1.93281 A9 1.51544 -0.00016 0.00000 0.01203 0.01190 1.52733 A10 1.20003 -0.00023 0.00000 -0.02107 -0.02144 1.17860 A11 1.50936 -0.00092 0.00000 -0.04465 -0.04490 1.46446 A12 2.12378 -0.00040 0.00000 -0.00295 -0.00327 2.12051 A13 2.06122 0.00028 0.00000 0.00261 0.00273 2.06395 A14 2.07449 0.00016 0.00000 0.00068 0.00086 2.07534 A15 2.09479 -0.00026 0.00000 -0.00121 -0.00103 2.09377 A16 2.10710 0.00022 0.00000 0.00156 0.00140 2.10850 A17 1.60368 0.00014 0.00000 0.01781 0.01786 1.62154 A18 2.00272 -0.00006 0.00000 -0.00164 -0.00167 2.00105 A19 1.54270 -0.00025 0.00000 -0.01399 -0.01390 1.52880 A20 1.93623 0.00025 0.00000 -0.00236 -0.00253 1.93370 A21 1.17533 0.00023 0.00000 0.00233 0.00216 1.17750 A22 1.75381 -0.00128 0.00000 -0.03069 -0.03101 1.72279 A23 2.03172 0.00064 0.00000 0.02033 0.02015 2.05187 A24 2.09286 0.00077 0.00000 -0.00062 -0.00031 2.09255 A25 2.08740 -0.00001 0.00000 0.00299 0.00312 2.09052 A26 2.01618 -0.00062 0.00000 -0.00511 -0.00545 2.01073 A27 1.69867 0.00023 0.00000 0.02061 0.02031 1.71898 A28 1.31731 -0.00006 0.00000 -0.00789 -0.00783 1.30948 A29 2.06733 -0.00028 0.00000 -0.01265 -0.01256 2.05477 A30 2.08876 0.00020 0.00000 0.00137 0.00142 2.09018 A31 2.09822 -0.00025 0.00000 -0.00482 -0.00475 2.09347 A32 2.00703 0.00015 0.00000 0.00305 0.00302 2.01005 A33 1.10751 0.00012 0.00000 -0.01128 -0.01189 1.09561 A34 1.08768 -0.00018 0.00000 0.00658 0.00627 1.09395 D1 -2.79981 -0.00018 0.00000 0.00704 0.00700 -2.79281 D2 -0.08680 -0.00011 0.00000 -0.00569 -0.00557 -0.09236 D3 1.46394 0.00007 0.00000 -0.00515 -0.00514 1.45880 D4 0.57610 -0.00036 0.00000 0.00704 0.00721 0.58331 D5 -2.99408 -0.00029 0.00000 -0.00569 -0.00536 -2.99943 D6 -1.44334 -0.00010 0.00000 -0.00516 -0.00493 -1.44827 D7 0.00425 -0.00008 0.00000 -0.00388 -0.00397 0.00028 D8 2.91092 0.00009 0.00000 -0.00209 -0.00231 2.90861 D9 -2.90447 -0.00026 0.00000 -0.00389 -0.00378 -2.90825 D10 0.00220 -0.00009 0.00000 -0.00211 -0.00211 0.00009 D11 -1.75596 -0.00053 0.00000 -0.00850 -0.00829 -1.76425 D12 -2.11327 -0.00026 0.00000 -0.02173 -0.02104 -2.13431 D13 1.79217 -0.00047 0.00000 0.00428 0.00431 1.79648 D14 1.43486 -0.00021 0.00000 -0.00895 -0.00844 1.42643 D15 0.12785 -0.00022 0.00000 -0.02500 -0.02505 0.10280 D16 -0.22946 0.00005 0.00000 -0.03823 -0.03780 -0.26726 D17 1.89423 -0.00001 0.00000 0.04158 0.04172 1.93595 D18 -0.29662 0.00019 0.00000 0.05641 0.05677 -0.23985 D19 -2.29860 -0.00018 0.00000 0.04376 0.04377 -2.25484 D20 1.97441 0.00044 0.00000 0.04847 0.04843 2.02285 D21 -0.31473 0.00004 0.00000 0.06067 0.06087 -0.25385 D22 3.00199 0.00018 0.00000 -0.00164 -0.00179 3.00020 D23 -0.57675 -0.00008 0.00000 -0.00544 -0.00561 -0.58236 D24 1.44464 0.00040 0.00000 0.00426 0.00401 1.44865 D25 0.09704 0.00000 0.00000 -0.00369 -0.00370 0.09334 D26 2.80149 -0.00026 0.00000 -0.00748 -0.00752 2.79397 D27 -1.46030 0.00021 0.00000 0.00222 0.00209 -1.45821 D28 1.75777 0.00048 0.00000 0.00643 0.00631 1.76408 D29 -1.79930 0.00018 0.00000 0.00287 0.00278 -1.79651 D30 -0.08475 -0.00001 0.00000 -0.01576 -0.01578 -0.10054 D31 -1.96716 -0.00043 0.00000 0.02701 0.02722 -1.93993 D32 2.22176 -0.00017 0.00000 0.02876 0.02893 2.25069 D33 0.19799 -0.00004 0.00000 0.03666 0.03675 0.23475 D34 -2.06333 0.00022 0.00000 0.03524 0.03538 -2.02795 D35 2.14571 0.00007 0.00000 0.03849 0.03857 2.18429 D36 0.21086 -0.00010 0.00000 0.03792 0.03785 0.24871 D37 0.03309 -0.00059 0.00000 -0.03075 -0.03064 0.00246 D38 1.38439 -0.00053 0.00000 -0.02838 -0.02838 1.35600 D39 -2.22019 -0.00025 0.00000 -0.02856 -0.02834 -2.24853 D40 2.28328 -0.00032 0.00000 -0.03100 -0.03100 2.25227 D41 -2.64861 -0.00026 0.00000 -0.02864 -0.02875 -2.67736 D42 0.03000 0.00002 0.00000 -0.02882 -0.02871 0.00128 D43 -1.31296 -0.00014 0.00000 -0.03908 -0.03889 -1.35186 D44 0.03833 -0.00008 0.00000 -0.03672 -0.03664 0.00169 D45 2.71694 0.00020 0.00000 -0.03690 -0.03660 2.68034 D46 0.13972 0.00005 0.00000 -0.02688 -0.02703 0.11269 D47 -1.97806 0.00060 0.00000 -0.00063 -0.00028 -1.97835 D48 1.60041 0.00029 0.00000 0.00516 0.00518 1.60559 D49 -0.09423 0.00010 0.00000 -0.01642 -0.01627 -0.11051 D50 1.98113 -0.00007 0.00000 -0.00242 -0.00261 1.97852 D51 -1.60289 0.00022 0.00000 -0.00289 -0.00286 -1.60574 Item Value Threshold Converged? Maximum Force 0.002544 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.084025 0.001800 NO RMS Displacement 0.022943 0.001200 NO Predicted change in Energy=-1.755298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637391 0.674763 0.200755 2 6 0 -1.366944 -0.484800 0.217059 3 1 0 -1.132704 1.596769 -0.042215 4 1 0 -1.014944 -1.346973 0.745166 5 1 0 -2.431024 -0.451240 0.073193 6 6 0 0.757116 0.658114 0.215865 7 6 0 1.458646 -0.518409 0.247351 8 1 0 1.279218 1.568123 -0.016035 9 1 0 2.526186 -0.509955 0.127291 10 1 0 1.074204 -1.372685 0.766910 11 6 0 -0.633053 -1.498283 -1.605005 12 6 0 0.742699 -1.511478 -1.592083 13 1 0 -1.154331 -0.808632 -2.237207 14 1 0 -1.177331 -2.389094 -1.353224 15 1 0 1.264611 -2.413042 -1.331776 16 1 0 1.289487 -0.831952 -2.212747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370073 0.000000 3 H 1.074460 2.110692 0.000000 4 H 2.127521 1.070581 3.049500 0.000000 5 H 2.121620 1.074286 2.427610 1.805317 0.000000 6 C 1.394688 2.412028 2.125817 2.727769 3.378647 7 C 2.412302 2.825952 3.357517 2.655746 3.894146 8 H 2.125672 3.357231 2.412235 3.786871 4.225126 9 H 3.378931 3.894246 4.225458 3.690795 4.957853 10 H 2.728028 2.655161 3.787187 2.089419 3.690112 11 C 2.825406 2.210353 3.503043 2.385800 2.673079 12 C 3.146199 2.962710 3.947205 2.929011 3.737615 13 H 2.900233 2.484652 3.256442 3.033775 2.663762 14 H 3.477586 2.475495 4.196170 2.348537 2.713244 15 H 3.937106 3.611383 4.846511 3.262907 4.413652 16 H 3.436283 3.616780 4.059176 3.784825 4.383226 6 7 8 9 10 6 C 0.000000 7 C 1.370161 0.000000 8 H 1.074470 2.110730 0.000000 9 H 2.121753 1.074303 2.427731 0.000000 10 H 2.127990 1.071227 3.050146 1.806009 0.000000 11 C 3.146138 2.960841 3.947715 3.736098 2.925147 12 C 2.824183 2.209589 3.500818 2.672101 2.386212 13 H 3.438392 3.617307 4.062602 4.384777 3.782757 14 H 3.935682 3.606892 4.845851 4.408982 3.255375 15 H 3.476311 2.474050 4.192978 2.709647 2.350123 16 H 2.898598 2.485760 3.253615 2.666249 3.035967 11 12 13 14 15 11 C 0.000000 12 C 1.375875 0.000000 13 H 1.070994 2.123417 0.000000 14 H 1.073861 2.124565 1.811026 0.000000 15 H 2.124280 1.073764 3.040595 2.442153 0.000000 16 H 2.123559 1.070494 2.444052 3.041161 1.810131 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 -1.295752 -0.694497 -0.290938 2 6 0 -0.431531 -1.412574 0.493018 3 1 0 -1.832641 -1.201551 -1.071393 4 1 0 -0.126903 -1.045992 1.451643 5 1 0 -0.363075 -2.478569 0.378744 6 6 0 -1.292347 0.700187 -0.290001 7 6 0 -0.424514 1.413369 0.494586 8 1 0 -1.826895 1.210676 -1.069838 9 1 0 -0.351577 2.479269 0.382053 10 1 0 -0.120635 1.043418 1.452877 11 6 0 1.528968 -0.690720 -0.228807 12 6 0 1.531191 0.685151 -0.231500 13 1 0 1.422753 -1.226137 -1.150261 14 1 0 2.035972 -1.223330 0.553785 15 1 0 2.041291 1.218811 0.548227 16 1 0 1.425624 1.217911 -1.153986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441803 3.6227669 2.3534285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5224759026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000862 0.000972 -0.005194 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207357 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.000159226 -0.000146031 -0.000039632 2 6 0.000039589 0.000148356 0.000027584 3 1 0.000013473 0.000008307 -0.000020190 4 1 0.000103911 -0.000147682 0.000042941 5 1 -0.000002015 0.000006624 -0.000037333 6 6 -0.000087210 -0.000066965 -0.000024126 7 6 -0.000258456 -0.000129851 0.000199520 8 1 0.000012030 0.000001490 0.000003444 9 1 -0.000018100 0.000002689 -0.000020189 10 1 0.000116011 0.000237266 -0.000186704 11 6 -0.000052016 0.000179833 -0.000244192 12 6 -0.000165671 -0.000232653 0.000182152 13 1 -0.000064695 -0.000145236 0.000134928 14 1 0.000032655 0.000095727 -0.000005518 15 1 0.000017667 0.000026346 0.000083337 16 1 0.000153601 0.000161780 -0.000096023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258456 RMS 0.000119103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247107 RMS 0.000058537 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06587 0.00269 0.00962 0.01427 0.01566 Eigenvalues --- 0.01745 0.02030 0.02034 0.02207 0.02377 Eigenvalues --- 0.02519 0.02600 0.02903 0.03068 0.04441 Eigenvalues --- 0.04751 0.05198 0.06309 0.06989 0.07112 Eigenvalues --- 0.08089 0.08577 0.09279 0.10525 0.12530 Eigenvalues --- 0.14710 0.14991 0.18361 0.23725 0.24413 Eigenvalues --- 0.29728 0.32258 0.34116 0.34381 0.34659 Eigenvalues --- 0.36013 0.36078 0.37052 0.37061 0.59144 Eigenvalues --- 0.59665 0.65510 Eigenvectors required to have negative eigenvalues: R13 R14 R6 D45 D41 1 0.27908 0.22686 0.22628 0.22514 -0.20744 A20 A21 A10 A8 D39 1 -0.20181 0.20125 0.19641 -0.19322 0.19040 RFO step: Lambda0=5.363566147D-09 Lambda=-3.02172737D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137370 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58906 -0.00009 0.00000 -0.00013 -0.00013 2.58894 R2 2.03044 0.00001 0.00000 0.00003 0.00003 2.03047 R3 2.63558 -0.00021 0.00000 -0.00055 -0.00055 2.63503 R4 2.02310 0.00008 0.00000 0.00050 0.00050 2.02360 R5 2.03011 0.00001 0.00000 0.00002 0.00002 2.03013 R6 4.69531 -0.00003 0.00000 0.00090 0.00090 4.69621 R7 4.50851 0.00002 0.00000 -0.00051 -0.00051 4.50800 R8 4.43809 -0.00001 0.00000 -0.00167 -0.00167 4.43642 R9 2.58923 -0.00016 0.00000 -0.00040 -0.00040 2.58883 R10 2.03045 0.00001 0.00000 -0.00001 -0.00001 2.03045 R11 2.03014 -0.00002 0.00000 -0.00002 -0.00002 2.03012 R12 2.02432 -0.00025 0.00000 -0.00131 -0.00131 2.02301 R13 4.69741 0.00002 0.00000 -0.00101 -0.00101 4.69640 R14 4.50929 -0.00008 0.00000 -0.00113 -0.00113 4.50816 R15 2.60003 -0.00002 0.00000 0.00010 0.00010 2.60013 R16 2.02389 -0.00015 0.00000 -0.00042 -0.00042 2.02347 R17 2.02930 -0.00009 0.00000 -0.00009 -0.00009 2.02922 R18 2.02912 0.00001 0.00000 -0.00002 -0.00002 2.02910 R19 2.02294 0.00018 0.00000 0.00096 0.00096 2.02390 A1 2.07542 0.00001 0.00000 0.00005 0.00005 2.07547 A2 2.12021 0.00001 0.00000 0.00001 0.00001 2.12022 A3 2.06420 -0.00001 0.00000 0.00002 0.00002 2.06422 A4 2.10876 -0.00002 0.00000 0.00039 0.00039 2.10914 A5 2.09370 0.00000 0.00000 -0.00012 -0.00012 2.09359 A6 1.62381 0.00003 0.00000 -0.00095 -0.00095 1.62286 A7 2.00082 0.00003 0.00000 0.00017 0.00017 2.00099 A8 1.93281 -0.00001 0.00000 0.00009 0.00009 1.93290 A9 1.52733 -0.00004 0.00000 -0.00020 -0.00020 1.52713 A10 1.17860 -0.00004 0.00000 -0.00041 -0.00041 1.17819 A11 1.46446 -0.00007 0.00000 -0.00095 -0.00095 1.46352 A12 2.12051 -0.00005 0.00000 -0.00064 -0.00064 2.11986 A13 2.06395 0.00004 0.00000 0.00047 0.00047 2.06441 A14 2.07534 0.00002 0.00000 0.00022 0.00022 2.07556 A15 2.09377 -0.00002 0.00000 -0.00006 -0.00006 2.09371 A16 2.10850 0.00002 0.00000 0.00032 0.00032 2.10882 A17 1.62154 -0.00002 0.00000 0.00092 0.00092 1.62247 A18 2.00105 0.00000 0.00000 -0.00008 -0.00008 2.00097 A19 1.52880 -0.00005 0.00000 -0.00127 -0.00127 1.52753 A20 1.93370 0.00006 0.00000 -0.00021 -0.00021 1.93349 A21 1.17750 0.00002 0.00000 0.00048 0.00048 1.17798 A22 1.72279 -0.00014 0.00000 -0.00224 -0.00224 1.72055 A23 2.05187 0.00007 0.00000 0.00148 0.00148 2.05335 A24 2.09255 0.00011 0.00000 0.00201 0.00201 2.09456 A25 2.09052 -0.00003 0.00000 -0.00089 -0.00089 2.08963 A26 2.01073 -0.00005 0.00000 -0.00080 -0.00080 2.00993 A27 1.71898 0.00003 0.00000 0.00155 0.00155 1.72052 A28 1.30948 -0.00001 0.00000 -0.00159 -0.00159 1.30789 A29 2.05477 -0.00006 0.00000 -0.00124 -0.00124 2.05353 A30 2.09018 0.00001 0.00000 -0.00016 -0.00016 2.09002 A31 2.09347 0.00002 0.00000 0.00042 0.00042 2.09390 A32 2.01005 0.00000 0.00000 0.00014 0.00013 2.01018 A33 1.09561 -0.00002 0.00000 -0.00103 -0.00103 1.09459 A34 1.09395 -0.00003 0.00000 0.00040 0.00040 1.09435 D1 -2.79281 -0.00004 0.00000 -0.00142 -0.00142 -2.79423 D2 -0.09236 -0.00001 0.00000 -0.00022 -0.00022 -0.09258 D3 1.45880 -0.00004 0.00000 -0.00101 -0.00101 1.45779 D4 0.58331 -0.00008 0.00000 -0.00183 -0.00183 0.58148 D5 -2.99943 -0.00004 0.00000 -0.00063 -0.00063 -3.00006 D6 -1.44827 -0.00008 0.00000 -0.00142 -0.00142 -1.44969 D7 0.00028 0.00000 0.00000 0.00022 0.00022 0.00050 D8 2.90861 0.00003 0.00000 0.00046 0.00046 2.90908 D9 -2.90825 -0.00004 0.00000 -0.00019 -0.00019 -2.90844 D10 0.00009 -0.00001 0.00000 0.00005 0.00005 0.00014 D11 -1.76425 -0.00001 0.00000 0.00061 0.00061 -1.76364 D12 -2.13431 -0.00001 0.00000 -0.00001 -0.00001 -2.13431 D13 1.79648 -0.00004 0.00000 -0.00046 -0.00046 1.79602 D14 1.42643 -0.00004 0.00000 -0.00107 -0.00107 1.42535 D15 0.10280 0.00000 0.00000 -0.00033 -0.00033 0.10246 D16 -0.26726 0.00001 0.00000 -0.00095 -0.00095 -0.26821 D17 1.93595 -0.00003 0.00000 0.00067 0.00067 1.93662 D18 -0.23985 -0.00002 0.00000 0.00068 0.00068 -0.23916 D19 -2.25484 -0.00003 0.00000 0.00057 0.00057 -2.25427 D20 2.02285 0.00004 0.00000 0.00229 0.00229 2.02514 D21 -0.25385 -0.00004 0.00000 0.00055 0.00055 -0.25331 D22 3.00020 0.00002 0.00000 -0.00053 -0.00053 2.99967 D23 -0.58236 0.00002 0.00000 -0.00008 -0.00008 -0.58244 D24 1.44865 0.00009 0.00000 0.00041 0.00041 1.44906 D25 0.09334 -0.00001 0.00000 -0.00080 -0.00080 0.09254 D26 2.79397 -0.00002 0.00000 -0.00036 -0.00036 2.79361 D27 -1.45821 0.00005 0.00000 0.00014 0.00013 -1.45807 D28 1.76408 0.00002 0.00000 -0.00006 -0.00006 1.76402 D29 -1.79651 0.00001 0.00000 0.00036 0.00036 -1.79615 D30 -0.10054 -0.00001 0.00000 -0.00129 -0.00129 -0.10183 D31 -1.93993 -0.00002 0.00000 0.00213 0.00213 -1.93780 D32 2.25069 0.00000 0.00000 0.00226 0.00226 2.25295 D33 0.23475 0.00001 0.00000 0.00288 0.00288 0.23762 D34 -2.02795 0.00000 0.00000 0.00190 0.00190 -2.02605 D35 2.18429 0.00000 0.00000 0.00245 0.00245 2.18674 D36 0.24871 0.00000 0.00000 0.00292 0.00292 0.25163 D37 0.00246 -0.00008 0.00000 -0.00242 -0.00242 0.00004 D38 1.35600 -0.00008 0.00000 -0.00340 -0.00340 1.35260 D39 -2.24853 -0.00003 0.00000 -0.00239 -0.00239 -2.25092 D40 2.25227 -0.00004 0.00000 -0.00105 -0.00105 2.25122 D41 -2.67736 -0.00003 0.00000 -0.00203 -0.00204 -2.67940 D42 0.00128 0.00001 0.00000 -0.00102 -0.00102 0.00026 D43 -1.35186 0.00000 0.00000 -0.00046 -0.00046 -1.35232 D44 0.00169 0.00001 0.00000 -0.00145 -0.00145 0.00024 D45 2.68034 0.00005 0.00000 -0.00043 -0.00043 2.67990 D46 0.11269 0.00002 0.00000 -0.00019 -0.00019 0.11250 D47 -1.97835 0.00006 0.00000 -0.00017 -0.00017 -1.97852 D48 1.60559 0.00002 0.00000 -0.00067 -0.00067 1.60492 D49 -0.11051 0.00001 0.00000 -0.00123 -0.00123 -0.11173 D50 1.97852 0.00001 0.00000 0.00028 0.00028 1.97880 D51 -1.60574 0.00005 0.00000 0.00116 0.00116 -1.60458 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005703 0.001800 NO RMS Displacement 0.001374 0.001200 NO Predicted change in Energy=-1.508372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637224 0.674148 0.200434 2 6 0 -1.365984 -0.485827 0.217326 3 1 0 -1.133184 1.595802 -0.042630 4 1 0 -1.012872 -1.348444 0.744498 5 1 0 -2.430169 -0.452852 0.074010 6 6 0 0.757001 0.658436 0.215548 7 6 0 1.458453 -0.517878 0.247369 8 1 0 1.278930 1.568548 -0.016326 9 1 0 2.525928 -0.509411 0.126829 10 1 0 1.074584 -1.371620 0.766800 11 6 0 -0.633551 -1.496620 -1.606018 12 6 0 0.742214 -1.511841 -1.591384 13 1 0 -1.154804 -0.806997 -2.237897 14 1 0 -1.178610 -2.386954 -1.354431 15 1 0 1.262310 -2.413771 -1.328758 16 1 0 1.291423 -0.833492 -2.212070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370006 0.000000 3 H 1.074478 2.110675 0.000000 4 H 2.127908 1.070844 3.050021 0.000000 5 H 2.121500 1.074298 2.427501 1.805649 0.000000 6 C 1.394395 2.411722 2.125584 2.727600 3.378320 7 C 2.411430 2.824779 3.356833 2.654133 3.893027 8 H 2.125696 3.357174 2.412412 3.786826 4.225120 9 H 3.378130 3.893035 4.224895 3.688983 4.956701 10 H 2.726944 2.653851 3.786161 2.087704 3.688819 11 C 2.824095 2.209693 3.500984 2.385532 2.672036 12 C 3.145156 2.961188 3.946290 2.926323 3.736175 13 H 2.899506 2.485129 3.254706 3.034467 2.663999 14 H 3.475780 2.473825 4.193474 2.347653 2.710644 15 H 3.934705 3.607669 4.844502 3.257264 4.409916 16 H 3.436980 3.617271 4.060377 3.783681 4.384210 6 7 8 9 10 6 C 0.000000 7 C 1.369950 0.000000 8 H 1.074467 2.110672 0.000000 9 H 2.121519 1.074292 2.427634 0.000000 10 H 2.127409 1.070533 3.049530 1.805372 0.000000 11 C 3.145791 2.961327 3.947145 3.736261 2.926365 12 C 2.824062 2.209518 3.501095 2.671845 2.385615 13 H 3.438297 3.617907 4.062223 4.385006 3.783804 14 H 3.935203 3.607396 4.845206 4.409410 3.256901 15 H 3.475440 2.473269 4.193044 2.709622 2.347910 16 H 2.899101 2.485226 3.254418 2.664485 3.034842 11 12 13 14 15 11 C 0.000000 12 C 1.375927 0.000000 13 H 1.070774 2.124491 0.000000 14 H 1.073815 2.124037 1.810344 0.000000 15 H 2.124225 1.073756 3.041496 2.441202 0.000000 16 H 2.124280 1.070999 2.446507 3.041357 1.810628 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 -1.293102 -0.697938 -0.290811 2 6 0 -0.427083 -1.412724 0.494051 3 1 0 -1.828133 -1.207208 -1.071124 4 1 0 -0.122674 -1.044089 1.452252 5 1 0 -0.355564 -2.478628 0.380699 6 6 0 -1.294287 0.696457 -0.290626 7 6 0 -0.428935 1.412054 0.494135 8 1 0 -1.830228 1.205203 -1.070642 9 1 0 -0.358641 2.478071 0.381132 10 1 0 -0.124493 1.043614 1.452053 11 6 0 1.530322 -0.686998 -0.230262 12 6 0 1.529125 0.688929 -0.230477 13 1 0 1.425545 -1.222774 -1.151415 14 1 0 2.038456 -1.218903 0.552014 15 1 0 2.036381 1.222299 0.551289 16 1 0 1.423113 1.223732 -1.152316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455414 3.6240302 2.3546524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5556345428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 0.000028 -0.001385 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208348 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000051357 0.000033146 0.000071469 2 6 -0.000015287 -0.000014331 -0.000042203 3 1 -0.000009890 -0.000010196 0.000002914 4 1 0.000002650 0.000064797 -0.000002856 5 1 0.000003380 -0.000008011 -0.000004026 6 6 -0.000010088 0.000014062 -0.000015574 7 6 0.000144486 0.000110867 -0.000079731 8 1 -0.000007597 -0.000002975 -0.000017936 9 1 0.000004554 0.000002687 -0.000003870 10 1 -0.000082820 -0.000159075 0.000076241 11 6 0.000036995 -0.000128515 0.000070599 12 6 0.000012554 0.000124485 -0.000113659 13 1 0.000037810 0.000037171 -0.000005243 14 1 -0.000010100 0.000036068 -0.000013510 15 1 0.000004961 -0.000002545 -0.000024444 16 1 -0.000060250 -0.000097636 0.000101829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159075 RMS 0.000060222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153307 RMS 0.000026499 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07072 -0.00360 0.00923 0.01470 0.01567 Eigenvalues --- 0.01748 0.02025 0.02104 0.02241 0.02378 Eigenvalues --- 0.02511 0.02604 0.02944 0.03071 0.04561 Eigenvalues --- 0.04768 0.05198 0.06520 0.07007 0.07225 Eigenvalues --- 0.08106 0.08590 0.09305 0.10653 0.12597 Eigenvalues --- 0.14719 0.14995 0.18534 0.23981 0.24939 Eigenvalues --- 0.29875 0.32267 0.34132 0.34388 0.34860 Eigenvalues --- 0.36013 0.36090 0.37053 0.37061 0.59222 Eigenvalues --- 0.59672 0.65442 Eigenvectors required to have negative eigenvalues: R13 R14 R6 D45 D41 1 0.28481 0.23747 0.23618 0.22389 -0.20668 A20 A21 A10 A8 R7 1 -0.20014 0.19926 