Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81424/Gau-21528.inp" -scrdir="/home/scan-user-1/run/81424/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21529. 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 25-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5493512.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- opt + freq cyclohexene ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63348 -0.65611 0. C 0.89275 -0.65611 0. C 0.02224 1.75202 0. C -1.15122 0.77613 0.00078 H -1.00678 -1.20281 -0.9032 H -1.78733 0.95794 0.90428 H -0.35885 2.80628 0.00003 H 1.27382 -1.71036 0. C 1.12111 1.35422 1.55395 H 1.9775 2.07563 1.5668 H 0.50715 1.54498 2.47082 C 1.68031 -0.06345 1.63251 H 2.80002 -0.0714 1.64643 H 1.32899 -0.60229 2.54915 H 0.64704 1.57265 -0.91331 H 1.2589 -0.11852 -0.91303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.907 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.121 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.9444 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.121 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.526 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.8732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 114.3927 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 109.0637 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 98.7359 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 109.8745 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.4132 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.8742 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 107.656 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 109.0642 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 112.6134 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 109.8752 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 107.6622 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2558 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4724 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 108.0339 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 108.0385 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 115.9967 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.521 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.4825 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 95.3538 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 114.9215 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 114.9377 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.9407 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.975 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 70.0162 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -59.542 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -168.7666 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 61.6752 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -120.693 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 118.5613 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -63.4727 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.3104 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 53.7894 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9555 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.7385 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -62.7825 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 63.3738 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -53.8431 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -179.3641 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) -58.8127 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -57.064 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 64.1528 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) -179.3038 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) -179.287 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -63.3105 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 58.6778 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -58.0182 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 57.9583 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 179.9467 calculate D2E/DX2 analytically ! ! D32 D(15,3,9,10) 63.2561 calculate D2E/DX2 analytically ! ! D33 D(15,3,9,11) 179.2326 calculate D2E/DX2 analytically ! ! D34 D(15,3,9,12) -58.779 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 0.0659 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 119.6711 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -119.5691 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -121.7109 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -2.1057 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.6541 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 121.8186 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.5762 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 2.1836 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 -0.633484 -0.656109 0.000000 2 6 0 0.892749 -0.656109 0.000000 3 6 0 0.022243 1.752022 0.000000 4 6 0 -1.151222 0.776133 0.000781 5 1 0 -1.006776 -1.202806 -0.903203 6 1 0 -1.787333 0.957942 0.904278 7 1 0 -0.358845 2.806277 0.000032 8 1 0 1.273825 -1.710360 0.000002 9 6 0 1.121109 1.354220 1.553945 10 1 0 1.977502 2.075633 1.566801 11 1 0 0.507147 1.544980 2.470815 12 6 0 1.680310 -0.063454 1.632512 13 1 0 2.800020 -0.071405 1.646427 14 1 0 1.328987 -0.602292 2.549149 15 1 0 0.647039 1.572648 -0.913313 16 1 0 1.258895 -0.118524 -0.913031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.923198 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 C 3.087841 2.551140 1.944351 2.812471 4.135680 10 H 4.090785 3.330761 2.526386 3.732296 5.074938 11 H 3.500108 3.331427 2.526446 3.072846 4.607199 12 C 2.893091 1.906984 2.951311 3.374170 3.866317 13 H 3.852473 2.586558 3.708322 4.363346 4.719362 14 H 3.217507 2.586766 3.707902 3.813879 4.211311 15 H 2.727862 2.421130 1.121020 2.168812 3.230843 16 H 2.168807 1.121020 2.421132 2.728393 2.511778 6 7 8 9 10 6 H 0.000000 7 H 2.504911 0.000000 8 H 4.160317 4.802668 0.000000 9 C 3.006350 2.591019 3.439434 0.000000 10 H 3.982732 2.906394 4.157374 1.119826 0.000000 11 H 2.839593 2.906129 4.158118 1.119817 1.805762 12 C 3.687563 3.880528 2.354277 1.526000 2.160632 13 H 4.759637 4.579312 2.779597 2.204473 2.300575 14 H 3.853749 4.578768 2.780109 2.204899 2.925210 15 H 3.099623 1.835169 3.464844 2.521868 2.859037 16 H 3.706872 3.464857 1.835155 2.876444 3.388257 11 12 13 14 15 11 H 0.000000 12 C 2.160121 0.000000 13 H 2.923967 1.119825 0.000000 14 H 2.300507 1.119820 1.805737 0.000000 15 H 3.387132 3.197765 3.726997 4.145366 0.000000 16 H 3.844839 2.580777 2.987994 3.496517 1.798452 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 1.172430 -1.018532 -0.400629 2 6 0 -0.056021 -1.235364 0.478735 3 6 0 0.613340 1.236012 0.512346 4 6 0 1.570073 0.451459 -0.381254 5 1 0 2.015848 -1.653272 -0.026795 6 1 0 1.543682 0.873924 -1.417992 7 1 0 0.906353 2.317959 0.527041 8 1 0 -0.349044 -2.317300 0.464006 9 6 0 -1.187882 0.958398 -0.165171 10 1 0 -1.894189 1.542244 0.478464 11 1 0 -1.240150 1.388734 -1.197676 12 6 0 -1.666163 -0.489682 -0.219828 13 1 0 -2.575559 -0.654126 0.412599 14 1 0 -1.920205 -0.807989 -1.262968 15 1 0 0.654631 0.815846 1.550826 16 1 0 0.183967 -0.919767 1.527300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6818576 3.4743161 2.3945447 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4983037358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.431029911 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0141 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573676. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-01 1.47D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-02 4.75D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-04 2.67D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.06D-07 1.37D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.88D-10 2.97D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.49D-13 8.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 250 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20852 -10.20792 -10.20217 -10.20122 -10.19993 Alpha occ. eigenvalues -- -10.19967 -0.79110 -0.72892 -0.69111 -0.60535 Alpha occ. eigenvalues -- -0.57663 -0.51020 -0.45859 -0.44420 -0.40673 Alpha occ. eigenvalues -- -0.38279 -0.36814 -0.36006 -0.34223 -0.32608 Alpha occ. eigenvalues -- -0.32144 -0.26101 -0.19788 Alpha virt. eigenvalues -- -0.07599 0.03620 0.08711 0.10436 0.11607 Alpha virt. eigenvalues -- 0.12600 0.14643 0.14834 0.16520 0.17236 Alpha virt. eigenvalues -- 0.19451 0.21678 0.22728 0.25072 0.25690 Alpha virt. eigenvalues -- 0.28865 0.32651 0.48672 0.51876 0.54139 Alpha virt. eigenvalues -- 0.57404 0.58128 0.59087 0.61017 0.61093 Alpha virt. eigenvalues -- 0.61543 0.65268 0.67304 0.69021 0.72692 Alpha virt. eigenvalues -- 0.75943 0.76784 0.78620 0.82840 0.83512 Alpha virt. eigenvalues -- 0.85117 0.86913 0.88649 0.89841 0.91234 Alpha virt. eigenvalues -- 0.92410 0.93493 0.95146 0.96978 1.02979 Alpha virt. eigenvalues -- 1.12845 1.19309 1.23225 1.32928 1.37600 Alpha virt. eigenvalues -- 1.41635 1.42536 1.55399 1.60141 1.64459 Alpha virt. eigenvalues -- 1.69638 1.75084 1.81230 1.82954 1.86505 Alpha virt. eigenvalues -- 1.94724 1.98829 2.00968 2.03399 2.05265 Alpha virt. eigenvalues -- 2.07988 2.12848 2.16374 2.19881 2.20165 Alpha virt. eigenvalues -- 2.27199 2.29927 2.31235 2.36149 2.39443 Alpha virt. eigenvalues -- 2.40804 2.43661 2.58040 2.60988 2.64997 Alpha virt. eigenvalues -- 2.77829 4.04926 4.18339 4.22797 4.33006 Alpha virt. eigenvalues -- 4.46261 4.55470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162409 0.387987 -0.067452 0.471563 0.355793 -0.044856 2 C 0.387987 5.132877 -0.033325 -0.070087 -0.050426 0.004591 3 C -0.067452 -0.033325 5.111573 0.408024 0.004123 -0.051794 4 C 0.471563 -0.070087 0.408024 5.132508 -0.043630 0.357497 5 H 0.355793 -0.050426 0.004123 -0.043630 0.574495 0.001416 6 H -0.044856 0.004591 -0.051794 0.357497 0.001416 0.575353 7 H 0.006032 0.001229 0.349896 -0.032649 -0.000240 -0.004688 8 H -0.036758 0.350633 0.001675 0.006154 -0.004016 -0.000224 9 C -0.008283 -0.049575 0.283971 -0.025098 0.000296 0.002074 10 H -0.000031 0.004041 -0.018796 0.001629 -0.000001 -0.000121 11 H 0.000932 0.003559 -0.020960 -0.003149 0.000013 0.002014 12 C -0.013573 0.295663 -0.024148 -0.012768 0.001839 0.000031 13 H 0.000840 -0.011220 0.001069 0.000178 -0.000028 0.000012 14 H -0.000966 -0.012867 0.001185 0.000871 0.000033 0.000014 15 H -0.014556 -0.003459 0.363521 -0.039605 0.000300 0.004935 16 H -0.047572 0.355756 -0.004696 -0.003646 0.005095 0.000140 7 8 9 10 11 12 1 C 0.006032 -0.036758 -0.008283 -0.000031 0.000932 -0.013573 2 C 0.001229 0.350633 -0.049575 0.004041 0.003559 0.295663 3 C 0.349896 0.001675 0.283971 -0.018796 -0.020960 -0.024148 4 C -0.032649 0.006154 -0.025098 0.001629 -0.003149 -0.012768 5 H -0.000240 -0.004016 0.000296 -0.000001 0.000013 0.001839 6 H -0.004688 -0.000224 0.002074 -0.000121 0.002014 0.000031 7 H 0.595066 -0.000048 -0.010649 -0.000078 -0.000102 0.001149 8 H -0.000048 0.616009 0.004209 -0.000164 -0.000186 -0.036906 9 C -0.010649 0.004209 5.082081 0.357995 0.364343 0.359217 10 H -0.000078 -0.000164 0.357995 0.600715 -0.035123 -0.044168 11 H -0.000102 -0.000186 0.364343 -0.035123 0.598154 -0.044329 12 C 0.001149 -0.036906 0.359217 -0.044168 -0.044329 5.071369 13 H -0.000024 0.000082 -0.035775 -0.009566 0.005024 0.369138 14 H -0.000026 -0.000085 -0.035654 0.005205 -0.010405 0.372591 15 H -0.037663 -0.000112 -0.020865 -0.000605 0.001584 -0.001043 16 H 0.000319 -0.031264 -0.011914 0.000970 0.000143 -0.014431 13 14 15 16 1 C 0.000840 -0.000966 -0.014556 -0.047572 2 C -0.011220 -0.012867 -0.003459 0.355756 3 C 0.001069 0.001185 0.363521 -0.004696 4 C 0.000178 0.000871 -0.039605 -0.003646 5 H -0.000028 0.000033 0.000300 0.005095 6 H 0.000012 0.000014 0.004935 0.000140 7 H -0.000024 -0.000026 -0.037663 0.000319 8 H 0.000082 -0.000085 -0.000112 -0.031264 9 C -0.035775 -0.035654 -0.020865 -0.011914 10 H -0.009566 0.005205 -0.000605 0.000970 11 H 0.005024 -0.010405 0.001584 0.000143 12 C 0.369138 0.372591 -0.001043 -0.014431 13 H 0.580718 -0.045005 0.000164 -0.000773 14 H -0.045005 0.574011 -0.000035 0.001078 15 H 0.000164 -0.000035 0.598150 0.007223 16 H -0.000773 0.001078 0.007223 0.584924 Mulliken charges: 1 1 C -0.151509 2 C -0.305377 3 C -0.303865 4 C -0.147792 5 H 0.154937 6 H 0.153608 7 H 0.132477 8 H 0.131001 9 C -0.256373 10 H 0.138098 11 H 0.138489 12 C -0.279632 13 H 0.145165 14 H 0.150056 15 H 0.142066 16 H 0.158650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003428 2 C -0.015727 3 C -0.029322 4 C 0.005816 9 C 0.020214 12 C 0.015589 APT charges: 1 1 C -0.519797 2 C -0.958835 3 C -0.890322 4 C -0.192557 5 H 0.472219 6 H 0.293146 7 H 0.513224 8 H 0.459085 9 C -0.979063 10 H 0.491010 11 H 0.422815 12 C -0.842843 13 H 0.544243 14 H 0.476475 15 H 0.340663 16 H 0.370537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047578 2 C -0.129214 3 C -0.036435 4 C 0.100589 9 C -0.065237 12 C 0.177875 Electronic spatial extent (au): = 598.7690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0126 Y= 0.2043 Z= 0.4856 Tot= 1.1414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8851 YY= -39.1121 ZZ= -38.0812 XY= -0.2590 XZ= 1.4259 YZ= -1.2302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1923 YY= -0.4193 ZZ= 0.6116 XY= -0.2590 XZ= 1.4259 YZ= -1.2302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0325 YYY= 1.3154 ZZZ= 0.5250 XYY= 1.1073 XXY= -2.2218 XXZ= 1.3683 XZZ= -1.5975 YZZ= 2.0527 YYZ= 1.0005 XYZ= -2.0650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.5599 YYYY= -307.6459 ZZZZ= -111.4975 XXXY= -7.0311 XXXZ= 2.4618 YYYX= 1.9414 YYYZ= -1.9838 ZZZX= 4.6207 ZZZY= -4.2817 XXYY= -117.4701 XXZZ= -86.5499 YYZZ= -73.0837 XXYZ= -1.1278 YYXZ= 2.9549 ZZXY= 2.1133 N-N= 2.234983037358D+02 E-N=-9.881357399090D+02 KE= 2.311731092596D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.924 11.989 146.823 4.177 11.271 86.515 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 0.016004674 0.076859193 -0.047836959 2 6 0.021019939 -0.051363921 0.033467628 3 6 -0.003101732 -0.006877970 0.030100734 4 6 0.065898036 -0.042084893 0.060777038 5 1 -0.011891313 -0.021053044 0.034318950 6 1 -0.023550577 0.006034281 -0.033853701 7 1 0.012715578 -0.013130948 0.009129998 8 1 -0.007218429 0.012333593 -0.011980457 9 6 -0.005686468 0.027559187 -0.001474347 10 1 -0.017379962 -0.002443510 -0.006903327 11 1 0.000476762 0.005196654 -0.020104264 12 6 -0.033457516 0.010362356 -0.052143995 13 1 -0.017608562 -0.005434529 -0.012866263 14 1 -0.002089231 -0.000359938 -0.023322984 15 1 -0.004482384 0.010037471 0.018649898 16 1 0.010351183 -0.005633985 0.024042051 ------------------------------------------------------------------- Cartesian Forces: Max 0.076859193 RMS 0.027177417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067737667 RMS 0.016735144 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01806 -0.00036 0.00426 0.00779 0.01183 Eigenvalues --- 0.01612 0.01988 0.02916 0.03259 0.03657 Eigenvalues --- 0.03837 0.04021 0.04130 0.04476 0.04689 Eigenvalues --- 0.05504 0.05918 0.06152 0.06495 0.06718 Eigenvalues --- 0.07039 0.07581 0.08204 0.09101 0.09203 Eigenvalues --- 0.15242 0.17918 0.19711 0.21511 0.22429 Eigenvalues --- 0.25666 0.28457 0.28770 0.28868 0.29158 Eigenvalues --- 0.29221 0.29418 0.29624 0.29914 0.29926 Eigenvalues --- 0.30089 0.34776 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 R7 1 -0.76637 -0.42378 -0.15458 -0.12604 0.11920 D42 R14 A9 D2 D25 1 0.11679 0.10025 0.09667 -0.08985 0.08713 RFO step: Lambda0=6.826818049D-02 Lambda=-9.96986012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03873961 RMS(Int)= 0.00257692 Iteration 2 RMS(Cart)= 0.00339191 RMS(Int)= 0.00071191 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00071190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01891 0.00000 -0.03056 -0.03044 2.85373 R2 2.87795 -0.03134 0.00000 -0.02754 -0.02725 2.85070 