0.19507 -0.19448 0.18605 RFO step: Lambda0=6.924247543D-09 Lambda=-3.60069778D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08591644 RMS(Int)= 0.00634539 Iteration 2 RMS(Cart)= 0.00701258 RMS(Int)= 0.00235805 Iteration 3 RMS(Cart)= 0.00001473 RMS(Int)= 0.00235799 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00235799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 -0.00001 0.00000 -0.00130 -0.00188 2.58706 R2 2.03047 0.00000 0.00000 -0.00096 -0.00096 2.02951 R3 2.63503 0.00004 0.00000 0.00640 0.00639 2.64142 R4 2.02360 -0.00002 0.00000 -0.00781 -0.00875 2.01485 R5 2.03013 0.00000 0.00000 -0.00035 -0.00035 2.02978 R6 4.69621 0.00000 0.00000 0.03727 0.03788 4.73410 R7 4.50800 -0.00001 0.00000 -0.01251 -0.01657 4.49143 R8 4.43642 0.00001 0.00000 0.01239 0.01436 4.45078 R9 2.58883 0.00006 0.00000 0.00645 0.00700 2.59583 R10 2.03045 0.00000 0.00000 0.00048 0.00048 2.03093 R11 2.03012 0.00000 0.00000 0.00041 0.00041 2.03053 R12 2.02301 0.00015 0.00000 0.03288 0.03281 2.05583 R13 4.69640 -0.00004 0.00000 -0.10029 -0.09863 4.59777 R14 4.50816 0.00004 0.00000 -0.01193 -0.01331 4.49485 R15 2.60013 -0.00004 0.00000 -0.00747 -0.00751 2.59262 R16 2.02347 0.00003 0.00000 0.00685 0.00727 2.03074 R17 2.02922 -0.00003 0.00000 -0.00523 -0.00252 2.02670 R18 2.02910 0.00000 0.00000 0.00158 0.00158 2.03068 R19 2.02390 -0.00011 0.00000 -0.02731 -0.02677 1.99713 A1 2.07547 -0.00001 0.00000 -0.00049 0.00098 2.07645 A2 2.12022 -0.00001 0.00000 -0.01193 -0.01592 2.10431 A3 2.06422 0.00001 0.00000 0.00366 0.00460 2.06882 A4 2.10914 0.00000 0.00000 -0.01455 -0.01327 2.09587 A5 2.09359 0.00000 0.00000 0.01058 0.01182 2.10541 A6 1.62286 0.00000 0.00000 -0.07207 -0.07174 1.55112 A7 2.00099 0.00000 0.00000 0.00491 0.00313 2.00412 A8 1.93290 -0.00001 0.00000 0.03526 0.03108 1.96399 A9 1.52713 0.00001 0.00000 0.04284 0.04390 1.57102 A10 1.17819 0.00002 0.00000 -0.02067 -0.02416 1.15403 A11 1.46352 0.00000 0.00000 -0.08325 -0.08950 1.37401 A12 2.11986 0.00002 0.00000 0.01610 0.01405 2.13391 A13 2.06441 -0.00002 0.00000 -0.01093 -0.01051 2.05390 A14 2.07556 -0.00001 0.00000 -0.00693 -0.00579 2.06977 A15 2.09371 0.00001 0.00000 -0.00646 -0.00531 2.08840 A16 2.10882 -0.00001 0.00000 0.01294 0.01482 2.12364 A17 1.62247 0.00001 0.00000 0.08931 0.08788 1.71034 A18 2.00097 0.00001 0.00000 -0.00100 -0.00369 1.99728 A19 1.52753 0.00001 0.00000 -0.08006 -0.07750 1.45002 A20 1.93349 -0.00004 0.00000 -0.03213 -0.03637 1.89712 A21 1.17798 -0.00001 0.00000 0.00774 0.00206 1.18004 A22 1.72055 0.00004 0.00000 -0.06405 -0.06779 1.65276 A23 2.05335 -0.00003 0.00000 0.06513 0.06415 2.11750 A24 2.09456 -0.00003 0.00000 -0.02209 -0.01988 2.07468 A25 2.08963 0.00004 0.00000 0.02445 0.02446 2.11409 A26 2.00993 -0.00001 0.00000 -0.00076 -0.00162 2.00832 A27 1.72052 -0.00002 0.00000 0.07565 0.07218 1.79270 A28 1.30789 0.00000 0.00000 -0.04663 -0.04509 1.26280 A29 2.05353 0.00003 0.00000 -0.06555 -0.06803 1.98550 A30 2.09002 0.00001 0.00000 -0.00992 -0.00999 2.08003 A31 2.09390 0.00000 0.00000 0.03040 0.03355 2.12745 A32 2.01018 -0.00001 0.00000 -0.01332 -0.01544 1.99475 A33 1.09459 0.00002 0.00000 -0.04296 -0.04835 1.04624 A34 1.09435 0.00002 0.00000 0.04793 0.04155 1.13590 D1 -2.79423 0.00001 0.00000 -0.02339 -0.02408 -2.81831 D2 -0.09258 0.00000 0.00000 -0.01969 -0.01887 -0.11145 D3 1.45779 0.00001 0.00000 -0.01126 -0.00983 1.44795 D4 0.58148 0.00003 0.00000 0.01950 0.02139 0.60286 D5 -3.00006 0.00002 0.00000 0.02319 0.02660 -2.97346 D6 -1.44969 0.00004 0.00000 0.03163 0.03564 -1.41405 D7 0.00050 -0.00001 0.00000 -0.04618 -0.04683 -0.04634 D8 2.90908 -0.00002 0.00000 -0.05590 -0.05859 2.85049 D9 -2.90844 0.00002 0.00000 -0.00304 -0.00110 -2.90954 D10 0.00014 0.00000 0.00000 -0.01276 -0.01286 -0.01272 D11 -1.76364 0.00000 0.00000 -0.00135 0.00042 -1.76322 D12 -2.13431 -0.00001 0.00000 -0.05623 -0.05070 -2.18501 D13 1.79602 0.00000 0.00000 -0.00654 -0.00688 1.78914 D14 1.42535 0.00000 0.00000 -0.06143 -0.05801 1.36734 D15 0.10246 -0.00001 0.00000 -0.07737 -0.07750 0.02496 D16 -0.26821 -0.00001 0.00000 -0.13226 -0.12862 -0.39683 D17 1.93662 0.00002 0.00000 0.14109 0.13989 2.07651 D18 -0.23916 0.00002 0.00000 0.18167 0.18080 -0.05836 D19 -2.25427 0.00002 0.00000 0.15465 0.15311 -2.10116 D20 2.02514 0.00000 0.00000 0.14920 0.14776 2.17290 D21 -0.25331 0.00003 0.00000 0.18825 0.19034 -0.06296 D22 2.99967 -0.00001 0.00000 -0.02746 -0.03020 2.96947 D23 -0.58244 0.00002 0.00000 -0.01340 -0.01556 -0.59801 D24 1.44906 -0.00003 0.00000 0.01386 0.00968 1.45873 D25 0.09254 0.00000 0.00000 -0.01719 -0.01776 0.07477 D26 2.79361 0.00003 0.00000 -0.00313 -0.00313 2.79048 D27 -1.45807 -0.00002 0.00000 0.02413 0.02211 -1.43596 D28 1.76402 -0.00001 0.00000 0.01095 0.00900 1.77302 D29 -1.79615 0.00001 0.00000 0.02276 0.02224 -1.77391 D30 -0.10183 0.00001 0.00000 -0.08890 -0.08723 -0.18905 D31 -1.93780 0.00002 0.00000 0.15972 0.16013 -1.77767 D32 2.25295 0.00001 0.00000 0.17078 0.17395 2.42690 D33 0.23762 0.00000 0.00000 0.20813 0.20822 0.44584 D34 -2.02605 0.00000 0.00000 0.15687 0.15649 -1.86956 D35 2.18674 -0.00001 0.00000 0.18527 0.18634 2.37308 D36 0.25163 0.00001 0.00000 0.21595 0.21264 0.46427 D37 0.00004 0.00004 0.00000 -0.10431 -0.10397 -0.10394 D38 1.35260 0.00003 0.00000 -0.11656 -0.11777 1.23484 D39 -2.25092 0.00002 0.00000 -0.10256 -0.10137 -2.35229 D40 2.25122 0.00002 0.00000 -0.08766 -0.08863 2.16260 D41 -2.67940 0.00001 0.00000 -0.09991 -0.10242 -2.78182 D42 0.00026 0.00000 0.00000 -0.08590 -0.08602 -0.08576 D43 -1.35232 0.00001 0.00000 -0.08392 -0.08184 -1.43416 D44 0.00024 0.00000 0.00000 -0.09617 -0.09564 -0.09539 D45 2.67990 -0.00001 0.00000 -0.08217 -0.07924 2.60066 D46 0.11250 -0.00001 0.00000 -0.08195 -0.08420 0.02830 D47 -1.97852 -0.00002 0.00000 -0.02905 -0.02514 -2.00366 D48 1.60492 -0.00002 0.00000 -0.03938 -0.03855 1.56637 D49 -0.11173 -0.00001 0.00000 -0.09605 -0.09383 -0.20557 D50 1.97880 -0.00001 0.00000 -0.01855 -0.02257 1.95622 D51 -1.60458 -0.00001 0.00000 -0.00497 -0.00633 -1.61091 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.301573 0.001800 NO RMS Displacement 0.085982 0.001200 NO Predicted change in Energy=-9.696491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666792 0.654428 0.227853 2 6 0 -1.350434 -0.531669 0.226268 3 1 0 -1.194544 1.559364 -0.008755 4 1 0 -0.948374 -1.380973 0.730093 5 1 0 -2.416137 -0.548909 0.093210 6 6 0 0.730613 0.669510 0.199366 7 6 0 1.477012 -0.483429 0.222679 8 1 0 1.214528 1.590044 -0.071681 9 1 0 2.534785 -0.435782 0.039862 10 1 0 1.155681 -1.360815 0.779866 11 6 0 -0.630262 -1.419589 -1.624968 12 6 0 0.732199 -1.563191 -1.551936 13 1 0 -1.037939 -0.651575 -2.256447 14 1 0 -1.285944 -2.246567 -1.434161 15 1 0 1.143192 -2.496543 -1.213280 16 1 0 1.386859 -0.993077 -2.154669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369012 0.000000 3 H 1.073971 2.109966 0.000000 4 H 2.115276 1.066213 3.041723 0.000000 5 H 2.127523 1.074115 2.438750 1.803407 0.000000 6 C 1.397777 2.402980 2.131052 2.702804 3.376070 7 C 2.427065 2.827860 3.371020 2.635442 3.895852 8 H 2.122372 3.342075 2.410088 3.761373 4.217112 9 H 3.387329 3.890870 4.229759 3.674534 4.952501 10 H 2.772604 2.697140 3.830525 2.104740 3.726737 11 C 2.781336 2.175805 3.435800 2.376763 2.626703 12 C 3.169015 2.926330 3.980464 2.839926 3.694224 13 H 2.831102 2.505175 3.156722 3.075624 2.725960 14 H 3.400208 2.387898 4.065126 2.355250 2.547988 15 H 3.909159 3.485857 4.833867 3.065264 4.262513 16 H 3.550799 3.657121 4.217054 3.731706 4.439935 6 7 8 9 10 6 C 0.000000 7 C 1.373653 0.000000 8 H 1.074720 2.110647 0.000000 9 H 2.121826 1.074511 2.420638 0.000000 10 H 2.154039 1.087897 3.071834 1.818027 0.000000 11 C 3.089419 2.954794 3.856662 3.709051 2.996044 12 C 2.837607 2.206783 3.516629 2.655972 2.378570 13 H 3.302129 3.535437 3.856379 4.252523 3.812373 14 H 3.903641 3.672561 4.777896 4.477684 3.412917 15 H 3.491372 2.495204 4.243645 2.784534 2.294050 16 H 2.955729 2.433034 3.322807 2.538558 2.966509 11 12 13 14 15 11 C 0.000000 12 C 1.371953 0.000000 13 H 1.074621 2.112053 0.000000 14 H 1.072482 2.133957 1.811535 0.000000 15 H 2.115291 1.074592 3.041288 2.451933 0.000000 16 H 2.128679 1.056834 2.450842 3.038790 1.790529 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 -1.321197 -0.674428 -0.256630 2 6 0 -0.447570 -1.378825 0.527461 3 1 0 -1.869100 -1.193456 -1.020715 4 1 0 -0.120819 -0.975586 1.458826 5 1 0 -0.384965 -2.448476 0.452298 6 6 0 -1.264920 0.721322 -0.306588 7 6 0 -0.382435 1.447373 0.455641 8 1 0 -1.766587 1.212389 -1.120348 9 1 0 -0.261808 2.499217 0.272205 10 1 0 -0.094734 1.128989 1.455330 11 6 0 1.459108 -0.736125 -0.300575 12 6 0 1.567743 0.625222 -0.169472 13 1 0 1.277058 -1.150641 -1.275175 14 1 0 1.936479 -1.399816 0.393578 15 1 0 2.066316 1.030434 0.691908 16 1 0 1.553790 1.269709 -1.006933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471263 3.6700400 2.3754222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0799865160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.002109 -0.002130 0.017551 Ang= 2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724386. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601603572 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 0.006799238 0.000253590 -0.003532389 2 6 -0.001891144 -0.000168764 -0.001867281 3 1 0.000491804 0.000690227 0.000701875 4 1 0.000256068 -0.003608851 0.001765467 5 1 -0.000235790 0.001069097 0.001167415 6 6 -0.001864826 0.000513048 0.001850828 7 6 -0.005728434 -0.008382990 0.003563414 8 1 0.000616459 0.000055438 0.000946512 9 1 -0.000071432 0.000091320 0.001320830 10 1 0.002676486 0.011210496 -0.004922981 11 6 -0.006065433 0.005036628 -0.002199978 12 6 0.000670523 -0.009083420 0.010118481 13 1 -0.000751140 -0.002331078 0.001238656 14 1 0.001596504 -0.002112632 -0.001324563 15 1 -0.000193466 -0.000608394 -0.000945662 16 1 0.003694583 0.007376285 -0.007880623 ------------------------------------------------------------------- Cartesian Forces: Max 0.011210496 RMS 0.004002631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009117761 RMS 0.001771993 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06996 0.00296 0.00799 0.01356 0.01522 Eigenvalues --- 0.01753 0.02033 0.02102 0.02272 0.02390 Eigenvalues --- 0.02464 0.02627 0.02967 0.03125 0.04481 Eigenvalues --- 0.04927 0.05192 0.06567 0.06979 0.07228 Eigenvalues --- 0.08243 0.08407 0.09249 0.10657 0.12568 Eigenvalues --- 0.14620 0.14884 0.18624 0.23655 0.25884 Eigenvalues --- 0.30005 0.32215 0.34140 0.34338 0.34807 Eigenvalues --- 0.36010 0.36084 0.37053 0.37062 0.59216 Eigenvalues --- 0.59700 0.65435 Eigenvectors required to have negative eigenvalues: R13 R6 R14 D45 D41 1 -0.29745 -0.23539 -0.23103 -0.23030 0.20224 A10 A8 A21 A20 D39 1 -0.19944 0.19944 -0.19771 0.19731 -0.18465 RFO step: Lambda0=3.794747547D-05 Lambda=-2.54278085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04859340 RMS(Int)= 0.00188332 Iteration 2 RMS(Cart)= 0.00213906 RMS(Int)= 0.00071056 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00071056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58706 0.00369 0.00000 0.00337 0.00312 2.59017 R2 2.02951 0.00019 0.00000 0.00096 0.00096 2.03047 R3 2.64142 -0.00412 0.00000 -0.00659 -0.00669 2.63472 R4 2.01485 0.00272 0.00000 0.01080 0.01051 2.02536 R5 2.02978 0.00007 0.00000 0.00010 0.00010 2.02988 R6 4.73410 -0.00079 0.00000 -0.01987 -0.01964 4.71445 R7 4.49143 0.00011 0.00000 0.01475 0.01344 4.50487 R8 4.45078 0.00065 0.00000 0.00801 0.00866 4.45944 R9 2.59583 -0.00232 0.00000 -0.00727 -0.00712 2.58870 R10 2.03093 0.00009 0.00000 -0.00036 -0.00036 2.03056 R11 2.03053 -0.00029 0.00000 -0.00039 -0.00039 2.03014 R12 2.05583 -0.00912 0.00000 -0.03484 -0.03479 2.02104 R13 4.59777 0.00334 0.00000 0.06538 0.06583 4.66359 R14 4.49485 -0.00243 0.00000 -0.00050 -0.00084 4.49400 R15 2.59262 0.00401 0.00000 0.00624 0.00633 2.59895 R16 2.03074 -0.00182 0.00000 -0.00738 -0.00725 2.02349 R17 2.02670 0.00061 0.00000 0.00192 0.00271 2.02940 R18 2.03068 0.00016 0.00000 -0.00137 -0.00137 2.02931 R19 1.99713 0.00839 0.00000 0.02698 0.02718 2.02430 A1 2.07645 0.00013 0.00000 -0.00087 -0.00063 2.07582 A2 2.10431 0.00151 0.00000 0.01602 0.01468 2.11899 A3 2.06882 -0.00127 0.00000 -0.00486 -0.00476 2.06406 A4 2.09587 -0.00096 0.00000 0.00694 0.00735 2.10322 A5 2.10541 0.00025 0.00000 -0.00885 -0.00856 2.09684 A6 1.55112 0.00099 0.00000 0.03817 0.03839 1.58951 A7 2.00412 0.00052 0.00000 0.00009 -0.00038 2.00374 A8 1.96399 -0.00030 0.00000 -0.01917 -0.02043 1.94355 A9 1.57102 -0.00018 0.00000 -0.01833 -0.01799 1.55304 A10 1.15403 -0.00076 0.00000 0.01796 0.01696 1.17099 A11 1.37401 0.00043 0.00000 0.05740 0.05538 1.42939 A12 2.13391 -0.00050 0.00000 -0.01109 -0.01171 2.12220 A13 2.05390 0.00076 0.00000 0.00907 0.00921 2.06312 A14 2.06977 -0.00019 0.00000 0.00380 0.00413 2.07390 A15 2.08840 -0.00066 0.00000 0.00260 0.00289 2.09129 A16 2.12364 0.00009 0.00000 -0.01264 -0.01205 2.11159 A17 1.71034 -0.00018 0.00000 -0.04361 -0.04418 1.66616 A18 1.99728 -0.00026 0.00000 0.00406 0.00318 2.00046 A19 1.45002 0.00001 0.00000 0.04784 0.04875 1.49878 A20 1.89712 0.00203 0.00000 0.01898 0.01756 1.91469 A21 1.18004 0.00166 0.00000 0.01149 0.00972 1.18976 A22 1.65276 -0.00160 0.00000 0.03251 0.03167 1.68443 A23 2.11750 0.00138 0.00000 -0.03677 -0.03705 2.08045 A24 2.07468 -0.00002 0.00000 0.01414 0.01476 2.08944 A25 2.11409 -0.00160 0.00000 -0.02216 -0.02210 2.09199 A26 2.00832 0.00151 0.00000 0.00561 0.00533 2.01365 A27 1.79270 0.00078 0.00000 -0.03493 -0.03562 1.75708 A28 1.26280 0.00157 0.00000 0.03271 0.03306 1.29586 A29 1.98550 -0.00189 0.00000 0.03537 0.03416 2.01966 A30 2.08003 -0.00017 0.00000 0.00578 0.00576 2.08579 A31 2.12745 -0.00040 0.00000 -0.02558 -0.02466 2.10278 A32 1.99475 0.00054 0.00000 0.01250 0.01172 2.00647 A33 1.04624 -0.00037 0.00000 0.03320 0.03169 1.07793 A34 1.13590 -0.00133 0.00000 -0.01955 -0.02153 1.11438 D1 -2.81831 0.00021 0.00000 0.01572 0.01552 -2.80279 D2 -0.11145 -0.00018 0.00000 0.01094 0.01122 -0.10023 D3 1.44795 0.00019 0.00000 0.01248 0.01294 1.46089 D4 0.60286 -0.00108 0.00000 -0.02528 -0.02481 0.57805 D5 -2.97346 -0.00147 0.00000 -0.03006 -0.02911 -3.00257 D6 -1.41405 -0.00110 0.00000 -0.02852 -0.02739 -1.44144 D7 -0.04634 0.00070 0.00000 0.03549 0.03532 -0.01101 D8 2.85049 0.00100 0.00000 0.04456 0.04383 2.89431 D9 -2.90954 -0.00080 0.00000 -0.00594 -0.00537 -2.91491 D10 -0.01272 -0.00050 0.00000 0.00313 0.00314 -0.00958 D11 -1.76322 -0.00017 0.00000 0.00205 0.00260 -1.76062 D12 -2.18501 0.00036 0.00000 0.03058 0.03217 -2.15285 D13 1.78914 0.00024 0.00000 0.00884 0.00877 1.79791 D14 1.36734 0.00077 0.00000 0.03736 0.03834 1.40568 D15 0.02496 0.00036 0.00000 0.04166 0.04173 0.06670 D16 -0.39683 0.00089 0.00000 0.07018 0.07130 -0.32553 D17 2.07651 -0.00155 0.00000 -0.07586 -0.07616 2.00035 D18 -0.05836 -0.00089 0.00000 -0.09722 -0.09741 -0.15577 D19 -2.10116 -0.00132 0.00000 -0.08472 -0.08503 -2.18619 D20 2.17290 -0.00157 0.00000 -0.07991 -0.08008 2.09281 D21 -0.06296 -0.00101 0.00000 -0.10425 -0.10348 -0.16644 D22 2.96947 0.00074 0.00000 0.02174 0.02102 2.99049 D23 -0.59801 -0.00158 0.00000 0.00636 0.00582 -0.59219 D24 1.45873 0.00090 0.00000 -0.00931 -0.01055 1.44818 D25 0.07477 0.00031 0.00000 0.01192 0.01180 0.08657 D26 2.79048 -0.00202 0.00000 -0.00347 -0.00340 2.78709 D27 -1.43596 0.00047 0.00000 -0.01914 -0.01977 -1.45573 D28 1.77302 0.00112 0.00000 -0.00189 -0.00210 1.77092 D29 -1.77391 -0.00119 0.00000 -0.01660 -0.01638 -1.79030 D30 -0.18905 -0.00034 0.00000 0.04858 0.04966 -0.13939 D31 -1.77767 -0.00170 0.00000 -0.09183 -0.09161 -1.86927 D32 2.42690 -0.00104 0.00000 -0.10156 -0.10044 2.32646 D33 0.44584 -0.00081 0.00000 -0.12126 -0.12118 0.32466 D34 -1.86956 -0.00035 0.00000 -0.08567 -0.08594 -1.95549 D35 2.37308 -0.00012 0.00000 -0.10322 -0.10275 2.27033 D36 0.46427 -0.00162 0.00000 -0.12221 -0.12320 0.34106 D37 -0.10394 -0.00226 0.00000 0.04872 0.04860 -0.05533 D38 1.23484 -0.00006 0.00000 0.06872 0.06826 1.30310 D39 -2.35229 -0.00003 0.00000 0.05301 0.05318 -2.29912 D40 2.16260 -0.00177 0.00000 0.03544 0.03512 2.19771 D41 -2.78182 0.00043 0.00000 0.05544 0.05478 -2.72704 D42 -0.08576 0.00046 0.00000 0.03973 0.03969 -0.04607 D43 -1.43416 -0.00166 0.00000 0.03107 0.03164 -1.40253 D44 -0.09539 0.00054 0.00000 0.05107 0.05130 -0.04410 D45 2.60066 0.00058 0.00000 0.03536 0.03621 2.63687 D46 0.02830 0.00049 0.00000 0.04675 0.04619 0.07449 D47 -2.00366 0.00162 0.00000 0.01866 0.01967 -1.98399 D48 1.56637 0.00228 0.00000 0.03005 0.03014 1.59651 D49 -0.20557 0.00148 0.00000 0.05451 0.05509 -0.15047 D50 1.95622 0.00031 0.00000 0.01441 0.01333 1.96956 D51 -1.61091 0.00018 0.00000 -0.00160 -0.00198 -1.61289 Item Value Threshold Converged? Maximum Force 0.009118 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.170019 0.001800 NO RMS Displacement 0.048485 0.001200 NO Predicted change in Energy=-1.482135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647273 0.665488 0.210089 2 6 0 -1.359309 -0.505655 0.221955 3 1 0 -1.157647 1.581860 -0.022910 4 1 0 -0.981500 -1.366891 0.735987 5 1 0 -2.425494 -0.489991 0.092193 6 6 0 0.746959 0.668208 0.211185 7 6 0 1.466876 -0.496967 0.236992 8 1 0 1.253261 1.584796 -0.029929 9 1 0 2.531679 -0.470286 0.096961 10 1 0 1.108582 -1.353926 0.767135 11 6 0 -0.636198 -1.467224 -1.620610 12 6 0 0.736234 -1.542865 -1.574046 13 1 0 -1.106642 -0.738951 -2.249009 14 1 0 -1.227385 -2.336537 -1.401333 15 1 0 1.205538 -2.462376 -1.278343 16 1 0 1.336761 -0.907455 -2.193017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370661 0.000000 3 H 1.074481 2.111480 0.000000 4 H 2.125756 1.071772 3.049932 0.000000 5 H 2.123936 1.074167 2.431718 1.807912 0.000000 6 C 1.394236 2.411314 2.125344 2.721142 3.379356 7 C 2.412810 2.826238 3.358153 2.645809 3.895069 8 H 2.124798 3.355436 2.410920 3.780639 4.225269 9 H 3.377650 3.893156 4.223364 3.681668 4.957215 10 H 2.733378 2.665946 3.791939 2.090353 3.700219 11 C 2.810701 2.200580 3.481590 2.383873 2.662754 12 C 3.158172 2.948343 3.969473 2.884065 3.725778 13 H 2.868908 2.494780 3.216253 3.052895 2.698625 14 H 3.456207 2.450428 4.154365 2.359833 2.660041 15 H 3.928343 3.557822 4.849392 3.168715 4.353512 16 H 3.490768 3.641747 4.138614 3.763572 4.421654 6 7 8 9 10 6 C 0.000000 7 C 1.369883 0.000000 8 H 1.074527 2.109648 0.000000 9 H 2.120010 1.074303 2.423596 0.000000 10 H 2.128116 1.069488 3.048332 1.804206 0.000000 11 C 3.135070 2.969007 3.926212 3.738900 2.959462 12 C 2.841832 2.215310 3.526170 2.676996 2.378123 13 H 3.386515 3.586328 3.986635 4.337410 3.792431 14 H 3.940399 3.650639 4.838513 4.456269 3.335344 15 H 3.497077 2.495470 4.235613 2.760169 2.328529 16 H 2.934411 2.467868 3.301096 2.619722 3.002316 11 12 13 14 15 11 C 0.000000 12 C 1.375303 0.000000 13 H 1.070786 2.120859 0.000000 14 H 1.073914 2.124981 1.812571 0.000000 15 H 2.121194 1.073866 3.042788 2.439278 0.000000 16 H 2.129215 1.071215 2.449846 3.040375 1.808764 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 -1.290611 -0.710455 -0.276860 2 6 0 -0.409359 -1.406330 0.509183 3 1 0 -1.827507 -1.234915 -1.045751 4 1 0 -0.097437 -1.013204 1.456205 5 1 0 -0.330092 -2.473513 0.416055 6 6 0 -1.301376 0.683584 -0.297664 7 6 0 -0.441973 1.419508 0.474619 8 1 0 -1.838948 1.175620 -1.087301 9 1 0 -0.376519 2.482841 0.336177 10 1 0 -0.139616 1.076672 1.441494 11 6 0 1.519926 -0.683078 -0.263680 12 6 0 1.538716 0.690551 -0.198500 13 1 0 1.383913 -1.167814 -1.208727 14 1 0 2.036565 -1.260788 0.479709 15 1 0 2.037150 1.174428 0.620410 16 1 0 1.460559 1.277994 -1.090859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495186 3.6242723 2.3537860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5808822612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.001284 0.001392 -0.019735 Ang= -2.