R3 2.11616 -0.01344 0.00000 -0.01170 -0.01170 2.10446 R4 2.11840 -0.01406 0.00000 -0.01269 -0.01269 2.10571 R5 3.60368 -0.06374 0.00000 -0.00040 -0.00029 3.60338 R6 2.11842 -0.01889 0.00000 -0.01577 -0.01577 2.10265 R7 2.88416 -0.01602 0.00000 -0.06532 -0.06523 2.81893 R8 2.11842 -0.01667 0.00000 -0.01615 -0.01615 2.10227 R9 3.67429 -0.06774 0.00000 0.22062 0.22037 3.89466 R10 2.11842 -0.01931 0.00000 -0.01640 -0.01640 2.10202 R11 2.11615 -0.01295 0.00000 -0.01044 -0.01044 2.10572 R12 2.11617 -0.01495 0.00000 -0.01624 -0.01624 2.09993 R13 2.11615 -0.01584 0.00000 -0.01607 -0.01607 2.10008 R14 2.88372 0.00623 0.00000 -0.03515 -0.03543 2.84829 R15 2.11616 -0.01772 0.00000 -0.01444 -0.01444 2.10172 R16 2.11615 -0.01827 0.00000 -0.01520 -0.01520 2.10095 A1 1.91767 0.01084 0.00000 0.01620 0.01670 1.93437 A2 1.91065 -0.00238 0.00000 0.00666 0.00609 1.91674 A3 1.92433 0.01409 0.00000 0.01852 0.01797 1.94230 A4 1.91765 0.00739 0.00000 0.01432 0.01396 1.93161 A5 1.99653 -0.03053 0.00000 -0.03044 -0.03011 1.96642 A6 1.90352 0.01988 0.00000 0.05384 0.05249 1.95601 A7 1.72327 0.02116 0.00000 0.01085 0.01111 1.73438 A8 1.91767 -0.00756 0.00000 0.00485 0.00402 1.92169 A9 1.99689 -0.00994 0.00000 -0.05515 -0.05480 1.94209 A10 1.91767 0.01363 0.00000 0.04362 0.04255 1.96021 A11 1.87895 -0.01219 0.00000 -0.03843 -0.03849 1.84046 A12 1.90353 0.00533 0.00000 0.03749 0.03571 1.93924 A13 1.96547 -0.00437 0.00000 -0.02192 -0.02130 1.94418 A14 1.91768 -0.00075 0.00000 0.02583 0.02359 1.94128 A15 1.87906 -0.00183 0.00000 -0.04741 -0.04713 1.83193 A16 1.91766 0.01943 0.00000 0.03336 0.03356 1.95122 A17 1.92433 0.00688 0.00000 0.00756 0.00648 1.93081 A18 1.91065 -0.00222 0.00000 0.01542 0.01466 1.92531 A19 1.88555 0.00028 0.00000 -0.03752 -0.03665 1.84890 A20 1.88563 -0.00326 0.00000 -0.03455 -0.03383 1.85180 A21 2.02452 -0.02221 0.00000 -0.03542 -0.03602 1.98850 A22 1.87565 -0.00258 0.00000 0.02905 0.02660 1.90225 A23 1.89405 0.01803 0.00000 0.04220 0.04088 1.93492 A24 1.89338 0.01062 0.00000 0.04062 0.03947 1.93285 A25 1.66424 0.04035 0.00000 0.04061 0.04051 1.70475 A26 2.00576 -0.01870 0.00000 -0.04329 -0.04382 1.96194 A27 2.00604 -0.01687 0.00000 -0.03313 -0.03345 1.97259 A28 1.95373 -0.00132 0.00000 0.00795 0.00876 1.96250 A29 1.95433 -0.01608 0.00000 0.00126 0.00189 1.95622 A30 1.87561 0.01292 0.00000 0.02688 0.02566 1.90127 D1 3.14105 -0.00949 0.00000 0.00890 0.00840 -3.13374 D2 1.22201 -0.02324 0.00000 0.00350 0.00309 1.22511 D3 -1.03920 -0.00185 0.00000 0.05718 0.05796 -0.98125 D4 -1.02650 0.01328 0.00000 0.04630 0.04593 -0.98057 D5 -2.94553 -0.00047 0.00000 0.04090 0.04062 -2.90491 D6 1.07643 0.02092 0.00000 0.09458 0.09549 1.17192 D7 0.00091 -0.00524 0.00000 0.02800 0.02836 0.02927 D8 -2.10649 -0.01941 0.00000 -0.01750 -0.01740 -2.12389 D9 -2.10650 -0.01829 0.00000 -0.00258 -0.00261 -2.10911 D10 2.06928 -0.03246 0.00000 -0.04808 -0.04837 2.02092 D11 -1.10781 0.01660 0.00000 -0.02636 -0.02685 -1.13466 D12 3.12956 0.00154 0.00000 -0.04381 -0.04368 3.08588 D13 0.93880 0.01525 0.00000 -0.01312 -0.01401 0.92479 D14 3.14082 0.00778 0.00000 -0.03728 -0.03736 3.10345 D15 1.09499 -0.00728 0.00000 -0.05473 -0.05419 1.04081 D16 -1.09576 0.00643 0.00000 -0.02405 -0.02452 -1.12028 D17 1.10608 0.00821 0.00000 -0.02729 -0.02694 1.07914 D18 -0.93974 -0.00684 0.00000 -0.04474 -0.04377 -0.98351 D19 -3.13049 0.00686 0.00000 -0.01406 -0.01410 3.13859 D20 3.14108 -0.00215 0.00000 0.02380 0.02473 -3.11737 D21 -1.02647 0.01724 0.00000 0.06407 0.06536 -0.96111 D22 -0.99596 -0.00692 0.00000 -0.00084 -0.00085 -0.99681 D23 1.11968 0.01247 0.00000 0.03944 0.03978 1.15946 D24 1.03811 -0.01292 0.00000 -0.05805 -0.05932 0.97879 D25 -3.12944 0.00647 0.00000 -0.01778 -0.01869 3.13506 D26 -3.12915 -0.00178 0.00000 -0.05604 -0.05557 3.09847 D27 -1.10498 -0.00637 0.00000 -0.05948 -0.05930 -1.16428 D28 1.02412 -0.01030 0.00000 -0.05762 -0.05731 0.96681 D29 -1.01261 0.00424 0.00000 -0.04134 -0.04116 -1.05377 D30 1.01156 -0.00034 0.00000 -0.04478 -0.04490 0.96666 D31 3.14066 -0.00427 0.00000 -0.04292 -0.04290 3.09776 D32 1.10403 -0.00069 0.00000 -0.05502 -0.05508 1.04895 D33 3.12820 -0.00527 0.00000 -0.05847 -0.05881 3.06939 D34 -1.02589 -0.00920 0.00000 -0.05660 -0.05682 -1.08271 D35 0.00115 0.00332 0.00000 0.05171 0.05180 0.05295 D36 2.08865 0.00259 0.00000 0.02648 0.02651 2.11517 D37 -2.08687 0.00692 0.00000 0.06770 0.06778 -2.01910 D38 -2.12426 0.00432 0.00000 0.09265 0.09365 -2.03060 D39 -0.03675 0.00360 0.00000 0.06742 0.06837 0.03162 D40 2.07091 0.00793 0.00000 0.10864 0.10963 2.18053 D41 2.12614 -0.00810 0.00000 0.01347 0.01261 2.13875 D42 -2.06955 -0.00883 0.00000 -0.01176 -0.01268 -2.08222 D43 0.03811 -0.00450 0.00000 0.02946 0.02859 0.06670 Item Value Threshold Converged? Maximum Force 0.067738 0.000450 NO RMS Force 0.016735 0.000300 NO Maximum Displacement 0.131077 0.001800 NO RMS Displacement 0.039788 0.001200 NO Predicted change in Energy=-8.840781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608405 -0.648366 0.005264 2 6 0 0.901618 -0.659008 -0.008873 3 6 0 -0.031214 1.767577 -0.039906 4 6 0 -1.134885 0.765297 0.010642 5 1 0 -0.998242 -1.221630 -0.866268 6 1 0 -1.776945 0.941671 0.904124 7 1 0 -0.408960 2.813564 -0.011421 8 1 0 1.287548 -1.704264 -0.021008 9 6 0 1.160940 1.354183 1.589651 10 1 0 2.011246 2.067457 1.534360 11 1 0 0.549007 1.589819 2.486885 12 6 0 1.656122 -0.068519 1.639775 13 1 0 2.766500 -0.131692 1.644658 14 1 0 1.259624 -0.618292 2.521017 15 1 0 0.622503 1.599400 -0.924029 16 1 0 1.315708 -0.088398 -0.869676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510127 0.000000 3 C 2.484345 2.599895 0.000000 4 C 1.508527 2.485231 1.491713 0.000000 5 H 1.113630 2.158967 3.248596 2.176126 0.000000 6 H 2.168330 3.251222 2.149625 1.114297 2.901817 7 H 3.467710 3.711654 1.112471 2.173212 4.166630 8 H 2.170311 1.114293 3.713915 3.459468 2.484399 9 C 3.106616 2.583692 2.060966 2.847958 4.162742 10 H 4.071413 3.323621 2.596129 3.730345 5.063411 11 H 3.536597 3.377924 2.598640 3.105979 4.641321 12 C 2.852356 1.906829 3.006606 3.337521 3.828260 13 H 3.787420 2.547550 3.777854 4.323818 4.654675 14 H 3.133600 2.555420 3.730544 3.734966 4.115298 15 H 2.726017 2.452717 1.112341 2.158181 3.253976 16 H 2.186617 1.112676 2.438721 2.740285 2.576547 6 7 8 9 10 6 H 0.000000 7 H 2.492707 0.000000 8 H 4.153067 4.825868 0.000000 9 C 3.044878 2.675408 3.458952 0.000000 10 H 4.001873 2.967071 4.143524 1.111233 0.000000 11 H 2.887089 2.942241 4.205467 1.111312 1.809305 12 C 3.653440 3.911191 2.360023 1.507249 2.167861 13 H 4.726880 4.636882 2.726669 2.188304 2.327839 14 H 3.777377 4.579852 2.764418 2.183538 2.958323 15 H 3.087410 1.836019 3.488828 2.582369 2.862055 16 H 3.711053 3.483169 1.825391 2.855395 3.303161 11 12 13 14 15 11 H 0.000000 12 C 2.166422 0.000000 13 H 2.930908 1.112184 0.000000 14 H 2.319891 1.111777 1.809823 0.000000 15 H 3.411719 3.228531 3.767168 4.146374 0.000000 16 H 3.830240 2.532513 2.903195 3.432307 1.825417 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 1.123410 -1.041028 -0.397289 2 6 0 -0.080203 -1.238945 0.493009 3 6 0 0.714931 1.236333 0.507552 4 6 0 1.559028 0.403233 -0.397241 5 1 0 1.949490 -1.712458 -0.070262 6 1 0 1.543471 0.817976 -1.431362 7 1 0 1.013162 2.308015 0.495330 8 1 0 -0.394745 -2.307913 0.497394 9 6 0 -1.218546 0.986385 -0.160857 10 1 0 -1.859797 1.567770 0.536013 11 1 0 -1.259839 1.455928 -1.167257 12 6 0 -1.662254 -0.452665 -0.224538 13 1 0 -2.557065 -0.649378 0.405993 14 1 0 -1.875959 -0.778480 -1.265798 15 1 0 0.715646 0.829876 1.542972 16 1 0 0.107433 -0.891207 1.533162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6440087 3.4605648 2.3840953 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5488204403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.001798 -0.004617 0.012365 Ang= 1.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.440046345 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0135 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 0.014398069 0.069108236 -0.046760250 2 6 0.019616355 -0.041234492 0.035513678 3 6 0.000485973 -0.006507826 0.029135916 4 6 0.060139988 -0.036975781 0.054952063 5 1 -0.012914764 -0.021267913 0.033028064 6 1 -0.025287040 0.005188912 -0.031522492 7 1 0.010561934 -0.009971632 0.008145824 8 1 -0.005798412 0.009332851 -0.010928920 9 6 -0.006408792 0.022588461 -0.004314809 10 1 -0.013610778 -0.001824986 -0.005871734 11 1 -0.000432214 0.003899216 -0.016268143 12 6 -0.031107524 0.008314289 -0.049920117 13 1 -0.013686387 -0.004029677 -0.010360372 14 1 -0.000888256 -0.001286161 -0.018809155 15 1 -0.003323226 0.008570940 0.014316284 16 1 0.008255072 -0.003904437 0.019664163 ------------------------------------------------------------------- Cartesian Forces: Max 0.069108236 RMS 0.024718134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060250532 RMS 0.014481641 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.02393 0.00042 0.00466 0.00810 0.01182 Eigenvalues --- 0.01614 0.01989 0.02912 0.03257 0.03656 Eigenvalues --- 0.03837 0.04018 0.04127 0.04478 0.04692 Eigenvalues --- 0.05489 0.05908 0.06168 0.06503 0.06713 Eigenvalues --- 0.07026 0.07601 0.08199 0.09091 0.09194 Eigenvalues --- 0.15227 0.17871 0.19698 0.21499 0.22407 Eigenvalues --- 0.25658 0.28456 0.28770 0.28867 0.29159 Eigenvalues --- 0.29221 0.29419 0.29626 0.29921 0.29927 Eigenvalues --- 0.30098 0.34728 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 R7 1 -0.77967 -0.39272 -0.14838 -0.12577 0.11662 D40 D42 R14 A9 A11 1 -0.10643 0.10513 0.10183 0.09045 0.08851 RFO step: Lambda0=5.627027336D-02 Lambda=-8.67702097D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.03068619 RMS(Int)= 0.00243413 Iteration 2 RMS(Cart)= 0.00318202 RMS(Int)= 0.00080895 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00080895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85373 -0.01432 0.00000 -0.03207 -0.03191 2.82182 R2 2.85070 -0.02716 0.00000 -0.03546 -0.03490 2.81580 R3 2.10446 -0.01038 0.00000 -0.01121 -0.01121 2.09325 R4 2.10571 -0.01064 0.00000 -0.01204 -0.01204 2.09367 R5 3.60338 -0.05816 0.00000 0.02040 0.02044 3.62382 R6 2.10265 -0.01414 0.00000 -0.01381 -0.01381 2.08884 R7 2.81893 -0.01101 0.00000 -0.06048 -0.06021 2.75872 R8 2.10227 -0.01275 0.00000 -0.01469 -0.01469 2.08758 R9 3.89466 -0.06025 0.00000 0.21854 0.21821 4.11287 R10 2.10202 -0.01463 0.00000 -0.01445 -0.01445 2.08757 R11 2.10572 -0.00988 0.00000 -0.00952 -0.00952 2.09619 R12 2.09993 -0.01129 0.00000 -0.01395 -0.01395 2.08598 R13 2.10008 -0.01207 0.00000 -0.01463 -0.01463 2.08544 R14 2.84829 0.00487 0.00000 -0.03959 -0.04015 2.80813 R15 2.10172 -0.01348 0.00000 -0.01266 -0.01266 2.08906 R16 2.10095 -0.01396 0.00000 -0.01372 -0.01372 2.08724 A1 1.93437 0.00896 0.00000 0.01970 0.01983 1.95419 A2 1.91674 -0.00069 0.00000 0.01471 0.01384 1.93058 A3 1.94230 0.01217 0.00000 0.02189 0.02075 1.96305 A4 1.93161 0.00604 0.00000 0.01890 0.01857 1.95017 A5 1.96642 -0.02433 0.00000 -0.02652 -0.02586 1.94056 A6 1.95601 0.01469 0.00000 0.04888 0.04697 2.00299 A7 1.73438 0.01796 0.00000 0.00700 0.00692 1.74130 A8 1.92169 -0.00616 0.00000 0.00696 0.00592 1.92761 A9 1.94209 -0.00821 0.00000 -0.06002 -0.05949 1.88259 A10 1.96021 0.01052 0.00000 0.04315 0.04191 2.00212 A11 1.84046 -0.00901 0.00000 -0.04407 -0.04380 1.79666 A12 1.93924 0.00404 0.00000 0.03586 0.03338 1.97262 A13 1.94418 -0.00346 0.00000 -0.01981 -0.01942 1.92475 A14 1.94128 -0.00091 0.00000 0.02294 0.02061 1.96189 A15 1.83193 -0.00252 0.00000 -0.04795 -0.04731 1.78462 A16 1.95122 0.01585 0.00000 0.03520 0.03531 1.98653 A17 1.93081 0.00606 0.00000 0.00921 0.00806 1.93887 A18 1.92531 -0.00109 0.00000 0.01850 0.01744 1.94275 A19 1.84890 0.00126 0.00000 -0.03363 -0.03267 1.81623 A20 1.85180 -0.00257 0.00000 -0.04094 -0.04039 1.81141 A21 1.98850 -0.01906 0.00000 -0.03217 -0.03253 1.95597 A22 1.90225 -0.00262 0.00000 0.02512 0.02259 1.92484 A23 1.93492 0.01409 0.00000 0.04285 0.04175 1.97668 A24 1.93285 0.00823 0.00000 0.03500 0.03333 1.96618 A25 1.70475 0.03470 0.00000 0.03841 0.03848 1.74322 A26 1.96194 -0.01685 0.00000 -0.04993 -0.05059 1.91135 A27 1.97259 -0.01483 0.00000 -0.03534 -0.03571 1.93688 A28 1.96250 -0.00027 0.00000 0.01378 0.01478 1.97727 A29 1.95622 -0.01231 0.00000 0.00530 0.00559 1.96181 A30 1.90127 0.00995 0.00000 0.02626 0.02465 1.92592 D1 -3.13374 -0.00801 0.00000 0.00967 0.00946 -3.12427 D2 1.22511 -0.01987 0.00000 0.00485 0.00498 1.23008 D3 -0.98125 -0.00102 0.00000 0.06767 0.06878 -0.91247 D4 -0.98057 0.01306 0.00000 0.06108 0.06078 -0.91979 D5 -2.90491 0.00119 0.00000 0.05627 0.05629 -2.84862 D6 1.17192 0.02005 0.00000 0.11908 0.12009 1.29202 D7 0.02927 -0.00362 0.00000 0.01476 0.01515 0.04442 D8 -2.12389 -0.01793 0.00000 -0.04097 -0.04105 -2.16493 D9 -2.10911 -0.01756 0.00000 -0.03329 -0.03317 -2.14228 D10 2.02092 -0.03187 0.00000 -0.08902 -0.08937 1.93155 D11 -1.13466 0.01346 0.00000 0.00229 0.00214 -1.13252 D12 3.08588 0.00133 0.00000 -0.01557 -0.01523 3.07065 D13 0.92479 0.01287 0.00000 0.01624 0.01537 0.94017 D14 3.10345 0.00627 0.00000 -0.01281 -0.01260 3.09085 D15 1.04081 -0.00587 0.00000 -0.03067 -0.02997 1.01083 D16 -1.12028 0.00567 0.00000 0.00114 0.00063 -1.11965 D17 1.07914 0.00712 0.00000 -0.00191 -0.00123 1.07791 D18 -0.98351 -0.00502 0.00000 -0.01976 -0.01860 -1.00210 D19 3.13859 0.00652 0.00000 0.01204 0.01201 -3.13258 D20 -3.11737 -0.00161 0.00000 0.03027 0.03080 -3.08658 D21 -0.96111 0.01665 0.00000 0.08052 0.08186 -0.87925 D22 -0.99681 -0.00566 0.00000 0.00217 0.00145 -0.99535 D23 1.15946 0.01260 0.00000 0.05242 0.05252 1.21198 D24 0.97879 -0.01158 0.00000 -0.06090 -0.06257 0.91622 D25 3.13506 0.00669 0.00000 -0.01064 -0.01151 3.12355 D26 3.09847 -0.00154 0.00000 -0.01681 -0.01652 3.08195 D27 -1.16428 -0.00511 0.00000 -0.02236 -0.02226 -1.18654 D28 0.96681 -0.00838 0.00000 -0.02714 -0.02700 0.93981 D29 -1.05377 0.00355 0.00000 -0.00366 -0.00358 -1.05735 D30 0.96666 -0.00002 0.00000 -0.00920 -0.00932 0.95735 D31 3.09776 -0.00329 0.00000 -0.01399 -0.01406 3.08370 D32 1.04895 -0.00096 0.00000 -0.01612 -0.01640 1.03255 D33 3.06939 -0.00453 0.00000 -0.02167 -0.02214 3.04725 D34 -1.08271 -0.00780 0.00000 -0.02645 -0.02688 -1.10959 D35 0.05295 0.00329 0.00000 0.01660 0.01681 0.06975 D36 2.11517 0.00266 0.00000 -0.01464 -0.01447 2.10070 D37 -2.01910 0.00626 0.00000 0.03439 0.03464 -1.98446 D38 -2.03060 0.00456 0.00000 0.05114 0.05201 -1.97859 D39 0.03162 0.00393 0.00000 0.01990 0.02074 0.05236 D40 2.18053 0.00752 0.00000 0.06893 0.06985 2.25038 D41 2.13875 -0.00715 0.00000 -0.03300 -0.03385 2.10490 D42 -2.08222 -0.00778 0.00000 -0.06424 -0.06512 -2.14734 D43 0.06670 -0.00419 0.00000 -0.01521 -0.01601 0.05068 Item Value Threshold Converged? Maximum Force 0.060251 0.000450 NO RMS Force 0.014482 0.000300 NO Maximum Displacement 0.115262 0.001800 NO RMS Displacement 0.031858 0.001200 NO Predicted change in Energy=-9.671015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587596 -0.631817 0.014272 2 6 0 0.904882 -0.666059 -0.019063 3 6 0 -0.074718 1.783959 -0.082842 4 6 0 -1.113359 0.762398 0.011024 5 1 0 -1.010171 -1.245632 -0.805275 6 1 0 -1.776773 0.940821 0.881942 7 1 0 -0.443784 2.823914 -0.031434 8 1 0 1.291242 -1.704321 -0.034355 9 6 0 1.193928 1.348123 1.631064 10 1 0 2.022629 2.071906 1.542298 11 1 0 0.559045 1.597907 2.498473 12 6 0 1.649148 -0.066380 1.643410 13 1 0 2.749227 -0.171772 1.614858 14 1 0 1.230685 -0.635882 2.492242 15 1 0 0.614134 1.623039 -0.931334 16 1 0 1.363644 -0.071405 -0.830087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493244 0.000000 3 C 2.471528 2.639371 0.000000 4 C 1.490057 2.472790 1.459854 0.000000 5 H 1.107698 2.149758 3.251985 2.170063 0.000000 6 H 2.154109 3.253483 2.130418 1.109258 2.866175 7 H 3.459024 3.741519 1.104698 2.167944 4.181007 8 H 2.163946 1.107923 3.746505 3.445122 2.470063 9 C 3.115767 2.619809 2.176439 2.879440 4.185852 10 H 4.056878 3.344198 2.668868 3.727470 5.070999 11 H 3.529548 3.403400 2.664480 3.111657 4.632807 12 C 2.824329 1.917645 3.061930 3.314061 3.802455 13 H 3.729331 2.513091 3.831675 4.285385 4.598183 14 H 3.073516 2.532531 3.767064 3.688655 4.033218 15 H 2.724464 2.481279 1.104695 2.147783 3.299020 16 H 2.198715 1.105367 2.463664 2.745585 2.648476 6 7 8 9 10 6 H 0.000000 7 H 2.481362 0.000000 8 H 4.153203 4.849251 0.000000 9 C 3.090654 2.761152 3.478578 0.000000 10 H 4.018816 3.020818 4.157000 1.103851 0.000000 11 H 2.915644 2.984827 4.225640 1.103570 1.811360 12 C 3.651195 3.941987 2.371886 1.486000 2.173011 13 H 4.718019 4.677577 2.682225 2.174695 2.359512 14 H 3.758173 4.598150 2.743888 2.163159 2.976858 15 H 3.077309 1.836058 3.512033 2.641519 2.881700 16 H 3.717240 3.505355 1.817924 2.846248 3.264392 11 12 13 14 15 11 H 0.000000 12 C 2.165481 0.000000 13 H 2.951175 1.105485 0.000000 14 H 2.332585 1.104518 1.814158 0.000000 15 H 3.430341 3.248799 3.776647 4.147739 0.000000 16 H 3.809632 2.489925 2.812058 3.372564 1.855574 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 1.071873 -1.058017 -0.398587 2 6 0 -0.104129 -1.246458 0.502129 3 6 0 0.816730 1.227055 0.507944 4 6 0 1.550767 0.352982 -0.402198 5 1 0 1.875575 -1.777318 -0.146270 6 1 0 1.568018 0.765988 -1.431557 7 1 0 1.123251 2.287928 0.477117 8 1 0 -0.446025 -2.300223 0.515510 9 6 0 -1.241365 1.016528 -0.167936 10 1 0 -1.822411 1.622159 0.549060 11 1 0 -1.241978 1.495575 -1.162109 12 6 0 -1.670057 -0.405428 -0.217524 13 1 0 -2.537712 -0.623264 0.431951 14 1 0 -1.865767 -0.750398 -1.248375 15 1 0 0.766410 0.833041 1.538756 16 1 0 0.037726 -0.873459 1.532948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6219974 3.4319163 2.3682245 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6269300498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.001200 -0.004233 0.014093 Ang= 1.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.450002975 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0128 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 0.014179650 0.059114428 -0.047200533 2 6 0.016436931 -0.032187602 0.034899943 3 6 0.001805971 -0.005234319 0.024469383 4 6 0.052320385 -0.030818873 0.050608419 5 1 -0.013138940 -0.020599449 0.032360155 6 1 -0.025587645 0.004277005 -0.029261288 7 1 0.008358733 -0.007018562 0.007469045 8 1 -0.004506380 0.006422247 -0.009971774 9 6 -0.004839301 0.017866841 -0.003258009 10 1 -0.010009357 -0.001359538 -0.005743703 11 1 -0.001424846 0.003167782 -0.012838813 12 6 -0.027631757 0.006412955 -0.045336309 13 1 -0.010222021 -0.003043127 -0.007961399 14 1 -0.000311725 -0.002185453 -0.014658669 15 1 -0.002004692 0.007191501 0.010587142 16 1 0.006574993 -0.002005836 0.015836409 ------------------------------------------------------------------- Cartesian Forces: Max 0.059114428 RMS 0.021995639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050334710 RMS 0.012109007 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.03556 0.00040 0.00494 0.00970 0.01237 Eigenvalues --- 0.01643 0.01986 0.02909 0.03253 0.03651 Eigenvalues --- 0.03832 0.04012 0.04113 0.04476 0.04698 Eigenvalues --- 0.05443 0.05877 0.06179 0.06518 0.06694 Eigenvalues --- 0.06981 0.07626 0.08173 0.09062 0.09169 Eigenvalues --- 0.15188 0.17746 0.19660 0.21456 0.22335 Eigenvalues --- 0.25628 0.28453 0.28770 0.28866 0.29159 Eigenvalues --- 0.29221 0.29418 0.29627 0.29923 0.29933 Eigenvalues --- 0.30110 0.34585 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 D42 1 0.77890 0.39866 0.13878 0.13094 -0.11854 D40 R7 R14 D24 D25 1 0.10759 -0.10470 -0.10285 -0.09993 -0.09137 RFO step: Lambda0=4.021889723D-02 Lambda=-7.21246337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03273528 RMS(Int)= 0.00265971 Iteration 2 RMS(Cart)= 0.00343543 RMS(Int)= 0.00090870 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00090869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82182 -0.01083 0.00000 -0.03593 -0.03568 2.78614 R2 2.81580 -0.02137 0.00000 -0.03465 -0.03406 2.78174 R3 2.09325 -0.00751 0.00000 -0.01061 -0.01061 2.08264 R4 2.09367 -0.00745 0.00000 -0.00925 -0.00925 2.08442 R5 3.62382 -0.05033 0.00000 0.01125 0.01131 3.63513 R6 2.08884 -0.00996 0.00000 -0.01079 -0.01079 2.07805 R7 2.75872 -0.00628 0.00000 -0.05032 -0.05008 2.70865 R8 2.08758 -0.00905 0.00000 -0.01197 -0.01197 2.07560 R9 4.11287 -0.05007 0.00000 0.21954 0.21917 4.33204 R10 2.08757 -0.01043 0.00000 -0.01209 -0.01209 2.07548 R11 2.09619 -0.00699 0.00000 -0.00826 -0.00826 2.08794 R12 2.08598 -0.00795 0.00000 -0.01146 -0.01146 2.07452 R13 2.08544 -0.00855 0.00000 -0.01224 -0.01224 2.07320 R14 2.80813 0.00392 0.00000 -0.03997 -0.04055 2.76758 R15 2.08906 -0.00967 0.00000 -0.01041 -0.01041 2.07865 R16 2.08724 -0.01002 0.00000 -0.01138 -0.01138 2.07586 A1 1.95419 0.00722 0.00000 0.02164 0.02157 1.97577 A2 1.93058 0.00053 0.00000 0.02462 0.02309 1.95367 A3 1.96305 0.01017 0.00000 0.02697 0.02513 1.98818 A4 1.95017 0.00459 0.00000 0.01816 0.01777 1.96794 A5 1.94056 -0.01837 0.00000 -0.02098 -0.02015 1.92041 A6 2.00299 0.01015 0.00000 0.04190 0.04016 2.04315 A7 1.74130 0.01465 0.00000 0.00696 0.00676 1.74805 A8 1.92761 -0.00473 0.00000 0.00428 0.00338 1.93099 A9 1.88259 -0.00669 0.00000 -0.05893 -0.05851 1.82408 A10 2.00212 0.00796 0.00000 0.03967 0.03824 2.04036 A11 1.79666 -0.00644 0.00000 -0.04372 -0.04329 1.75337 A12 1.97262 0.00294 0.00000 0.03420 0.03141 2.00404 A13 1.92475 -0.00269 0.00000 -0.01768 -0.01729 1.90746 A14 1.96189 -0.00093 0.00000 0.01964 0.01719 1.97908 A15 1.78462 -0.00303 0.00000 -0.05226 -0.05156 1.73307 A16 1.98653 0.01207 0.00000 0.03423 0.03416 2.02069 A17 1.93887 0.00549 0.00000 0.01641 0.01493 1.95380 A18 1.94275 -0.00030 0.00000 0.01910 0.01758 1.96033 A19 1.81623 0.00159 0.00000 -0.03220 -0.03105 1.78518 A20 1.81141 -0.00200 0.00000 -0.04190 -0.04120 1.77020 A21 1.95597 -0.01598 0.00000 -0.03796 -0.03830 1.91767 A22 1.92484 -0.00224 0.00000 0.02354 0.02086 1.94571 A23 1.97668 0.01085 0.00000 0.04230 0.04084 2.01751 A24 1.96618 0.00602 0.00000 0.03359 0.03144 1.99762 A25 1.74322 0.02891 0.00000 0.04488 0.04496 1.78818 A26 1.91135 -0.01450 0.00000 -0.05322 -0.05397 1.85739 A27 1.93688 -0.01310 0.00000 -0.04225 -0.04279 1.89409 A28 1.97727 0.00044 0.00000 0.01473 0.01574 1.99302 A29 1.96181 -0.00869 0.00000 0.00890 0.00940 1.97121 A30 1.92592 0.00719 0.00000 0.02287 0.02078 1.94670 D1 -3.12427 -0.00649 0.00000 0.00609 0.00587 -3.11841 D2 1.23008 -0.01639 0.00000 -0.00062 -0.00056 1.22952 D3 -0.91247 -0.00049 0.00000 0.06314 0.06391 -0.84856 D4 -0.91979 0.01287 0.00000 0.07736 0.07728 -0.84251 D5 -2.84862 0.00297 0.00000 0.07065 0.07085 -2.77777 D6 1.29202 0.01887 0.00000 0.13441 0.13533 1.42734 D7 0.04442 -0.00217 0.00000 0.01917 0.01973 0.06415 D8 -2.16493 -0.01610 0.00000 -0.04818 -0.04829 -2.21323 D9 -2.14228 -0.01661 0.00000 -0.05214 -0.05201 -2.19429 D10 1.93155 -0.03054 0.00000 -0.11949 -0.12003 1.81152 D11 -1.13252 0.01040 0.00000 0.00590 0.00569 -1.12683 D12 3.07065 0.00113 0.00000 -0.01222 -0.01170 3.05895 D13 0.94017 0.01048 0.00000 0.02273 0.02164 0.96181 D14 3.09085 0.00474 0.00000 -0.01017 -0.01001 3.08084 D15 1.01083 -0.00454 0.00000 -0.02829 -0.02740 0.98344 D16 -1.11965 0.00482 0.00000 0.00666 0.00595 -1.11370 D17 1.07791 0.00584 0.00000 0.00226 0.00283 1.08075 D18 -1.00210 -0.00344 0.00000 -0.01586 -0.01455 -1.01666 D19 -3.13258 0.00592 0.00000 0.01910 0.01879 -3.11380 D20 -3.08658 -0.00131 0.00000 0.02843 0.02889 -3.05769 D21 -0.87925 0.01571 0.00000 0.09455 0.09582 -0.78343 D22 -0.99535 -0.00465 0.00000 -0.00113 -0.00182 -0.99717 D23 1.21198 0.01237 0.00000 0.06499 0.06511 1.27708 D24 0.91622 -0.01042 0.00000 -0.07132 -0.07293 0.84330 D25 3.12355 0.00660 0.00000 -0.00520 -0.00600 3.11755 D26 3.08195 -0.00154 0.00000 -0.01571 -0.01531 3.06664 D27 -1.18654 -0.00418 0.00000 -0.01885 -0.01876 -1.20530 D28 0.93981 -0.00682 0.00000 -0.02521 -0.02494 0.91487 D29 -1.05735 0.00271 0.00000 -0.00355 -0.00347 -1.06083 D30 0.95735 0.00007 0.00000 -0.00669 -0.00693 0.95042 D31 3.08370 -0.00257 0.00000 -0.01305 -0.01311 3.07059 D32 1.03255 -0.00127 0.00000 -0.01762 -0.01787 1.01467 D33 3.04725 -0.00392 0.00000 -0.02076 -0.02133 3.02592 D34 -1.10959 -0.00655 0.00000 -0.02712 -0.02751 -1.13709 D35 0.06975 0.00265 0.00000 0.01270 0.01285 0.08260 D36 2.10070 0.00236 0.00000 -0.01773 -0.01761 2.08309 D37 -1.98446 0.00530 0.00000 0.03295 0.03310 -1.95137 D38 -1.97859 0.00433 0.00000 0.05161 0.05254 -1.92604 D39 0.05236 0.00404 0.00000 0.02118 0.02209 0.07445 D40 2.25038 0.00699 0.00000 0.07186 0.07279 2.32317 D41 2.10490 -0.00661 0.00000 -0.04370 -0.04457 2.06033 D42 -2.14734 -0.00690 0.00000 -0.07413 -0.07502 -2.22236 D43 0.05068 -0.00396 0.00000 -0.02345 -0.02432 0.02636 Item Value Threshold Converged? Maximum Force 0.050335 0.000450 NO RMS Force 0.012109 0.000300 NO Maximum Displacement 0.135996 0.001800 NO RMS Displacement 0.033975 0.001200 NO Predicted change in Energy=-1.208060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564478 -0.614666 0.018718 2 6 0 0.908068 -0.672070 -0.026639 3 6 0 -0.115936 1.800906 -0.123847 4 6 0 -1.091877 0.759614 0.009400 5 1 0 -1.025626 -1.275265 -0.733309 6 1 0 -1.786886 0.940864 0.848977 7 1 0 -0.479314 2.834883 -0.051421 8 1 0 1.294463 -1.705076 -0.042913 9 6 0 1.229291 1.343236 1.675066 10 1 0 2.036106 2.078145 1.556321 11 1 0 0.569079 1.603136 2.511835 12 6 0 1.643020 -0.061281 1.642830 13 1 0 2.730959 -0.209300 1.576324 14 1 0 1.204096 -0.655724 2.455651 15 1 0 0.611770 1.650074 -0.932516 16 1 0 1.409429 -0.058674 -0.789283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474362 0.000000 3 C 2.460996 2.678366 0.000000 4 C 1.472033 2.459837 1.433354 0.000000 5 H 1.102085 2.145319 3.265242 2.167196 0.000000 6 H 2.145526 3.260526 2.116160 1.104889 2.827432 7 H 3.451312 3.771493 1.098361 2.164642 4.201992 8 H 2.156027 1.103026 3.779905 3.431042 2.458494 9 C 3.129613 2.657149 2.292419 2.915970 4.212062 10 H 4.047035 3.367776 2.744286 3.730384 5.085465 11 H 3.524093 3.425686 2.730418 3.119694 4.621605 12 C 2.795894 1.923628 3.111722 3.289624 3.773786 13 H 3.667474 2.471149 3.877669 4.243598 4.536806 14 H 3.011343 2.499932 3.798858 3.641266 3.940172 15 H 2.723500 2.510131 1.098295 2.140686 3.358326 16 H 2.204156 1.099656 2.495513 2.750277 2.722631 6 7 8 9 10 6 H 0.000000 7 H 2.471390 0.000000 8 H 4.158266 4.874175 0.000000 9 C 3.153038 2.850456 3.499701 0.000000 10 H 4.050803 3.079744 4.173769 1.097789 0.000000 11 H 2.958762 3.030943 4.242309 1.097092 1.814059 12 C 3.660430 3.970208 2.380186 1.464540 2.176957 13 H 4.718350 4.714070 2.631121 2.162203 2.390737 14 H 3.751862 4.615584 2.711481 2.146110 2.995842 15 H 3.070871 1.835910 3.537583 2.697214 2.899359 16 H 3.728190 3.533336 1.811332 2.840918 3.234281 11 12 13 14 15 11 H 0.000000 12 C 2.163054 0.000000 13 H 2.972176 1.099975 0.000000 14 H 2.347094 1.098496 1.817641 0.000000 15 H 3.444936 3.259543 3.773925 4.140921 0.000000 16 H 3.790143 2.443306 2.713895 3.305787 1.891189 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 1.026546 -1.069868 -0.394135 2 6 0 -0.125006 -1.253048 0.508149 3 6 0 0.910377 1.217099 0.507413 4 6 0 1.541898 0.308969 -0.404171 5 1 0 1.802415 -1.835624 -0.232155 6 1 0 1.605099 0.718707 -1.428329 7 1 0 1.223843 2.268642 0.458497 8 1 0 -0.490425 -2.293604 0.527671 9 6 0 -1.270645 1.044435 -0.177071 10 1 0 -1.795728 1.670704 0.555879 11 1 0 -1.228437 1.527410 -1.161228 12 6 0 -1.672350 -0.363565 -0.209412 13 1 0 -2.510195 -0.608755 0.459798 14 1 0 -1.847654 -0.735543 -1.228036 15 1 0 0.804531 0.840918 1.533832 16 1 0 -0.028366 -0.856981 1.529440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051610 3.4001264 2.3491392 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7386076957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.001273 -0.003483 0.012026 Ang= 1.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.462178116 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0121 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 0.013282477 0.048823135 -0.047262852 2 6 0.013208576 -0.025157098 0.031338827 3 6 0.001571614 -0.003841475 0.018623220 4 6 0.044094237 -0.023473605 0.046113287 5 1 -0.012506882 -0.019108699 0.031778005 6 1 -0.024461658 0.003021518 -0.026900278 7 1 0.006263514 -0.004618282 0.006837277 8 1 -0.003415152 0.004076678 -0.008971049 9 6 -0.002739838 0.013295248 -0.001094612 10 1 -0.006989256 -0.001015055 -0.005797537 11 1 -0.002379138 0.002599756 -0.010007981 12 6 -0.023010492 0.004793873 -0.038104955 13 1 -0.007186711 -0.002309336 -0.005850757 14 1 0.000195533 -0.002646862 -0.010848323 15 1 -0.000859912 0.005807845 0.007494905 16 1 0.004933087 -0.000247641 0.012652824 ------------------------------------------------------------------- Cartesian Forces: Max 0.048823135 RMS 0.019107611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040590741 RMS 0.009737486 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04011 0.00033 0.00472 0.01047 0.01354 Eigenvalues --- 0.01722 0.01981 0.02903 0.03246 0.03641 Eigenvalues --- 0.03820 0.03999 0.04082 0.04450 0.04697 Eigenvalues --- 0.05365 0.05823 0.06152 0.06503 0.06649 Eigenvalues --- 0.06897 0.07588 0.08109 0.09012 0.09127 Eigenvalues --- 0.15078 0.17562 0.19592 0.21402 0.22248 Eigenvalues --- 0.25590 0.28448 0.28769 0.28864 0.29157 Eigenvalues --- 0.29220 0.29416 0.29627 0.29921 0.29932 Eigenvalues --- 0.30123 0.34391 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 D42 1 0.76159 0.42289 0.14141 0.13620 -0.12705 D24 D40 R14 R7 D25 1 -0.11455 0.11330 -0.10283 -0.09912 -0.09624 RFO step: Lambda0=2.664126716D-02 Lambda=-5.82687340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.03543105 RMS(Int)= 0.00254085 Iteration 2 RMS(Cart)= 0.00291672 RMS(Int)= 0.00109084 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00109083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78614 -0.00762 0.00000 -0.04032 -0.03987 2.74627 R2 2.78174 -0.01544 0.00000 -0.03397 -0.03324 2.74850 R3 2.08264 -0.00500 0.00000 -0.00994 -0.00994 2.07269 R4 2.08442 -0.00488 0.00000 -0.00794 -0.00794 2.07648 R5 3.63513 -0.04059 0.00000 0.02463 0.02474 3.65987 R6 2.07805 -0.00666 0.00000 -0.00895 -0.00895 2.06910 R7 2.70865 -0.00312 0.00000 -0.04364 -0.04341 2.66524 R8 2.07560 -0.00597 0.00000 -0.00958 -0.00958 2.06602 R9 4.33204 -0.03916 0.00000 0.21368 0.21317 4.54521 R10 2.07548 -0.00689 0.00000 -0.00972 -0.00972 2.06576 R11 2.08794 -0.00456 0.00000 -0.00720 -0.00720 2.08074 R12 2.07452 -0.00519 0.00000 -0.00927 -0.00927 2.06525 R13 2.07320 -0.00558 0.00000 -0.01000 -0.01000 2.06321 R14 2.76758 0.00346 0.00000 -0.04005 -0.04075 2.72683 R15 2.07865 -0.00644 0.00000 -0.00845 -0.00845 2.07020 R16 2.07586 -0.00667 0.00000 -0.00924 -0.00924 2.06662 A1 1.97577 0.00570 0.00000 0.02537 0.02498 2.00075 A2 1.95367 0.00123 0.00000 0.03429 0.03156 1.98523 A3 1.98818 0.00804 0.00000 0.03230 0.02908 2.01726 A4 1.96794 0.00338 0.00000 0.02059 0.02006 1.98800 A5 1.92041 -0.01316 0.00000 -0.01926 -0.01818 1.90223 A6 2.04315 0.00641 0.00000 0.03453 0.03263 2.07578 A7 1.74805 0.01147 0.00000 0.00816 0.00782 1.75587 A8 1.93099 -0.00334 0.00000 0.00499 0.00418 1.93517 A9 1.82408 -0.00525 0.00000 -0.06132 -0.06102 1.76307 A10 2.04036 0.00568 0.00000 0.03597 0.03437 2.07473 A11 1.75337 -0.00431 0.00000 -0.04136 -0.04072 1.71266 A12 2.00404 0.00205 0.00000 0.03207 0.02896 2.03299 A13 1.90746 -0.00193 0.00000 -0.01713 -0.01684 1.89062 A14 1.97908 -0.00081 0.00000 0.01646 0.01384 1.99292 A15 1.73307 -0.00336 0.00000 -0.05801 -0.05725 1.67581 A16 2.02069 0.00863 0.00000 0.03380 0.03360 2.05430 A17 1.95380 0.00468 0.00000 0.02167 0.01958 1.97338 A18 1.96033 0.00022 0.00000 0.02135 0.01919 1.97953 A19 1.78518 0.00143 0.00000 -0.03442 -0.03317 1.75201 A20 1.77020 -0.00184 0.00000 -0.04608 -0.04517 1.72503 A21 1.91767 -0.01236 0.00000 -0.03836 -0.03880 1.87887 A22 1.94571 -0.00157 0.00000 0.02288 0.01987 1.96557 A23 2.01751 0.00779 0.00000 0.03992 0.03811 2.05563 A24 1.99762 0.00406 0.00000 0.03194 0.02939 2.02701 A25 1.78818 0.02267 0.00000 0.04733 0.04736 1.83554 A26 1.85739 -0.01189 0.00000 -0.05654 -0.05724 1.80015 A27 1.89409 -0.01092 0.00000 -0.04798 -0.04861 1.84548 A28 1.99302 0.00100 0.00000 0.01723 0.01814 2.01116 A29 1.97121 -0.00554 0.00000 0.01306 0.01367 1.98488 