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724301. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603027277 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000334821 0.000004931 -0.000330188 2 6 0.001121014 -0.000237334 0.000446594 3 1 -0.000046555 -0.000010395 0.000069783 4 1 -0.000879788 0.000364179 -0.000261179 5 1 -0.000013658 0.000155414 0.000098493 6 6 0.000132210 -0.000098913 -0.000551258 7 6 0.000454195 0.000153503 -0.000097292 8 1 -0.000048042 0.000077155 0.000169200 9 1 0.000023831 -0.000144857 0.000131551 10 1 -0.000588301 -0.000551455 0.000735004 11 6 -0.000079496 0.000164419 0.000417474 12 6 0.001527523 0.000205308 -0.000352068 13 1 -0.000552156 -0.000452914 -0.000254122 14 1 0.000106486 0.000233121 -0.000063151 15 1 0.000165586 -0.000097706 -0.000156169 16 1 -0.000988029 0.000235545 -0.000002673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527523 RMS 0.000433750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588324 RMS 0.000183593 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07180 0.00231 0.01001 0.01498 0.01537 Eigenvalues --- 0.01768 0.02035 0.02117 0.02218 0.02329 Eigenvalues --- 0.02391 0.02647 0.02976 0.03150 0.04535 Eigenvalues --- 0.04844 0.05251 0.06486 0.07009 0.07198 Eigenvalues --- 0.08161 0.08472 0.09322 0.10718 0.12623 Eigenvalues --- 0.14730 0.14982 0.18734 0.23965 0.26133 Eigenvalues --- 0.30167 0.32305 0.34160 0.34406 0.34906 Eigenvalues --- 0.36013 0.36096 0.37055 0.37063 0.59264 Eigenvalues --- 0.59752 0.65421 Eigenvectors required to have negative eigenvalues: R13 R14 R6 D45 A20 1 -0.30237 -0.24763 -0.24198 -0.22860 0.19983 A21 D41 A8 A10 D39 1 -0.19879 0.19728 0.19504 -0.19479 -0.18198 RFO step: Lambda0=6.655668295D-07 Lambda=-4.47459645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04477299 RMS(Int)= 0.00171624 Iteration 2 RMS(Cart)= 0.00198188 RMS(Int)= 0.00064600 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00064600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59017 -0.00031 0.00000 -0.00240 -0.00247 2.58770 R2 2.03047 0.00000 0.00000 -0.00027 -0.00027 2.03021 R3 2.63472 0.00009 0.00000 -0.00003 0.00010 2.63482 R4 2.02536 -0.00055 0.00000 -0.00560 -0.00583 2.01953 R5 2.02988 0.00000 0.00000 0.00048 0.00048 2.03036 R6 4.71445 -0.00002 0.00000 -0.02070 -0.02035 4.69410 R7 4.50487 -0.00004 0.00000 -0.01097 -0.01189 4.49298 R8 4.45944 0.00005 0.00000 -0.04674 -0.04647 4.41297 R9 2.58870 0.00014 0.00000 0.00121 0.00142 2.59012 R10 2.03056 0.00001 0.00000 -0.00011 -0.00011 2.03045 R11 2.03014 0.00000 0.00000 -0.00003 -0.00003 2.03011 R12 2.02104 0.00054 0.00000 0.00809 0.00804 2.02908 R13 4.66359 0.00005 0.00000 0.03812 0.03836 4.70195 R14 4.49400 0.00031 0.00000 0.02323 0.02298 4.51698 R15 2.59895 0.00059 0.00000 0.00275 0.00262 2.60157 R16 2.02349 0.00001 0.00000 0.00050 0.00045 2.02394 R17 2.02940 -0.00020 0.00000 -0.00092 -0.00025 2.02915 R18 2.02931 0.00011 0.00000 0.00025 0.00025 2.02956 R19 2.02430 -0.00049 0.00000 -0.00488 -0.00473 2.01957 A1 2.07582 0.00003 0.00000 0.00119 0.00162 2.07744 A2 2.11899 -0.00013 0.00000 -0.00268 -0.00360 2.11538 A3 2.06406 0.00012 0.00000 0.00287 0.00319 2.06725 A4 2.10322 0.00024 0.00000 0.00902 0.00917 2.11239 A5 2.09684 -0.00014 0.00000 -0.00377 -0.00335 2.09349 A6 1.58951 -0.00009 0.00000 0.03639 0.03635 1.62587 A7 2.00374 -0.00011 0.00000 -0.00442 -0.00481 1.99893 A8 1.94355 0.00011 0.00000 -0.01374 -0.01475 1.92881 A9 1.55304 -0.00004 0.00000 -0.02815 -0.02793 1.52510 A10 1.17099 0.00001 0.00000 0.01107 0.01011 1.18110 A11 1.42939 0.00003 0.00000 0.04153 0.04017 1.46956 A12 2.12220 0.00009 0.00000 -0.00097 -0.00160 2.12060 A13 2.06312 -0.00010 0.00000 0.00139 0.00151 2.06463 A14 2.07390 0.00004 0.00000 0.00223 0.00255 2.07645 A15 2.09129 -0.00002 0.00000 0.00225 0.00268 2.09397 A16 2.11159 0.00012 0.00000 0.00086 0.00133 2.11293 A17 1.66616 -0.00031 0.00000 -0.05760 -0.05773 1.60843 A18 2.00046 -0.00007 0.00000 -0.00181 -0.00254 1.99792 A19 1.49878 0.00013 0.00000 0.03452 0.03511 1.53388 A20 1.91469 0.00012 0.00000 0.02510 0.02400 1.93869 A21 1.18976 -0.00031 0.00000 -0.01655 -0.01792 1.17184 A22 1.68443 0.00016 0.00000 0.04330 0.04184 1.72628 A23 2.08045 -0.00013 0.00000 -0.02487 -0.02499 2.05546 A24 2.08944 0.00002 0.00000 0.00142 0.00205 2.09150 A25 2.09199 0.00009 0.00000 0.00101 0.00123 2.09322 A26 2.01365 -0.00016 0.00000 -0.00492 -0.00539 2.00826 A27 1.75708 -0.00021 0.00000 -0.04409 -0.04540 1.71168 A28 1.29586 -0.00007 0.00000 0.00735 0.00813 1.30399 A29 2.01966 0.00043 0.00000 0.04272 0.04236 2.06202 A30 2.08579 0.00013 0.00000 0.00627 0.00622 2.09201 A31 2.10278 -0.00024 0.00000 -0.01269 -0.01182 2.09096 A32 2.00647 0.00008 0.00000 0.00782 0.00738 2.01385 A33 1.07793 -0.00002 0.00000 0.01531 0.01373 1.09165 A34 1.11438 -0.00017 0.00000 -0.02285 -0.02461 1.08977 D1 -2.80279 0.00009 0.00000 0.00668 0.00654 -2.79626 D2 -0.10023 0.00005 0.00000 0.00778 0.00798 -0.09226 D3 1.46089 -0.00005 0.00000 -0.00370 -0.00339 1.45750 D4 0.57805 -0.00003 0.00000 -0.00038 0.00019 0.57824 D5 -3.00257 -0.00006 0.00000 0.00071 0.00163 -3.00094 D6 -1.44144 -0.00017 0.00000 -0.01076 -0.00974 -1.45118 D7 -0.01101 0.00001 0.00000 0.00786 0.00768 -0.00333 D8 2.89431 0.00017 0.00000 0.02106 0.02029 2.91461 D9 -2.91491 -0.00009 0.00000 0.00106 0.00157 -2.91334 D10 -0.00958 0.00007 0.00000 0.01425 0.01418 0.00460 D11 -1.76062 0.00002 0.00000 -0.00233 -0.00179 -1.76241 D12 -2.15285 0.00010 0.00000 0.01880 0.02021 -2.13264 D13 1.79791 0.00007 0.00000 -0.00329 -0.00327 1.79464 D14 1.40568 0.00014 0.00000 0.01784 0.01873 1.42441 D15 0.06670 0.00012 0.00000 0.03981 0.03974 0.10644 D16 -0.32553 0.00019 0.00000 0.06094 0.06174 -0.26379 D17 2.00035 -0.00002 0.00000 -0.06895 -0.06918 1.93117 D18 -0.15577 -0.00028 0.00000 -0.09262 -0.09262 -0.24840 D19 -2.18619 -0.00016 0.00000 -0.07340 -0.07377 -2.25996 D20 2.09281 -0.00020 0.00000 -0.07578 -0.07614 2.01667 D21 -0.16644 -0.00028 0.00000 -0.09791 -0.09743 -0.26387 D22 2.99049 0.00008 0.00000 0.01472 0.01389 3.00438 D23 -0.59219 0.00014 0.00000 0.01771 0.01715 -0.57504 D24 1.44818 0.00011 0.00000 0.00753 0.00632 1.45450 D25 0.08657 -0.00006 0.00000 0.00156 0.00134 0.08791 D26 2.78709 0.00000 0.00000 0.00455 0.00459 2.79168 D27 -1.45573 -0.00003 0.00000 -0.00563 -0.00624 -1.46197 D28 1.77092 -0.00010 0.00000 -0.01135 -0.01221 1.75871 D29 -1.79030 -0.00003 0.00000 -0.00758 -0.00794 -1.79823 D30 -0.13939 0.00015 0.00000 0.04432 0.04431 -0.09508 D31 -1.86927 -0.00029 0.00000 -0.08325 -0.08289 -1.95217 D32 2.32646 -0.00029 0.00000 -0.08954 -0.08861 2.23786 D33 0.32466 -0.00027 0.00000 -0.10222 -0.10212 0.22254 D34 -1.95549 -0.00005 0.00000 -0.08100 -0.08048 -2.03598 D35 2.27033 -0.00022 0.00000 -0.09767 -0.09753 2.17280 D36 0.34106 -0.00023 0.00000 -0.10425 -0.10498 0.23609 D37 -0.05533 0.00036 0.00000 0.06626 0.06627 0.01094 D38 1.30310 0.00018 0.00000 0.05143 0.05104 1.35414 D39 -2.29912 0.00013 0.00000 0.05696 0.05734 -2.24177 D40 2.19771 0.00034 0.00000 0.07056 0.07015 2.26786 D41 -2.72704 0.00015 0.00000 0.05573 0.05492 -2.67212 D42 -0.04607 0.00011 0.00000 0.06126 0.06122 0.01515 D43 -1.40253 0.00020 0.00000 0.06321 0.06361 -1.33892 D44 -0.04410 0.00002 0.00000 0.04838 0.04838 0.00428 D45 2.63687 -0.00003 0.00000 0.05391 0.05468 2.69155 D46 0.07449 0.00010 0.00000 0.04335 0.04275 0.11724 D47 -1.98399 -0.00003 0.00000 0.00124 0.00253 -1.98146 D48 1.59651 0.00004 0.00000 0.00686 0.00719 1.60370 D49 -0.15047 0.00007 0.00000 0.04447 0.04536 -0.10511 D50 1.96956 -0.00004 0.00000 0.00939 0.00815 1.97771 D51 -1.61289 -0.00006 0.00000 0.01460 0.01418 -1.59871 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.167609 0.001800 NO RMS Displacement 0.044882 0.001200 NO Predicted change in Energy=-2.547899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636680 0.676153 0.195794 2 6 0 -1.363905 -0.483957 0.216048 3 1 0 -1.131953 1.597703 -0.048455 4 1 0 -1.011993 -1.345659 0.741140 5 1 0 -2.428362 -0.452290 0.073552 6 6 0 0.757366 0.655161 0.210942 7 6 0 1.455490 -0.523690 0.250514 8 1 0 1.282932 1.563831 -0.018367 9 1 0 2.523453 -0.519204 0.134208 10 1 0 1.068266 -1.379694 0.770355 11 6 0 -0.633192 -1.498029 -1.601122 12 6 0 0.743470 -1.504202 -1.594483 13 1 0 -1.159899 -0.816058 -2.237196 14 1 0 -1.174242 -2.388593 -1.341966 15 1 0 1.272979 -2.401485 -1.333758 16 1 0 1.280715 -0.818760 -2.213904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369351 0.000000 3 H 1.074340 2.111178 0.000000 4 H 2.127437 1.068688 3.049792 0.000000 5 H 2.120955 1.074419 2.428586 1.802743 0.000000 6 C 1.394286 2.407781 2.127251 2.723054 3.375527 7 C 2.412425 2.819886 3.359249 2.646662 3.888537 8 H 2.125734 3.354718 2.415310 3.782680 4.224559 9 H 3.379217 3.888379 4.228079 3.681138 4.952638 10 H 2.731936 2.650483 3.791610 2.080743 3.684023 11 C 2.820637 2.205537 3.499013 2.377582 2.668471 12 C 3.140677 2.959722 3.940714 2.926076 3.734886 13 H 2.901705 2.484012 3.258468 3.028669 2.660993 14 H 3.470785 2.467999 4.191123 2.335244 2.706617 15 H 3.931690 3.609982 4.840372 3.262065 4.413593 16 H 3.423130 3.607046 4.043443 3.777091 4.373101 6 7 8 9 10 6 C 0.000000 7 C 1.370632 0.000000 8 H 1.074469 2.111828 0.000000 9 H 2.122282 1.074287 2.429239 0.000000 10 H 2.133129 1.073741 3.054915 1.806293 0.000000 11 C 3.139021 2.956431 3.943555 3.732811 2.921107 12 C 2.814711 2.207348 3.491129 2.669632 2.390283 13 H 3.440024 3.621386 4.068721 4.390758 3.785204 14 H 3.925184 3.595740 4.838520 4.398483 3.241700 15 H 3.463385 2.463603 4.177808 2.694735 2.348032 16 H 2.885518 2.488165 3.239927 2.673530 3.043941 11 12 13 14 15 11 C 0.000000 12 C 1.376691 0.000000 13 H 1.071025 2.123543 0.000000 14 H 1.073779 2.126860 1.809560 0.000000 15 H 2.126312 1.073999 3.041163 2.447269 0.000000 16 H 2.121308 1.068712 2.440727 3.041622 1.811004 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 -1.294409 -0.693302 -0.294269 2 6 0 -0.433023 -1.408762 0.493928 3 1 0 -1.830457 -1.200824 -1.074833 4 1 0 -0.126560 -1.041414 1.449559 5 1 0 -0.364900 -2.475288 0.383219 6 6 0 -1.286608 0.700961 -0.292119 7 6 0 -0.421814 1.411097 0.499381 8 1 0 -1.821349 1.214464 -1.069840 9 1 0 -0.347461 2.477313 0.391005 10 1 0 -0.117211 1.039285 1.459533 11 6 0 1.525363 -0.692485 -0.224447 12 6 0 1.527536 0.684136 -0.238151 13 1 0 1.427124 -1.234323 -1.143063 14 1 0 2.026839 -1.221249 0.564180 15 1 0 2.034507 1.225871 0.538366 16 1 0 1.417197 1.206293 -1.164068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470815 3.6343883 2.3626493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7074059033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000496 0.000746 0.004049 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603161938 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.001354886 -0.000048508 0.000271719 2 6 -0.001856759 0.000263949 -0.001537498 3 1 0.000077290 0.000006173 -0.000001793 4 1 0.000672737 -0.000852838 0.001176813 5 1 0.000000317 0.000058488 -0.000030090 6 6 -0.000102107 0.000482213 0.001428949 7 6 -0.000651205 -0.001306097 -0.000200529 8 1 0.000159856 -0.000169472 -0.000246295 9 1 0.000043258 0.000209575 -0.000031848 10 1 0.000456276 0.002041584 -0.000970395 11 6 -0.000221111 0.000019352 -0.000344011 12 6 -0.001244002 -0.001202303 0.002104356 13 1 -0.000031159 0.000053461 0.000223327 14 1 0.000384827 -0.000300042 -0.000338108 15 1 -0.000156896 0.000089657 -0.000520744 16 1 0.001113791 0.000654808 -0.000983852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104356 RMS 0.000806730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437515 RMS 0.000352572 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07421 0.00286 0.00413 0.01493 0.01596 Eigenvalues --- 0.01731 0.01972 0.02058 0.02145 0.02312 Eigenvalues --- 0.02400 0.02656 0.02975 0.03126 0.04499 Eigenvalues --- 0.05055 0.05546 0.06347 0.07023 0.07336 Eigenvalues --- 0.08026 0.08583 0.09424 0.10812 0.12624 Eigenvalues --- 0.14751 0.15021 0.18913 0.24117 0.26279 Eigenvalues --- 0.30075 0.32291 0.34170 0.34393 0.35059 Eigenvalues --- 0.36014 0.36115 0.37055 0.37063 0.59293 Eigenvalues --- 0.59760 0.65387 Eigenvectors required to have negative eigenvalues: R13 R6 R14 D45 D41 1 -0.29437 -0.24302 -0.24101 -0.22417 0.20008 A21 A20 R7 A10 A8 1 -0.19930 0.19916 -0.19346 -0.19298 0.19219 RFO step: Lambda0=7.114529829D-07 Lambda=-9.59040204D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00793598 RMS(Int)= 0.00005188 Iteration 2 RMS(Cart)= 0.00005867 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58770 0.00107 0.00000 0.00139 0.00138 2.58908 R2 2.03021 -0.00003 0.00000 0.00025 0.00025 2.03045 R3 2.63482 -0.00022 0.00000 0.00021 0.00021 2.63503 R4 2.01953 0.00119 0.00000 0.00411 0.00410 2.02363 R5 2.03036 0.00001 0.00000 -0.00027 -0.00027 2.03009 R6 4.69410 -0.00018 0.00000 0.00144 0.00146 4.69556 R7 4.49298 0.00019 0.00000 0.01348 0.01346 4.50644 R8 4.41297 0.00013 0.00000 0.02350 0.02350 4.43647 R9 2.59012 -0.00037 0.00000 -0.00111 -0.00110 2.58902 R10 2.03045 -0.00001 0.00000 0.00001 0.00001 2.03046 R11 2.03011 0.00005 0.00000 0.00003 0.00003 2.03014 R12 2.02908 -0.00144 0.00000 -0.00555 -0.00555 2.02353 R13 4.70195 0.00035 0.00000 -0.00592 -0.00594 4.69602 R14 4.51698 -0.00058 0.00000 -0.00863 -0.00862 4.50836 R15 2.60157 -0.00017 0.00000 -0.00136 -0.00137 2.60020 R16 2.02394 0.00010 0.00000 -0.00063 -0.00064 2.02330 R17 2.02915 0.00000 0.00000 -0.00039 -0.00038 2.02877 R18 2.02956 -0.00028 0.00000 -0.00043 -0.00043 2.02914 R19 2.01957 0.00143 0.00000 0.00397 0.00399 2.02356 A1 2.07744 -0.00021 0.00000 -0.00204 -0.00202 2.07542 A2 2.11538 0.00056 0.00000 0.00496 0.00493 2.12031 A3 2.06725 -0.00037 0.00000 -0.00309 -0.00307 2.06417 A4 2.11239 -0.00062 0.00000 -0.00373 -0.00374 2.10864 A5 2.09349 0.00032 0.00000 0.00012 0.00014 2.09363 A6 1.62587 0.00035 0.00000 -0.00315 -0.00315 1.62272 A7 1.99893 0.00024 0.00000 0.00239 0.00239 2.00131 A8 1.92881 -0.00007 0.00000 0.00346 0.00345 1.93226 A9 1.52510 -0.00005 0.00000 0.00324 0.00324 1.52834 A10 1.18110 -0.00016 0.00000 -0.00216 -0.00218 1.17892 A11 1.46956 -0.00003 0.00000 -0.00595 -0.00596 1.46360 A12 2.12060 -0.00021 0.00000 -0.00015 -0.00018 2.12042 A13 2.06463 0.00026 0.00000 -0.00050 -0.00051 2.06411 A14 2.07645 -0.00013 0.00000 -0.00114 -0.00114 2.07531 A15 2.09397 -0.00005 0.00000 -0.00054 -0.00054 2.09343 A16 2.11293 -0.00030 0.00000 -0.00387 -0.00384 2.10909 A17 1.60843 0.00039 0.00000 0.01492 0.01493 1.62336 A18 1.99792 0.00018 0.00000 0.00302 0.00299 2.00090 A19 1.53388 -0.00008 0.00000 -0.00640 -0.00638 1.52750 A20 1.93869 0.00010 0.00000 -0.00595 -0.00597 1.93271 A21 1.17184 0.00050 0.00000 0.00668 0.00665 1.17849 A22 1.72628 -0.00012 0.00000 -0.00579 -0.00583 1.72044 A23 2.05546 0.00018 0.00000 -0.00212 -0.00211 2.05335 A24 2.09150 -0.00008 0.00000 0.00217 0.00218 2.09367 A25 2.09322 -0.00032 0.00000 -0.00296 -0.00295 2.09027 A26 2.00826 0.00037 0.00000 0.00184 0.00183 2.01009 A27 1.71168 0.00032 0.00000 0.00952 0.00948 1.72116 A28 1.30399 0.00041 0.00000 0.00401 0.00405 1.30804 A29 2.06202 -0.00066 0.00000 -0.00932 -0.00933 2.05269 A30 2.09201 -0.00018 0.00000 -0.00190 -0.00192 2.09009 A31 2.09096 0.00026 0.00000 0.00283 0.00285 2.09381 A32 2.01385 -0.00016 0.00000 -0.00360 -0.00361 2.01024 A33 1.09165 0.00005 0.00000 0.00331 0.00327 1.09492 A34 1.08977 0.00007 0.00000 0.00542 0.00537 1.09514 D1 -2.79626 0.00004 0.00000 0.00204 0.00205 -2.79421 D2 -0.09226 -0.00006 0.00000 -0.00058 -0.00057 -0.09283 D3 1.45750 0.00010 0.00000 0.00135 0.00136 1.45886 D4 0.57824 0.00017 0.00000 0.00329 0.00331 0.58155 D5 -3.00094 0.00007 0.00000 0.00067 0.00069 -3.00025 D6 -1.45118 0.00023 0.00000 0.00260 0.00262 -1.44856 D7 -0.00333 0.00010 0.00000 0.00307 0.00307 -0.00026 D8 2.91461 -0.00028 0.00000 -0.00628 -0.00629 2.90832 D9 -2.91334 0.00021 0.00000 0.00418 0.00420 -2.90914 D10 0.00460 -0.00017 0.00000 -0.00516 -0.00516 -0.00056 D11 -1.76241 -0.00006 0.00000 -0.00124 -0.00123 -1.76363 D12 -2.13264 0.00006 0.00000 -0.00217 -0.00215 -2.13478 D13 1.79464 0.00000 0.00000 0.00168 0.00169 1.79633 D14 1.42441 0.00012 0.00000 0.00075 0.00077 1.42518 D15 0.10644 -0.00001 0.00000 -0.00491 -0.00492 0.10152 D16 -0.26379 0.00010 0.00000 -0.00584 -0.00584 -0.26963 D17 1.93117 -0.00049 0.00000 0.00690 0.00688 1.93804 D18 -0.24840 0.00006 0.00000 0.01148 0.01149 -0.23690 D19 -2.25996 -0.00018 0.00000 0.00720 0.00720 -2.25276 D20 2.01667 -0.00006 0.00000 0.00955 0.00954 2.02621 D21 -0.26387 0.00002 0.00000 0.01290 0.01288 -0.25099 D22 3.00438 -0.00015 0.00000 -0.00453 -0.00456 2.99982 D23 -0.57504 -0.00056 0.00000 -0.00748 -0.00749 -0.58253 D24 1.45450 -0.00027 0.00000 -0.00573 -0.00576 1.44874 D25 0.08791 0.00019 0.00000 0.00479 0.00478 0.09269 D26 2.79168 -0.00022 0.00000 0.00184 0.00185 2.79353 D27 -1.46197 0.00006 0.00000 0.00360 0.00358 -1.45839 D28 1.75871 0.00034 0.00000 0.00543 0.00540 1.76411 D29 -1.79823 -0.00010 0.00000 0.00191 0.00190 -1.79633 D30 -0.09508 -0.00007 0.00000 -0.00737 -0.00739 -0.10247 D31 -1.95217 0.00012 0.00000 0.01540 0.01541 -1.93676 D32 2.23786 0.00018 0.00000 0.01640 0.01643 2.25429 D33 0.22254 0.00001 0.00000 0.01661 0.01661 0.23915 D34 -2.03598 -0.00026 0.00000 0.01163 0.01167 -2.02431 D35 2.17280 -0.00001 0.00000 0.01578 0.01575 2.18854 D36 0.23609 -0.00008 0.00000 0.01717 0.01715 0.25323 D37 0.01094 -0.00058 0.00000 -0.01156 -0.01156 -0.00063 D38 1.35414 0.00007 0.00000 -0.00166 -0.00168 1.35246 D39 -2.24177 -0.00015 0.00000 -0.00919 -0.00919 -2.25096 D40 2.26786 -0.00050 0.00000 -0.01796 -0.01797 2.24988 D41 -2.67212 0.00015 0.00000 -0.00806 -0.00809 -2.68022 D42 0.01515 -0.00007 0.00000 -0.01559 -0.01560 -0.00045 D43 -1.33892 -0.00048 0.00000 -0.01492 -0.01491 -1.35383 D44 0.00428 0.00017 0.00000 -0.00502 -0.00503 -0.00074 D45 2.69155 -0.00005 0.00000 -0.01254 -0.01253 2.67902 D46 0.11724 0.00005 0.00000 -0.00573 -0.00572 0.11152 D47 -1.98146 0.00013 0.00000 0.00290 0.00295 -1.97851 D48 1.60370 0.00029 0.00000 0.00124 0.00125 1.60495 D49 -0.10511 0.00010 0.00000 -0.00737 -0.00734 -0.11245 D50 1.97771 0.00018 0.00000 0.00048 0.00043 1.97814 D51 -1.59871 -0.00004 0.00000 -0.00640 -0.00642 -1.60514 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.030903 0.001800 NO RMS Displacement 0.007914 0.001200 NO Predicted change in Energy=-4.785538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637571 0.674241 0.200938 2 6 0 -1.366344 -0.485824 0.217093 3 1 0 -1.133656 1.596044 -0.041271 4 1 0 -1.012649 -1.348591 0.743658 5 1 0 -2.430577 -0.452784 0.074306 6 6 0 0.756664 0.658666 0.215614 7 6 0 1.458951 -0.517278 0.247136 8 1 0 1.278154 1.569000 -0.016403 9 1 0 2.526401 -0.507792 0.126360 10 1 0 1.075980 -1.371647 0.766759 11 6 0 -0.633561 -1.496830 -1.606054 12 6 0 0.742231 -1.513017 -1.591267 13 1 0 -1.153385 -0.806093 -2.237745 14 1 0 -1.179742 -2.386482 -1.355499 15 1 0 1.261738 -2.415273 -1.328520 16 1 0 1.291810 -0.835114 -2.211804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370082 