A30 1.94670 0.00457 0.00000 0.01860 0.01602 1.96272 D1 -3.11841 -0.00501 0.00000 0.00144 0.00114 -3.11727 D2 1.22952 -0.01308 0.00000 -0.00850 -0.00846 1.22106 D3 -0.84856 -0.00026 0.00000 0.06363 0.06412 -0.78443 D4 -0.84251 0.01252 0.00000 0.10064 0.10081 -0.74170 D5 -2.77777 0.00445 0.00000 0.09070 0.09122 -2.68655 D6 1.42734 0.01727 0.00000 0.16283 0.16380 1.59114 D7 0.06415 -0.00096 0.00000 0.02142 0.02221 0.08637 D8 -2.21323 -0.01399 0.00000 -0.06273 -0.06285 -2.27607 D9 -2.19429 -0.01539 0.00000 -0.08074 -0.08056 -2.27485 D10 1.81152 -0.02841 0.00000 -0.16489 -0.16562 1.64589 D11 -1.12683 0.00786 0.00000 0.01114 0.01075 -1.11608 D12 3.05895 0.00117 0.00000 -0.00634 -0.00578 3.05317 D13 0.96181 0.00825 0.00000 0.02895 0.02752 0.98933 D14 3.08084 0.00344 0.00000 -0.00870 -0.00859 3.07225 D15 0.98344 -0.00325 0.00000 -0.02618 -0.02513 0.95831 D16 -1.11370 0.00383 0.00000 0.00910 0.00817 -1.10553 D17 1.08075 0.00449 0.00000 0.00226 0.00284 1.08359 D18 -1.01666 -0.00219 0.00000 -0.01522 -0.01369 -1.03035 D19 -3.11380 0.00489 0.00000 0.02006 0.01961 -3.09419 D20 -3.05769 -0.00098 0.00000 0.02702 0.02729 -3.03040 D21 -0.78343 0.01425 0.00000 0.11166 0.11286 -0.67058 D22 -0.99717 -0.00352 0.00000 -0.00447 -0.00525 -1.00242 D23 1.27708 0.01171 0.00000 0.08018 0.08032 1.35741 D24 0.84330 -0.00901 0.00000 -0.08273 -0.08431 0.75898 D25 3.11755 0.00622 0.00000 0.00191 0.00126 3.11881 D26 3.06664 -0.00149 0.00000 -0.01764 -0.01725 3.04940 D27 -1.20530 -0.00333 0.00000 -0.01978 -0.01963 -1.22493 D28 0.91487 -0.00530 0.00000 -0.02561 -0.02527 0.88961 D29 -1.06083 0.00184 0.00000 -0.00638 -0.00641 -1.06724 D30 0.95042 0.00000 0.00000 -0.00851 -0.00880 0.94162 D31 3.07059 -0.00197 0.00000 -0.01434 -0.01444 3.05615 D32 1.01467 -0.00145 0.00000 -0.02281 -0.02309 0.99159 D33 3.02592 -0.00329 0.00000 -0.02494 -0.02547 3.00045 D34 -1.13709 -0.00527 0.00000 -0.03077 -0.03111 -1.16820 D35 0.08260 0.00208 0.00000 0.01085 0.01089 0.09349 D36 2.08309 0.00194 0.00000 -0.02023 -0.02019 2.06291 D37 -1.95137 0.00427 0.00000 0.03380 0.03385 -1.91751 D38 -1.92604 0.00404 0.00000 0.05653 0.05745 -1.86860 D39 0.07445 0.00390 0.00000 0.02546 0.02638 0.10082 D40 2.32317 0.00622 0.00000 0.07949 0.08041 2.40359 D41 2.06033 -0.00587 0.00000 -0.05275 -0.05366 2.00667 D42 -2.22236 -0.00601 0.00000 -0.08382 -0.08474 -2.30710 D43 0.02636 -0.00368 0.00000 -0.02980 -0.03070 -0.00434 Item Value Threshold Converged? Maximum Force 0.040591 0.000450 NO RMS Force 0.009737 0.000300 NO Maximum Displacement 0.164623 0.001800 NO RMS Displacement 0.036288 0.001200 NO Predicted change in Energy=-1.437601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539396 -0.596863 0.015507 2 6 0 0.910475 -0.680831 -0.037349 3 6 0 -0.154084 1.818172 -0.160494 4 6 0 -1.068990 0.757699 0.005407 5 1 0 -1.047452 -1.308939 -0.646194 6 1 0 -1.808106 0.937875 0.801407 7 1 0 -0.514489 2.846010 -0.065951 8 1 0 1.296608 -1.709448 -0.053531 9 6 0 1.266606 1.338980 1.720227 10 1 0 2.050501 2.085565 1.570186 11 1 0 0.578110 1.608644 2.523522 12 6 0 1.639800 -0.052776 1.643279 13 1 0 2.713249 -0.243150 1.535601 14 1 0 1.180764 -0.674836 2.416779 15 1 0 0.616535 1.682211 -0.923805 16 1 0 1.452030 -0.049513 -0.749395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453262 0.000000 3 C 2.451904 2.719093 0.000000 4 C 1.454445 2.447341 1.410382 0.000000 5 H 1.096823 2.144456 3.288287 2.167035 0.000000 6 H 2.140721 3.273287 2.106173 1.101078 2.778906 7 H 3.443927 3.803939 1.093290 2.161853 4.228987 8 H 2.147911 1.098824 3.815764 3.418530 2.450770 9 C 3.148842 2.701026 2.405223 2.955250 4.238666 10 H 4.039804 3.396583 2.815484 3.734030 5.102186 11 H 3.521821 3.451119 2.789974 3.126971 4.604546 12 C 2.773908 1.936718 3.157858 3.267574 3.747126 13 H 3.607700 2.432227 3.917574 4.201015 4.476495 14 H 2.954850 2.468974 3.826127 3.595589 3.840421 15 H 2.722620 2.540900 1.093153 2.135217 3.434079 16 H 2.202371 1.094921 2.532716 2.752609 2.800752 6 7 8 9 10 6 H 0.000000 7 H 2.463074 0.000000 8 H 4.168752 4.902288 0.000000 9 C 3.234033 2.938345 3.527043 0.000000 10 H 4.098422 3.135984 4.196062 1.092882 0.000000 11 H 3.018218 3.070866 4.262297 1.091801 1.817757 12 C 3.684860 3.995672 2.396144 1.442977 2.178651 13 H 4.730382 4.746174 2.585003 2.151743 2.421434 14 H 3.760799 4.629707 2.680722 2.132606 3.015456 15 H 3.067455 1.835636 3.566964 2.744322 2.904986 16 H 3.742780 3.566279 1.806590 2.839247 3.208922 11 12 13 14 15 11 H 0.000000 12 C 2.159244 0.000000 13 H 2.993985 1.095504 0.000000 14 H 2.364079 1.093606 1.819708 0.000000 15 H 3.448327 3.263001 3.761901 4.127169 0.000000 16 H 3.771632 2.400032 2.617131 3.238714 1.930631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992954 -1.073957 -0.383943 2 6 0 -0.134827 -1.264322 0.512628 3 6 0 0.990377 1.211022 0.505270 4 6 0 1.531096 0.277138 -0.402839 5 1 0 1.736195 -1.879130 -0.335887 6 1 0 1.655054 0.677931 -1.420862 7 1 0 1.304335 2.256063 0.437426 8 1 0 -0.516401 -2.294510 0.535633 9 6 0 -1.308738 1.065738 -0.186149 10 1 0 -1.780565 1.706500 0.562981 11 1 0 -1.222073 1.551825 -1.159925 12 6 0 -1.673271 -0.330336 -0.202729 13 1 0 -2.477564 -0.611174 0.486017 14 1 0 -1.824220 -0.733778 -1.207927 15 1 0 0.825351 0.858370 1.526733 16 1 0 -0.085658 -0.843799 1.522379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862175 3.3628471 2.3242731 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7871936822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000968 -0.002877 0.008286 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.476520617 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0115 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 0.011746381 0.037787756 -0.046709001 2 6 0.009527329 -0.019440921 0.024936886 3 6 0.001657807 -0.002162464 0.013026614 4 6 0.034356843 -0.015850713 0.041031001 5 1 -0.010985613 -0.016682544 0.031042283 6 1 -0.021808169 0.001658371 -0.024218871 7 1 0.004209527 -0.002775901 0.006049621 8 1 -0.002482580 0.002155394 -0.007789661 9 6 -0.000839437 0.009094660 0.000932383 10 1 -0.004507831 -0.000770831 -0.005763996 11 1 -0.003107206 0.002121519 -0.007662232 12 6 -0.017147435 0.003602982 -0.028111385 13 1 -0.004611995 -0.001706686 -0.004188018 14 1 0.000523948 -0.002775533 -0.007489521 15 1 -0.000004932 0.004572959 0.004897799 16 1 0.003473364 0.001171951 0.010016098 ------------------------------------------------------------------- Cartesian Forces: Max 0.046709001 RMS 0.015984710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029051399 RMS 0.007413219 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.04052 0.00012 0.00403 0.01068 0.01432 Eigenvalues --- 0.01879 0.01969 0.02880 0.03234 0.03623 Eigenvalues --- 0.03792 0.03983 0.04030 0.04403 0.04687 Eigenvalues --- 0.05258 0.05734 0.06090 0.06447 0.06570 Eigenvalues --- 0.06769 0.07482 0.08021 0.08943 0.09066 Eigenvalues --- 0.14896 0.17320 0.19484 0.21325 0.22151 Eigenvalues --- 0.25547 0.28441 0.28769 0.28862 0.29155 Eigenvalues --- 0.29220 0.29412 0.29625 0.29918 0.29927 Eigenvalues --- 0.30136 0.34204 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 D42 1 0.73654 0.45449 0.15081 0.13562 -0.13526 D24 D40 R14 D25 R2 1 -0.12590 0.11992 -0.10327 -0.10210 0.09648 RFO step: Lambda0=1.555485823D-02 Lambda=-4.52525157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.03890883 RMS(Int)= 0.00409891 Iteration 2 RMS(Cart)= 0.00332931 RMS(Int)= 0.00146982 Iteration 3 RMS(Cart)= 0.00002103 RMS(Int)= 0.00146964 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74627 -0.00466 0.00000 -0.04617 -0.04537 2.70089 R2 2.74850 -0.00931 0.00000 -0.03328 -0.03222 2.71629 R3 2.07269 -0.00281 0.00000 -0.00927 -0.00927 2.06342 R4 2.07648 -0.00278 0.00000 -0.00743 -0.00743 2.06905 R5 3.65987 -0.02905 0.00000 0.07031 0.07050 3.73037 R6 2.06910 -0.00412 0.00000 -0.00825 -0.00825 2.06085 R7 2.66524 -0.00040 0.00000 -0.03303 -0.03280 2.63244 R8 2.06602 -0.00347 0.00000 -0.00727 -0.00727 2.05874 R9 4.54521 -0.02864 0.00000 0.19124 0.19045 4.73566 R10 2.06576 -0.00399 0.00000 -0.00719 -0.00719 2.05856 R11 2.08074 -0.00260 0.00000 -0.00655 -0.00655 2.07419 R12 2.06525 -0.00297 0.00000 -0.00704 -0.00704 2.05820 R13 2.06321 -0.00315 0.00000 -0.00764 -0.00764 2.05556 R14 2.72683 0.00307 0.00000 -0.04149 -0.04247 2.68436 R15 2.07020 -0.00381 0.00000 -0.00685 -0.00685 2.06336 R16 2.06662 -0.00394 0.00000 -0.00734 -0.00734 2.05927 A1 2.00075 0.00434 0.00000 0.03122 0.03000 2.03075 A2 1.98523 0.00141 0.00000 0.04433 0.03904 2.02427 A3 2.01726 0.00587 0.00000 0.03875 0.03268 2.04995 A4 1.98800 0.00236 0.00000 0.02653 0.02568 2.01369 A5 1.90223 -0.00870 0.00000 -0.02088 -0.01939 1.88284 A6 2.07578 0.00349 0.00000 0.02689 0.02444 2.10021 A7 1.75587 0.00844 0.00000 0.00995 0.00935 1.76522 A8 1.93517 -0.00204 0.00000 0.00850 0.00765 1.94282 A9 1.76307 -0.00405 0.00000 -0.06937 -0.06924 1.69382 A10 2.07473 0.00360 0.00000 0.02989 0.02820 2.10293 A11 1.71266 -0.00249 0.00000 -0.03474 -0.03370 1.67895 A12 2.03299 0.00136 0.00000 0.02964 0.02643 2.05943 A13 1.89062 -0.00123 0.00000 -0.01818 -0.01820 1.87242 A14 1.99292 -0.00063 0.00000 0.01297 0.01020 2.00313 A15 1.67581 -0.00337 0.00000 -0.06434 -0.06362 1.61219 A16 2.05430 0.00549 0.00000 0.03266 0.03254 2.08683 A17 1.97338 0.00368 0.00000 0.02626 0.02311 1.99649 A18 1.97953 0.00056 0.00000 0.02440 0.02120 2.00072 A19 1.75201 0.00078 0.00000 -0.04202 -0.04075 1.71126 A20 1.72503 -0.00195 0.00000 -0.05515 -0.05390 1.67113 A21 1.87887 -0.00837 0.00000 -0.03169 -0.03245 1.84642 A22 1.96557 -0.00078 0.00000 0.02294 0.01919 1.98476 A23 2.05563 0.00503 0.00000 0.03619 0.03406 2.08969 A24 2.02701 0.00242 0.00000 0.02993 0.02703 2.05403 A25 1.83554 0.01621 0.00000 0.04456 0.04447 1.88001 A26 1.80015 -0.00900 0.00000 -0.06077 -0.06118 1.73897 A27 1.84548 -0.00842 0.00000 -0.05397 -0.05461 1.79087 A28 2.01116 0.00130 0.00000 0.02205 0.02264 2.03381 A29 1.98488 -0.00297 0.00000 0.01882 0.01942 2.00430 A30 1.96272 0.00236 0.00000 0.01414 0.01090 1.97362 D1 -3.11727 -0.00376 0.00000 -0.00704 -0.00749 -3.12476 D2 1.22106 -0.01003 0.00000 -0.02086 -0.02073 1.20033 D3 -0.78443 -0.00026 0.00000 0.06882 0.06901 -0.71542 D4 -0.74170 0.01182 0.00000 0.13783 0.13834 -0.60336 D5 -2.68655 0.00554 0.00000 0.12402 0.12510 -2.56145 D6 1.59114 0.01532 0.00000 0.21370 0.21484 1.80598 D7 0.08637 -0.00010 0.00000 0.01946 0.02063 0.10700 D8 -2.27607 -0.01158 0.00000 -0.08775 -0.08784 -2.36391 D9 -2.27485 -0.01397 0.00000 -0.13058 -0.13023 -2.40508 D10 1.64589 -0.02545 0.00000 -0.23779 -0.23871 1.40719 D11 -1.11608 0.00569 0.00000 0.02014 0.01934 -1.09674 D12 3.05317 0.00128 0.00000 0.00371 0.00408 3.05725 D13 0.98933 0.00615 0.00000 0.03742 0.03547 1.02480 D14 3.07225 0.00235 0.00000 -0.00636 -0.00634 3.06591 D15 0.95831 -0.00207 0.00000 -0.02279 -0.02159 0.93672 D16 -1.10553 0.00280 0.00000 0.01092 0.00980 -1.09573 D17 1.08359 0.00319 0.00000 0.00189 0.00257 1.08616 D18 -1.03035 -0.00123 0.00000 -0.01453 -0.01269 -1.04304 D19 -3.09419 0.00364 0.00000 0.01918 0.01870 -3.07549 D20 -3.03040 -0.00072 0.00000 0.02490 0.02479 -3.00561 D21 -0.67058 0.01213 0.00000 0.13329 0.13435 -0.53623 D22 -1.00242 -0.00238 0.00000 -0.00821 -0.00917 -1.01159 D23 1.35741 0.01048 0.00000 0.10017 0.10038 1.45779 D24 0.75898 -0.00724 0.00000 -0.09318 -0.09472 0.66426 D25 3.11881 0.00562 0.00000 0.01521 0.01484 3.13364 D26 3.04940 -0.00137 0.00000 -0.02123 -0.02104 3.02836 D27 -1.22493 -0.00252 0.00000 -0.02317 -0.02287 -1.24780 D28 0.88961 -0.00385 0.00000 -0.02737 -0.02702 0.86259 D29 -1.06724 0.00096 0.00000 -0.01206 -0.01240 -1.07964 D30 0.94162 -0.00019 0.00000 -0.01400 -0.01423 0.92739 D31 3.05615 -0.00153 0.00000 -0.01820 -0.01838 3.03778 D32 0.99159 -0.00154 0.00000 -0.03097 -0.03135 0.96023 D33 3.00045 -0.00269 0.00000 -0.03290 -0.03318 2.96726 D34 -1.16820 -0.00403 0.00000 -0.03710 -0.03733 -1.20554 D35 0.09349 0.00149 0.00000 0.00806 0.00783 0.10132 D36 2.06291 0.00137 0.00000 -0.02675 -0.02694 2.03596 D37 -1.91751 0.00319 0.00000 0.03618 0.03610 -1.88142 D38 -1.86860 0.00354 0.00000 0.06299 0.06381 -1.80479 D39 0.10082 0.00342 0.00000 0.02818 0.02903 0.12985 D40 2.40359 0.00524 0.00000 0.09111 0.09207 2.49566 D41 2.00667 -0.00496 0.00000 -0.06433 -0.06535 1.94131 D42 -2.30710 -0.00508 0.00000 -0.09914 -0.10013 -2.40723 D43 -0.00434 -0.00326 0.00000 -0.03622 -0.03709 -0.04143 Item Value Threshold Converged? Maximum Force 0.029051 0.000450 NO RMS Force 0.007413 0.000300 NO Maximum Displacement 0.211629 0.001800 NO RMS Displacement 0.040624 0.001200 NO Predicted change in Energy=-1.697059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513814 -0.579813 -0.000910 2 6 0 0.909362 -0.697700 -0.059507 3 6 0 -0.184448 1.836667 -0.187520 4 6 0 -1.043985 0.756236 -0.002089 5 1 0 -1.079676 -1.346416 -0.534205 6 1 0 -1.842665 0.927598 0.731054 7 1 0 -0.545398 2.857362 -0.065959 8 1 0 1.295101 -1.722285 -0.074379 9 6 0 1.304473 1.336041 1.765051 10 1 0 2.061805 2.096155 1.578145 11 1 0 0.581741 1.616782 2.527980 12 6 0 1.642984 -0.038781 1.650580 13 1 0 2.699095 -0.269885 1.497529 14 1 0 1.164663 -0.690354 2.381437 15 1 0 0.633425 1.723357 -0.898095 16 1 0 1.489502 -0.046164 -0.713916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429252 0.000000 3 C 2.445952 2.763300 0.000000 4 C 1.437397 2.435733 1.393025 0.000000 5 H 1.091917 2.145331 3.324702 2.169232 0.000000 6 H 2.138669 3.292452 2.102348 1.097613 2.711858 7 H 3.437936 3.841203 1.089440 2.160416 4.263386 8 H 2.140750 1.094892 3.855905 3.408756 2.447914 9 C 3.177307 2.760657 2.506002 2.995700 4.262197 10 H 4.035843 3.437391 2.868895 3.733424 5.116856 11 H 3.524280 3.487012 2.830076 3.128062 4.573601 12 C 2.769822 1.974025 3.199285 3.253179 3.727744 13 H 3.558674 2.410505 3.948642 4.160822 4.423345 14 H 2.916347 2.454270 3.847788 3.556958 3.737438 15 H 2.725013 2.576992 1.089346 2.133508 3.534210 16 H 2.192358 1.090556 2.573763 2.751200 2.885070 6 7 8 9 10 6 H 0.000000 7 H 2.458072 0.000000 8 H 4.185234 4.935653 0.000000 9 C 3.337732 3.014803 3.568886 0.000000 10 H 4.162688 3.174905 4.230739 1.089155 0.000000 11 H 3.095426 3.088365 4.293078 1.087758 1.822793 12 C 3.732180 4.015366 2.435301 1.420503 2.176834 13 H 4.759101 4.769791 2.559602 2.143720 2.451690 14 H 3.792830 4.636846 2.667007 2.122676 3.035584 15 H 3.068939 1.835223 3.603994 2.773566 2.882883 16 H 3.760252 3.604321 1.804489 2.844293 3.189139 11 12 13 14 15 11 H 0.000000 12 C 2.153359 0.000000 13 H 3.017371 1.091881 0.000000 14 H 2.384145 1.089721 1.820047 0.000000 15 H 3.428122 3.258847 3.738854 4.106525 0.000000 16 H 3.754904 2.369483 2.530545 3.178319 1.974334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984045 -1.065166 -0.366665 2 6 0 -0.116771 -1.288504 0.517126 3 6 0 1.040297 1.220834 0.501507 4 6 0 1.517112 0.269379 -0.397326 5 1 0 1.690045 -1.891735 -0.469774 6 1 0 1.719821 0.653446 -1.405371 7 1 0 1.338514 2.264774 0.411314 8 1 0 -0.499525 -2.314059 0.540032 9 6 0 -1.362431 1.070168 -0.194371 10 1 0 -1.784498 1.716679 0.573835 11 1 0 -1.228629 1.562147 -1.155241 12 6 0 -1.677069 -0.315039 -0.200238 13 1 0 -2.439752 -0.644909 0.508073 14 1 0 -1.795970 -0.753236 -1.190862 15 1 0 0.813633 0.896969 1.516598 16 1 0 -0.124738 -0.840105 1.511202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500416 3.3189712 2.2898220 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5954864601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000389 -0.002063 0.000402 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493495167 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0110 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 0.009710849 0.025816737 -0.044403049 2 6 0.005374359 -0.015103482 0.015516019 3 6 0.001465840 -0.001633821 0.008576109 4 6 0.023789231 -0.007158018 0.034189573 5 1 -0.008499346 -0.013027843 0.029562833 6 1 -0.017440326 0.000467460 -0.020816920 7 1 0.002170593 -0.001527390 0.004931085 8 1 -0.001723971 0.000590575 -0.006271665 9 6 0.000439926 0.005472169 0.002197722 10 1 -0.002542423 -0.000649921 -0.005407681 11 1 -0.003395531 0.001700362 -0.005723534 12 6 -0.009920321 0.003204211 -0.015176356 13 1 -0.002571077 -0.001143108 -0.003292366 14 1 0.000385781 -0.002647851 -0.004818336 15 1 0.000456203 0.003376175 0.002929857 16 1 0.002300212 0.002263745 0.008006708 ------------------------------------------------------------------- Cartesian Forces: Max 0.044403049 RMS 0.012602441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021472348 RMS 0.005223955 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03940 -0.00027 0.00310 0.01072 0.01467 Eigenvalues --- 0.01951 0.02039 0.02834 0.03212 0.03591 Eigenvalues --- 0.03728 0.03945 0.03973 0.04333 0.04667 Eigenvalues --- 0.05109 0.05589 0.05981 0.06360 0.06432 Eigenvalues --- 0.06589 0.07323 0.07920 0.08845 0.08984 Eigenvalues --- 0.14615 0.17023 0.19317 0.21225 0.22033 Eigenvalues --- 0.25477 0.28434 0.28768 0.28860 0.29153 Eigenvalues --- 0.29220 0.29408 0.29621 0.29913 0.29920 Eigenvalues --- 0.30138 0.33981 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D24 1 0.71474 0.47513 0.15448 -0.14304 -0.13666 D3 D40 R2 D25 R14 1 0.13540 0.12891 0.11075 -0.11029 -0.10408 RFO step: Lambda0=6.251673997D-03 Lambda=-3.38621277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.05380767 RMS(Int)= 0.01382564 Iteration 2 RMS(Cart)= 0.01041483 RMS(Int)= 0.00157515 Iteration 3 RMS(Cart)= 0.00023242 RMS(Int)= 0.00155590 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00155590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70089 -0.00216 0.00000 -0.04684 -0.04597 2.65492 R2 2.71629 -0.00313 0.00000 -0.04121 -0.04008 2.67621 R3 2.06342 -0.00089 0.00000 -0.00585 -0.00585 2.05758 R4 2.06905 -0.00107 0.00000 -0.00977 -0.00977 2.05928 R5 3.73037 -0.01610 0.00000 0.22759 0.22779 3.95816 R6 2.06085 -0.00223 0.00000 -0.00795 -0.00795 2.05291 R7 2.63244 0.00030 0.00000 -0.00667 -0.00641 2.62603 R8 2.05874 -0.00160 0.00000 -0.00288 -0.00288 2.05586 R9 4.73566 -0.01890 0.00000 -0.00628 -0.00712 4.72854 R10 2.05856 -0.00192 0.00000 -0.00296 -0.00296 2.05561 R11 2.07419 -0.00114 0.00000 -0.00463 -0.00463 2.06956 R12 2.05820 -0.00129 0.00000 -0.00127 -0.00127 2.05694 R13 2.05556 -0.00132 0.00000 -0.00266 -0.00266 2.05291 R14 2.68436 0.00248 0.00000 -0.03566 -0.03672 2.64764 R15 2.06336 -0.00178 0.00000 -0.00489 -0.00489 2.05846 R16 2.05927 -0.00182 0.00000 -0.00471 -0.00471 2.05456 A1 2.03075 0.00316 0.00000 0.03048 0.02835 2.05909 A2 2.02427 0.00113 0.00000 0.04939 0.04234 2.06661 A3 2.04995 0.00349 0.00000 0.02900 0.02073 2.07068 A4 2.01369 0.00161 0.00000 0.04825 0.04696 2.06065 A5 1.88284 -0.00519 0.00000 -0.03504 -0.03443 1.84842 A6 2.10021 0.00139 0.00000 0.00129 -0.00251 2.09771 A7 1.76522 0.00565 0.00000 0.00045 0.00044 1.76566 A8 1.94282 -0.00085 0.00000 0.02502 0.02355 1.96637 A9 1.69382 -0.00317 0.00000 -0.07256 -0.07340 1.62042 A10 2.10293 0.00169 0.00000 0.01012 0.00951 2.11244 A11 1.67895 -0.00072 0.00000 -0.00138 -0.00007 1.67888 A12 2.05943 0.00088 0.00000 0.01732 0.01681 2.07624 A13 1.87242 -0.00070 0.00000 -0.01685 -0.01728 1.85514 A14 2.00313 -0.00032 0.00000 0.00145 0.00055 2.00367 A15 1.61219 -0.00315 0.00000 -0.03911 -0.03941 1.57278 A16 2.08683 0.00275 0.00000 0.02209 0.02337 2.11020 A17 1.99649 0.00260 0.00000 0.01688 0.01358 2.01007 A18 2.00072 0.00073 0.00000 0.02385 0.02103 2.02176 A19 1.71126 -0.00008 0.00000 -0.03313 -0.03262 1.67864 A20 1.67113 -0.00223 0.00000 -0.05529 -0.05415 1.61697 A21 1.84642 -0.00438 0.00000 0.01500 0.01315 1.85957 A22 1.98476 -0.00008 0.00000 0.00953 0.00737 1.99213 A23 2.08969 0.00267 0.00000 0.02042 0.02032 2.11001 A24 2.05403 0.00126 0.00000 0.01036 0.01014 2.06417 A25 1.88001 0.00979 0.00000 0.00447 0.00388 1.88389 A26 1.73897 -0.00613 0.00000 -0.05122 -0.05037 1.68860 A27 1.79087 -0.00573 0.00000 -0.04333 -0.04324 1.74763 A28 2.03381 0.00144 0.00000 0.03152 0.03060 2.06441 A29 2.00430 -0.00109 0.00000 0.02128 0.02100 2.02529 A30 1.97362 0.00084 0.00000 0.01260 0.00979 1.98340 D1 -3.12476 -0.00272 0.00000 -0.02108 -0.02235 3.13607 D2 1.20033 -0.00722 0.00000 -0.02521 -0.02498 1.17535 D3 -0.71542 -0.00009 0.00000 0.09308 0.09255 -0.62287 D4 -0.60336 0.01048 0.00000 0.15640 0.15695 -0.44641 D5 -2.56145 0.00598 0.00000 0.15227 0.15432 -2.40713 D6 1.80598 0.01311 0.00000 0.27056 0.27185 2.07783 D7 0.10700 0.00025 0.00000 -0.04492 -0.04406 0.06294 D8 -2.36391 -0.00893 0.00000 -0.14593 -0.14589 -2.50981 D9 -2.40508 -0.01229 0.00000 -0.23248 -0.23164 -2.63672 D10 1.40719 -0.02147 0.00000 -0.33348 -0.33347 1.07372 D11 -1.09674 0.00398 0.00000 0.07933 0.07778 -1.01896 D12 3.05725 0.00141 0.00000 0.06687 0.06596 3.12322 D13 1.02480 0.00429 0.00000 0.08357 0.08164 1.10644 D14 3.06591 0.00155 0.00000 0.03937 0.03926 3.10518 D15 0.93672 -0.00102 0.00000 0.02691 0.02745 0.96417 D16 -1.09573 0.00186 0.00000 0.04361 0.04312 -1.05261 D17 1.08616 0.00204 0.00000 0.03265 0.03337 1.11952 D18 -1.04304 -0.00052 0.00000 0.02018 0.02155 -1.02148 D19 -3.07549 0.00235 0.00000 0.03688 0.03723 -3.03826 D20 -3.00561 -0.00062 0.00000 0.01164 0.01105 -2.99456 D21 -0.53623 0.00926 0.00000 0.11035 0.11084 -0.42539 D22 -1.01159 -0.00133 0.00000 -0.00603 -0.00655 -1.01814 D23 1.45779 0.00855 0.00000 0.09268 0.09324 1.55103 D24 0.66426 -0.00518 0.00000 -0.04868 -0.04924 0.61503 D25 3.13364 0.00470 0.00000 0.05003 0.05055 -3.09899 D26 3.02836 -0.00116 0.00000 0.03436 0.03384 3.06219 D27 -1.24780 -0.00171 0.00000 0.02704 0.02754 -1.22026 D28 0.86259 -0.00248 0.00000 0.02095 0.02117 0.88375 D29 -1.07964 0.00014 0.00000 0.03906 0.03835 -1.04128 D30 0.92739 -0.00041 0.00000 0.03174 0.03206 0.95945 D31 3.03778 -0.00118 0.00000 0.02564 0.02569 3.06347 D32 0.96023 -0.00151 0.00000 0.02270 0.02222 0.98246 D33 2.96726 -0.00206 0.00000 0.01538 0.01592 2.98319 D34 -1.20554 -0.00283 0.00000 0.00928 0.00956 -1.19598 D35 0.10132 0.00104 0.00000 -0.05226 -0.05288 0.04845 D36 2.03596 0.00064 0.00000 -0.09597 -0.09683 1.93913 D37 -1.88142 0.00238 0.00000 -0.01349 -0.01347 -1.89489 D38 -1.80479 0.00288 0.00000 -0.03141 -0.03130 -1.83609 D39 0.12985 0.00248 0.00000 -0.07511 -0.07525 0.05460 D40 2.49566 0.00423 0.00000 0.00736 0.00811 2.50377 D41 1.94131 -0.00384 0.00000 -0.10537 -0.10597 1.83534 D42 -2.40723 -0.00424 0.00000 -0.14907 -0.14993 -2.55716 D43 -0.04143 -0.00250 0.00000 -0.06660 -0.06657 -0.10799 Item Value Threshold Converged? Maximum Force 0.021472 0.000450 NO RMS Force 0.005224 0.000300 NO Maximum Displacement 0.304123 0.001800 NO RMS Displacement 0.061165 0.001200 NO Predicted change in Energy=-1.890480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506599 -0.566314 -0.026410 2 6 0 0.883921 -0.743479 -0.120654 3 6 0 -0.157437 1.844795 -0.177844 4 6 0 -1.008656 0.757875 -0.019362 5 1 0 -1.155715 -1.368731 -0.373270 6 1 0 -1.878409 0.922791 0.625397 7 1 0 -0.515426 2.862591 -0.038208 8 1 0 1.272193 -1.761684 -0.120907 9 6 0 1.299070 1.336495 1.792283 10 1 0 2.014971 2.137811 1.618570 11 1 0 0.514593 1.587398 2.500666 12 6 0 1.679271 -0.006577 1.671440 13 1 0 2.722193 -0.229821 1.450008 14 1 0 1.226596 -0.696348 2.379512 15 1 0 0.700685 1.749660 -0.839542 16 1 0 1.480913 -0.067662 -0.726484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404925 0.000000 3 C 2.440961 2.790495 0.000000 4 C 1.416187 2.417886 1.389636 0.000000 5 H 1.088824 2.148224 3.370683 2.160863 0.000000 6 H 2.127005 3.311120 2.111168 1.095163 2.602057 7 H 3.428937 3.868942 1.087917 2.161820 4.292590 8 H 2.145213 1.089723 3.879920 3.400112 2.472414 9 C 3.191984 2.856216 2.502235 2.990394 4.246626 10 H 4.046797 3.550494 2.834135 3.705317 5.129962 11 H 3.473819 3.527139 2.773499 3.059239 4.448386 12 C 2.823832 2.094566 3.197019 3.266214 3.751459 13 H 3.566249 2.471855 3.904638 4.129628 4.433917 14 H 2.968052 2.523981 3.861739 3.586881 3.702069 15 H 2.735407 2.601177 1.087781 2.139669 3.658961 16 H 2.165401 1.086351 2.577342 2.716521 2.961308 6 7 8 9 10 6 H 0.000000 7 H 2.461893 0.000000 8 H 4.205909 4.958462 0.000000 9 C 3.410153 2.995340 3.641391 0.000000 10 H 4.197747 3.110165 4.334001 1.088485 0.000000 11 H 3.112041 3.022075 4.320064 1.086353 1.825426 12 C 3.822960 3.996463 2.541382 1.401070 2.171150 13 H 4.813942 4.718047 2.629996 2.143776 2.476743 14 H 3.916579 4.641773 2.718293 2.117201 3.038590 15 H 3.079202 1.832942 3.629407 2.730435 2.814307 16 H 3.754148 3.611852 1.811076 2.889448 3.263221 11 12 13 14 15 11 H 0.000000 12 C 2.141225 0.000000 13 H 3.046254 1.089291 0.000000 14 H 2.395229 1.087229 1.821658 0.000000 15 H 3.349321 3.216680 3.639626 4.076991 0.000000 16 H 3.753331 2.406890 2.510814 3.179173 1.980959 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 1.053225 -0.998391 -0.361517 2 6 0 0.016165 -1.349767 0.518741 3 6 0 0.950264 1.279724 0.509046 4 6 0 1.484530 0.350450 -0.375315 5 1 0 1.751566 -1.772850 -0.674678 6 1 0 1.771594 0.737604 -1.358721 7 1 0 1.176659 2.339527 0.413513 8 1 0 -0.320426 -2.386174 0.526785 9 6 0 -1.429414 1.002414 -0.213046 10 1 0 -1.857269 1.666183 0.536054 11 1 0 -1.245911 1.475926 -1.173398 12 6 0 -1.695234 -0.373038 -0.191416 13 1 0 -2.382435 -0.754093 0.562976 14 1 0 -1.801556 -0.853928 -1.160697 15 1 0 0.685044 0.958552 1.513922 16 1 0 -0.054483 -0.879097 1.495284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4767715 3.3013761 2.2615673 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2071430133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.003033 -0.000191 -0.028754 Ang= -3.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.512017224 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0106 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 0.008474255 0.009764346 -0.040906029 2 6 0.001497949 -0.012209819 0.007733524 3 6 -0.001503589 -0.003639816 0.005862939 4 6 0.014102890 0.006209441 0.027573397 5 1 -0.004434392 -0.008386855 0.026793814 6 1 -0.011662179 0.000817529 -0.017027914 7 1 0.000735231 -0.001258074 0.003720554 8 1 -0.001584225 -0.001309813 -0.004845632 9 6 0.001259684 0.003430476 0.003169917 10 1 -0.002017397 -0.001054742 -0.005843450 11 1 -0.002303482 0.001292689 -0.004110429 12 6 -0.003304671 0.005432331 -0.004078883 13 1 -0.001534684 -0.000446061 -0.003187430 14 1 -0.001410217 -0.003537971 -0.005254777 15 1 0.000369232 0.002354179 0.002474728 16 1 0.003315597 0.002542159 0.007925671 ------------------------------------------------------------------- Cartesian Forces: Max 0.040906029 RMS 0.009861543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016646189 RMS 0.003958540 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.04122 0.00169 0.00352 0.01088 0.01500 Eigenvalues --- 0.01924 0.02109 0.02870 0.03183 0.03539 Eigenvalues --- 0.03659 0.03904 0.03931 0.04237 0.04651 Eigenvalues --- 0.05002 0.05435 0.05877 0.06210 0.06319 Eigenvalues --- 0.06456 0.07168 0.07844 0.08730 0.08937 Eigenvalues --- 0.14362 0.16901 0.19155 0.21242 0.21911 Eigenvalues --- 0.25428 0.28434 0.28768 0.28859 0.29154 Eigenvalues --- 0.29219 0.29405 0.29621 0.29908 0.29920 Eigenvalues --- 0.30139 0.33901 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D3 1 0.69248 0.48751 0.17857 -0.15479 0.14470 D24 D40 R2 A9 D25 1 -0.14046 0.13636 0.12250 -0.10916 -0.10812 RFO step: Lambda0=5.867649171D-04 Lambda=-2.58532297D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.05553074 RMS(Int)= 0.02049844 Iteration 2 RMS(Cart)= 0.01542771 RMS(Int)= 0.00265763 Iteration 3 RMS(Cart)= 0.00047494 RMS(Int)= 0.00260854 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00260854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65492 -0.00085 0.00000 -0.03605 -0.03464 2.62029 R2 2.67621 0.00716 0.00000 0.00684 0.00845 2.68466 R3 2.05758 0.00029 0.00000 -0.00500 -0.00500 2.05258 R4 2.05928 0.00066 0.00000 -0.00005 -0.00005 2.05923 R5 3.95816 -0.00756 0.00000 0.12216 0.12306 4.08122 R6 2.05291 -0.00101 0.00000 -0.00298 -0.00298 2.04992 R7 2.62603 -0.00327 0.00000 -0.02796 -0.02766 2.59837 R8 2.05586 -0.00094 0.00000 -0.00191 -0.00191 2.05396 R9 4.72854 -0.01203 0.00000 -0.14532 -0.14720 4.58134 R10 2.05561 -0.00142 0.00000 -0.00345 -0.00345 2.05216 R11 2.06956 -0.00064 0.00000 -0.00760 -0.00760 2.06196 R12 2.05694 -0.00117 0.00000 -0.00456 -0.00456 2.05238 R13 2.05291 -0.00072 0.00000 -0.00191 -0.00191 2.05100 R14 2.64764 0.00143 0.00000 -0.02736 -0.02884 2.61879 R15 2.05846 -0.00073 0.00000 -0.00365 -0.00365 2.05481 R16 2.05456 -0.00059 0.00000 -0.00267 -0.00267 2.05189 A1 2.05909 0.00251 0.00000 0.04271 0.03812 2.09721 A2 2.06661 0.00018 0.00000 0.04172 0.02920 2.09581 A3 2.07068 0.00175 0.00000 0.01776 0.00408 2.07476 A4 2.06065 0.00103 0.00000 0.02850 0.02733 2.08797 A5 1.84842 -0.00379 0.00000 -0.04280 -0.04126 1.80716 A6 2.09771 0.00116 0.00000 0.00485 0.00032 2.09803 A7 1.76566 0.00464 0.00000 0.04029 0.03890 1.80456 A8 1.96637 -0.00027 0.00000 0.02216 0.02235 1.98872 A9 1.62042 -0.00403 0.00000 -0.09259 -0.09284 1.52758 A10 2.11244 0.00056 0.00000 0.00387 0.00330 2.11574 A11 1.67888 0.00048 0.00000 0.03629 0.03845 1.71733 A12 2.07624 0.00067 0.00000 0.01597 0.01652 2.09276 A13 1.85514 -0.00037 0.00000 -0.01956 -0.02014 1.83500 A14 2.00367 0.00004 0.00000 -0.00211 -0.00325 2.00042 A15 1.57278 -0.00310 0.00000 -0.05908 -0.06051 1.51228 A16 2.11020 0.00099 0.00000 0.00490 0.00741 2.11762 A17 2.01007 0.00228 0.00000 0.02820 0.02342 2.03349 A18 2.02176 0.00027 0.00000 0.02730 0.02363 2.04539 A19 1.67864 -0.00076 0.00000 -0.04279 -0.04203 1.63662 A20 1.61697 -0.00249 0.00000 -0.03863 -0.03667 1.58031 A21 1.85957 -0.00177 0.00000 -0.00051 -0.00328 1.85630 A22 1.99213 0.00026 0.00000 0.01648 0.01440 2.00653 A23 2.11001 0.00149 0.00000 0.00750 0.00673 2.11673 A24 2.06417 0.00074 0.00000 0.01705 0.01657 2.08074 A25 1.88389 0.00655 0.00000 0.03962 0.03985 1.92374 A26 1.68860 -0.00482 0.00000 -0.06199 -0.06152 1.62707 A27 1.74763 -0.00520 0.00000 -0.09697 -0.09752 1.65011 A28 2.06441 0.00137 0.00000 0.02319 0.02220 2.08660 A29 2.02529 0.00011 0.00000 0.04692 0.04719 2.07248 A30 1.98340 0.00050 0.00000 0.00415 -0.00228 1.98113 D1 3.13607 -0.00241 0.00000 -0.04376 -0.04440 3.09167 D2 1.17535 -0.00613 0.00000 -0.07946 -0.07816 1.09719 D3 -0.62287 0.00086 0.00000 0.06104 0.06033 -0.56254 D4 -0.44641 0.00866 0.00000 0.20521 0.20671 -0.23970 D5 -2.40713 0.00495 0.00000 0.16951 0.17296 -2.23417 D6 2.07783 0.01194 0.00000 0.31001 0.31145 2.38928 D7 0.06294 0.00063 0.00000 -0.01803 -0.01639 0.04655 D8 -2.50981 -0.00595 0.00000 -0.13770 -0.13762 -2.64743 D9 -2.63672 -0.01007 0.00000 -0.27376 -0.27082 -2.90754 D10 1.07372 -0.01665 0.00000 -0.39343 -0.39206 0.68166 D11 -1.01896 0.00310 0.00000 0.05610 0.05349 -0.96547 D12 3.12322 0.00152 0.00000 0.04518 0.04466 -3.11531 D13 1.10644 0.00335 0.00000 0.07766 0.07336 1.17979 D14 3.10518 0.00136 0.00000 0.02325 0.02284 3.12802 D15 0.96417 -0.00023 0.00000 0.01232 0.01401 0.97818 D16 -1.05261 0.00161 0.00000 0.04481 0.04271 -1.00990 D17 1.11952 0.00193 0.00000 0.01674 0.01820 1.13772 D18 -1.02148 0.00035 0.00000 0.00582 0.00937 -1.01211 D19 -3.03826 0.00219 0.00000 0.03830 0.03806 -3.00020 D20 -2.99456 -0.00063 0.00000 -0.01042 -0.01120 -3.00576 D21 -0.42539 0.00660 0.00000 0.11022 0.11071 -0.31468 D22 -1.01814 -0.00053 0.00000 -0.00750 -0.00733 -1.02547 D23 1.55103 0.00670 0.00000 0.11314 0.11458 1.66561 D24 0.61503 -0.00373 0.00000 -0.05290 -0.05301 0.56202 D25 -3.09899 0.00350 0.00000 0.06774 0.06890 -3.03009 D26 3.06219 -0.00101 0.00000 -0.03248 -0.03297 3.02922 D27 -1.22026 -0.00117 0.00000 -0.02554 -0.02544 -1.24571 D28 0.88375 -0.00171 0.00000 -0.02183 -0.02170 0.86205 D29 -1.04128 -0.00031 0.00000 -0.01915 -0.01978 -1.06106 D30 0.95945 -0.00047 0.00000 -0.01220 -0.01225 0.94720 D31 3.06347 -0.00101 0.00000 -0.00849 -0.00851 3.05496 D32 0.98246 -0.00133 0.00000 -0.04345 -0.04325 0.93921 D33 2.98319 -0.00149 0.00000 -0.03651 -0.03572 2.94746 D34 -1.19598 -0.00203 0.00000 -0.03280 -0.03198 -1.22796 D35 0.04845 0.00116 0.00000 0.00109 -0.00019 0.04826 D36 1.93913 0.00028 0.00000 -0.03758 -0.03860 1.90053 D37 -1.89489 0.00327 0.00000 0.06992 0.06939 -1.82549 D38 -1.83609 0.00267 0.00000 0.05203 0.05205 -1.78404 D39 0.05460 0.00178 0.00000 0.01337 0.01364 0.06824 D40 2.50377 0.00477 0.00000 0.12087 0.12163 2.62540 D41 1.83534 -0.00263 0.00000 -0.03882 -0.03986 1.79548 D42 -2.55716 -0.00351 0.00000 -0.07749 -0.07827 -2.63543 D43 -0.10799 -0.00052 0.00000 0.03001 0.02972 -0.07827 Item Value Threshold Converged? Maximum Force 0.016646 0.000450 NO RMS Force 0.003959 0.000300 NO Maximum Displacement 0.310351 0.001800 NO RMS Displacement 0.066736 0.001200 NO Predicted change in Energy=-2.029436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479557 -0.567041 -0.069131 2 6 0 0.884032 -0.798628 -0.167314 3 6 0 -0.132848 1.845015 -0.115254 4 6 0 -0.975692 0.763129 -0.016449 5 1 0 -1.181927 -1.383669 -0.209039 6 1 0 -1.916847 0.911197 0.515429 7 1 0 -0.493415 2.857037 0.049583 8 1 0 1.258642 -1.821884 -0.159963 9 6 0 1.288495 1.361440 1.788264 10 1 0 1.978578 2.171101 1.569653 11 1 0 0.482412 1.617622 2.468386 12 6 0 1.671722 0.035638 1.662383 13 1 0 2.699818 -0.202943 1.400759 14 1 0 1.204566 -0.706047 2.303213 15 1 0 0.765293 1.778035 -0.722016 16 1 0 1.518891 -0.101205 -0.703307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386596 0.000000 3 C 2.437282 2.832949 0.000000 4 C 1.420661 2.433191 1.375000 0.000000 5 H 1.086177 2.147603 3.396139 2.165264 0.000000 6 H 2.143058 3.351800 2.110078 1.091142 2.516222 7 H 3.426163 3.912581 1.086908 2.149745 4.304013 8 H 2.145745 1.089697 3.922294 3.419816 2.480084 9 C 3.208576 2.941729 2.424343 2.956604 4.198551 10 H 4.028084 3.610315 2.720912 3.636731 5.078280 11 H 3.483838 3.598121 2.665605 3.005101 4.352744 12 C 2.826546 2.159687 3.112926 3.218155 3.695939 13 H 3.521586 2.471998 3.810042 4.056001 4.365032 14 H 2.912663 2.492953 3.761059 3.506114 3.530712 15 H 2.734098 2.638368 1.085958 2.135155 3.748491 16 H 2.147784 1.084773 2.619507 2.727965 3.030418 6 7 8 9 10 6 H 0.000000 7 H 2.455497 0.000000 8 H 4.243774 5.000592 0.000000 9 C 3.478080 2.904311 3.732296 0.000000 10 H 4.227656 2.981924 4.410647 1.086074 0.000000 11 H 3.173251 2.887732 4.397835 1.085341 1.831003 12 C 3.867807 3.905027 2.634762 1.385806 2.159389 13 H 4.831015 4.624488 2.670920 2.142262 2.486925 14 H 3.943966 4.545058 2.704672 2.132303 3.068417 15 H 3.078401 1.828649 3.676780 2.597844 2.622652 16 H 3.783460 3.656148 1.823098 2.898333 3.246696 11 12 13 14 15 11 H 0.000000 12 C 2.137000 0.000000 13 H 3.061237 1.087359 0.000000 14 H 2.438898 1.085815 1.817502 0.000000 15 H 3.206933 3.089161 3.488958 3.938988 0.000000 16 H 3.753437 2.374567 2.414960 3.082822 2.024797 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 1.154413 -0.901432 -0.325845 2 6 0 0.171548 -1.412714 0.507951 3 6 0 0.766426 1.357071 0.504200 4 6 0 1.425068 0.493149 -0.338685 5 1 0 1.837493 -1.573038 -0.837829 6 1 0 1.813028 0.905413 -1.271485 7 1 0 0.880965 2.433750 0.409261 8 1 0 -0.061219 -2.476812 0.477050 9 6 0 -1.501512 0.895593 -0.217556 10 1 0 -1.949727 1.508236 0.559186 11 1 0 -1.318033 1.408152 -1.156483 12 6 0 -1.638860 -0.483389 -0.215253 13 1 0 -2.258305 -0.959405 0.541084 14 1 0 -1.632741 -1.010342 -1.164609 15 1 0 0.453868 1.020462 1.488225 16 1 0 -0.027824 -0.946087 1.466723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885799 3.4033840 2.2667636 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8950746786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.56D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998859 -0.006986 0.007128 -0.046702 Ang= -5.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531598380 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0103 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 -0.002649161 0.009984506 -0.028064338 2 6 0.001019992 -0.005398540 0.000823428 3 6 0.003383625 0.003445339 0.002054447 4 6 0.006361045 -0.006880644 0.017070114 5 1 -0.000947985 -0.004291765 0.018625586 6 1 -0.006669164 0.000080103 -0.011272072 7 1 -0.000052529 -0.000614993 0.002571062 8 1 -0.001276970 0.000226578 -0.002819004 9 6 -0.001947330 0.002193534 0.002033443 10 1 -0.000408717 -0.000391163 -0.003524836 11 1 -0.000817190 0.000963167 -0.002232966 12 6 0.003063712 -0.001450048 0.003265101 13 1 -0.000148914 0.000624787 -0.002146327 14 1 -0.001042624 -0.000184797 -0.001650719 15 1 0.000179057 0.001341418 0.001106607 16 1 0.001953152 0.000352518 0.004160474 ------------------------------------------------------------------- Cartesian Forces: Max 0.028064338 RMS 0.006412377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010593021 RMS 0.002231526 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.04088 0.00177 0.00541 0.01086 0.01458 Eigenvalues --- 0.01877 0.01980 0.02673 0.03077 0.03545 Eigenvalues --- 0.03617 0.03781 0.03847 0.04144 0.04627 Eigenvalues --- 0.04884 0.05268 0.05630 0.06014 0.06209 Eigenvalues --- 0.06332 0.07090 0.07762 0.08562 0.08877 Eigenvalues --- 0.13948 0.16680 0.19004 0.21308 0.21795 Eigenvalues --- 0.25315 0.28435 0.28767 0.28858 0.29152 Eigenvalues --- 0.29220 0.29402 0.29619 0.29902 0.29920 Eigenvalues --- 0.30143 0.33767 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D24 1 0.69749 0.48207 0.17500 -0.15726 -0.14449 D3 D40 R2 D25 A9 1 0.14248 0.13724 0.12172 -0.10880 -0.10610 RFO step: Lambda0=2.059902897D-05 Lambda=-1.50712177D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.05249644 RMS(Int)= 0.00958331 Iteration 2 RMS(Cart)= 0.00802626 RMS(Int)= 0.00134585 Iteration 3 RMS(Cart)= 0.00009341 RMS(Int)= 0.00134195 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00253 0.00000 -0.00390 -0.00358 2.61670 R2 2.68466 -0.00227 0.00000 -0.05700 -0.05657 2.62809 R3 2.05258 0.00144 0.00000 0.00258 0.00258 2.05516 R4 2.05923 -0.00067 0.00000 -0.00585 -0.00585 2.05338 R5 4.08122 0.00143 0.00000 0.18679 0.18671 4.26793 R6 2.04992 -0.00069 0.00000 -0.00367 -0.00367 2.04625 R7 2.59837 0.00467 0.00000 0.03763 0.03776 2.63613 R8 2.05396 -0.00016 0.00000 -0.00049 -0.00049 2.05347 R9 4.58134 -0.00519 0.00000 -0.18282 -0.18301 4.39834 R10 2.05216 -0.00056 0.00000 -0.00340 -0.00340 2.04876 R11 2.06196 0.00027 0.00000 -0.00320 -0.00320 2.05876 R12 2.05238 0.00016 0.00000 0.00186 0.00186 2.05424 R13 2.05100 -0.00057 0.00000 -0.00184 -0.00184 2.04916 R14 2.61879 0.00270 0.00000 0.00723 0.00681 2.62560 R15 2.05481 0.00024 0.00000 -0.00112 -0.00112 2.05369 R16 2.05189 -0.00040 0.00000 -0.00274 -0.00274 2.04916 A1 2.09721 0.00137 0.00000 0.02459 0.02168 2.11890 A2 2.09581 -0.00097 0.00000 -0.01753 -0.02476 2.07104 A3 2.07476 0.00076 0.00000 0.02571 0.01844 2.09319 A4 2.08797 0.00003 0.00000 0.01126 0.01031 2.09828 A5 1.80716 -0.00023 0.00000 -0.01577 -0.01480 1.79236 A6 2.09803 0.00057 0.00000 0.01107 0.01062 2.10865 A7 1.80456 0.00125 0.00000 0.00772 0.00769 1.81225 A8 1.98872 -0.00021 0.00000 0.00313 0.00286 1.99157 A9 1.52758 -0.00188 0.00000 -0.04570 -0.04609 1.48150 A10 2.11574 0.00016 0.00000 -0.00807 -0.00876 2.10699 A11 1.71733 0.00115 0.00000 0.05350 0.05406 1.77139 A12 2.09276 0.00019 0.00000 0.00108 0.00210 2.09486 A13 1.83500 -0.00052 0.00000 -0.01315 -0.01326 1.82174 A14 2.00042 0.00017 0.00000 0.00369 0.00330 2.00371 A15 1.51228 -0.00208 0.00000 -0.03606 -0.03641 1.47587 A16 2.11762 0.00001 0.00000 0.00398 0.00552 2.12314 A17 2.03349 0.00055 0.00000 0.01771 0.01506 2.04854 A18 2.04539 0.00101 0.00000 0.01428 0.01168 2.05706 A19 1.63662 -0.00132 0.00000 -0.03822 -0.03779 1.59882 A20 1.58031 -0.00131 0.00000 -0.01613 -0.01598 1.56432 A21 1.85630 0.00034 0.00000 0.03200 0.03108 1.88737 A22 2.00653 0.00019 0.00000 0.00312 0.00252 2.00905 A23 2.11673 0.00047 0.00000 -0.00654 -0.00662 2.11011 A24 2.08074 0.00027 0.00000 0.01204 0.01258 2.09332 A25 1.92374 0.00052 0.00000 -0.02381 -0.02477 1.89897 A26 1.62707 -0.00114 0.00000 -0.00723 -0.00677 1.62030 A27 1.65011 -0.00079 0.00000 -0.01352 -0.01351 1.63660 A28 2.08660 0.00088 0.00000 0.00449 0.00367 2.09027 A29 2.07248 -0.00064 0.00000 -0.00429 -0.00425 2.06824 A30 1.98113 0.00054 0.00000 0.02706 0.02676 2.00789 D1 3.09167 -0.00121 0.00000 -0.04767 -0.04692 3.04475 D2 1.09719 -0.00264 0.00000 -0.05172 -0.05105 1.04614 D3 -0.56254 -0.00042 0.00000 0.00914 0.00995 -0.55259 D4 -0.23970 0.00592 0.00000 0.15488 0.15379 -0.08591 D5 -2.23417 0.00449 0.00000 0.15082 0.14965 -2.08452 D6 2.38928 0.00671 0.00000 0.21168 0.21066 2.59994 D7 0.04655 0.00034 0.00000 -0.03293 -0.03128 0.01527 D8 -2.64743 -0.00373 0.00000 -0.12426 -0.12283 -2.77026 D9 -2.90754 -0.00652 0.00000 -0.22838 -0.22985 -3.13740 D10 0.68166 -0.01059 0.00000 -0.31971 -0.32140 0.36026 D11 -0.96547 0.00156 0.00000 0.04242 0.04107 -0.92440 D12 -3.11531 0.00097 0.00000 0.04822 0.04738 -3.06793 D13 1.17979 0.00063 0.00000 0.02306 0.02238 1.20218 D14 3.12802 0.00105 0.00000 0.03343 0.03279 -3.12238 D15 0.97818 0.00045 0.00000 0.03923 0.03911 1.01729 D16 -1.00990 0.00011 0.00000 0.01408 0.01411 -0.99580 D17 1.13772 0.00165 0.00000 0.04079 0.04044 1.17816 D18 -1.01211 0.00105 0.00000 0.04659 0.04675 -0.96536 D19 -3.00020 0.00071 0.00000 0.02144 0.02175 -2.97844 D20 -3.00576 -0.00025 0.00000 -0.01387 -0.01382 -3.01958 D21 -0.31468 0.00373 0.00000 0.07886 0.07897 -0.23571 D22 -1.02547 0.00001 0.00000 0.00513 0.00528 -1.02019 D23 1.66561 0.00399 0.00000 0.09787 0.09807 1.76368 D24 0.56202 -0.00171 0.00000 -0.00577 -0.00561 0.55641 D25 -3.03009 0.00227 0.00000 0.08696 0.08719 -2.94290 D26 3.02922 -0.00104 0.00000 -0.03596 -0.03599 2.99323 D27 -1.24571 -0.00101 0.00000 -0.03566 -0.03521 -1.28091 D28 0.86205 -0.00111 0.00000 -0.02257 -0.02174 0.84031 D29 -1.06106 -0.00056 0.00000 -0.02633 -0.02667 -1.08773 D30 0.94720 -0.00052 0.00000 -0.02602 -0.02589 0.92131 D31 3.05496 -0.00063 0.00000 -0.01293 -0.01242 3.04253 D32 0.93921 -0.00097 0.00000 -0.03304 -0.03299 0.90622 D33 2.94746 -0.00094 0.00000 -0.03273 -0.03221 2.91526 D34 -1.22796 -0.00104 0.00000 -0.01964 -0.01874 -1.24670 D35 0.04826 0.00005 0.00000 -0.00798 -0.00811 0.04015 D36 1.90053 -0.00056 0.00000 -0.03131 -0.03181 1.86872 D37 -1.82549 0.00106 0.00000 0.02800 0.02777 -1.79773 D38 -1.78404 0.00126 0.00000 0.02057 0.02087 -1.76317 D39 0.06824 0.00065 0.00000 -0.00276 -0.00283 0.06540 D40 2.62540 0.00227 0.00000 0.05655 0.05675 2.68214 D41 1.79548 -0.00122 0.00000 -0.00290 -0.00273 1.79275 D42 -2.63543 -0.00183 0.00000 -0.02623 -0.02643 -2.66187 D43 -0.07827 -0.00022 0.00000 0.03308 0.03314 -0.04513 Item Value Threshold Converged? Maximum Force 0.010593 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.219557 0.001800 NO RMS Displacement 0.057315 0.001200 NO Predicted change in Energy=-1.030163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492248 -0.559099 -0.121277 2 6 0 0.861484 -0.831615 -0.223931 3 6 0 -0.098323 1.839881 -0.046410 4 6 0 -0.963532 0.745828 -0.025516 5 1 0 -1.192187 -1.391326 -0.106001 6 1 0 -1.956363 0.889929 0.399245 7 1 0 -0.468459 2.844019 0.142049 8 1 0 1.215445 -1.858811 -0.207098 9 6 0 1.275911 1.379198 1.774718 10 1 0 1.945171 2.195531 1.515130 11 1 0 0.465254 1.644018 2.444463 12 6 0 1.692350 0.057136 1.678845 13 1 0 2.718414 -0.166350 1.399022 14 1 0 1.218810 -0.681987 2.315482 15 1 0 0.820510 1.794030 -0.620033 16 1 0 1.529926 -0.141582 -0.723493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384700 0.000000 3 C 2.432260 2.844228 0.000000 4 C 1.390724 2.420409 1.394982 0.000000 5 H 1.087543 2.131842 3.411860 2.150857 0.000000 6 H 2.124678 3.360405 2.133853 1.089449 2.458325 7 H 3.413374 3.925937 1.086651 2.162309 4.303888 8 H 2.147750 1.086601 3.928375 3.400743 2.454681 9 C 3.237001 3.008994 2.327499 2.942296 4.159857 10 H 4.025770 3.655451 2.596297 3.596635 5.033549 11 H 3.514762 3.661432 2.561334 2.991483 4.297125 12 C 2.897008 2.258490 3.059607 3.229993 3.688397 13 H 3.574061 2.554358 3.748099 4.051926 4.365600 14 H 2.980036 2.568792 3.697728 3.504503 3.489935 15 H 2.740312 2.655671 1.084159 2.152901 3.802850 16 H 2.150854 1.082830 2.652514 2.737152 3.058276 6 7 8 9 10 6 H 0.000000 7 H 2.469509 0.000000 8 H 4.240706 5.007399 0.000000 9 C 3.546675 2.802524 3.796834 0.000000 10 H 4.262835 2.851579 4.465003 1.087058 0.000000 11 H 3.258189 2.759155 4.456834 1.084367 1.832480 12 C 3.955253 3.846759 2.730398 1.389410 2.159503 13 H 4.895796 4.560534 2.775421 2.147250 2.487945 14 H 4.027978 4.472517 2.783583 2.131705 3.073804 15 H 3.093113 1.828849 3.697260 2.472712 2.446422 16 H 3.805097 3.695473 1.820559 2.935703 3.262814 11 12 13 14 15 11 H 0.000000 12 C 2.147121 0.000000 13 H 3.073615 1.086764 0.000000 14 H 2.448424 1.084367 1.831555 0.000000 15 H 3.088664 3.010273 3.394365 3.860900 0.000000 16 H 3.789174 2.416009 2.432732 3.102289 2.064115 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 1.304126 -0.727144 -0.301902 2 6 0 0.410074 -1.413741 0.502242 3 6 0 0.508109 1.428787 0.494469 4 6 0 1.348078 0.662832 -0.314074 5 1 0 1.974682 -1.296875 -0.941051 6 1 0 1.791560 1.142350 -1.186017 7 1 0 0.474358 2.510143 0.392778 8 1 0 0.329406 -2.495011 0.431172 9 6 0 -1.591961 0.716029 -0.211884 10 1 0 -2.080857 1.260110 0.592262 11 1 0 -1.463557 1.273520 -1.133062 12 6 0 -1.591636 -0.673166 -0.236325 13 1 0 -2.137304 -1.226245 0.523547 14 1 0 -1.503884 -1.173808 -1.194191 15 1 0 0.196190 1.053022 1.462409 16 1 0 0.098668 -1.008781 1.456995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825175 3.3966001 2.2493214 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7011747624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997692 -0.006123 0.004499 -0.067479 Ang= -7.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540027067 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0103 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 0.005959482 -0.012022999 -0.015853466 2 6 0.002549155 -0.002547285 0.002268232 3 6 -0.004843251 -0.007945414 0.002546297 4 6 0.004038187 0.020872450 0.010540297 5 1 -0.000743387 -0.000158044 0.010596177 6 1 -0.003265163 0.001255593 -0.006772450 7 1 -0.000381849 -0.000460580 0.001242971 8 1 -0.000821607 -0.001131665 -0.001686658 9 6 -0.001403620 -0.001275039 -0.001747567 10 1 -0.000104250 -0.000901924 -0.000886820 11 1 0.000274277 0.000046117 -0.000086554 12 6 -0.000844357 0.004429251 0.002297443 13 1 -0.000728153 -0.000387240 -0.001875301 14 1 -0.000204029 -0.001696003 -0.001621114 15 1 -0.000707698 0.001054724 -0.000773525 16 1 0.001226261 0.000868059 0.001812038 ------------------------------------------------------------------- Cartesian Forces: Max 0.020872450 RMS 0.005273322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015628606 RMS 0.002382809 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.04106 0.00162 0.00898 0.01093 0.01428 Eigenvalues --- 0.01766 0.01923 0.02557 0.02895 0.03489 Eigenvalues --- 0.03618 0.03762 0.03823 0.04109 0.04616 Eigenvalues --- 0.04815 0.05191 0.05400 0.05931 0.06167 Eigenvalues --- 0.06307 0.07057 0.07737 0.08476 0.08882 Eigenvalues --- 0.13796 0.16656 0.18928 0.21686 0.22408 Eigenvalues --- 0.25291 0.28436 0.28767 0.28857 0.29156 Eigenvalues --- 0.29220 0.29401 0.29629 0.29899 0.29924 Eigenvalues --- 0.30144 0.33796 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D3 1 -0.68190 -0.49346 -0.19171 0.15880 -0.14422 D24 D40 R2 A9 R14 1 0.14332 -0.14086 -0.12278 0.10897 0.10567 RFO step: Lambda0=9.137004375D-05 Lambda=-8.78811465D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.05698640 RMS(Int)= 0.00930822 Iteration 2 RMS(Cart)= 0.00865521 RMS(Int)= 0.00191283 Iteration 3 RMS(Cart)= 0.00010470 RMS(Int)= 0.00190981 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00190981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61670 0.00063 0.00000 -0.00414 -0.00345 2.61326 R2 2.62809 0.01563 0.00000 0.08852 0.08909 2.71718 R3 2.05516 0.00075 0.00000 0.00144 0.00144 2.05660 R4 2.05338 0.00078 0.00000 0.00214 0.00214 2.05552 R5 4.26793 -0.00176 0.00000 0.03327 0.03488 4.30281 R6 2.04625 0.00047 0.00000 0.00379 0.00379 2.05004 R7 2.63613 -0.00999 0.00000 -0.06477 -0.06491 2.57122 R8 2.05347 -0.00008 0.00000 0.00159 0.00159 2.05506 R9 4.39834 -0.00223 0.00000 -0.21137 -0.21339 4.18495 R10 2.04876 -0.00023 0.00000 0.00200 0.00200 2.05076 R11 2.05876 0.00050 0.00000 -0.00138 -0.00138 2.05739 R12 2.05424 -0.00053 0.00000 -0.00028 -0.00028 2.05396 R13 2.04916 -0.00024 0.00000 -0.00084 -0.00084 2.04831 R14 2.62560 -0.00137 0.00000 -0.01997 -0.02056 2.60505 R15 2.05369 -0.00013 0.00000 -0.00151 -0.00151 2.05218 R16 2.04916 0.00029 0.00000 -0.00025 -0.00025 2.04891 A1 2.11890 0.00043 0.00000 0.01898 0.01726 2.13615 A2 2.07104 0.00113 0.00000 0.07076 0.06406 2.13510 A3 2.09319 -0.00160 0.00000 -0.09137 -0.09529 1.99791 A4 2.09828 0.00067 0.00000 0.01232 0.01264 2.11092 A5 1.79236 -0.00296 0.00000 -0.04560 -0.04590 1.74646 A6 2.10865 -0.00028 0.00000 -0.02020 -0.02120 2.08745 A7 1.81225 0.00212 0.00000 0.04189 0.04025 1.85249 A8 1.99157 -0.00001 0.00000 0.02104 0.02117 2.01274 A9 1.48150 0.00003 0.00000 -0.02683 -0.02589 1.45560 A10 2.10699 -0.00051 0.00000 -0.00802 -0.00835 2.09864 A11 1.77139 -0.00048 0.00000 0.03325 0.03530 1.80669 A12 2.09486 0.00052 0.00000 0.01152 0.01133 2.10620 A13 1.82174 0.00072 0.00000 -0.01573 -0.01531 1.80643 A14 2.00371 0.00000 0.00000 -0.00881 -0.00868 1.99504 A15 1.47587 -0.00014 0.00000 -0.00542 -0.00774 1.46813 A16 2.12314 0.00020 0.00000 -0.00217 -0.00158 2.12155 A17 2.04854 0.00073 0.00000 -0.00818 -0.01047 2.03808 A18 2.05706 -0.00035 0.00000 0.03364 0.03305 2.09011 A19 1.59882 -0.00024 0.00000 -0.01218 -0.01195 1.58687 A20 1.56432 -0.00103 0.00000 -0.00048 0.00081 1.56513 A21 1.88737 0.00134 0.00000 0.02083 0.01877 1.90614 A22 2.00905 0.00031 0.00000 -0.00475 -0.00486 2.00419 A23 2.11011 -0.00054 0.00000 -0.01154 -0.01125 2.09886 A24 2.09332 0.00018 0.00000 0.01241 0.01237 2.10568 A25 1.89897 0.00223 0.00000 0.02132 0.02293 1.92190 A26 1.62030 -0.00254 0.00000 -0.04410 -0.04394 1.57636 A27 1.63660 -0.00129 0.00000 -0.05009 -0.05132 1.58527 A28 2.09027 0.00080 0.00000 0.01047 0.00987 2.10014 A29 2.06824 0.00010 0.00000 0.02514 0.02502 2.09325 A30 2.00789 -0.00021 0.00000 -0.00111 -0.00329 2.00460 D1 3.04475 -0.00089 0.00000 -0.01164 -0.01360 3.03115 D2 1.04614 -0.00172 0.00000 -0.03712 -0.03650 1.00964 D3 -0.55259 0.00009 0.00000 0.02717 0.02485 -0.52773 D4 -0.08591 0.00310 0.00000 0.16098 0.16458 0.07867 D5 -2.08452 0.00227 0.00000 0.13551 0.14167 -1.94284 D6 2.59994 0.00409 0.00000 0.19980 0.20303 2.80297 D7 0.01527 0.00022 0.00000 -0.04830 -0.05028 -0.03502 D8 -2.77026 -0.00153 0.00000 -0.12850 -0.13053 -2.90079 D9 -3.13740 -0.00381 0.00000 -0.22207 -0.21463 2.93116 D10 0.36026 -0.00556 0.00000 -0.30227 -0.29487 0.06538 D11 -0.92440 0.00105 0.00000 0.05500 0.05382 -0.87058 D12 -3.06793 0.00067 0.00000 0.05690 0.05632 -3.01160 D13 1.20218 0.00123 0.00000 0.06658 0.06467 1.26684 D14 -3.12238 0.00071 0.00000 0.04331 0.04364 -3.07873 D15 1.01729 0.00033 0.00000 0.04520 0.04614 1.06343 D16 -0.99580 0.00089 0.00000 0.05488 0.05449 -0.94131 D17 1.17816 0.00069 0.00000 0.02739 0.02785 1.20601 D18 -0.96536 0.00031 0.00000 0.02928 0.03034 -0.93501 D19 -2.97844 0.00087 0.00000 0.03896 0.03869 -2.93975 D20 -3.01958 0.00025 0.00000 0.01630 0.01583 -3.00376 D21 -0.23571 0.00222 0.00000 0.08868 0.08969 -0.14602 D22 -1.02019 0.00054 0.00000 0.01725 0.01856 -1.00163 D23 1.76368 0.00251 0.00000 0.08963 0.09243 1.85611 D24 0.55641 0.00021 0.00000 0.03252 0.03280 0.58921 D25 -2.94290 0.00218 0.00000 0.10490 0.10666 -2.83624 D26 2.99323 0.00007 0.00000 0.00602 0.00556 2.99880 D27 -1.28091 0.00035 0.00000 0.00118 0.00068 -1.28024 D28 0.84031 0.00041 0.00000 0.01831 0.01813 0.85844 D29 -1.08773 -0.00042 0.00000 0.00561 0.00576 -1.08198 D30 0.92131 -0.00013 0.00000 0.00077 0.00087 0.92218 D31 3.04253 -0.00007 0.00000 0.01790 0.01832 3.06086 D32 0.90622 -0.00044 0.00000 -0.00496 -0.00497 0.90124 D33 2.91526 -0.00015 0.00000 -0.00980 -0.00986 2.90540 D34 -1.24670 -0.00009 0.00000 0.00733 0.00760 -1.23911 D35 0.04015 0.00111 0.00000 -0.02203 -0.02369 0.01646 D36 1.86872 -0.00016 0.00000 -0.05767 -0.05846 1.81026 D37 -1.79773 0.00121 0.00000 0.01365 0.01264 -1.78508 D38 -1.76317 0.00074 0.00000 -0.01559 -0.01606 -1.77923 D39 0.06540 -0.00053 0.00000 -0.05123 -0.05083 0.01457 D40 2.68214 0.00084 0.00000 0.02010 0.02027 2.70241 D41 1.79275 0.00078 0.00000 -0.00372 -0.00463 1.78812 D42 -2.66187 -0.00049 0.00000 -0.03936 -0.03940 -2.70126 D43 -0.04513 0.00088 0.00000 0.03197 0.03171 -0.01342 Item Value Threshold Converged? Maximum Force 0.015629 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.307722 0.001800 NO RMS Displacement 0.062568 0.001200 NO Predicted change in Energy=-6.123989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458259 -0.576399 -0.131007 2 6 0 0.884779 -0.884968 -0.246673 3 6 0 -0.071208 1.831085 0.012882 4 6 0 -0.931045 0.777156 -0.022237 5 1 0 -1.215689 -1.334965 0.056839 6 1 0 -1.964109 0.911885 0.293900 7 1 0 -0.440109 2.832164 0.223576 8 1 0 1.225306 -1.917795 -0.224931 9 6 0 1.227033 1.382245 1.749970 10 1 0 1.882317 2.211633 1.496810 11 1 0 0.410856 1.634237 2.417233 12 6 0 1.680816 0.084100 1.653783 13 1 0 2.699762 -0.118621 1.337597 14 1 0 1.228123 -0.693515 2.258723 15 1 0 0.858379 1.806113 -0.546526 16 1 0 1.555211 -0.185555 -0.734744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382876 0.000000 3 C 2.442640 2.891060 0.000000 4 C 1.437870 2.471892 1.360632 0.000000 5 H 1.088306 2.169467 3.366845 2.132681 0.000000 6 H 2.159425 3.411314 2.122964 1.088721 2.380055 7 H 3.427004 3.974108 1.087492 2.127087 4.241967 8 H 2.154659 1.087733 3.973866 3.457413 2.525380 9 C 3.196023 3.040391 2.214579 2.857298 4.027010 10 H 3.987631 3.691036 2.482563 3.504316 4.924379 11 H 3.483647 3.696944 2.460089 2.913125 4.127138 12 C 2.863105 2.276949 2.968855 3.179809 3.599127 13 H 3.512755 2.528114 3.637925 3.979237 4.295415 14 H 2.927184 2.536049 3.620175 3.468092 3.351413 15 H 2.753644 2.707864 1.085216 2.129712 3.812110 16 H 2.138064 1.084837 2.696483 2.759701 3.102521 6 7 8 9 10 6 H 0.000000 7 H 2.452548 0.000000 8 H 4.295188 5.053403 0.000000 9 C 3.539034 2.685424 3.845842 0.000000 10 H 4.234540 2.720266 4.521972 1.086909 0.000000 11 H 3.266618 2.640322 4.501254 1.083921 1.829143 12 C 3.977434 3.754420 2.782919 1.378532 2.142811 13 H 4.889063 4.450502 2.802238 2.142798 2.474601 14 H 4.077766 4.399458 2.769008 2.137197 3.073819 15 H 3.077727 1.825352 3.755736 2.364205 2.321231 16 H 3.827283 3.742500 1.835593 2.956265 3.291404 11 12 13 14 15 11 H 0.000000 12 C 2.144429 0.000000 13 H 3.078509 1.085966 0.000000 14 H 2.472141 1.084236 1.828851 0.000000 15 H 3.002280 2.912574 3.262700 3.775483 0.000000 16 H 3.815253 2.406980 2.368348 3.053826 2.118429 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 1.364161 -0.603955 -0.292443 2 6 0 0.571150 -1.428050 0.484953 3 6 0 0.300314 1.450288 0.491653 4 6 0 1.239771 0.828367 -0.271207 5 1 0 2.002624 -0.989325 -1.085074 6 1 0 1.734075 1.375496 -1.072223 7 1 0 0.138668 2.521460 0.396258 8 1 0 0.613453 -2.509551 0.376657 9 6 0 -1.605740 0.574514 -0.218513 10 1 0 -2.150162 1.063572 0.585102 11 1 0 -1.524442 1.153321 -1.131342 12 6 0 -1.491894 -0.799056 -0.244921 13 1 0 -1.956453 -1.402798 0.529031 14 1 0 -1.331779 -1.310665 -1.187358 15 1 0 0.003605 1.037384 1.450385 16 1 0 0.203839 -1.071543 1.441435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3163688 3.5427067 2.2805111 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7649250306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998579 -0.009662 0.004220 -0.052247 Ang= -6.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541663504 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010927016 0.020366062 -0.004222728 2 6 -0.006844254 0.003759858 0.001161320 3 6 0.011380568 0.015977413 -0.003140247 4 6 -0.002137438 -0.034546179 -0.000381854 5 1 0.004906812 -0.004958652 0.001231752 6 1 -0.000220297 0.000679669 -0.000895012 7 1 0.000281292 0.000453703 -0.000276770 8 1 -0.000331665 0.000649492 0.000340591 9 6 -0.001394757 0.005996267 0.001124850 10 1 0.000447053 -0.000513278 0.000674917 11 1 0.001231906 -0.000841013 0.001818833 12 6 0.004222718 -0.006260204 0.004242542 13 1 0.000355228 0.000486070 0.000034162 14 1 0.000134251 -0.000067694 -0.000169451 15 1 -0.001424695 0.000592500 -0.001086717 16 1 0.000320295 -0.001774014 -0.000456189 ------------------------------------------------------------------- Cartesian Forces: Max 0.034546179 RMS 0.007052957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019894763 RMS 0.003450436 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.04123 -0.00090 0.00475 0.01089 0.01430 Eigenvalues --- 0.01659 0.01929 0.02464 0.03102 0.03386 Eigenvalues --- 0.03634 0.03780 0.03856 0.04101 0.04594 Eigenvalues --- 0.04801 0.05072 0.05388 0.06027 0.06198 Eigenvalues --- 0.06271 0.07110 0.07897 0.08414 0.08895 Eigenvalues --- 0.13569 0.16621 0.18976 0.21617 0.24888 Eigenvalues --- 0.25843 0.28437 0.28767 0.28856 0.29168 Eigenvalues --- 0.29220 0.29402 0.29663 0.29897 0.29951 Eigenvalues --- 0.30143 0.33883 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D24 1 0.68398 0.48736 0.18444 -0.15765 -0.14756 D3 D40 R2 R14 D25 1 0.14533 0.14176 0.13160 -0.10922 -0.10803 RFO step: Lambda0=9.839216027D-06 Lambda=-9.28148555D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.05864074 RMS(Int)= 0.00565996 Iteration 2 RMS(Cart)= 0.00472960 RMS(Int)= 0.00282121 Iteration 3 RMS(Cart)= 0.00003532 RMS(Int)= 0.00282093 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00282093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61326 -0.00356 0.00000 -0.01483 -0.01495 2.59830 R2 2.71718 -0.01937 0.00000 -0.06918 -0.06987 2.64731 R3 2.05660 0.00025 0.00000 -0.00082 -0.00082 2.05578 R4 2.05552 -0.00071 0.00000 0.00167 0.00167 2.05719 R5 4.30281 0.00304 0.00000 0.08393 0.08188 4.38469 R6 2.05004 -0.00074 0.00000 -0.00137 -0.00137 2.04867 R7 2.57122 0.01989 0.00000 0.06642 0.06596 2.63718 R8 2.05506 0.00027 0.00000 0.00062 0.00062 2.05568 R9 4.18495 0.00499 0.00000 -0.03346 -0.03093 4.15401 R10 2.05076 -0.00067 0.00000 -0.00361 -0.00361 2.04715 R11 2.05739 0.00003 0.00000 -0.00267 -0.00267 2.05472 R12 2.05396 -0.00028 0.00000 -0.00091 -0.00091 2.05305 R13 2.04831 0.00000 0.00000 -0.00011 -0.00011 2.04820 R14 2.60505 0.00505 0.00000 0.01888 0.01956 2.62461 R15 2.05218 0.00023 0.00000 -0.00107 -0.00107 2.05111 R16 2.04891 -0.00010 0.00000 -0.00122 -0.00122 2.04769 A1 2.13615 -0.00045 0.00000 -0.00415 -0.00503 2.13112 A2 2.13510 -0.00693 0.00000 -0.17083 -0.17105 1.96405 A3 1.99791 0.00722 0.00000 0.15199 0.14329 2.14120 A4 2.11092 -0.00200 0.00000 -0.02529 -0.02689 2.08403 A5 1.74646 0.00547 0.00000 0.04504 0.04593 1.79239 A6 2.08745 0.00151 0.00000 0.02985 0.03115 2.11860 A7 1.85249 -0.00292 0.00000 -0.00646 -0.00321 1.84929 A8 2.01274 -0.00021 0.00000 -0.00921 -0.00894 2.00379 A9 1.45560 -0.00068 0.00000 -0.02469 -0.02900 1.42661 A10 2.09864 0.00097 0.00000 -0.01502 -0.01526 2.08338 A11 1.80669 -0.00034 0.00000 0.01701 0.01370 1.82040 A12 2.10620 -0.00102 0.00000 -0.00298 -0.00259 2.10361 A13 1.80643 -0.00039 0.00000 -0.00206 -0.00157 1.80486 A14 1.99504 -0.00038 0.00000 0.00176 0.00128 1.99631 A15 1.46813 0.00160 0.00000 0.02485 0.02707 1.49520 A16 2.12155 0.00006 0.00000 -0.00229 -0.00175 2.11981 A17 2.03808 0.00065 0.00000 0.06321 0.06317 2.10125 A18 2.09011 -0.00051 0.00000 -0.04883 -0.05076 2.03935 A19 1.58687 0.00014 0.00000 -0.00562 -0.00535 1.58152 A20 1.56513 0.00311 0.00000 0.01579 0.01502 1.58015 A21 1.90614 -0.00207 0.00000 0.02795 0.02896 1.93511 A22 2.00419 0.00033 0.00000 0.00409 0.00397 2.00816 A23 2.09886 0.00067 0.00000 -0.00990 -0.01093 2.08794 A24 2.10568 -0.00139 0.00000 -0.00967 -0.00952 2.09617 A25 1.92190 -0.00279 0.00000 -0.05026 -0.05313 1.86877 A26 1.57636 0.00228 0.00000 -0.00514 -0.00430 1.57206 A27 1.58527 0.00015 0.00000 -0.01799 -0.01562 1.56965 A28 2.10014 -0.00063 0.00000 0.00363 0.00138 2.10152 A29 2.09325 0.00089 0.00000 0.02653 0.02658 2.11983 A30 2.00460 -0.00003 0.00000 0.00228 0.00147 2.00606 D1 3.03115 0.00056 0.00000 0.00999 0.01347 3.04462 D2 1.00964 0.00111 0.00000 -0.00339 -0.00308 1.00655 D3 -0.52773 -0.00141 0.00000 -0.00479 -0.00141 -0.52914 D4 0.07867 0.00094 0.00000 0.14785 0.14058 0.21925 D5 -1.94284 0.00150 0.00000 0.13446 0.12403 -1.81881 D6 2.80297 -0.00102 0.00000 0.13307 0.12571 2.92868 D7 -0.03502 0.00120 0.00000 -0.02603 -0.02332 -0.05834 D8 -2.90079 0.00046 0.00000 -0.06741 -0.06420 -2.96499 D9 2.93116 -0.00051 0.00000 -0.18511 -0.19618 2.73498 D10 0.06538 -0.00125 0.00000 -0.22650 -0.23706 -0.17167 D11 -0.87058 -0.00122 0.00000 0.06438 0.06244 -0.80814 D12 -3.01160 -0.00085 0.00000 0.07482 0.07421 -2.93739 D13 1.26684 -0.00087 0.00000 0.07286 0.07288 1.33973 D14 -3.07873 -0.00037 0.00000 0.07359 0.07135 -3.00738 D15 1.06343 -0.00001 0.00000 0.08402 0.08312 1.14654 D16 -0.94131 -0.00002 0.00000 0.08207 0.08179 -0.85952 D17 1.20601 0.00004 0.00000 0.08976 0.08806 1.29407 D18 -0.93501 0.00040 0.00000 0.10019 0.09982 -0.83519 D19 -2.93975 0.00039 0.00000 0.09824 0.09850 -2.84125 D20 -3.00376 -0.00093 0.00000 0.01322 0.01513 -2.98862 D21 -0.14602 0.00001 0.00000 0.07333 0.07200 -0.07402 D22 -1.00163 -0.00117 0.00000 0.01538 0.01516 -0.98647 D23 1.85611 -0.00023 0.00000 0.07549 0.07203 1.92813 D24 0.58921 0.00027 0.00000 0.05437 0.05500 0.64420 D25 -2.83624 0.00122 0.00000 0.11447 0.11186 -2.72438 D26 2.99880 -0.00098 0.00000 0.03796 0.03939 3.03819 D27 -1.28024 -0.00060 0.00000 0.04228 0.04355 -1.23669 D28 0.85844 -0.00127 0.00000 0.04432 0.04652 0.90496 D29 -1.08198 -0.00023 0.00000 0.02803 0.02783 -1.05414 D30 0.92218 0.00015 0.00000 0.03235 0.03199 0.95417 D31 3.06086 -0.00052 0.00000 0.03439 0.03496 3.09582 D32 0.90124 -0.00027 0.00000 0.03525 0.03515 0.93639 D33 2.90540 0.00011 0.00000 0.03957 0.03931 2.94470 D34 -1.23911 -0.00056 0.00000 0.04161 0.04227 -1.19683 D35 0.01646 -0.00214 0.00000 -0.07667 -0.07579 -0.05933 D36 1.81026 -0.00148 0.00000 -0.11565 -0.11600 1.69426 D37 -1.78508 -0.00090 0.00000 -0.03349 -0.03263 -1.81771 D38 -1.77923 -0.00125 0.00000 -0.08371 -0.08307 -1.86230 D39 0.01457 -0.00059 0.00000 -0.12269 -0.12328 -0.10870 D40 2.70241 -0.00001 0.00000 -0.04052 -0.03990 2.66251 D41 1.78812 -0.00029 0.00000 -0.04256 -0.04188 1.74624 D42 -2.70126 0.00037 0.00000 -0.08154 -0.08208 -2.78335 D43 -0.01342 0.00095 0.00000 0.00063 0.00129 -0.01213 Item Value Threshold Converged? Maximum Force 0.019895 0.000450 NO RMS Force 0.003450 0.000300 NO Maximum Displacement 0.214883 0.001800 NO RMS Displacement 0.058750 0.001200 NO Predicted change in Energy=-6.029898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501402 -0.554301 -0.149886 2 6 0 0.832758 -0.873278 -0.243678 3 6 0 -0.046845 1.836629 0.015252 4 6 0 -0.945239 0.771144 -0.056499 5 1 0 -1.112000 -1.401165 0.155823 6 1 0 -1.984080 0.988010 0.180189 7 1 0 -0.419985 2.835514 0.230533 8 1 0 1.135129 -1.918846 -0.222476 9 6 0 1.206567 1.373432 1.760683 10 1 0 1.845428 2.224645 1.542474 11 1 0 0.375875 1.581304 2.425138 12 6 0 1.722574 0.087016 1.671985 13 1 0 2.725272 -0.077619 1.290432 14 1 0 1.320137 -0.725818 2.264872 15 1 0 0.876865 1.816591 -0.550351 16 1 0 1.541111 -0.204457 -0.719296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374964 0.000000 3 C 2.439352 2.860829 0.000000 4 C 1.400898 2.429080 1.395535 0.000000 5 H 1.087872 2.054349 3.411396 2.189021 0.000000 6 H 2.164719 3.402739 2.121376 1.087310 2.543477 7 H 3.412066 3.943270 1.087819 2.149396 4.293473 8 H 2.132014 1.088618 3.944257 3.404632 2.336813 9 C 3.206803 3.033958 2.198210 2.880134 3.955972 10 H 4.011762 3.716580 2.462450 3.529476 4.880131 11 H 3.458492 3.654626 2.459966 2.925785 4.032205 12 C 2.945602 2.320280 2.989440 3.251601 3.542349 13 H 3.565553 2.562846 3.602092 4.000909 4.214709 14 H 3.029601 2.559708 3.673631 3.572336 3.289297 15 H 2.771484 2.707654 1.083304 2.157988 3.848145 16 H 2.149064 1.084112 2.688345 2.751914 3.039233 6 7 8 9 10 6 H 0.000000 7 H 2.421197 0.000000 8 H 4.282688 5.022702 0.000000 9 C 3.581444 2.669216 3.844101 0.000000 10 H 4.248555 2.688205 4.559395 1.086427 0.000000 11 H 3.310767 2.650042 4.453916 1.083863 1.831003 12 C 4.095916 3.771284 2.820913 1.388883 2.145070 13 H 4.954413 4.416149 2.864884 2.152476 2.477513 14 H 4.266258 4.455294 2.764858 2.161933 3.082698 15 H 3.066797 1.824775 3.758682 2.376125 2.341909 16 H 3.828579 3.740253 1.830513 2.958370 3.332979 11 12 13 14 15 11 H 0.000000 12 C 2.147960 0.000000 13 H 3.091804 1.085399 0.000000 14 H 2.498024 1.083592 1.828688 