0.000000 3 H 1.074470 2.110704 0.000000 4 H 2.127693 1.070858 3.049858 0.000000 5 H 2.121578 1.074277 2.427563 1.805830 0.000000 6 C 1.394399 2.411851 2.125554 2.727339 3.378432 7 C 2.411899 2.825630 3.357219 2.654509 3.893900 8 H 2.125520 3.357111 2.412090 3.786530 4.224989 9 H 3.378384 3.893864 4.224955 3.689562 4.957557 10 H 2.728015 2.655515 3.787162 2.088883 3.690494 11 C 2.824675 2.209744 3.502073 2.384708 2.672623 12 C 3.146419 2.961651 3.948126 2.925494 3.736969 13 H 2.899074 2.484784 3.255020 3.033624 2.664888 14 H 3.476273 2.473937 4.194024 2.347680 2.710741 15 H 3.935951 3.608116 4.846193 3.256466 4.410496 16 H 3.438312 3.617641 4.062589 3.782717 4.385048 6 7 8 9 10 6 C 0.000000 7 C 1.370052 0.000000 8 H 1.074473 2.110615 0.000000 9 H 2.121452 1.074303 2.427255 0.000000 10 H 2.127885 1.070804 3.049856 1.805568 0.000000 11 C 3.146008 2.961831 3.947272 3.736952 2.927190 12 C 2.825108 2.210184 3.502319 2.672823 2.385720 13 H 3.436973 3.616953 4.060518 4.383925 3.783776 14 H 3.935860 3.609026 4.845644 4.411448 3.259164 15 H 3.476859 2.474666 4.194801 2.711924 2.348160 16 H 2.900021 2.485024 3.255724 2.664276 3.034187 11 12 13 14 15 11 C 0.000000 12 C 1.375966 0.000000 13 H 1.070687 2.123920 0.000000 14 H 1.073579 2.124266 1.810161 0.000000 15 H 2.124316 1.073773 3.041212 2.441798 0.000000 16 H 2.124113 1.070821 2.445506 3.041147 1.810524 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 -1.294071 -0.697329 -0.290263 2 6 0 -0.427828 -1.412733 0.493922 3 1 0 -1.830290 -1.206348 -1.069913 4 1 0 -0.122454 -1.043728 1.451690 5 1 0 -0.357466 -2.478730 0.380914 6 6 0 -1.294107 0.697070 -0.290501 7 6 0 -0.428182 1.412897 0.493597 8 1 0 -1.829933 1.205741 -1.070652 9 1 0 -0.357789 2.478827 0.379730 10 1 0 -0.123447 1.045155 1.451993 11 6 0 1.529957 -0.688005 -0.230520 12 6 0 1.530339 0.687961 -0.229989 13 1 0 1.423649 -1.222293 -1.152260 14 1 0 2.038051 -1.221401 0.550441 15 1 0 2.038295 1.220397 0.551984 16 1 0 1.424741 1.223212 -1.151408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449850 3.6227837 2.3535247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5325846866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000283 -0.000084 -0.001553 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208263 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000136620 -0.000093387 -0.000003971 2 6 0.000150709 0.000037031 0.000106713 3 1 -0.000004819 -0.000004145 -0.000014594 4 1 -0.000047852 0.000060700 0.000006425 5 1 -0.000001882 -0.000029708 -0.000026686 6 6 0.000107453 -0.000089620 -0.000031582 7 6 -0.000020021 0.000059739 0.000069837 8 1 0.000004005 0.000000431 -0.000000748 9 1 -0.000006176 -0.000020506 -0.000028659 10 1 -0.000039393 0.000022238 -0.000013780 11 6 0.000251886 0.000077609 -0.000086939 12 6 -0.000153487 0.000024497 -0.000034733 13 1 -0.000056061 0.000047468 -0.000049956 14 1 -0.000061292 -0.000101023 0.000067388 15 1 0.000007539 0.000022467 0.000011770 16 1 0.000006009 -0.000013792 0.000029514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251886 RMS 0.000069863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152270 RMS 0.000031720 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07421 0.00289 0.00877 0.01440 0.01552 Eigenvalues --- 0.01654 0.01952 0.02081 0.02111 0.02285 Eigenvalues --- 0.02371 0.02660 0.02947 0.03116 0.04267 Eigenvalues --- 0.05078 0.05595 0.06440 0.07038 0.07368 Eigenvalues --- 0.08053 0.08469 0.09450 0.10840 0.12657 Eigenvalues --- 0.14754 0.14999 0.18935 0.24198 0.26551 Eigenvalues --- 0.30265 0.32301 0.34173 0.34396 0.35153 Eigenvalues --- 0.36014 0.36125 0.37055 0.37063 0.59331 Eigenvalues --- 0.59759 0.65287 Eigenvectors required to have negative eigenvalues: R13 R14 R6 D45 A21 1 0.30793 0.25447 0.24889 0.22451 0.19970 A20 D41 R7 A8 A10 1 -0.19793 -0.19728 0.19421 -0.18969 0.18885 RFO step: Lambda0=2.490954766D-08 Lambda=-6.11537418D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050903 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 -0.00012 0.00000 -0.00010 -0.00010 2.58897 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63503 0.00006 0.00000 0.00014 0.00014 2.63517 R4 2.02363 -0.00008 0.00000 -0.00025 -0.00025 2.02338 R5 2.03009 0.00000 0.00000 0.00002 0.00002 2.03011 R6 4.69556 0.00003 0.00000 0.00016 0.00016 4.69572 R7 4.50644 0.00003 0.00000 0.00156 0.00156 4.50800 R8 4.43647 0.00001 0.00000 0.00094 0.00094 4.43742 R9 2.58902 -0.00011 0.00000 -0.00009 -0.00009 2.58893 R10 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R11 2.03014 0.00000 0.00000 -0.00002 -0.00002 2.03012 R12 2.02353 -0.00003 0.00000 0.00001 0.00001 2.02354 R13 4.69602 -0.00001 0.00000 -0.00024 -0.00024 4.69577 R14 4.50836 0.00001 0.00000 -0.00024 -0.00024 4.50811 R15 2.60020 -0.00015 0.00000 -0.00006 -0.00006 2.60014 R16 2.02330 0.00004 0.00000 0.00028 0.00028 2.02359 R17 2.02877 0.00012 0.00000 0.00046 0.00046 2.02923 R18 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R19 2.02356 -0.00003 0.00000 -0.00005 -0.00005 2.02351 A1 2.07542 0.00000 0.00000 0.00008 0.00008 2.07550 A2 2.12031 -0.00002 0.00000 -0.00024 -0.00024 2.12007 A3 2.06417 0.00002 0.00000 0.00012 0.00012 2.06430 A4 2.10864 0.00002 0.00000 0.00021 0.00021 2.10885 A5 2.09363 0.00001 0.00000 0.00007 0.00007 2.09370 A6 1.62272 -0.00003 0.00000 -0.00040 -0.00040 1.62231 A7 2.00131 -0.00002 0.00000 -0.00027 -0.00027 2.00104 A8 1.93226 0.00004 0.00000 0.00099 0.00099 1.93325 A9 1.52834 -0.00002 0.00000 -0.00062 -0.00062 1.52772 A10 1.17892 -0.00001 0.00000 -0.00077 -0.00077 1.17815 A11 1.46360 0.00001 0.00000 -0.00061 -0.00061 1.46299 A12 2.12042 -0.00003 0.00000 -0.00035 -0.00035 2.12007 A13 2.06411 0.00002 0.00000 0.00015 0.00015 2.06427 A14 2.07531 0.00001 0.00000 0.00020 0.00020 2.07551 A15 2.09343 0.00002 0.00000 0.00029 0.00029 2.09372 A16 2.10909 -0.00001 0.00000 -0.00022 -0.00022 2.10887 A17 1.62336 -0.00002 0.00000 -0.00051 -0.00051 1.62285 A18 2.00090 0.00000 0.00000 0.00010 0.00010 2.00100 A19 1.52750 -0.00002 0.00000 -0.00017 -0.00017 1.52733 A20 1.93271 0.00001 0.00000 0.00036 0.00036 1.93307 A21 1.17849 -0.00001 0.00000 -0.00032 -0.00032 1.17818 A22 1.72044 -0.00001 0.00000 -0.00023 -0.00023 1.72021 A23 2.05335 -0.00001 0.00000 -0.00011 -0.00011 2.05324 A24 2.09367 0.00003 0.00000 0.00029 0.00029 2.09396 A25 2.09027 -0.00003 0.00000 -0.00029 -0.00029 2.08999 A26 2.01009 0.00001 0.00000 0.00023 0.00023 2.01032 A27 1.72116 -0.00002 0.00000 -0.00032 -0.00032 1.72085 A28 1.30804 -0.00001 0.00000 0.00017 0.00017 1.30821 A29 2.05269 0.00000 0.00000 0.00042 0.00042 2.05311 A30 2.09009 -0.00001 0.00000 -0.00005 -0.00005 2.09004 A31 2.09381 0.00003 0.00000 0.00012 0.00012 2.09393 A32 2.01024 -0.00001 0.00000 -0.00020 -0.00020 2.01004 A33 1.09492 -0.00002 0.00000 -0.00016 -0.00016 1.09477 A34 1.09514 0.00000 0.00000 -0.00031 -0.00032 1.09482 D1 -2.79421 0.00000 0.00000 0.00013 0.00013 -2.79408 D2 -0.09283 0.00001 0.00000 0.00008 0.00008 -0.09276 D3 1.45886 -0.00004 0.00000 -0.00087 -0.00087 1.45799 D4 0.58155 0.00000 0.00000 0.00030 0.00030 0.58185 D5 -3.00025 0.00000 0.00000 0.00024 0.00024 -3.00001 D6 -1.44856 -0.00004 0.00000 -0.00070 -0.00070 -1.44926 D7 -0.00026 0.00000 0.00000 0.00019 0.00019 -0.00007 D8 2.90832 0.00001 0.00000 0.00019 0.00019 2.90851 D9 -2.90914 0.00000 0.00000 0.00036 0.00036 -2.90878 D10 -0.00056 0.00001 0.00000 0.00036 0.00036 -0.00020 D11 -1.76363 0.00000 0.00000 -0.00017 -0.00017 -1.76381 D12 -2.13478 -0.00001 0.00000 -0.00007 -0.00007 -2.13485 D13 1.79633 -0.00001 0.00000 -0.00019 -0.00019 1.79614 D14 1.42518 -0.00003 0.00000 -0.00009 -0.00009 1.42509 D15 0.10152 0.00001 0.00000 0.00015 0.00015 0.10167 D16 -0.26963 -0.00001 0.00000 0.00025 0.00025 -0.26937 D17 1.93804 0.00001 0.00000 0.00000 0.00000 1.93804 D18 -0.23690 -0.00001 0.00000 -0.00035 -0.00035 -0.23725 D19 -2.25276 0.00001 0.00000 0.00005 0.00005 -2.25271 D20 2.02621 0.00002 0.00000 -0.00013 -0.00013 2.02608 D21 -0.25099 -0.00001 0.00000 -0.00024 -0.00024 -0.25123 D22 2.99982 0.00000 0.00000 -0.00002 -0.00002 2.99980 D23 -0.58253 0.00003 0.00000 0.00045 0.00045 -0.58207 D24 1.44874 0.00003 0.00000 0.00046 0.00046 1.44919 D25 0.09269 -0.00001 0.00000 -0.00001 -0.00001 0.09268 D26 2.79353 0.00001 0.00000 0.00046 0.00046 2.79399 D27 -1.45839 0.00002 0.00000 0.00046 0.00046 -1.45793 D28 1.76411 -0.00001 0.00000 -0.00022 -0.00022 1.76389 D29 -1.79633 0.00002 0.00000 0.00028 0.00028 -1.79606 D30 -0.10247 0.00000 0.00000 0.00030 0.00030 -0.10216 D31 -1.93676 0.00001 0.00000 -0.00034 -0.00034 -1.93710 D32 2.25429 -0.00001 0.00000 -0.00064 -0.00064 2.25365 D33 0.23915 -0.00001 0.00000 -0.00072 -0.00072 0.23843 D34 -2.02431 -0.00003 0.00000 -0.00092 -0.00092 -2.02523 D35 2.18854 -0.00002 0.00000 -0.00094 -0.00094 2.18760 D36 0.25323 -0.00001 0.00000 -0.00075 -0.00075 0.25248 D37 -0.00063 0.00000 0.00000 0.00027 0.00027 -0.00035 D38 1.35246 -0.00002 0.00000 0.00029 0.00029 1.35275 D39 -2.25096 -0.00001 0.00000 -0.00009 -0.00009 -2.25106 D40 2.24988 0.00000 0.00000 0.00011 0.00011 2.24999 D41 -2.68022 -0.00001 0.00000 0.00013 0.00013 -2.68009 D42 -0.00045 -0.00001 0.00000 -0.00026 -0.00026 -0.00071 D43 -1.35383 0.00003 0.00000 0.00073 0.00073 -1.35310 D44 -0.00074 0.00001 0.00000 0.00075 0.00075 0.00000 D45 2.67902 0.00002 0.00000 0.00036 0.00036 2.67938 D46 0.11152 0.00000 0.00000 0.00006 0.00006 0.11158 D47 -1.97851 -0.00001 0.00000 0.00025 0.00025 -1.97826 D48 1.60495 -0.00002 0.00000 -0.00021 -0.00021 1.60475 D49 -0.11245 0.00000 0.00000 0.00032 0.00032 -0.11213 D50 1.97814 0.00001 0.00000 0.00037 0.00037 1.97850 D51 -1.60514 0.00002 0.00000 0.00003 0.00003 -1.60511 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001887 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-2.933456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637507 0.674144 0.200639 2 6 0 -1.365965 -0.486046 0.217368 3 1 0 -1.133705 1.595720 -0.042193 4 1 0 -1.012422 -1.348376 0.744480 5 1 0 -2.430190 -0.453435 0.074322 6 6 0 0.756800 0.658582 0.215366 7 6 0 1.458652 -0.517553 0.247284 8 1 0 1.278431 1.568769 -0.016900 9 1 0 2.526103 -0.508786 0.126561 10 1 0 1.074981 -1.371633 0.766875 11 6 0 -0.633516 -1.496492 -1.606107 12 6 0 0.742244 -1.512360 -1.591202 13 1 0 -1.153787 -0.805762 -2.237695 14 1 0 -1.179376 -2.386515 -1.355125 15 1 0 1.261884 -2.414600 -1.328701 16 1 0 1.291817 -0.834431 -2.211671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370026 0.000000 3 H 1.074468 2.110702 0.000000 4 H 2.127654 1.070726 3.049798 0.000000 5 H 2.121580 1.074291 2.427650 1.805574 0.000000 6 C 1.394471 2.411702 2.125693 2.727267 3.378369 7 C 2.411679 2.824951 3.357087 2.653992 3.893214 8 H 2.125675 3.357078 2.412419 3.786481 4.225103 9 H 3.378349 3.893194 4.225118 3.688888 4.956878 10 H 2.727351 2.654137 3.786565 2.087653 3.689030 11 C 2.824183 2.209648 3.501113 2.385533 2.672049 12 C 3.145665 2.961214 3.946996 2.925945 3.736259 13 H 2.898645 2.484869 3.253883 3.034433 2.664351 14 H 3.475868 2.473728 4.193337 2.348179 2.710102 15 H 3.935341 3.607664 4.845267 3.256897 4.409768 16 H 3.437634 3.617376 4.061456 3.783185 4.384548 6 7 8 9 10 6 C 0.000000 7 C 1.370003 0.000000 8 H 1.074470 2.110690 0.000000 9 H 2.121573 1.074292 2.427654 0.000000 10 H 2.127716 1.070809 3.049862 1.805620 0.000000 11 C 3.145646 2.961511 3.946764 3.736429 2.926704 12 C 2.824339 2.209731 3.501325 2.672083 2.385591 13 H 3.436881 3.617046 4.060297 4.384005 3.783525 14 H 3.935458 3.608313 4.845196 4.410423 3.258066 15 H 3.476161 2.474113 4.193843 2.710749 2.348222 16 H 2.899282 2.484896 3.254622 2.663989 3.034360 11 12 13 14 15 11 C 0.000000 12 C 1.375932 0.000000 13 H 1.070837 2.124186 0.000000 14 H 1.073823 2.124265 1.810625 0.000000 15 H 2.124246 1.073764 3.041397 2.441565 0.000000 16 H 2.124133 1.070795 2.445911 3.041288 1.810378 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 -1.293641 -0.697489 -0.290583 2 6 0 -0.427668 -1.412472 0.494187 3 1 0 -1.829104 -1.206674 -1.070642 4 1 0 -0.123156 -1.043613 1.452138 5 1 0 -0.356635 -2.478443 0.381226 6 6 0 -1.293934 0.696982 -0.290733 7 6 0 -0.428331 1.412479 0.493935 8 1 0 -1.829468 1.205745 -1.071020 9 1 0 -0.357579 2.478435 0.380636 10 1 0 -0.123854 1.044039 1.452150 11 6 0 1.529888 -0.687756 -0.230591 12 6 0 1.529741 0.688176 -0.230119 13 1 0 1.423716 -1.222465 -1.152278 14 1 0 2.037968 -1.220778 0.550970 15 1 0 2.037667 1.220787 0.551742 16 1 0 1.424111 1.223446 -1.151493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453527 3.6237372 2.3544191 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5493564884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000033 -0.000074 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208533 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000010519 -0.000031515 0.000020140 2 6 -0.000011582 0.000074867 -0.000008193 3 1 -0.000000583 -0.000002800 -0.000006234 4 1 0.000018068 -0.000029437 0.000024293 5 1 0.000000098 -0.000002014 -0.000010674 6 6 -0.000007798 -0.000018674 -0.000000193 7 6 0.000007377 -0.000004500 0.000011614 8 1 0.000002465 -0.000002975 -0.000000397 9 1 -0.000001407 -0.000000352 -0.000007274 10 1 -0.000003281 0.000020287 -0.000007632 11 6 0.000062695 -0.000016913 0.000017583 12 6 -0.000074858 -0.000009107 -0.000048032 13 1 0.000006559 -0.000043043 0.000013270 14 1 0.000004092 0.000051020 -0.000021044 15 1 0.000003442 0.000005037 0.000009984 16 1 0.000005232 0.000010122 0.000012787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074867 RMS 0.000024375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063749 RMS 0.000011576 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07532 0.00083 0.00687 0.01386 0.01557 Eigenvalues --- 0.01721 0.02003 0.02065 0.02142 0.02241 Eigenvalues --- 0.02354 0.02643 0.02900 0.03045 0.04160 Eigenvalues --- 0.05099 0.05594 0.06602 0.07117 0.07383 Eigenvalues --- 0.08048 0.08354 0.09563 0.10905 0.12756 Eigenvalues --- 0.14767 0.15000 0.18976 0.24393 0.27007 Eigenvalues --- 0.30558 0.32305 0.34180 0.34393 0.35297 Eigenvalues --- 0.36014 0.36146 0.37056 0.37063 0.59364 Eigenvalues --- 0.59743 0.65081 Eigenvectors required to have negative eigenvalues: R13 R6 R14 D45 R7 1 0.30017 0.25106 0.24775 0.23209 0.22330 D41 A21 A20 D40 A10 1 -0.19788 0.19626 -0.19503 -0.18093 0.17934 RFO step: Lambda0=9.316988583D-09 Lambda=-3.60246122D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218916 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58897 -0.00004 0.00000 -0.00009 -0.00009 2.58888 R2 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R3 2.63517 -0.00001 0.00000 -0.00014 -0.00014 2.63503 R4 2.02338 0.00003 0.00000 0.00060 0.00060 2.02398 R5 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03010 R6 4.69572 0.00000 0.00000 -0.00160 -0.00160 4.69412 R7 4.50800 0.00001 0.00000 0.00259 0.00259 4.51060 R8 4.43742 0.00000 0.00000 0.00221 0.00221 4.43962 R9 2.58893 -0.00002 0.00000 0.00016 0.00016 2.58909 R10 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 R11 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03010 R12 2.02354 -0.00002 0.00000 -0.00017 -0.00017 2.02336 R13 4.69577 0.00000 0.00000 0.00079 0.00079 4.69656 R14 4.50811 0.00000 0.00000 0.00023 0.00023 4.50834 R15 2.60014 -0.00006 0.00000 -0.00018 -0.00018 2.59996 R16 2.02359 -0.00003 0.00000 -0.00048 -0.00048 2.02311 R17 2.02923 -0.00005 0.00000 -0.00062 -0.00062 2.02862 R18 2.02912 0.00000 0.00000 0.00001 0.00001 2.02913 R19 2.02351 0.00000 0.00000 0.00026 0.00026 2.02377 A1 2.07550 0.00000 0.00000 -0.00002 -0.00002 2.07548 A2 2.12007 0.00000 0.00000 -0.00004 -0.00004 2.12003 A3 2.06430 0.00000 0.00000 -0.00014 -0.00014 2.06415 A4 2.10885 -0.00001 0.00000 -0.00042 -0.00042 2.10843 A5 2.09370 0.00000 0.00000 0.00017 0.00017 2.09387 A6 1.62231 0.00001 0.00000 0.00163 0.00163 1.62394 A7 2.00104 0.00000 0.00000 0.00012 0.00012 2.00117 A8 1.93325 -0.00001 0.00000 0.00075 0.00075 1.93401 A9 1.52772 0.00000 0.00000 -0.00220 -0.00220 1.52552 A10 1.17815 0.00000 0.00000 -0.00096 -0.00096 1.17719 A11 1.46299 -0.00001 0.00000 -0.00016 -0.00017 1.46282 A12 2.12007 0.00001 0.00000 -0.00005 -0.00005 2.12002 A13 2.06427 0.00000 0.00000 0.00004 0.00004 2.06431 A14 2.07551 -0.00001 0.00000 -0.00009 -0.00009 2.07542 A15 2.09372 0.00000 0.00000 0.00017 0.00017 2.09389 A16 2.10887 -0.00001 0.00000 -0.00042 -0.00042 2.10846 A17 1.62285 0.00000 0.00000 -0.00228 -0.00228 1.62056 A18 2.00100 0.00000 0.00000 0.00030 0.00030 2.00130 A19 1.52733 0.00000 0.00000 0.00118 0.00118 1.52851 A20 1.93307 0.00000 0.00000 0.00121 0.00121 1.93428 A21 1.17818 0.00000 0.00000 -0.00072 -0.00072 1.17745 A22 1.72021 0.00001 0.00000 0.00221 0.00220 1.72241 A23 2.05324 0.00000 0.00000 -0.00147 -0.00147 2.05177 A24 2.09396 0.00000 0.00000 -0.00016 -0.00016 2.09380 A25 2.08999 0.00002 0.00000 0.00073 0.00073 2.09072 A26 2.01032 -0.00002 0.00000 -0.00092 -0.00092 2.00940 A27 1.72085 0.00000 0.00000 -0.00245 -0.00245 1.71839 A28 1.30821 0.00000 0.00000 0.00072 0.00072 1.30893 A29 2.05311 -0.00001 0.00000 0.00149 0.00149 2.05460 A30 2.09004 0.00000 0.00000 0.00046 0.00046 2.09049 A31 2.09393 0.00001 0.00000 -0.00020 -0.00020 2.09373 A32 2.01004 0.00000 0.00000 0.00006 0.00006 2.01010 A33 1.09477 0.00001 0.00000 0.00092 0.00092 1.09569 A34 1.09482 0.00000 0.00000 -0.00097 -0.00097 1.09385 D1 -2.79408 -0.00001 0.00000 0.00058 0.00058 -2.79351 D2 -0.09276 0.00000 0.00000 0.00028 0.00028 -0.09248 D3 1.45799 0.00001 0.00000 -0.00132 -0.00132 1.45667 D4 0.58185 0.00000 0.00000 0.00162 0.00162 0.58347 D5 -3.00001 0.00001 0.00000 0.00132 0.00132 -2.99869 D6 -1.44926 0.00001 0.00000 -0.00027 -0.00027 -1.44954 D7 -0.00007 0.00000 0.00000 0.00103 0.00103 0.00096 D8 2.90851 0.00000 0.00000 0.00052 0.00052 2.90904 D9 -2.90878 0.00001 0.00000 0.00205 0.00206 -2.90672 D10 -0.00020 0.00000 0.00000 0.00155 0.00155 0.00135 D11 -1.76381 0.00000 0.00000 -0.00078 -0.00078 -1.76458 D12 -2.13485 0.00000 0.00000 0.00034 0.00034 -2.13451 D13 1.79614 -0.00001 0.00000 -0.00051 -0.00051 1.79563 D14 1.42509 0.00000 0.00000 0.00060 0.00060 1.42570 D15 0.10167 0.00000 0.00000 0.00165 0.00165 0.10333 D16 -0.26937 0.00000 0.00000 0.00277 0.00277 -0.26661 D17 1.93804 -0.00001 0.00000 -0.00332 -0.00332 1.93473 D18 -0.23725 0.00000 0.00000 -0.00390 -0.00390 -0.24116 D19 -2.25271 0.00000 0.00000 -0.00326 -0.00326 -2.25596 D20 2.02608 0.00000 0.00000 -0.00321 -0.00321 2.02287 D21 -0.25123 0.00000 0.00000 -0.00386 -0.00386 -0.25509 D22 2.99980 -0.00001 0.00000 0.00003 0.00003 2.99983 D23 -0.58207 0.00000 0.00000 0.00023 0.00023 -0.58184 D24 1.44919 0.00000 0.00000 -0.00002 -0.00002 1.44917 D25 0.09268 0.00000 0.00000 0.00052 0.00052 0.09320 D26 2.79399 0.00000 0.00000 0.00072 0.00072 2.79471 D27 -1.45793 0.00000 0.00000 0.00047 0.00047 -1.45746 D28 1.76389 0.00000 0.00000 -0.00020 -0.00020 1.76369 D29 -1.79606 0.00000 0.00000 -0.00002 -0.00002 -1.79608 D30 -0.10216 0.00000 0.00000 0.00212 0.00212 -0.10005 D31 -1.93710 0.00000 0.00000 -0.00378 -0.00378 -1.94088 D32 2.25365 0.00000 0.00000 -0.00404 -0.00404 2.24962 D33 0.23843 0.00000 0.00000 -0.00499 -0.00499 0.23344 D34 -2.02523 -0.00001 0.00000 -0.00393 -0.00393 -2.02916 D35 2.18760 0.00000 0.00000 -0.00497 -0.00497 2.18264 D36 0.25248 0.00000 0.00000 -0.00523 -0.00524 0.24725 D37 -0.00035 0.00000 0.00000 0.00319 0.00319 0.00284 D38 1.35275 0.00000 0.00000 0.00267 0.00267 1.35543 D39 -2.25106 0.00001 0.00000 0.00345 0.00345 -2.24760 D40 2.24999 0.00001 0.00000 0.00303 0.00303 2.25303 D41 -2.68009 0.00000 0.00000 0.00252 0.00252 -2.67757 D42 -0.00071 0.00001 0.00000 0.00330 0.00330 0.00259 D43 -1.35310 0.00000 0.00000 0.00195 0.00195 -1.35115 D44 0.00000 -0.00001 0.00000 0.00144 0.00143 0.00144 D45 2.67938 0.00000 0.00000 0.00222 0.00222 2.68160 D46 0.11158 0.00000 0.00000 0.00166 0.00166 0.11324 D47 -1.97826 -0.00001 0.00000 -0.00006 -0.00005 -1.97831 D48 1.60475 -0.00001 0.00000 0.00057 0.00057 1.60532 D49 -0.11213 0.00000 0.00000 0.00229 0.00229 -0.10984 D50 1.97850 0.00000 0.00000 -0.00010 -0.00010 1.97840 D51 -1.60511 0.00001 0.00000 0.00075 0.00075 -1.60435 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008505 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-1.752817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637037 0.674501 0.200274 2 6 0 -1.366361 -0.485085 0.217308 3 1 0 -1.132220 1.596155 -0.044356 4 1 0 -1.014004 -1.346927 0.746658 5 1 0 -2.430322 -0.452053 0.072451 6 6 0 0.757172 0.657830 0.215789 7 6 0 1.458059 -0.518980 0.247618 8 1 0 1.279695 1.567555 -0.016258 9 1 0 2.525584 -0.511237 0.127551 10 1 0 1.072949 -1.372711 0.766529 11 6 0 -0.633200 -1.497909 -1.604833 12 6 0 0.742522 -1.510512 -1.592169 13 1 0 -1.155866 -0.809402 -2.236438 14 1 0 -1.177049 -2.388491 -1.352864 15 1 0 1.265165 -2.411577 -1.331573 16 1 0 1.289358 -0.829930 -2.212387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369979 0.000000 3 H 1.074475 2.110651 0.000000 4 H 2.127630 1.071045 3.049821 0.000000 5 H 2.121634 1.074285 2.427729 1.805910 0.000000 6 C 1.394396 2.411566 2.125542 2.727258 3.378240 7 C 2.411652 2.824786 3.356872 2.654361 3.892900 8 H 2.125628 3.357007 2.412248 3.786463 4.225034 9 H 3.378377 3.893067 4.224947 3.689221 4.956565 10 H 2.726861 2.653253 3.786088 2.087206 3.688124 11 C 2.824498 2.209872 3.501048 2.386905 2.671468 12 C 3.144888 2.961941 3.944840 2.929549 3.736072 13 H 2.899778 2.484020 3.254609 3.034455 2.661373 14 H 3.476459 2.474719 4.194235 2.349347 2.711459 15 H 3.935582 3.610447 4.844202 3.262995 4.412215 16 H 3.434420 3.615962 4.055895 3.785329 4.381700 6 7 8 9 10 6 C 0.000000 7 C 1.370086 0.000000 8 H 1.074465 2.110704 0.000000 9 H 2.121740 1.074283 2.427817 0.000000 10 H 2.127469 1.070717 3.049699 1.805707 0.000000 11 C 3.145633 2.960278 3.947127 3.735317 2.924034 12 C 2.823231 2.209060 3.499507 2.671197 2.385713 13 H 3.438880 3.617662 4.063382 4.385249 3.781896 14 H 3.934712 3.605609 4.844833 4.407403 3.253633 15 H 3.474714 2.472443 4.190913 2.707210 2.349089 16 H 2.897014 2.485313 3.251309 2.665545 3.035686 11 12 13 14 15 11 C 0.000000 12 C 1.375838 0.000000 13 H 1.070582 2.123797 0.000000 14 H 1.073497 2.124351 1.809606 0.000000 15 H 2.124441 1.073770 3.040910 2.442417 0.000000 16 H 2.124041 1.070931 2.445428 3.041555 1.810532 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 -1.294350 -0.695714 -0.291380 2 6 0 -0.429885 -1.412499 0.493325 3 1 0 -1.829122 -1.203315 -1.072953 4 1 0 -0.126951 -1.045162 1.452717 5 1 0 -0.359080 -2.478300 0.378687 6 6 0 -1.292866 0.698680 -0.290153 7 6 0 -0.426051 1.412284 0.495046 8 1 0 -1.827561 1.208930 -1.070038 9 1 0 -0.353828 2.478260 0.382962 10 1 0 -0.121903 1.042039 1.452568 11 6 0 1.529443 -0.689051 -0.228611 12 6 0 1.529739 0.686783 -0.231920 13 1 0 1.424523 -1.225985 -1.148850 14 1 0 2.036635 -1.220605 0.554078 15 1 0 2.038480 1.221802 0.547773 16 1 0 1.422626 1.219435 -1.154797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454484 3.6245578 2.3549704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5623414841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000042 0.000552 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207734 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000007775 0.000044870 -0.000064014 2 6 0.000043726 -0.000203626 0.000058662 3 1 -0.000005148 0.000008931 0.000033103 4 1 -0.000064179 0.000102605 -0.000149970 5 1 -0.000000697 0.000007595 0.000037887 6 6 0.000061830 0.000005743 0.000005853 7 6 -0.000036336 0.000080775 -0.000049834 8 1 -0.000000944 0.000005575 0.000002879 9 1 0.000001201 0.000011341 0.000017293 10 1 0.000024785 -0.000062927 0.000018666 11 6 0.000014200 0.000115079 -0.000012415 12 6 0.000109854 0.000035730 0.000074601 13 1 -0.000065170 0.000148743 -0.000088326 14 1 -0.000031042 -0.000205838 0.000083770 15 1 -0.000021589 -0.000001442 -0.000007204 16 1 -0.000038265 -0.000093154 0.000039047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205838 RMS 0.000070953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198214 RMS 0.000037267 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07772 0.00285 0.00776 0.01366 0.01552 Eigenvalues --- 0.01786 0.01891 0.02075 0.02099 0.02288 Eigenvalues --- 0.02360 0.02643 0.02868 0.03102 0.04045 Eigenvalues --- 0.05107 0.05656 0.06467 0.07157 0.07304 Eigenvalues --- 0.08009 0.08407 0.09601 0.10889 0.12741 Eigenvalues --- 0.14766 0.14999 0.18980 0.24623 0.27973 Eigenvalues --- 0.30794 0.32321 0.34199 0.34384 0.35607 Eigenvalues --- 0.36015 0.36253 0.37056 0.37063 0.59354 Eigenvalues --- 0.59774 0.64948 Eigenvectors required to have negative eigenvalues: R13 R6 R14 D45 R7 1 -0.28628 -0.25047 -0.24229 -0.23304 -0.21919 D41 A21 A20 D40 A10 1 0.20311 -0.19582 0.19559 0.18333 -0.18125 RFO step: Lambda0=1.823068502D-08 Lambda=-1.68838073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193065 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58888 0.00008 0.00000 0.00006 0.00006 2.58895 R2 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03046 R3 2.63503 0.00003 0.00000 0.00010 0.00010 2.63513 R4 2.02398 -0.00014 0.00000 -0.00049 -0.00049 2.02349 R5 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R6 4.69412 0.00003 0.00000 0.00139 0.00139 4.69551 R7 4.51060 -0.00007 0.00000 -0.00253 -0.00254 4.50806 R8 4.43962 -0.00002 0.00000 -0.00227 -0.00227 4.43735 R9 2.58909 -0.00002 0.00000 -0.00014 -0.00014 2.58895 R10 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R11 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R12 2.02336 0.00006 0.00000 0.00014 0.00014 2.02350 R13 4.69656 -0.00003 0.00000 -0.00092 -0.00092 4.69564 R14 4.50834 0.00000 0.00000 -0.00020 -0.00020 4.50814 R15 2.59996 0.00007 0.00000 0.00010 0.00010 2.60006 R16 2.02311 0.00014 0.00000 0.00040 0.00040 2.02351 R17 2.02862 0.00020 0.00000 0.00049 0.00049 2.02911 R18 2.02913 -0.00001 0.00000 -0.00001 -0.00001 2.02912 R19 2.02377 -0.00007 0.00000 -0.00025 -0.00025 2.02351 A1 2.07548 -0.00001 0.00000 -0.00001 -0.00001 2.07547 A2 2.12003 0.00001 0.00000 0.00007 0.00007 2.12009 A3 2.06415 0.00000 0.00000 0.00010 0.00010 2.06426 A4 2.10843 0.00001 0.00000 0.00035 0.00035 2.10878 A5 2.09387 -0.00001 0.00000 -0.00013 -0.00013 2.09374 A6 1.62394 -0.00002 0.00000 -0.00130 -0.00130 1.62263 A7 2.00117 -0.00001 0.00000 -0.00010 -0.00010 2.00107 A8 1.93401 0.00004 0.00000 -0.00073 -0.00073 1.93328 A9 1.52552 0.00000 0.00000 0.00185 0.00185 1.52737 A10 1.17719 0.00001 0.00000 0.00085 0.00085 1.17805 A11 1.46282 0.00007 0.00000 0.00017 0.00017 1.46299 A12 2.12002 -0.00002 0.00000 0.00007 0.00007 2.12008 A13 2.06431 0.00000 0.00000 -0.00004 -0.00004 2.06426 A14 2.07542 0.00002 0.00000 0.00006 0.00006 2.07547 A15 2.09389 -0.00001 0.00000 -0.00016 -0.00016 2.09373 A16 2.10846 0.00001 0.00000 0.00031 0.00032 2.10877 A17 1.62056 0.00002 0.00000 0.00208 0.00208 1.62264 A18 2.00130 0.00000 0.00000 -0.00022 -0.00023 2.00107 A19 1.52851 0.00002 0.00000 -0.00113 -0.00113 1.52738 A20 1.93428 -0.00003 0.00000 -0.00098 -0.00099 1.93329 A21 1.17745 0.00000 0.00000 0.00058 0.00057 1.17803 A22 1.72241 -0.00001 0.00000 -0.00185 -0.00186 1.72056 A23 2.05177 -0.00002 0.00000 0.00141 0.00141 2.05318 A24 2.09380 0.00003 0.00000 0.00017 0.00018 2.09398 A25 2.09072 -0.00009 0.00000 -0.00060 -0.00060 2.09012 A26 2.00940 0.00006 0.00000 0.00065 0.00065 2.01005 A27 1.71839 0.00002 0.00000 0.00215 0.00215 1.72054 A28 1.30893 0.00000 0.00000 -0.00074 -0.00074 1.30818 A29 2.05460 0.00000 0.00000 -0.00137 -0.00137 2.05323 A30 2.09049 0.00000 0.00000 -0.00039 -0.00039 2.09010 A31 2.09373 -0.00002 0.00000 0.00023 0.00023 2.09396 A32 2.01010 0.00001 0.00000 -0.00004 -0.00004 2.01006 A33 1.09569 -0.00004 0.00000 -0.00090 -0.00090 1.09478 A34 1.09385 0.00002 0.00000 0.00090 0.00089 1.09474 D1 -2.79351 0.00002 0.00000 -0.00052 -0.00052 -2.79402 D2 -0.09248 0.00000 0.00000 -0.00023 -0.00023 -0.09271 D3 1.45667 -0.00002 0.00000 0.00115 0.00115 1.45782 D4 0.58347 0.00000 0.00000 -0.00132 -0.00132 0.58215 D5 -2.99869 -0.00003 0.00000 -0.00103 -0.00103 -2.99972 D6 -1.44954 -0.00004 0.00000 0.00034 0.00035 -1.44919 D7 0.00096 -0.00002 0.00000 -0.00095 -0.00095 0.00001 D8 2.90904 0.00000 0.00000 -0.00056 -0.00056 2.90848 D9 -2.90672 -0.00004 0.00000 -0.00174 -0.00174 -2.90846 D10 0.00135 -0.00002 0.00000 -0.00134 -0.00134 0.00001 D11 -1.76458 0.00000 0.00000 0.00065 0.00065 -1.76393 D12 -2.13451 -0.00002 0.00000 -0.00034 -0.00034 -2.13486 D13 1.79563 0.00003 0.00000 0.00039 0.00039 1.79602 D14 1.42570 0.00001 0.00000 -0.00060 -0.00060 1.42509 D15 0.10333 0.00001 0.00000 -0.00138 -0.00138 0.10195 D16 -0.26661 -0.00001 0.00000 -0.00238 -0.00238 -0.26898 D17 1.93473 0.00001 0.00000 0.00276 0.00276 1.93749 D18 -0.24116 -0.00001 0.00000 0.00326 0.00326 -0.23790 D19 -2.25596 0.00000 0.00000 0.00272 0.00272 -2.25324 D20 2.02287 0.00001 0.00000 0.00281 0.00281 2.02568 D21 -0.25509 0.00000 0.00000 0.00318 0.00318 -0.25191 D22 2.99983 0.00001 0.00000 -0.00011 -0.00011 2.99971 D23 -0.58184 0.00000 0.00000 -0.00035 -0.00035 -0.58219 D24 1.44917 -0.00002 0.00000 0.00000 0.00000 1.44917 D25 0.09320 0.00000 0.00000 -0.00050 -0.00050 0.09270 D26 2.79471 -0.00001 0.00000 -0.00073 -0.00073 2.79398 D27 -1.45746 -0.00003 0.00000 -0.00038 -0.00038 -1.45785 D28 1.76369 0.00000 0.00000 0.00026 0.00026 1.76395 D29 -1.79608 -0.00001 0.00000 0.00005 0.00004 -1.79604 D30 -0.10005 0.00000 0.00000 -0.00189 -0.00189 -0.10194 D31 -1.94088 0.00000 0.00000 0.00339 0.00339 -1.93750 D32 2.24962 0.00001 0.00000 0.00362 0.00363 2.25324 D33 0.23344 0.00001 0.00000 0.00445 0.00445 0.23789 D34 -2.02916 0.00002 0.00000 0.00348 0.00349 -2.02567 D35 2.18264 0.00003 0.00000 0.00439 0.00439 2.18703 D36 0.24725 0.00002 0.00000 0.00466 0.00466 0.25190 D37 0.00284 -0.00001 0.00000 -0.00284 -0.00284 -0.00001 D38 1.35543 0.00000 0.00000 -0.00252 -0.00252 1.35290 D39 -2.24760 -0.00002 0.00000 -0.00303 -0.00303 -2.25063 D40 2.25303 -0.00003 0.00000 -0.00245 -0.00246 2.25057 D41 -2.67757 -0.00001 0.00000 -0.00213 -0.00213 -2.67970 D42 0.00259 -0.00004 0.00000 -0.00264 -0.00264 -0.00005 D43 -1.35115 0.00000 0.00000 -0.00175 -0.00175 -1.35290 D44 0.00144 0.00001 0.00000 -0.00143 -0.00143 0.00001 D45 2.68160 -0.00001 0.00000 -0.00193 -0.00193 2.67966 D46 0.11324 0.00000 0.00000 -0.00136 -0.00136 0.11188 D47 -1.97831 0.00001 0.00000 -0.00013 -0.00013 -1.97844 D48 1.60532 0.00002 0.00000 -0.00049 -0.00049 1.60483 D49 -0.10984 -0.00001 0.00000 -0.00204 -0.00204 -0.11188 D50 1.97840 0.00001 0.00000 0.00005 0.00005 1.97845 D51 -1.60435 -0.00002 0.00000 -0.00053 -0.00053 -1.60488 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007479 0.001800 NO RMS Displacement 0.001930 0.001200 NO Predicted change in Energy=-8.350666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637441 0.674167 0.200662 2 6 0 -1.366034 -0.485924 0.217306 3 1 0 -1.133498 1.595767 -0.042377 4 1 0 -1.012670 -1.348247 0.744675 5 1 0 -2.430215 -0.453244 0.073949 6 6 0 0.756841 0.658467 0.215452 7 6 0 1.458601 -0.517738 0.247259 8 1 0 1.278570 1.568605 -0.016784 9 1 0 2.526048 -0.509062 0.126506 10 1 0 1.074808 -1.371747 0.766837 11 6 0 -0.633463 -1.496626 -1.605878 12 6 0 0.742266 -1.512127 -1.591302 13 1 0 -1.154066 -0.806312 -2.237574 14 1 0 -1.179109 -2.386671 -1.354794 15 1 0 1.262269 -2.414194 -1.328931 16 1 0 1.291537 -0.833888 -2.211705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370013 0.000000 3 H 1.074471 2.110674 0.000000 4 H 2.127652 1.070787 3.049798 0.000000 5 H 2.121591 1.074290 2.427643 1.805640 0.000000 6 C 1.394449 2.411687 2.125651 2.727297 3.378350 7 C 2.411681 2.824973 3.357049 2.654120 3.893210 8 H 2.125653 3.357055 2.412357 3.786506 4.225067 9 H 3.378342 3.893210 4.225057 3.689023 4.956856 10 H 2.727291 2.654125 3.786501 2.087728 3.689028 11 C 2.824172 2.209566 3.501067 2.385564 2.671850 12 C 3.145570 2.961264 3.946728 2.926336 3.736164 13 H 2.898916 2.484756 3.254120 3.034385 2.663897 14 H 3.475856 2.473717 4.193367 2.348147 2.710112 15 H 3.935294 3.607916 4.845071 3.257520 4.409970 16 H 3.437252 3.617161 4.060788 3.783400 4.384123 6 7 8 9 10 6 C 0.000000 7 C 1.370014 0.000000 8 H 1.074470 2.110677 0.000000 9 H 2.121587 1.074290 2.427640 0.000000 10 H 2.127651 1.070790 3.049796 1.805643 0.000000 11 C 3.145571 2.961262 3.946737 3.736167 2.926356 12 C 2.824190 2.209582 3.501091 2.671869 2.385605 13 H 3.437219 3.617140 4.060770 4.384116 3.783395 14 H 3.935281 3.607908 4.845066 4.409972 3.257534 15 H 3.475892 2.473756 4.193410 2.710159 2.348209 16 H 2.898985 2.484827 3.254200 2.663974 3.034465 11 12 13 14 15 11 C 0.000000 12 C 1.375893 0.000000 13 H 1.070794 2.124127 0.000000 14 H 1.073757 2.124251 1.810376 0.000000 15 H 2.124248 1.073763 3.041314 2.441671 0.000000 16 H 2.124117 1.070798 2.445895 3.041303 1.810391 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 -1.293768 -0.697237 -0.290616 2 6 0 -0.427927 -1.412490 0.494029 3 1 0 -1.829182 -1.206197 -1.070859 4 1 0 -0.123543 -1.043862 1.452178 5 1 0 -0.356898 -2.478431 0.380780 6 6 0 -1.293791 0.697213 -0.290615 7 6 0 -0.427963 1.412483 0.494030 8 1 0 -1.829226 1.206160 -1.070851 9 1 0 -0.356965 2.478425 0.380777 10 1 0 -0.123595 1.043866 1.452191 11 6 0 1.529746 -0.687930 -0.230339 12 6 0 1.529740 0.687962 -0.230344 13 1 0 1.423887 -1.222945 -1.151835 14 1 0 2.037688 -1.220820 0.551311 15 1 0 2.037694 1.220851 0.551308 16 1 0 1.423922 1.222951 -1.151863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454222 3.6240080 2.3545166 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5533483253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000043 -0.000472 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208569 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000002128 -0.000000806 -0.000000699 2 6 0.000003424 0.000000973 0.000001542 3 1 -0.000000583 -0.000000093 0.000001411 4 1 -0.000000447 0.000001220 0.000001006 5 1 0.000000324 0.000000413 -0.000000050 6 6 0.000000660 -0.000003968 -0.000002047 7 6 -0.000001875 0.000001842 0.000001881 8 1 0.000000315 -0.000000130 0.000000292 9 1 -0.000000139 -0.000000558 0.000000044 10 1 0.000000801 0.000001019 -0.000002461 11 6 0.000014257 0.000004147 0.000000639 12 6 -0.000015330 0.000000626 -0.000001490 13 1 0.000000831 -0.000000817 -0.000003200 14 1 -0.000001232 -0.000004141 0.000000739 15 1 0.000000151 0.000000869 0.000000030 16 1 0.000000970 -0.000000597 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015330 RMS 0.000003422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013631 RMS 0.000001589 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07937 0.00277 0.00843 0.01316 0.01542 Eigenvalues --- 0.01798 0.01817 0.02030 0.02079 0.02286 Eigenvalues --- 0.02374 0.02638 0.02853 0.03106 0.04056 Eigenvalues --- 0.05103 0.05692 0.06564 0.07140 0.07338 Eigenvalues --- 0.08036 0.08401 0.09635 0.10999 0.12764 Eigenvalues --- 0.14770 0.15004 0.19011 0.24696 0.28161 Eigenvalues --- 0.30985 0.32340 0.34206 0.34395 0.35662 Eigenvalues --- 0.36015 0.36296 0.37056 0.37063 0.59395 Eigenvalues --- 0.59782 0.64879 Eigenvectors required to have negative eigenvalues: R13 R6 R14 D45 R7 1 0.28609 0.25532 0.24469 0.23167 0.22127 D41 A20 A21 D40 A10 1 -0.20343 -0.19445 0.19420 -0.18201 0.18086 RFO step: Lambda0=6.307215167D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R2 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63513 0.00000 0.00000 0.00000 0.00000 2.63512 R4 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 4.69551 0.00000 0.00000 0.00002 0.00002 4.69553 R7 4.50806 0.00000 0.00000 0.00002 0.00002 4.50808 R8 4.43735 0.00000 0.00000 0.00004 0.00004 4.43739 R9 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R12 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R13 4.69564 0.00000 0.00000 -0.00003 -0.00003 4.69561 R14 4.50814 0.00000 0.00000 -0.00003 -0.00003 4.50811 R15 2.60006 -0.00001 0.00000 -0.00002 -0.00002 2.60004 R16 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R17 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R19 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 A1 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12009 0.00000 0.00000 -0.00001 -0.00001 2.12009 A3 2.06426 0.00000 0.00000 0.00001 0.00001 2.06426 A4 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A5 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A6 1.62263 0.00000 0.00000 0.00000 0.00000 1.62264 A7 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A8 1.93328 0.00000 0.00000 0.00002 0.00002 1.93330 A9 1.52737 0.00000 0.00000 0.00000 0.00000 1.52737 A10 1.17805 0.00000 0.00000 -0.00002 -0.00002 1.17803 A11 1.46299 0.00000 0.00000 -0.00001 -0.00001 1.46297 A12 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A13 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 A14 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A15 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A16 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A17 1.62264 0.00000 0.00000 -0.00001 -0.00001 1.62263 A18 2.00107 0.00000 0.00000 -0.00001 -0.00001 2.00106 A19 1.52738 0.00000 0.00000 0.00000 0.00000 1.52739 A20 1.93329 0.00000 0.00000 -0.00001 -0.00001 1.93328 A21 1.17803 0.00000 0.00000 0.00001 0.00001 1.17804 A22 1.72056 0.00000 0.00000 0.00000 0.00000 1.72056 A23 2.05318 0.00000 0.00000 0.00002 0.00002 2.05320 A24 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A25 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A26 2.01005 0.00000 0.00000 0.00000 0.00000 2.01005 A27 1.72054 0.00000 0.00000 0.00000 0.00000 1.72054 A28 1.30818 0.00000 0.00000 -0.00001 -0.00001 1.30818 A29 2.05323 0.00000 0.00000 -0.00001 -0.00001 2.05322 A30 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A31 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A32 2.01006 0.00000 0.00000 -0.00001 -0.00001 2.01005 A33 1.09478 0.00000 0.00000 -0.00002 -0.00002 1.09476 A34 1.09474 0.00000 0.00000 0.00001 0.00001 1.09475 D1 -2.79402 0.00000 0.00000 0.00003 0.00003 -2.79399 D2 -0.09271 0.00000 0.00000 0.00001 0.00001 -0.09270 D3 1.45782 0.00000 0.00000 0.00001 0.00001 1.45783 D4 0.58215 0.00000 0.00000 0.00002 0.00002 0.58217 D5 -2.99972 0.00000 0.00000 0.00000 0.00000 -2.99972 D6 -1.44919 0.00000 0.00000 0.00000 0.00000 -1.44919 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90848 0.00000 0.00000 0.00001 0.00001 2.90849 D9 -2.90846 0.00000 0.00000 -0.00001 -0.00001 -2.90847 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -1.76393 0.00000 0.00000 -0.00002 -0.00002 -1.76395 D12 -2.13486 0.00000 0.00000 -0.00001 -0.00001 -2.13487 D13 1.79602 0.00000 0.00000 0.00001 0.00001 1.79603 D14 1.42509 0.00000 0.00000 0.00001 0.00001 1.42510 D15 0.10195 0.00000 0.00000 0.00000 0.00000 0.10195 D16 -0.26898 0.00000 0.00000 0.00001 0.00001 -0.26898 D17 1.93749 0.00000 0.00000 0.00000 0.00000 1.93749 D18 -0.23790 0.00000 0.00000 -0.00001 -0.00001 -0.23791 D19 -2.25324 0.00000 0.00000 -0.00001 -0.00001 -2.25325 D20 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 D21 -0.25191 0.00000 0.00000 -0.00001 -0.00001 -0.25192 D22 2.99971 0.00000 0.00000 0.00001 0.00001 2.99972 D23 -0.58219 0.00000 0.00000 0.00002 0.00002 -0.58217 D24 1.44917 0.00000 0.00000 0.00001 0.00001 1.44917 D25 0.09270 0.00000 0.00000 -0.00001 -0.00001 0.09269 D26 2.79398 0.00000 0.00000 0.00000 0.00000 2.79399 D27 -1.45785 0.00000 0.00000 -0.00001 -0.00001 -1.45785 D28 1.76395 0.00000 0.00000 -0.00001 -0.00001 1.76394 D29 -1.79604 0.00000 0.00000 0.00000 0.00000 -1.79604 D30 -0.10194 0.00000 0.00000 0.00000 0.00000 -0.10194 D31 -1.93750 0.00000 0.00000 0.00001 0.00001 -1.93749 D32 2.25324 0.00000 0.00000 0.00000 0.00000 2.25325 D33 0.23789 0.00000 0.00000 0.00001 0.00001 0.23790 D34 -2.02567 0.00000 0.00000 0.00000 0.00000 -2.02568 D35 2.18703 0.00000 0.00000 0.00000 0.00000 2.18702 D36 0.25190 0.00000 0.00000 0.00001 0.00001 0.25191 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.35290 0.00000 0.00000 0.00000 0.00000 1.35290 D39 -2.25063 0.00000 0.00000 0.00001 0.00001 -2.25061 D40 2.25057 0.00000 0.00000 0.00003 0.00003 2.25060 D41 -2.67970 0.00000 0.00000 0.00003 0.00003 -2.67968 D42 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D43 -1.35290 0.00000 0.00000 0.00000 0.00000 -1.35290 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 2.67966 0.00000 0.00000 0.00000 0.00000 2.67967 D46 0.11188 0.00000 0.00000 0.00000 0.00000 0.11188 D47 -1.97844 0.00000 0.00000 -0.00001 -0.00001 -1.97845 D48 1.60483 0.00000 0.00000 0.00003 0.00003 1.60486 D49 -0.11188 0.00000 0.00000 0.00000 0.00000 -0.11188 D50 1.97845 0.00000 0.00000 0.00000 0.00000 1.97845 D51 -1.60488 0.00000 0.00000 0.00001 0.00001 -1.60487 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.866693D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0708 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,13) 2.4848 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3856 -DE/DX = 0.0 ! ! R8 R(4,14) 2.3481 -DE/DX = 0.0 ! ! R9 R(6,7) 1.37 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R13 R(7,16) 2.4848 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3856 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9156 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4724 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.2732 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.8241 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9623 -DE/DX = 0.0 ! ! A6 A(1,2,13) 92.9701 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.6527 -DE/DX = 0.0 ! ! A8 A(4,2,13) 110.7685 -DE/DX = 0.0 ! ! A9 A(5,2,13) 87.5119 -DE/DX = 0.0 ! ! A10 A(2,4,11) 67.497 -DE/DX = 0.0 ! ! A11 A(2,4,14) 83.8229 -DE/DX = 0.0 ! ! A12 A(1,6,7) 121.4719 -DE/DX = 0.0 ! ! A13 A(1,6,8) 118.2735 -DE/DX = 0.0 ! ! A14 A(7,6,8) 118.9159 -DE/DX = 0.0 ! ! A15 A(6,7,9) 119.9618 -DE/DX = 0.0 ! ! A16 A(6,7,10) 120.8236 -DE/DX = 0.0 ! ! A17 A(6,7,16) 92.9703 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.6529 -DE/DX = 0.0 ! ! A19 A(9,7,16) 87.5126 -DE/DX = 0.0 ! ! A20 A(10,7,16) 110.7693 -DE/DX = 0.0 ! ! A21 A(7,10,12) 67.4959 -DE/DX = 0.0 ! ! A22 A(4,11,12) 98.5807 -DE/DX = 0.0 ! ! A23 A(4,11,13) 117.6385 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.9761 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.7548 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1672 -DE/DX = 0.0 ! ! A27 A(10,12,11) 98.5799 -DE/DX = 0.0 ! ! A28 A(10,12,15) 74.9534 -DE/DX = 0.0 ! ! A29 A(10,12,16) 117.6415 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.754 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.9749 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1678 -DE/DX = 0.0 ! ! A33 A(2,13,11) 62.7266 -DE/DX = 0.0 ! ! A34 A(7,16,12) 62.724 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -160.0858 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -5.3118 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 83.527 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 33.3547 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -171.8713 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -83.0325 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.6434 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.6425 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,4,11) -101.0658 -DE/DX = 0.0 ! ! D12 D(1,2,4,14) -122.3184 -DE/DX = 0.0 ! ! D13 D(5,2,4,11) 102.9043 -DE/DX = 0.0 ! ! D14 D(5,2,4,14) 81.6518 -DE/DX = 0.0 ! ! D15 D(13,2,4,11) 5.8411 -DE/DX = 0.0 ! ! D16 D(13,2,4,14) -15.4115 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) 111.0099 -DE/DX = 0.0 ! ! D18 D(4,2,13,11) -13.6307 -DE/DX = 0.0 ! ! D19 D(5,2,13,11) -129.1012 -DE/DX = 0.0 ! ! D20 D(2,4,11,12) 116.0627 -DE/DX = 0.0 ! ! D21 D(2,4,11,13) -14.4331 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 171.8709 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) -33.357 -DE/DX = 0.0 ! ! D24 D(1,6,7,16) 83.0312 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 5.3113 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.0834 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) -83.5284 -DE/DX = 0.0 ! ! D28 D(6,7,10,12) 101.0668 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -102.9053 -DE/DX = 0.0 ! ! D30 D(16,7,10,12) -5.8407 -DE/DX = 0.0 ! ! D31 D(6,7,16,12) -111.0103 -DE/DX = 0.0 ! ! D32 D(9,7,16,12) 129.1013 -DE/DX = 0.0 ! ! D33 D(10,7,16,12) 13.6302 -DE/DX = 0.0 ! ! D34 D(7,10,12,11) -116.0625 -DE/DX = 0.0 ! ! D35 D(7,10,12,15) 125.3074 -DE/DX = 0.0 ! ! D36 D(7,10,12,16) 14.4329 -DE/DX = 0.0 ! ! D37 D(4,11,12,10) -0.0004 -DE/DX = 0.0 ! ! D38 D(4,11,12,15) 77.5157 -DE/DX = 0.0 ! ! D39 D(4,11,12,16) -128.9514 -DE/DX = 0.0 ! ! D40 D(13,11,12,10) 128.9482 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) -153.5357 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) -0.0028 -DE/DX = 0.0 ! ! D43 D(14,11,12,10) -77.5155 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) 0.0006 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) 153.5334 -DE/DX = 0.0 ! ! D46 D(4,11,13,2) 6.4102 -DE/DX = 0.0 ! ! D47 D(12,11,13,2) -113.3561 -DE/DX = 0.0 ! ! D48 D(14,11,13,2) 91.9501 -DE/DX = 0.0 ! ! D49 D(10,12,16,7) -6.41 -DE/DX = 0.0 ! ! D50 D(11,12,16,7) 113.3567 -DE/DX = 0.0 ! ! D51 D(15,12,16,7) -91.9531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637441 0.674167 0.200662 2 6 0 -1.366034 -0.485924 0.217306 3 1 0 -1.133498 1.595767 -0.042377 4 1 0 -1.012670 -1.348247 0.744675 5 1 0 -2.430215 -0.453244 0.073949 6 6 0 0.756841 0.658467 0.215452 7 6 0 1.458601 -0.517738 0.247259 8 1 0 1.278570 1.568605 -0.016784 9 1 0 2.526048 -0.509062 0.126506 10 1 0 1.074808 -1.371747 0.766837 11 6 0 -0.633463 -1.496626 -1.605878 12 6 0 0.742266 -1.512127 -1.591302 13 1 0 -1.154066 -0.806312 -2.237574 14 1 0 -1.179109 -2.386671 -1.354794 15 1 0 1.262269 -2.414194 -1.328931 16 1 0 1.291537 -0.833888 -2.211705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370013 0.000000 3 H 1.074471 2.110674 0.000000 4 H 2.127652 1.070787 3.049798 0.000000 5 H 2.121591 1.074290 2.427643 1.805640 0.000000 6 C 1.394449 2.411687 2.125651 2.727297 3.378350 7 C 2.411681 2.824973 3.357049 2.654120 3.893210 8 H 2.125653 3.357055 2.412357 3.786506 4.225067 9 H 3.378342 3.893210 4.225057 3.689023 4.956856 10 H 2.727291 2.654125 3.786501 2.087728 3.689028 11 C 2.824172 2.209566 3.501067 2.385564 2.671850 12 C 3.145570 2.961264 3.946728 2.926336 3.736164 13 H 2.898916 2.484756 3.254120 3.034385 2.663897 14 H 3.475856 2.473717 4.193367 2.348147 2.710112 15 H 3.935294 3.607916 4.845071 3.257520 4.409970 16 H 3.437252 3.617161 4.060788 3.783400 4.384123 6 7 8 9 10 6 C 0.000000 7 C 1.370014 0.000000 8 H 1.074470 2.110677 0.000000 9 H 2.121587 1.074290 2.427640 0.000000 10 H 2.127651 1.070790 3.049796 1.805643 0.000000 11 C 3.145571 2.961262 3.946737 3.736167 2.926356 12 C 2.824190 2.209582 3.501091 2.671869 2.385605 13 H 3.437219 3.617140 4.060770 4.384116 3.783395 14 H 3.935281 3.607908 4.845066 4.409972 3.257534 15 H 3.475892 2.473756 4.193410 2.710159 2.348209 16 H 2.898985 2.484827 3.254200 2.663974 3.034465 11 12 13 14 15 11 C 0.000000 12 C 1.375893 0.000000 13 H 1.070794 2.124127 0.000000 14 H 1.073757 2.124251 1.810376 0.000000 15 H 2.124248 1.073763 3.041314 2.441671 0.000000 16 H 2.124117 1.070798 2.445895 3.041303 1.810391 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 -1.293768 -0.697237 -0.290616 2 6 0 -0.427927 -1.412490 0.494029 3 1 0 -1.829182 -1.206197 -1.070859 4 1 0 -0.123543 -1.043862 1.452178 5 1 0 -0.356898 -2.478431 0.380780 6 6 0 -1.293791 0.697213 -0.290615 7 6 0 -0.427963 1.412483 0.494030 8 1 0 -1.829226 1.206160 -1.070851 9 1 0 -0.356965 2.478425 0.380777 10 1 0 -0.123595 1.043866 1.452191 11 6 0 1.529746 -0.687930 -0.230339 12 6 0 1.529740 0.687962 -0.230344 13 1 0 1.423887 -1.222945 -1.151835 14 1 0 2.037688 -1.220820 0.551311 15 1 0 2.037694 1.220851 0.551308 16 1 0 1.423922 1.222951 -1.151863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454222 3.6240080 2.3545166 ********************************************************************** 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 -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01489 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10663 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52607 1.57273 1.63116 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88039 1.92906 2.21314 2.29888 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237735 0.464834 0.406085 -0.053648 -0.046105 0.426738 2 C 0.464834 5.307989 -0.038993 0.400320 0.391033 -0.101933 3 H 0.406085 -0.038993 0.451171 0.001903 -0.002546 -0.038916 4 H -0.053648 0.400320 0.001903 0.464864 -0.024171 0.000360 5 H -0.046105 0.391033 -0.002546 -0.024171 0.470318 0.003348 6 C 0.426738 -0.101933 -0.038916 0.000360 0.003348 5.237737 7 C -0.101936 -0.029681 0.002420 -0.000046 0.000194 0.464833 8 H -0.038916 0.002420 -0.001633 0.000042 -0.000044 0.406085 9 H 0.003348 0.000194 -0.000044 -0.000035 -0.000001 -0.046105 10 H 0.000360 -0.000046 0.000042 0.004265 -0.000035 -0.053649 11 C -0.028686 0.057154 0.000679 -0.018153 -0.005133 -0.023490 12 C -0.023490 -0.016154 -0.000030 -0.004677 0.000407 -0.028685 13 H -0.003435 -0.010061 0.000067 0.000590 -0.000223 0.000717 14 H 0.000491 -0.010772 -0.000006 -0.001611 -0.000034 0.000116 15 H 0.000116 0.001089 0.000001 0.000160 -0.000009 0.000491 16 H 0.000717 0.000841 0.000006 0.000012 -0.000011 -0.003434 7 8 9 10 11 12 1 C -0.101936 -0.038916 0.003348 0.000360 -0.028686 -0.023490 2 C -0.029681 0.002420 0.000194 -0.000046 0.057154 -0.016154 3 H 0.002420 -0.001633 -0.000044 0.000042 0.000679 -0.000030 4 H -0.000046 0.000042 -0.000035 0.004265 -0.018153 -0.004677 5 H 0.000194 -0.000044 -0.000001 -0.000035 -0.005133 0.000407 6 C 0.464833 0.406085 -0.046105 -0.053649 -0.023490 -0.028685 7 C 5.307974 -0.038992 0.391033 0.400319 -0.016154 0.057161 8 H -0.038992 0.451169 -0.002546 0.001903 -0.000030 0.000679 9 H 0.391033 -0.002546 0.470319 -0.024171 0.000407 -0.005133 10 H 0.400319 0.001903 -0.024171 0.464867 -0.004677 -0.018152 11 C -0.016154 -0.000030 0.000407 -0.004677 5.343560 0.439461 12 C 0.057161 0.000679 -0.005133 -0.018152 0.439461 5.343547 13 H 0.000841 0.000006 -0.000011 0.000012 0.396624 -0.046145 14 H 0.001089 0.000001 -0.000009 0.000160 0.392402 -0.049500 15 H -0.010771 -0.000006 -0.000034 -0.001611 -0.049501 0.392402 16 H -0.010059 0.000067 -0.000223 0.000590 -0.046147 0.396624 13 14 15 16 1 C -0.003435 0.000491 0.000116 0.000717 2 C -0.010061 -0.010772 0.001089 0.000841 3 H 0.000067 -0.000006 0.000001 0.000006 4 H 0.000590 -0.001611 0.000160 0.000012 5 H -0.000223 -0.000034 -0.000009 -0.000011 6 C 0.000717 0.000116 0.000491 -0.003434 7 C 0.000841 0.001089 -0.010771 -0.010059 8 H 0.000006 0.000001 -0.000006 0.000067 9 H -0.000011 -0.000009 -0.000034 -0.000223 10 H 0.000012 0.000160 -0.001611 0.000590 11 C 0.396624 0.392402 -0.049501 -0.046147 12 C -0.046145 -0.049500 0.392402 0.396624 13 H 0.461726 -0.024575 0.002164 -0.002517 14 H -0.024575 0.478591 -0.002414 0.002164 15 H 0.002164 -0.002414 0.478593 -0.024574 16 H -0.002517 0.002164 -0.024574 0.461728 Mulliken charges: 1 1 C -0.244208 2 C -0.418234 3 H 0.219795 4 H 0.229826 5 H 0.213010 6 C -0.244212 7 C -0.418225 8 H 0.219796 9 H 0.213009 10 H 0.229823 11 C -0.438316 12 C -0.438315 13 H 0.224221 14 H 0.213907 15 H 0.213905 16 H 0.224217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024413 2 C 0.024603 6 C -0.024416 7 C 0.024608 11 C -0.000188 12 C -0.000194 Electronic spatial extent (au): = 597.2457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.0000 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4380 YY= -35.8792 ZZ= -37.4487 XY= -0.0001 XZ= 3.1316 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7095 ZZ= 1.1399 XY= -0.0001 XZ= 3.1316 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5924 YYY= -0.0002 ZZZ= 0.4229 XYY= 1.5837 XXY= 0.0003 XXZ= -2.4920 XZZ= 1.1428 YZZ= 0.0001 YYZ= -1.1555 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1745 YYYY= -301.8647 ZZZZ= -99.5501 XXXY= -0.0001 XXXZ= 20.6202 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= 4.3660 ZZZY= 0.0001 XXYY= -119.1895 XXZZ= -80.2037 YYZZ= -69.6691 XXYZ= -0.0002 YYXZ= 5.4946 ZZXY= 0.0001 N-N= 2.275533483253D+02 E-N=-9.934070716789D+02 KE= 2.311840987571D+02 1\1\GINC-CX1-29-9-4\FTS\RHF\3-21G\C6H10\SCAN-USER-1\24-Oct-2013\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Req uired\\0,1\C,-0.6374414853,0.6741672925,0.2006623896\C,-1.3660341416,- 0.4859235622,0.2173055012\H,-1.1334981766,1.5957671943,-0.042377349\H, -1.0126704448,-1.3482466662,0.7446747258\H,-2.4302145842,-0.4532439802 ,0.0739488456\C,0.7568411442,0.6584670537,0.2154518684\C,1.4586012934, -0.5177383908,0.2472589724\H,1.2785701235,1.5686050749,-0.0167837405\H ,2.5260480407,-0.5090624959,0.1265062809\H,1.0748076899,-1.3717474404, 0.7668373092\C,-0.6334625655,-1.4966260006,-1.6058784795\C,0.742265745 7,-1.5121269286,-1.5913016702\H,-1.1540658871,-0.8063117922,-2.2375738 381\H,-1.1791092424,-2.3866705395,-1.3547938022\H,1.2622693359,-2.4141 942467,-1.32893137\H,1.2915371342,-0.8338875822,-2.2117048737\\Version =ES64L-G09RevD.01\State=1-A\HF=-231.6032086\RMSD=4.376e-09\RMSF=3.422e -06\Dipole=-0.0007504,-0.1865081,-0.1284968\Quadrupole=2.01424,1.03953 53,-3.0537753,0.0119534,0.0294199,-2.1613464\PG=C01 [X(C6H10)]\\@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 4 minutes 21.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:52:15 2013. 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=1,140=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; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6374414853,0.6741672925,0.2006623896 C,0,-1.3660341416,-0.4859235622,0.2173055012 H,0,-1.1334981766,1.5957671943,-0.042377349 H,0,-1.0126704448,-1.3482466662,0.7446747258 H,0,-2.4302145842,-0.4532439802,0.0739488456 C,0,0.7568411442,0.6584670537,0.2154518684 C,0,1.4586012934,-0.5177383908,0.2472589724 H,0,1.2785701235,1.5686050749,-0.0167837405 H,0,2.5260480407,-0.5090624959,0.1265062809 H,0,1.0748076899,-1.3717474404,0.7668373092 C,0,-0.6334625655,-1.4966260006,-1.6058784795 C,0,0.7422657457,-1.5121269286,-1.5913016702 H,0,-1.1540658871,-0.8063117922,-2.2375738381 H,0,-1.1791092424,-2.3866705395,-1.3547938022 H,0,1.2622693359,-2.4141942467,-1.32893137 H,0,1.2915371342,-0.8338875822,-2.2117048737 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.4848 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3856 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.3481 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0745 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.4848 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3856 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9156 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4724 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.2732 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.8241 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 119.9623 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 92.9701 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.6527 calculate D2E/DX2 analytically ! ! A8 A(4,2,13) 110.7685 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 87.5119 calculate D2E/DX2 analytically ! ! A10 A(2,4,11) 67.497 calculate D2E/DX2 analytically ! ! A11 A(2,4,14) 83.8229 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.4719 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 118.2735 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 118.9159 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 119.9618 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 120.8236 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 92.9703 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 114.6529 calculate D2E/DX2 analytically ! ! A19 A(9,7,16) 87.5126 calculate D2E/DX2 analytically ! ! A20 A(10,7,16) 110.7693 calculate D2E/DX2 analytically ! ! A21 A(7,10,12) 67.4959 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 98.5807 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 117.6385 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.9761 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.7548 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.1672 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 98.5799 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 74.9534 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 117.6415 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.754 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.9749 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1678 calculate D2E/DX2 analytically ! ! A33 A(2,13,11) 62.7266 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 62.724 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -160.0858 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -5.3118 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 83.527 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 33.3547 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -171.8713 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -83.0325 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.6434 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -166.6425 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,11) -101.0658 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,14) -122.3184 calculate D2E/DX2 analytically ! ! D13 D(5,2,4,11) 102.9043 calculate D2E/DX2 analytically ! ! D14 D(5,2,4,14) 81.6518 calculate D2E/DX2 analytically ! ! D15 D(13,2,4,11) 5.8411 calculate D2E/DX2 analytically ! ! D16 D(13,2,4,14) -15.4115 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) 111.0099 calculate D2E/DX2 analytically ! ! D18 D(4,2,13,11) -13.6307 calculate D2E/DX2 analytically ! ! D19 D(5,2,13,11) -129.1012 calculate D2E/DX2 analytically ! ! D20 D(2,4,11,12) 116.0627 calculate D2E/DX2 analytically ! ! D21 D(2,4,11,13) -14.4331 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) 171.8709 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) -33.357 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,16) 83.0312 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 5.3113 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 160.0834 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) -83.5284 calculate D2E/DX2 analytically ! ! D28 D(6,7,10,12) 101.0668 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -102.9053 calculate D2E/DX2 analytically ! ! D30 D(16,7,10,12) -5.8407 calculate D2E/DX2 analytically ! ! D31 D(6,7,16,12) -111.0103 calculate D2E/DX2 analytically ! ! D32 D(9,7,16,12) 129.1013 calculate D2E/DX2 analytically ! ! D33 D(10,7,16,12) 13.6302 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,11) -116.0625 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,15) 125.3074 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,16) 14.4329 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,10) -0.0004 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,15) 77.5157 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,16) -128.9514 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,10) 128.9482 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) -153.5357 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) -0.0028 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,10) -77.5155 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) 0.0006 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) 153.5334 calculate D2E/DX2 analytically ! ! D46 D(4,11,13,2) 6.4102 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,2) -113.3561 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,2) 91.9501 calculate D2E/DX2 analytically ! ! D49 D(10,12,16,7) -6.41 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,7) 113.3567 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,7) -91.9531 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 -0.637441 0.674167 0.200662 2 6 0 -1.366034 -0.485924 0.217306 3 1 0 -1.133498 1.595767 -0.042377 4 1 0 -1.012670 -1.348247 0.744675 5 1 0 -2.430215 -0.453244 0.073949 6 6 0 0.756841 0.658467 0.215452 7 6 0 1.458601 -0.517738 0.247259 8 1 0 1.278570 1.568605 -0.016784 9 1 0 2.526048 -0.509062 0.126506 10 1 0 1.074808 -1.371747 0.766837 11 6 0 -0.633463 -1.496626 -1.605878 12 6 0 0.742266 -1.512127 -1.591302 13 1 0 -1.154066 -0.806312 -2.237574 14 1 0 -1.179109 -2.386671 -1.354794 15 1 0 1.262269 -2.414194 -1.328931 16 1 0 1.291537 -0.833888 -2.211705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370013 0.000000 3 H 1.074471 2.110674 0.000000 4 H 2.127652 1.070787 3.049798 0.000000 5 H 2.121591 1.074290 2.427643 1.805640 0.000000 6 C 1.394449 2.411687 2.125651 2.727297 3.378350 7 C 2.411681 2.824973 3.357049 2.654120 3.893210 8 H 2.125653 3.357055 2.412357 3.786506 4.225067 9 H 3.378342 3.893210 4.225057 3.689023 4.956856 10 H 2.727291 2.654125 3.786501 2.087728 3.689028 11 C 2.824172 2.209566 3.501067 2.385564 2.671850 12 C 3.145570 2.961264 3.946728 2.926336 3.736164 13 H 2.898916 2.484756 3.254120 3.034385 2.663897 14 H 3.475856 2.473717 4.193367 2.348147 2.710112 15 H 3.935294 3.607916 4.845071 3.257520 4.409970 16 H 3.437252 3.617161 4.060788 3.783400 4.384123 6 7 8 9 10 6 C 0.000000 7 C 1.370014 0.000000 8 H 1.074470 2.110677 0.000000 9 H 2.121587 1.074290 2.427640 0.000000 10 H 2.127651 1.070790 3.049796 1.805643 0.000000 11 C 3.145571 2.961262 3.946737 3.736167 2.926356 12 C 2.824190 2.209582 3.501091 2.671869 2.385605 13 H 3.437219 3.617140 4.060770 4.384116 3.783395 14 H 3.935281 3.607908 4.845066 4.409972 3.257534 15 H 3.475892 2.473756 4.193410 2.710159 2.348209 16 H 2.898985 2.484827 3.254200 2.663974 3.034465 11 12 13 14 15 11 C 0.000000 12 C 1.375893 0.000000 13 H 1.070794 2.124127 0.000000 14 H 1.073757 2.124251 1.810376 0.000000 15 H 2.124248 1.073763 3.041314 2.441671 0.000000 16 H 2.124117 1.070798 2.445895 3.041303 1.810391 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 -1.293768 -0.697237 -0.290616 2 6 0 -0.427927 -1.412490 0.494029 3 1 0 -1.829182 -1.206197 -1.070859 4 1 0 -0.123543 -1.043862 1.452178 5 1 0 -0.356898 -2.478431 0.380780 6 6 0 -1.293791 0.697213 -0.290615 7 6 0 -0.427963 1.412483 0.494030 8 1 0 -1.829226 1.206160 -1.070851 9 1 0 -0.356965 2.478425 0.380777 10 1 0 -0.123595 1.043866 1.452191 11 6 0 1.529746 -0.687930 -0.230339 12 6 0 1.529740 0.687962 -0.230344 13 1 0 1.423887 -1.222945 -1.151835 14 1 0 2.037688 -1.220820 0.551311 15 1 0 2.037694 1.220851 0.551308 16 1 0 1.423922 1.222951 -1.151863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454222 3.6240080 2.3545166 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5533483253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess 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. Keep R1 ints in memory in canonical form, NReq=4724304. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208569 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -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=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-10 2.83D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-12 4.93D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.69D-14 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-02 9.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.52D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01489 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10663 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52607 1.57273 1.63116 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88039 1.92906 2.21314 2.29888 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237735 0.464834 0.406085 -0.053648 -0.046105 0.426738 2 C 0.464834 5.307989 -0.038993 0.400320 0.391033 -0.101933 3 H 0.406085 -0.038993 0.451171 0.001903 -0.002546 -0.038916 4 H -0.053648 0.400320 0.001903 0.464864 -0.024171 0.000360 5 H -0.046105 0.391033 -0.002546 -0.024171 0.470318 0.003348 6 C 0.426738 -0.101933 -0.038916 0.000360 0.003348 5.237737 7 C -0.101936 -0.029681 0.002420 -0.000046 0.000194 0.464833 8 H -0.038916 0.002420 -0.001633 0.000042 -0.000044 0.406085 9 H 0.003348 0.000194 -0.000044 -0.000035 -0.000001 -0.046105 10 H 0.000360 -0.000046 0.000042 0.004265 -0.000035 -0.053649 11 C -0.028686 0.057154 0.000679 -0.018153 -0.005133 -0.023490 12 C -0.023490 -0.016154 -0.000030 -0.004677 0.000407 -0.028685 13 H -0.003435 -0.010061 0.000067 0.000590 -0.000223 0.000717 14 H 0.000491 -0.010772 -0.000006 -0.001611 -0.000034 0.000116 15 H 0.000116 0.001089 0.000001 0.000160 -0.000009 0.000491 16 H 0.000717 0.000841 0.000006 0.000012 -0.000011 -0.003434 7 8 9 10 11 12 1 C -0.101936 -0.038916 0.003348 0.000360 -0.028686 -0.023490 2 C -0.029681 0.002420 0.000194 -0.000046 0.057154 -0.016154 3 H 0.002420 -0.001633 -0.000044 0.000042 0.000679 -0.000030 4 H -0.000046 0.000042 -0.000035 0.004265 -0.018153 -0.004677 5 H 0.000194 -0.000044 -0.000001 -0.000035 -0.005133 0.000407 6 C 0.464833 0.406085 -0.046105 -0.053649 -0.023490 -0.028685 7 C 5.307974 -0.038992 0.391033 0.400319 -0.016154 0.057161 8 H -0.038992 0.451169 -0.002546 0.001903 -0.000030 0.000679 9 H 0.391033 -0.002546 0.470319 -0.024171 0.000407 -0.005133 10 H 0.400319 0.001903 -0.024171 0.464867 -0.004677 -0.018152 11 C -0.016154 -0.000030 0.000407 -0.004677 5.343560 0.439461 12 C 0.057161 0.000679 -0.005133 -0.018152 0.439461 5.343547 13 H 0.000841 0.000006 -0.000011 0.000012 0.396624 -0.046145 14 H 0.001089 0.000001 -0.000009 0.000160 0.392402 -0.049500 15 H -0.010771 -0.000006 -0.000034 -0.001611 -0.049501 0.392402 16 H -0.010059 0.000067 -0.000223 0.000590 -0.046147 0.396624 13 14 15 16 1 C -0.003435 0.000491 0.000116 0.000717 2 C -0.010061 -0.010772 0.001089 0.000841 3 H 0.000067 -0.000006 0.000001 0.000006 4 H 0.000590 -0.001611 0.000160 0.000012 5 H -0.000223 -0.000034 -0.000009 -0.000011 6 C 0.000717 0.000116 0.000491 -0.003434 7 C 0.000841 0.001089 -0.010771 -0.010059 8 H 0.000006 0.000001 -0.000006 0.000067 9 H -0.000011 -0.000009 -0.000034 -0.000223 10 H 0.000012 0.000160 -0.001611 0.000590 11 C 0.396624 0.392402 -0.049501 -0.046147 12 C -0.046145 -0.049500 0.392402 0.396624 13 H 0.461726 -0.024575 0.002164 -0.002517 14 H -0.024575 0.478591 -0.002414 0.002164 15 H 0.002164 -0.002414 0.478593 -0.024574 16 H -0.002517 0.002164 -0.024574 0.461728 Mulliken charges: 1 1 C -0.244208 2 C -0.418234 3 H 0.219795 4 H 0.229826 5 H 0.213010 6 C -0.244212 7 C -0.418225 8 H 0.219796 9 H 0.213009 10 H 0.229823 11 C -0.438316 12 C -0.438316 13 H 0.224221 14 H 0.213907 15 H 0.213905 16 H 0.224217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024413 2 C 0.024603 6 C -0.024416 7 C 0.024608 11 C -0.000188 12 C -0.000194 APT charges: 1 1 C -0.109162 2 C 0.065739 3 H 0.029488 4 H 0.012562 5 H 0.016408 6 C -0.109174 7 C 0.065753 8 H 0.029489 9 H 0.016406 10 H 0.012559 11 C -0.048061 12 C -0.048049 13 H 0.009112 14 H 0.023912 15 H 0.023910 16 H 0.009108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079674 2 C 0.094709 6 C -0.079684 7 C 0.094718 11 C -0.015037 12 C -0.015031 Electronic spatial extent (au): = 597.2457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.0000 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4380 YY= -35.8792 ZZ= -37.4487 XY= -0.0001 XZ= 3.1316 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7095 ZZ= 1.1399 XY= -0.0001 XZ= 3.1316 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5924 YYY= -0.0002 ZZZ= 0.4229 XYY= 1.5837 XXY= 0.0003 XXZ= -2.4920 XZZ= 1.1428 YZZ= 0.0001 YYZ= -1.1555 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1745 YYYY= -301.8647 ZZZZ= -99.5501 XXXY= -0.0001 XXXZ= 20.6202 YYYX= -0.0008 YYYZ= 0.0002 ZZZX= 4.3660 ZZZY= 0.0001 XXYY= -119.1895 XXZZ= -80.2037 YYZZ= -69.6691 XXYZ= -0.0002 YYXZ= 5.4946 ZZXY= 0.0001 N-N= 2.275533483253D+02 E-N=-9.934070718717D+02 KE= 2.311840988309D+02 Exact polarizability: 65.866 0.000 73.837 7.845 0.000 45.331 Approx polarizability: 63.461 0.000 72.913 9.114 0.000 42.211 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 --- -818.3585 -0.0011 -0.0011 -0.0008 0.6952 1.2321 Low frequencies --- 1.8106 166.5567 284.3712 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8826279 2.3427270 1.2186348 Diagonal vibrational hyperpolarizability: 62.9783929 -0.0002416 4.2588570 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 -- -818.3585 166.5567 284.3712 Red. masses -- 7.0073 2.0104 4.4037 Frc consts -- 2.7650 0.0329 0.2098 IR Inten -- 9.3094 0.6928 1.1446 Raman Activ -- 185.9278 0.1521 5.9194 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 2 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 3 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.11 4 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 5 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 6 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 7 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 8 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 9 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 10 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 11 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 12 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 13 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 14 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 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 -- 324.4586 426.9276 476.4033 Red. masses -- 2.7560 2.5597 2.6360 Frc consts -- 0.1709 0.2749 0.3525 IR Inten -- 0.5651 0.2497 2.9922 Raman Activ -- 10.2446 8.2715 7.0850 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 2 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 3 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 4 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 5 1 -0.03 0.03 0.28 0.04 0.20 0.33 -0.14 0.01 0.05 6 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 7 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 8 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 9 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 10 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.05 0.13 11 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 12 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 13 1 -0.26 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 14 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 15 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 16 1 -0.26 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 7 8 9 A A A Frequencies -- 567.4709 668.8418 730.6731 Red. masses -- 2.6458 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5512 0.2282 4.0982 Raman Activ -- 6.5078 1.1965 15.1464 Depolar (P) -- 0.7500 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 2 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 3 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 4 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 5 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 6 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 7 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 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 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 10 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 11 6 -0.13 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 12 6 0.13 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 13 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 14 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 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 -- 789.5402 867.8396 896.3970 Red. masses -- 1.2067 1.2975 1.4426 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8252 0.7210 1.1293 Raman Activ -- 9.6586 107.6750 4.5571 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8002 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 2 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 3 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 4 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 5 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 6 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 7 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 8 1 0.37 -0.04 -0.29 -0.04 0.04 0.07 0.09 -0.01 -0.12 9 1 0.36 -0.11 -0.29 0.24 -0.04 -0.04 0.44 -0.11 -0.32 10 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.13 0.18 11 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 12 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 13 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.01 -0.02 0.03 14 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.05 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 -- 966.5355 1045.2457 1090.3351 Red. masses -- 1.0262 1.7382 1.2143 Frc consts -- 0.5648 1.1189 0.8506 IR Inten -- 0.4608 16.8375 18.8150 Raman Activ -- 7.3621 11.3123 6.4955 Depolar (P) -- 0.6251 0.0495 0.1018 Depolar (U) -- 0.7693 0.0943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 2 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 3 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 4 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 5 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.38 0.03 -0.18 6 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 8 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 9 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.38 -0.03 -0.18 10 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 11 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 12 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 13 1 -0.09 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 14 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 15 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.07 0.03 0.02 16 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1097.9496 1115.9772 1145.9364 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9290 IR Inten -- 15.9817 0.6189 12.5458 Raman Activ -- 1.8855 0.4123 0.8698 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 2 6 -0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 3 1 0.03 -0.04 0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 4 1 0.30 0.07 -0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 5 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 6 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 7 6 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 8 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 9 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 10 1 -0.30 0.07 0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 11 6 0.05 0.01 -0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 12 6 -0.05 0.01 0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 13 1 -0.12 -0.11 0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 14 1 -0.44 -0.08 0.21 -0.28 0.07 0.16 0.08 -0.02 -0.04 15 1 0.44 -0.08 -0.21 0.28 0.07 -0.16 -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 -- 1176.2985 1176.5711 1213.3386 Red. masses -- 1.3123 1.1824 1.4727 Frc consts -- 1.0698 0.9644 1.2774 IR Inten -- 0.1808 59.6968 1.0154 Raman Activ -- 0.7591 1.2915 12.8743 Depolar (P) -- 0.7500 0.5366 0.1318 Depolar (U) -- 0.8571 0.6984 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.01 0.03 0.07 0.08 0.05 2 6 0.06 0.02 -0.04 0.05 -0.01 -0.04 -0.07 0.01 -0.04 3 1 -0.03 -0.03 0.04 -0.05 0.14 -0.02 -0.17 0.46 -0.02 4 1 -0.39 -0.09 0.16 -0.43 0.03 0.11 -0.17 0.26 -0.11 5 1 -0.28 -0.02 0.10 -0.13 -0.04 0.17 0.28 0.04 0.01 6 6 0.01 -0.01 -0.02 0.00 -0.01 0.03 0.07 -0.08 0.05 7 6 -0.06 0.02 0.04 0.05 0.01 -0.04 -0.07 -0.01 -0.04 8 1 0.02 -0.03 -0.04 -0.05 -0.14 -0.02 -0.17 -0.46 -0.02 9 1 0.28 -0.02 -0.10 -0.13 0.04 0.17 0.28 -0.04 0.01 10 1 0.39 -0.09 -0.16 -0.43 -0.03 0.11 -0.17 -0.26 -0.11 11 6 0.08 0.02 -0.03 0.05 -0.01 -0.02 -0.02 0.01 0.01 12 6 -0.08 0.02 0.03 0.05 0.01 -0.02 -0.02 -0.01 0.01 13 1 -0.26 -0.07 0.07 -0.31 -0.14 0.10 0.12 0.06 -0.05 14 1 -0.32 -0.11 0.13 -0.27 -0.11 0.11 0.14 0.06 -0.06 15 1 0.32 -0.10 -0.13 -0.28 0.11 0.12 0.14 -0.06 -0.06 16 1 0.26 -0.07 -0.07 -0.31 0.14 0.10 0.12 -0.06 -0.05 22 23 24 A A A Frequencies -- 1230.9246 1349.8194 1387.0651 Red. masses -- 1.5184 1.8537 1.5029 Frc consts -- 1.3555 1.9899 1.7036 IR Inten -- 0.4113 0.6847 0.0016 Raman Activ -- 5.5568 41.4227 1.6359 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.02 -0.05 0.03 0.04 0.01 0.06 2 6 -0.04 0.12 -0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 3 1 0.15 -0.34 0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 4 1 0.21 -0.18 0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 5 1 -0.39 0.13 -0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 6 6 0.01 -0.08 0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 7 6 0.04 0.12 0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 8 1 -0.15 -0.34 -0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 9 1 0.39 0.13 0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 10 1 -0.21 -0.18 -0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 11 6 -0.01 0.00 0.01 -0.02 0.18 0.00 0.03 0.00 0.10 12 6 0.01 0.00 -0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 13 1 0.02 0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.13 14 1 0.04 0.01 -0.02 0.11 0.35 0.02 -0.09 -0.34 -0.07 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 0.13 25 26 27 A A A Frequencies -- 1401.3916 1438.6561 1597.4660 Red. masses -- 1.4782 1.5599 1.2300 Frc consts -- 1.7104 1.9022 1.8493 IR Inten -- 0.0237 0.4904 2.9589 Raman Activ -- 4.8405 5.4988 5.3713 Depolar (P) -- 0.7500 0.3038 0.7500 Depolar (U) -- 0.8571 0.4661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 -0.06 0.04 -0.07 0.05 -0.06 0.06 2 6 0.05 0.01 0.07 0.06 -0.01 0.07 0.01 0.00 0.02 3 1 -0.16 0.27 -0.17 -0.21 0.44 -0.23 -0.13 0.37 -0.10 4 1 0.21 -0.21 0.11 0.22 -0.21 0.11 -0.10 0.34 -0.09 5 1 -0.06 0.00 0.01 -0.02 -0.03 0.08 -0.20 0.04 -0.38 6 6 0.04 -0.01 0.07 -0.06 -0.04 -0.07 -0.05 -0.06 -0.06 7 6 -0.05 0.01 -0.07 0.06 0.01 0.07 -0.01 0.00 -0.02 8 1 0.16 0.27 0.17 -0.21 -0.44 -0.23 0.13 0.37 0.10 9 1 0.06 0.00 -0.01 -0.02 0.03 0.08 0.20 0.04 0.38 10 1 -0.21 -0.21 -0.11 0.22 0.21 0.11 0.10 0.34 0.09 11 6 0.03 0.00 0.08 0.01 0.09 -0.01 0.00 0.00 0.00 12 6 -0.03 0.00 -0.08 0.01 -0.09 -0.01 0.00 0.00 0.00 13 1 0.08 0.30 -0.10 -0.09 0.16 -0.02 0.01 -0.01 0.00 14 1 -0.17 -0.33 -0.03 -0.07 0.15 0.08 0.01 0.00 -0.01 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 -- 1633.1302 1634.1315 1690.4438 Red. masses -- 1.1065 1.8250 1.2488 Frc consts -- 1.7388 2.8714 2.1025 IR Inten -- 2.7756 7.5475 3.6962 Raman Activ -- 4.4661 11.7925 12.2658 Depolar (P) -- 0.7500 0.4572 0.5178 Depolar (U) -- 0.8571 0.6275 0.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 -0.04 3 1 0.01 -0.01 0.00 0.20 -0.31 0.16 -0.01 0.02 0.01 4 1 0.00 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 0.09 5 1 0.01 0.00 0.00 0.26 -0.06 0.33 0.13 0.00 0.31 6 6 0.00 0.00 0.00 -0.03 -0.18 -0.02 0.01 0.01 0.01 7 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 -0.04 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 0.26 0.06 0.33 0.13 0.00 0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 0.09 11 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 -0.02 0.08 0.01 12 6 0.01 0.07 0.00 0.02 0.01 -0.01 -0.02 -0.08 0.01 13 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 0.17 -0.26 0.18 14 1 0.01 -0.38 -0.31 -0.05 0.15 0.14 0.02 -0.25 -0.25 15 1 -0.01 -0.38 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 -- 1724.7996 1736.3274 3315.6569 Red. masses -- 1.8400 2.0132 1.0595 Frc consts -- 3.2251 3.5760 6.8627 IR Inten -- 2.7532 2.7275 1.8991 Raman Activ -- 16.6274 9.1904 7.4182 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 -0.01 -0.01 -0.02 2 6 0.05 -0.07 0.05 0.08 -0.09 0.09 -0.01 0.02 -0.01 3 1 0.07 -0.12 0.04 0.10 -0.36 0.05 0.15 0.14 0.21 4 1 -0.07 0.38 -0.09 -0.07 0.39 -0.05 0.05 0.07 0.16 5 1 -0.10 -0.05 -0.26 -0.16 -0.07 -0.34 0.02 -0.30 -0.04 6 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 0.01 -0.01 0.02 7 6 0.05 0.07 0.05 -0.08 -0.09 -0.09 0.01 0.02 0.01 8 1 0.07 0.12 0.04 -0.10 -0.36 -0.05 -0.15 0.14 -0.21 9 1 -0.10 0.05 -0.26 0.16 -0.07 0.34 -0.02 -0.30 0.04 10 1 -0.07 -0.38 -0.09 0.07 0.39 0.05 -0.05 0.07 -0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 13 1 0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 0.14 0.25 14 1 -0.04 -0.22 -0.21 -0.02 0.00 0.01 -0.21 0.22 -0.34 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 -- 3319.2654 3323.5576 3331.7241 Red. masses -- 1.0706 1.0626 1.0705 Frc consts -- 6.9497 6.9157 7.0010 IR Inten -- 0.8354 11.1014 32.0842 Raman Activ -- 73.5000 77.0804 8.0390 Depolar (P) -- 0.7500 0.5739 0.7499 Depolar (U) -- 0.8571 0.7293 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 2 6 0.00 -0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 3 1 -0.26 -0.24 -0.37 -0.13 -0.12 -0.19 0.18 0.17 0.26 4 1 -0.02 -0.02 -0.05 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 5 1 -0.01 0.21 0.03 -0.04 0.54 0.07 -0.03 0.45 0.06 6 6 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 7 6 0.00 -0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 0.26 -0.24 0.37 -0.13 0.12 -0.19 -0.18 0.17 -0.26 9 1 0.01 0.21 -0.03 -0.04 -0.54 0.07 0.03 0.45 -0.06 10 1 0.02 -0.02 0.04 -0.10 0.13 -0.29 0.11 -0.13 0.31 11 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.03 0.11 0.20 -0.01 -0.05 -0.08 0.01 0.05 0.09 14 1 -0.16 0.18 -0.27 0.07 -0.07 0.11 -0.07 0.07 -0.10 15 1 0.17 0.18 0.27 0.07 0.07 0.11 0.07 0.07 0.11 16 1 -0.03 0.11 -0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.09 37 38 39 A A A Frequencies -- 3334.8127 3348.0962 3395.5561 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9807 7.1996 7.5509 IR Inten -- 12.9098 14.2415 0.4578 Raman Activ -- 127.8489 227.4507 57.8177 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 3 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 4 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.17 5 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 6 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 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 0.13 -0.01 -0.01 -0.19 0.02 -0.01 -0.14 0.01 10 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 0.06 -0.06 0.17 11 6 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 12 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 13 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 14 1 0.26 -0.27 0.41 -0.02 0.03 -0.04 0.16 -0.17 0.25 15 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 -0.16 -0.17 -0.25 16 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 40 41 42 A A A Frequencies -- 3408.3202 3408.9656 3425.5323 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6130 7.7086 IR Inten -- 12.8854 4.7849 20.2358 Raman Activ -- 14.2148 80.9162 37.7624 Depolar (P) -- 0.7500 0.7158 0.6935 Depolar (U) -- 0.8571 0.8343 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 -0.01 -0.05 -0.05 0.00 0.01 0.01 3 1 0.04 0.03 0.06 0.05 0.05 0.08 -0.01 -0.01 -0.01 4 1 0.17 0.19 0.49 0.17 0.20 0.51 -0.04 -0.05 -0.12 5 1 -0.03 0.35 0.03 -0.03 0.37 0.04 0.01 -0.08 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 8 1 -0.04 0.04 -0.06 0.05 -0.05 0.07 -0.01 0.01 -0.01 9 1 0.03 0.36 -0.03 -0.03 -0.37 0.04 0.01 0.08 -0.01 10 1 -0.17 0.19 -0.49 0.17 -0.19 0.50 -0.04 0.05 -0.12 11 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.02 0.01 0.06 12 6 0.01 0.00 0.02 0.00 0.00 0.02 0.02 -0.01 0.06 13 1 0.02 0.09 0.16 -0.02 -0.07 -0.12 -0.06 -0.29 -0.48 14 1 0.07 -0.07 0.11 -0.03 0.04 -0.05 -0.18 0.20 -0.28 15 1 -0.07 -0.07 -0.10 -0.03 -0.04 -0.05 -0.18 -0.20 -0.28 16 1 -0.02 0.09 -0.16 -0.02 0.07 -0.12 -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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 405.97746 497.99593 766.50179 X 0.99975 0.00000 0.02224 Y 0.00000 1.00000 0.00000 Z -0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11300 Rotational constants (GHZ): 4.44542 3.62401 2.35452 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.1 (Joules/Mol) 95.29999 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.64 409.15 466.82 614.25 685.44 (Kelvin) 816.46 962.31 1051.27 1135.97 1248.63 1289.71 1390.63 1503.87 1568.75 1579.70 1605.64 1648.74 1692.43 1692.82 1745.72 1771.02 1942.09 1995.67 2016.29 2069.90 2298.39 2349.71 2351.15 2432.17 2481.60 2498.18 4770.48 4775.68 4781.85 4793.60 4798.05 4817.16 4885.44 4903.81 4904.74 4928.57 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.198 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285953D-56 -56.543706 -130.196694 Total V=0 0.204921D+14 13.311586 30.651059 Vib (Bot) 0.694273D-69 -69.158470 -159.243262 Vib (Bot) 1 0.121130D+01 0.083252 0.191695 Vib (Bot) 2 0.674526D+00 -0.171001 -0.393745 Vib (Bot) 3 0.577821D+00 -0.238207 -0.548491 Vib (Bot) 4 0.409099D+00 -0.388172 -0.893798 Vib (Bot) 5 0.352142D+00 -0.453282 -1.043721 Vib (Bot) 6 0.271890D+00 -0.565607 -1.302358 Vib (V=0) 0.497533D+01 0.696822 1.604491 Vib (V=0) 1 0.181044D+01 0.257784 0.593569 Vib (V=0) 2 0.133963D+01 0.126986 0.292396 Vib (V=0) 3 0.126412D+01 0.101788 0.234375 Vib (V=0) 4 0.114604D+01 0.059198 0.136309 Vib (V=0) 5 0.111156D+01 0.045932 0.105763 Vib (V=0) 6 0.106914D+01 0.029036 0.066858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140918D+06 5.148967 11.855934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002124 -0.000000806 -0.000000701 2 6 0.000003423 0.000000975 0.000001544 3 1 -0.000000583 -0.000000095 0.000001411 4 1 -0.000000447 0.000001219 0.000001006 5 1 0.000000324 0.000000413 -0.000000049 6 6 0.000000660 -0.000003965 -0.000002048 7 6 -0.000001879 0.000001849 0.000001881 8 1 0.000000315 -0.000000133 0.000000293 9 1 -0.000000136 -0.000000559 0.000000043 10 1 0.000000800 0.000001016 -0.000002460 11 6 0.000014257 0.000004146 0.000000639 12 6 -0.000015334 0.000000626 -0.000001490 13 1 0.000000831 -0.000000816 -0.000003200 14 1 -0.000001231 -0.000004142 0.000000739 15 1 0.000000152 0.000000866 0.000000031 16 1 0.000000971 -0.000000595 0.000002361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015334 RMS 0.000003422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013632 RMS 0.000001589 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07843 0.00309 0.00855 0.01295 0.01424 Eigenvalues --- 0.01640 0.01747 0.01830 0.01990 0.02139 Eigenvalues --- 0.02367 0.02505 0.02891 0.02897 0.03265 Eigenvalues --- 0.04457 0.05458 0.05738 0.07209 0.07921 Eigenvalues --- 0.09181 0.09194 0.10406 0.12556 0.13179 Eigenvalues --- 0.14851 0.14931 0.21135 0.31496 0.31858 Eigenvalues --- 0.35710 0.37207 0.38115 0.39358 0.39564 Eigenvalues --- 0.39657 0.39705 0.39927 0.40551 0.51300 Eigenvalues --- 0.52527 0.55717 Eigenvectors required to have negative eigenvalues: R13 R6 D45 R14 R7 1 0.29214 0.26072 0.22563 0.22330 0.20894 A21 A20 D41 A10 A8 1 0.20565 -0.20469 -0.20099 0.18273 -0.18124 Angle between quadratic step and forces= 69.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R2 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63513 0.00000 0.00000 0.00000 0.00000 2.63512 R4 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 4.69551 0.00000 0.00000 0.00007 0.00007 4.69558 R7 4.50806 0.00000 0.00000 0.00002 0.00002 4.50808 R8 4.43735 0.00000 0.00000 0.00004 0.00004 4.43739 R9 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R10 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R11 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R12 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R13 4.69564 0.00000 0.00000 -0.00006 -0.00006 4.69558 R14 4.50814 0.00000 0.00000 -0.00006 -0.00006 4.50808 R15 2.60006 -0.00001 0.00000 -0.00002 -0.00002 2.60004 R16 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R17 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R19 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 A1 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12009 0.00000 0.00000 -0.00001 -0.00001 2.12008 A3 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A4 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A5 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A6 1.62263 0.00000 0.00000 0.00001 0.00001 1.62264 A7 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A8 1.93328 0.00000 0.00000 0.00001 0.00001 1.93328 A9 1.52737 0.00000 0.00000 0.00001 0.00001 1.52738 A10 1.17805 0.00000 0.00000 -0.00001 -0.00001 1.17803 A11 1.46299 0.00000 0.00000 -0.00001 -0.00001 1.46298 A12 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A13 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A14 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A15 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A16 2.10877 0.00000 0.00000 0.00000 0.00000 2.10878 A17 1.62264 0.00000 0.00000 0.00000 0.00000 1.62264 A18 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A19 1.52738 0.00000 0.00000 0.00000 0.00000 1.52738 A20 1.93329 0.00000 0.00000 -0.00001 -0.00001 1.93328 A21 1.17803 0.00000 0.00000 0.00001 0.00001 1.17803 A22 1.72056 0.00000 0.00000 -0.00001 -0.00001 1.72055 A23 2.05318 0.00000 0.00000 0.00004 0.00004 2.05322 A24 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A25 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09010 A26 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 A27 1.72054 0.00000 0.00000 0.00001 0.00001 1.72055 A28 1.30818 0.00000 0.00000 -0.00001 -0.00001 1.30817 A29 2.05323 0.00000 0.00000 -0.00001 -0.00001 2.05322 A30 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A31 2.09396 0.00000 0.00000 0.00002 0.00002 2.09397 A32 2.01006 0.00000 0.00000 -0.00001 -0.00001 2.01004 A33 1.09478 0.00000 0.00000 -0.00004 -0.00004 1.09475 A34 1.09474 0.00000 0.00000 0.00001 0.00001 1.09475 D1 -2.79402 0.00000 0.00000 0.00004 0.00004 -2.79398 D2 -0.09271 0.00000 0.00000 0.00002 0.00002 -0.09269 D3 1.45782 0.00000 0.00000 0.00003 0.00003 1.45785 D4 0.58215 0.00000 0.00000 0.00002 0.00002 0.58217 D5 -2.99972 0.00000 0.00000 0.00000 0.00000 -2.99972 D6 -1.44919 0.00000 0.00000 0.00001 0.00001 -1.44918 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90848 0.00000 0.00000 0.00001 0.00001 2.90849 D9 -2.90846 0.00000 0.00000 -0.00003 -0.00003 -2.90849 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.76393 0.00000 0.00000 -0.00001 -0.00001 -1.76394 D12 -2.13486 0.00000 0.00000 -0.00001 -0.00001 -2.13487 D13 1.79602 0.00000 0.00000 0.00001 0.00001 1.79603 D14 1.42509 0.00000 0.00000 0.00001 0.00001 1.42511 D15 0.10195 0.00000 0.00000 0.00000 0.00000 0.10195 D16 -0.26898 0.00000 0.00000 0.00000 0.00000 -0.26898 D17 1.93749 0.00000 0.00000 0.00000 0.00000 1.93749 D18 -0.23790 0.00000 0.00000 -0.00001 -0.00001 -0.23791 D19 -2.25324 0.00000 0.00000 -0.00001 -0.00001 -2.25325 D20 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 D21 -0.25191 0.00000 0.00000 -0.00001 -0.00001 -0.25192 D22 2.99971 0.00000 0.00000 0.00001 0.00001 2.99972 D23 -0.58219 0.00000 0.00000 0.00002 0.00002 -0.58217 D24 1.44917 0.00000 0.00000 0.00001 0.00001 1.44918 D25 0.09270 0.00000 0.00000 -0.00001 -0.00001 0.09269 D26 2.79398 0.00000 0.00000 0.00000 0.00000 2.79398 D27 -1.45785 0.00000 0.00000 -0.00001 -0.00001 -1.45785 D28 1.76395 0.00000 0.00000 -0.00001 -0.00001 1.76394 D29 -1.79604 0.00000 0.00000 0.00000 0.00000 -1.79603 D30 -0.10194 0.00000 0.00000 -0.00001 -0.00001 -0.10195 D31 -1.93750 0.00000 0.00000 0.00001 0.00001 -1.93749 D32 2.25324 0.00000 0.00000 0.00001 0.00001 2.25325 D33 0.23789 0.00000 0.00000 0.00001 0.00001 0.23791 D34 -2.02567 0.00000 0.00000 0.00000 0.00000 -2.02568 D35 2.18703 0.00000 0.00000 -0.00001 -0.00001 2.18702 D36 0.25190 0.00000 0.00000 0.00001 0.00001 0.25192 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.35290 0.00000 0.00000 0.00000 0.00000 1.35290 D39 -2.25063 0.00000 0.00000 0.00001 0.00001 -2.25062 D40 2.25057 0.00000 0.00000 0.00005 0.00005 2.25062 D41 -2.67970 0.00000 0.00000 0.00004 0.00004 -2.67966 D42 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D43 -1.35290 0.00000 0.00000 0.00000 0.00000 -1.35290 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 2.67966 0.00000 0.00000 0.00000 0.00000 2.67966 D46 0.11188 0.00000 0.00000 0.00000 0.00000 0.11188 D47 -1.97844 0.00000 0.00000 -0.00002 -0.00002 -1.97845 D48 1.60483 0.00000 0.00000 0.00003 0.00003 1.60486 D49 -0.11188 0.00000 0.00000 -0.00001 -0.00001 -0.11188 D50 1.97845 0.00000 0.00000 0.00001 0.00001 1.97845 D51 -1.60488 0.00000 0.00000 0.00002 0.00002 -1.60486 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.331834D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0708 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,13) 2.4848 -DE/DX = 0.0 ! ! R7 R(4,11) 2.3856 -DE/DX = 0.0 ! ! R8 R(4,14) 2.3481 -DE/DX = 0.0 ! ! R9 R(6,7) 1.37 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R13 R(7,16) 2.4848 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3856 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9156 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4724 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.2732 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.8241 -DE/DX = 0.0 ! ! A5 A(1,2,5) 119.9623 -DE/DX = 0.0 ! ! A6 A(1,2,13) 92.9701 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.6527 -DE/DX = 0.0 ! ! A8 A(4,2,13) 110.7685 -DE/DX = 0.0 ! ! A9 A(5,2,13) 87.5119 -DE/DX = 0.0 ! ! A10 A(2,4,11) 67.497 -DE/DX = 0.0 ! ! A11 A(2,4,14) 83.8229 -DE/DX = 0.0 ! ! A12 A(1,6,7) 121.4719 -DE/DX = 0.0 ! ! A13 A(1,6,8) 118.2735 -DE/DX = 0.0 ! ! A14 A(7,6,8) 118.9159 -DE/DX = 0.0 ! ! A15 A(6,7,9) 119.9618 -DE/DX = 0.0 ! ! A16 A(6,7,10) 120.8236 -DE/DX = 0.0 ! ! A17 A(6,7,16) 92.9703 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.6529 -DE/DX = 0.0 ! ! A19 A(9,7,16) 87.5126 -DE/DX = 0.0 ! ! A20 A(10,7,16) 110.7693 -DE/DX = 0.0 ! ! A21 A(7,10,12) 67.4959 -DE/DX = 0.0 ! ! A22 A(4,11,12) 98.5807 -DE/DX = 0.0 ! ! A23 A(4,11,13) 117.6385 -DE/DX = 0.0 ! ! A24 A(12,11,13) 119.9761 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.7548 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1672 -DE/DX = 0.0 ! ! A27 A(10,12,11) 98.5799 -DE/DX = 0.0 ! ! A28 A(10,12,15) 74.9534 -DE/DX = 0.0 ! ! A29 A(10,12,16) 117.6415 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.754 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.9749 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1678 -DE/DX = 0.0 ! ! A33 A(2,13,11) 62.7266 -DE/DX = 0.0 ! ! A34 A(7,16,12) 62.724 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -160.0858 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -5.3118 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 83.527 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 33.3547 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -171.8713 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -83.0325 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.6434 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.6425 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,4,11) -101.0658 -DE/DX = 0.0 ! ! D12 D(1,2,4,14) -122.3184 -DE/DX = 0.0 ! ! D13 D(5,2,4,11) 102.9043 -DE/DX = 0.0 ! ! D14 D(5,2,4,14) 81.6518 -DE/DX = 0.0 ! ! D15 D(13,2,4,11) 5.8411 -DE/DX = 0.0 ! ! D16 D(13,2,4,14) -15.4115 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) 111.0099 -DE/DX = 0.0 ! ! D18 D(4,2,13,11) -13.6307 -DE/DX = 0.0 ! ! D19 D(5,2,13,11) -129.1012 -DE/DX = 0.0 ! ! D20 D(2,4,11,12) 116.0627 -DE/DX = 0.0 ! ! D21 D(2,4,11,13) -14.4331 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 171.8709 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) -33.357 -DE/DX = 0.0 ! ! D24 D(1,6,7,16) 83.0312 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 5.3113 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.0834 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) -83.5284 -DE/DX = 0.0 ! ! D28 D(6,7,10,12) 101.0668 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -102.9053 -DE/DX = 0.0 ! ! D30 D(16,7,10,12) -5.8407 -DE/DX = 0.0 ! ! D31 D(6,7,16,12) -111.0103 -DE/DX = 0.0 ! ! D32 D(9,7,16,12) 129.1013 -DE/DX = 0.0 ! ! D33 D(10,7,16,12) 13.6302 -DE/DX = 0.0 ! ! D34 D(7,10,12,11) -116.0625 -DE/DX = 0.0 ! ! D35 D(7,10,12,15) 125.3074 -DE/DX = 0.0 ! ! D36 D(7,10,12,16) 14.4329 -DE/DX = 0.0 ! ! D37 D(4,11,12,10) -0.0004 -DE/DX = 0.0 ! ! D38 D(4,11,12,15) 77.5157 -DE/DX = 0.0 ! ! D39 D(4,11,12,16) -128.9514 -DE/DX = 0.0 ! ! D40 D(13,11,12,10) 128.9482 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) -153.5357 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) -0.0028 -DE/DX = 0.0 ! ! D43 D(14,11,12,10) -77.5155 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) 0.0006 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) 153.5334 -DE/DX = 0.0 ! ! D46 D(4,11,13,2) 6.4102 -DE/DX = 0.0 ! ! D47 D(12,11,13,2) -113.3561 -DE/DX = 0.0 ! ! D48 D(14,11,13,2) 91.9501 -DE/DX = 0.0 ! ! D49 D(10,12,16,7) -6.41 -DE/DX = 0.0 ! ! D50 D(11,12,16,7) 113.3567 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:52:19 2013.