0.000000 15 H 3.026530 2.940311 3.223837 3.819138 0.000000 16 H 3.799234 2.415804 2.336094 3.037418 2.134104 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 1.373565 -0.623880 -0.292317 2 6 0 0.551485 -1.414727 0.475322 3 6 0 0.325591 1.437153 0.485070 4 6 0 1.294261 0.774595 -0.270053 5 1 0 1.835901 -1.173087 -1.109681 6 1 0 1.837417 1.368087 -1.001484 7 1 0 0.200757 2.511456 0.368277 8 1 0 0.587657 -2.496310 0.357173 9 6 0 -1.581593 0.620315 -0.241257 10 1 0 -2.121629 1.166897 0.526814 11 1 0 -1.461099 1.147132 -1.180781 12 6 0 -1.567467 -0.768238 -0.214458 13 1 0 -2.004929 -1.306086 0.620669 14 1 0 -1.448608 -1.350141 -1.120787 15 1 0 0.026234 1.054839 1.453456 16 1 0 0.173244 -1.074093 1.432505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753346 3.4636218 2.2557482 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3134449297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.005520 -0.001286 0.014873 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540866646 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004674959 -0.007219357 0.006218533 2 6 0.011232279 0.001235572 -0.002562580 3 6 -0.002991109 -0.005762233 -0.003504333 4 6 0.001111507 0.010318315 0.002277907 5 1 -0.012039378 0.005083378 -0.004681824 6 1 -0.001304999 -0.003844481 0.002844084 7 1 -0.000222183 0.000006785 -0.001496873 8 1 0.001180213 0.001496253 0.001751718 9 6 -0.001007302 -0.001564557 0.000277660 10 1 0.000009600 -0.000087559 0.000240309 11 1 0.001815087 -0.000431614 0.002741079 12 6 -0.002374343 0.000001883 -0.003165422 13 1 0.001214787 0.000956164 0.001399991 14 1 -0.001191442 0.000857280 0.000567023 15 1 0.000390285 0.000175956 -0.000524062 16 1 -0.000497962 -0.001221783 -0.002383209 ------------------------------------------------------------------- Cartesian Forces: Max 0.012039378 RMS 0.003778928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012837591 RMS 0.002523031 Search for a saddle point. Step number 11 out of a maximum of 99 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 --- -0.04128 -0.00443 0.00797 0.01246 0.01441 Eigenvalues --- 0.01709 0.01957 0.02480 0.03343 0.03474 Eigenvalues --- 0.03664 0.03787 0.04083 0.04491 0.04591 Eigenvalues --- 0.04954 0.05097 0.05775 0.06210 0.06264 Eigenvalues --- 0.06439 0.07119 0.08210 0.08487 0.08942 Eigenvalues --- 0.13516 0.16742 0.18932 0.21853 0.25020 Eigenvalues --- 0.27552 0.28440 0.28769 0.28857 0.29176 Eigenvalues --- 0.29220 0.29403 0.29715 0.29897 0.30025 Eigenvalues --- 0.30219 0.33906 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D3 1 0.68569 0.48705 0.18441 -0.15751 0.14471 D24 D40 R2 R14 A9 1 -0.14471 0.14052 0.13049 -0.10784 -0.10782 RFO step: Lambda0=6.918700289D-07 Lambda=-6.53847995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.07811396 RMS(Int)= 0.00500143 Iteration 2 RMS(Cart)= 0.00507780 RMS(Int)= 0.00057684 Iteration 3 RMS(Cart)= 0.00001245 RMS(Int)= 0.00057676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59830 0.00941 0.00000 0.02126 0.02134 2.61965 R2 2.64731 0.00169 0.00000 -0.01089 -0.01062 2.63669 R3 2.05578 0.00148 0.00000 0.00660 0.00660 2.06238 R4 2.05719 -0.00108 0.00000 -0.00222 -0.00222 2.05497 R5 4.38469 -0.00083 0.00000 0.06197 0.06209 4.44678 R6 2.04867 -0.00004 0.00000 -0.00080 -0.00080 2.04788 R7 2.63718 -0.00589 0.00000 -0.00613 -0.00595 2.63123 R8 2.05568 -0.00021 0.00000 -0.00109 -0.00109 2.05459 R9 4.15401 0.00190 0.00000 0.02958 0.02928 4.18329 R10 2.04715 0.00060 0.00000 -0.00142 -0.00142 2.04573 R11 2.05472 0.00110 0.00000 0.00314 0.00314 2.05786 R12 2.05305 -0.00011 0.00000 -0.00039 -0.00039 2.05266 R13 2.04820 0.00020 0.00000 -0.00040 -0.00040 2.04780 R14 2.62461 -0.00191 0.00000 -0.00736 -0.00760 2.61701 R15 2.05111 0.00048 0.00000 0.00035 0.00035 2.05146 R16 2.04769 0.00011 0.00000 -0.00147 -0.00147 2.04622 A1 2.13112 -0.00105 0.00000 0.00690 0.00670 2.13782 A2 1.96405 0.01284 0.00000 0.17870 0.17902 2.14307 A3 2.14120 -0.01117 0.00000 -0.18500 -0.18484 1.95636 A4 2.08403 0.00174 0.00000 0.00158 0.00142 2.08545 A5 1.79239 -0.00300 0.00000 -0.00861 -0.00998 1.78241 A6 2.11860 -0.00065 0.00000 0.02655 0.02651 2.14511 A7 1.84929 -0.00029 0.00000 -0.03133 -0.03089 1.81839 A8 2.00379 -0.00079 0.00000 -0.02508 -0.02484 1.97895 A9 1.42661 0.00252 0.00000 0.03621 0.03645 1.46305 A10 2.08338 -0.00071 0.00000 0.00059 0.00076 2.08414 A11 1.82040 -0.00074 0.00000 -0.01486 -0.01571 1.80468 A12 2.10361 0.00063 0.00000 -0.01468 -0.01464 2.08897 A13 1.80486 0.00079 0.00000 0.01677 0.01758 1.82245 A14 1.99631 -0.00023 0.00000 0.00875 0.00856 2.00488 A15 1.49520 0.00081 0.00000 0.01042 0.01008 1.50527 A16 2.11981 0.00169 0.00000 0.01137 0.01076 2.13057 A17 2.10125 -0.00486 0.00000 -0.06618 -0.06663 2.03461 A18 2.03935 0.00326 0.00000 0.06345 0.06359 2.10293 A19 1.58152 0.00072 0.00000 0.01480 0.01586 1.59738 A20 1.58015 0.00128 0.00000 0.02900 0.02993 1.61008 A21 1.93511 -0.00042 0.00000 -0.01289 -0.01526 1.91984 A22 2.00816 0.00015 0.00000 -0.00373 -0.00432 2.00383 A23 2.08794 -0.00044 0.00000 0.00071 0.00085 2.08879 A24 2.09617 -0.00037 0.00000 -0.01024 -0.01000 2.08617 A25 1.86877 0.00204 0.00000 0.01182 0.00984 1.87861 A26 1.57206 -0.00065 0.00000 -0.00684 -0.00607 1.56600 A27 1.56965 0.00013 0.00000 -0.01410 -0.01317 1.55648 A28 2.10152 -0.00022 0.00000 -0.00477 -0.00462 2.09690 A29 2.11983 -0.00113 0.00000 -0.00742 -0.00730 2.11253 A30 2.00606 0.00082 0.00000 0.01599 0.01584 2.02191 D1 3.04462 -0.00172 0.00000 -0.05061 -0.05079 2.99383 D2 1.00655 -0.00005 0.00000 -0.00534 -0.00538 1.00118 D3 -0.52914 -0.00111 0.00000 -0.04862 -0.04848 -0.57762 D4 0.21925 -0.00184 0.00000 -0.02019 -0.02048 0.19877 D5 -1.81881 -0.00017 0.00000 0.02508 0.02494 -1.79387 D6 2.92868 -0.00122 0.00000 -0.01820 -0.01817 2.91051 D7 -0.05834 0.00009 0.00000 -0.03198 -0.03209 -0.09043 D8 -2.96499 -0.00078 0.00000 -0.08412 -0.08205 -3.04705 D9 2.73498 0.00475 0.00000 0.00427 0.00293 2.73791 D10 -0.17167 0.00388 0.00000 -0.04786 -0.04703 -0.21870 D11 -0.80814 0.00045 0.00000 0.09939 0.09953 -0.70860 D12 -2.93739 0.00052 0.00000 0.10466 0.10479 -2.83260 D13 1.33973 -0.00030 0.00000 0.08867 0.08882 1.42854 D14 -3.00738 0.00014 0.00000 0.11727 0.11708 -2.89030 D15 1.14654 0.00021 0.00000 0.12254 0.12234 1.26888 D16 -0.85952 -0.00061 0.00000 0.10655 0.10636 -0.75316 D17 1.29407 0.00033 0.00000 0.13330 0.13341 1.42748 D18 -0.83519 0.00040 0.00000 0.13857 0.13867 -0.69652 D19 -2.84125 -0.00042 0.00000 0.12259 0.12269 -2.71856 D20 -2.98862 -0.00076 0.00000 -0.01581 -0.01595 -3.00458 D21 -0.07402 -0.00096 0.00000 0.01812 0.01897 -0.05505 D22 -0.98647 -0.00067 0.00000 -0.00518 -0.00486 -0.99132 D23 1.92813 -0.00087 0.00000 0.02875 0.03007 1.95820 D24 0.64420 0.00003 0.00000 -0.00598 -0.00634 0.63786 D25 -2.72438 -0.00017 0.00000 0.02795 0.02858 -2.69580 D26 3.03819 0.00083 0.00000 0.09614 0.09600 3.13419 D27 -1.23669 0.00102 0.00000 0.09311 0.09320 -1.14349 D28 0.90496 0.00109 0.00000 0.09186 0.09183 0.99679 D29 -1.05414 0.00006 0.00000 0.09786 0.09775 -0.95639 D30 0.95417 0.00025 0.00000 0.09483 0.09495 1.04911 D31 3.09582 0.00032 0.00000 0.09358 0.09358 -3.09379 D32 0.93639 0.00003 0.00000 0.10962 0.10961 1.04600 D33 2.94470 0.00021 0.00000 0.10659 0.10680 3.05150 D34 -1.19683 0.00029 0.00000 0.10534 0.10543 -1.09140 D35 -0.05933 0.00075 0.00000 -0.10439 -0.10424 -0.16358 D36 1.69426 0.00119 0.00000 -0.10711 -0.10729 1.58698 D37 -1.81771 -0.00032 0.00000 -0.09166 -0.09134 -1.90905 D38 -1.86230 0.00036 0.00000 -0.11479 -0.11441 -1.97671 D39 -0.10870 0.00079 0.00000 -0.11751 -0.11745 -0.22615 D40 2.66251 -0.00072 0.00000 -0.10205 -0.10150 2.56101 D41 1.74624 0.00190 0.00000 -0.08180 -0.08202 1.66422 D42 -2.78335 0.00234 0.00000 -0.08452 -0.08506 -2.86841 D43 -0.01213 0.00083 0.00000 -0.06906 -0.06912 -0.08125 Item Value Threshold Converged? Maximum Force 0.012838 0.000450 NO RMS Force 0.002523 0.000300 NO Maximum Displacement 0.292218 0.001800 NO RMS Displacement 0.078048 0.001200 NO Predicted change in Energy=-4.430387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501220 -0.550424 -0.141494 2 6 0 0.835999 -0.898779 -0.251976 3 6 0 -0.027934 1.837585 0.007299 4 6 0 -0.926345 0.776428 -0.067147 5 1 0 -1.266636 -1.246713 0.205493 6 1 0 -1.988662 0.938470 0.109167 7 1 0 -0.401692 2.841619 0.192532 8 1 0 1.125744 -1.943491 -0.167357 9 6 0 1.182103 1.360649 1.798616 10 1 0 1.781877 2.256760 1.667734 11 1 0 0.329751 1.476202 2.457740 12 6 0 1.770034 0.115023 1.655125 13 1 0 2.757293 0.025906 1.212545 14 1 0 1.439909 -0.729677 2.246723 15 1 0 0.901929 1.792634 -0.545200 16 1 0 1.560015 -0.293393 -0.784606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386258 0.000000 3 C 2.439000 2.881196 0.000000 4 C 1.395276 2.438511 1.392386 0.000000 5 H 1.091366 2.179773 3.329648 2.069597 0.000000 6 H 2.119463 3.388897 2.159453 1.088973 2.303395 7 H 3.409903 3.964851 1.087241 2.146558 4.178847 8 H 2.142036 1.087445 3.957021 3.408676 2.519523 9 C 3.201531 3.070786 2.213702 2.875402 3.915699 10 H 4.045506 3.812794 2.491620 3.540574 4.868871 11 H 3.399079 3.638595 2.502638 2.905600 3.877542 12 C 2.971406 2.353136 2.985840 3.267130 3.630030 13 H 3.575400 2.586742 3.534443 3.971156 4.338861 14 H 3.082806 2.576198 3.709503 3.636138 3.429187 15 H 2.760747 2.708142 1.082553 2.145646 3.808391 16 H 2.174476 1.083691 2.773041 2.800223 3.143099 6 7 8 9 10 6 H 0.000000 7 H 2.479395 0.000000 8 H 4.252258 5.035858 0.000000 9 C 3.617489 2.698367 3.845201 0.000000 10 H 4.287655 2.699307 4.630354 1.086220 0.000000 11 H 3.343649 2.744183 4.383952 1.083651 1.828127 12 C 4.146788 3.780199 2.823832 1.384860 2.141807 13 H 4.957248 4.352913 2.905961 2.146215 2.476962 14 H 4.371151 4.512799 2.720261 2.153306 3.061206 15 H 3.084365 1.828673 3.761847 2.399704 2.426272 16 H 3.861272 3.825100 1.814501 3.090583 3.544922 11 12 13 14 15 11 H 0.000000 12 C 2.138086 0.000000 13 H 3.089794 1.085587 0.000000 14 H 2.478483 1.082815 1.837370 0.000000 15 H 3.073298 2.899899 3.106988 3.800830 0.000000 16 H 3.893304 2.482579 2.350328 3.064918 2.200432 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 1.367220 -0.623901 -0.310925 2 6 0 0.556481 -1.446830 0.455367 3 6 0 0.333301 1.425100 0.514500 4 6 0 1.296518 0.768097 -0.246616 5 1 0 1.872241 -0.967881 -1.215200 6 1 0 1.912275 1.320409 -0.954894 7 1 0 0.234613 2.504879 0.434307 8 1 0 0.552717 -2.518208 0.269164 9 6 0 -1.575651 0.636446 -0.281995 10 1 0 -2.149420 1.239053 0.416238 11 1 0 -1.410721 1.095197 -1.249799 12 6 0 -1.598689 -0.744168 -0.176105 13 1 0 -2.007116 -1.216048 0.712159 14 1 0 -1.529189 -1.372779 -1.055028 15 1 0 0.026086 1.009215 1.465593 16 1 0 0.223438 -1.182308 1.452110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599882 3.4150751 2.2405402 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6581801529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005505 -0.000492 0.003980 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539983060 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003984654 -0.000564345 0.004035393 2 6 -0.004910918 -0.007865749 0.004899017 3 6 -0.005729844 -0.003138640 -0.002419065 4 6 0.001731096 0.013648588 -0.003308515 5 1 0.006709771 -0.009181630 -0.006668995 6 1 0.001450067 0.003465496 0.005346882 7 1 0.000473318 0.000820677 -0.001063745 8 1 0.000142751 -0.000274230 0.001110338 9 6 -0.001232976 0.000469767 0.000755485 10 1 -0.001031819 0.000590353 -0.002885771 11 1 0.001209843 0.000107575 0.002975699 12 6 -0.001711654 -0.001249745 -0.004707578 13 1 0.001926794 0.000330532 0.003187707 14 1 -0.001252638 -0.000943333 -0.001101794 15 1 0.001624251 0.000739499 0.000717795 16 1 -0.003382695 0.003045183 -0.000872852 ------------------------------------------------------------------- Cartesian Forces: Max 0.013648588 RMS 0.003826869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014300534 RMS 0.002833116 Search for a saddle point. Step number 12 out of a maximum of 99 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 --- -0.04131 -0.00904 0.00981 0.01263 0.01483 Eigenvalues --- 0.01701 0.01928 0.02658 0.03356 0.03476 Eigenvalues --- 0.03682 0.03817 0.04116 0.04525 0.04631 Eigenvalues --- 0.05112 0.05235 0.05915 0.06257 0.06282 Eigenvalues --- 0.07098 0.07346 0.08458 0.08923 0.09419 Eigenvalues --- 0.13468 0.16928 0.18932 0.22899 0.25016 Eigenvalues --- 0.27519 0.28441 0.28769 0.28857 0.29174 Eigenvalues --- 0.29221 0.29404 0.29714 0.29897 0.30026 Eigenvalues --- 0.30232 0.34096 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D24 1 0.68450 0.49013 0.18733 -0.16122 -0.14413 D3 D40 R2 R14 A9 1 0.14358 0.13623 0.13075 -0.10790 -0.10541 RFO step: Lambda0=1.312834171D-05 Lambda=-1.05622746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.08446239 RMS(Int)= 0.00478500 Iteration 2 RMS(Cart)= 0.00476717 RMS(Int)= 0.00241639 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00241637 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00241637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61965 -0.00754 0.00000 -0.00598 -0.00577 2.61388 R2 2.63669 0.01430 0.00000 0.08386 0.08473 2.72142 R3 2.06238 -0.00097 0.00000 -0.00468 -0.00468 2.05770 R4 2.05497 0.00039 0.00000 -0.00269 -0.00269 2.05228 R5 4.44678 -0.00228 0.00000 -0.04480 -0.04257 4.40421 R6 2.04788 -0.00013 0.00000 0.00192 0.00192 2.04979 R7 2.63123 -0.00539 0.00000 -0.07061 -0.07014 2.56109 R8 2.05459 0.00041 0.00000 -0.00053 -0.00053 2.05406 R9 4.18329 0.00021 0.00000 0.04115 0.03815 4.22144 R10 2.04573 0.00100 0.00000 0.00422 0.00422 2.04995 R11 2.05786 -0.00003 0.00000 -0.00171 -0.00171 2.05615 R12 2.05266 0.00026 0.00000 0.00089 0.00089 2.05355 R13 2.04780 0.00087 0.00000 0.00136 0.00136 2.04917 R14 2.61701 0.00189 0.00000 -0.00491 -0.00539 2.61161 R15 2.05146 0.00042 0.00000 0.00179 0.00179 2.05325 R16 2.04622 0.00052 0.00000 0.00078 0.00078 2.04700 A1 2.13782 0.00006 0.00000 -0.00320 -0.00478 2.13304 A2 2.14307 -0.01134 0.00000 -0.14386 -0.14808 1.99499 A3 1.95636 0.01153 0.00000 0.18041 0.18047 2.13683 A4 2.08545 0.00074 0.00000 -0.00172 -0.00094 2.08451 A5 1.78241 -0.00077 0.00000 0.00508 0.00286 1.78527 A6 2.14511 -0.00235 0.00000 -0.02764 -0.02788 2.11723 A7 1.81839 0.00093 0.00000 0.00286 0.00187 1.82026 A8 1.97895 0.00163 0.00000 0.03019 0.02992 2.00886 A9 1.46305 -0.00036 0.00000 -0.01094 -0.00827 1.45478 A10 2.08414 0.00061 0.00000 0.01859 0.01752 2.10165 A11 1.80468 -0.00265 0.00000 -0.05993 -0.05950 1.74519 A12 2.08897 0.00083 0.00000 0.01884 0.01821 2.10717 A13 1.82245 0.00076 0.00000 0.00497 0.00770 1.83015 A14 2.00488 -0.00085 0.00000 -0.01033 -0.01056 1.99432 A15 1.50527 0.00078 0.00000 0.00064 -0.00148 1.50379 A16 2.13057 0.00064 0.00000 -0.01247 -0.01212 2.11845 A17 2.03461 0.00370 0.00000 0.04933 0.04744 2.08205 A18 2.10293 -0.00454 0.00000 -0.04514 -0.04474 2.05820 A19 1.59738 -0.00198 0.00000 -0.02985 -0.02702 1.57036 A20 1.61008 0.00127 0.00000 0.02500 0.02770 1.63778 A21 1.91984 0.00087 0.00000 0.00648 -0.00031 1.91953 A22 2.00383 0.00006 0.00000 0.00055 0.00037 2.00420 A23 2.08879 0.00048 0.00000 0.00294 0.00319 2.09198 A24 2.08617 -0.00064 0.00000 -0.00442 -0.00374 2.08243 A25 1.87861 0.00089 0.00000 -0.01960 -0.02117 1.85744 A26 1.56600 0.00125 0.00000 0.04409 0.04475 1.61075 A27 1.55648 -0.00126 0.00000 -0.01555 -0.01451 1.54197 A28 2.09690 -0.00101 0.00000 -0.01767 -0.01713 2.07977 A29 2.11253 0.00081 0.00000 0.01958 0.01914 2.13167 A30 2.02191 -0.00011 0.00000 -0.00466 -0.00463 2.01728 D1 2.99383 0.00031 0.00000 0.01808 0.01392 3.00775 D2 1.00118 -0.00067 0.00000 0.01172 0.00999 1.01117 D3 -0.57762 0.00079 0.00000 0.02775 0.02417 -0.55345 D4 0.19877 -0.00280 0.00000 -0.13797 -0.13257 0.06621 D5 -1.79387 -0.00377 0.00000 -0.14434 -0.13649 -1.93036 D6 2.91051 -0.00232 0.00000 -0.12830 -0.12231 2.78820 D7 -0.09043 0.00139 0.00000 0.00034 -0.00186 -0.09229 D8 -3.04705 0.00305 0.00000 0.05513 0.05401 -2.99304 D9 2.73791 0.00030 0.00000 0.08659 0.09513 2.83305 D10 -0.21870 0.00196 0.00000 0.14137 0.15100 -0.06771 D11 -0.70860 0.00022 0.00000 0.11095 0.11091 -0.59769 D12 -2.83260 0.00066 0.00000 0.11719 0.11703 -2.71558 D13 1.42854 0.00078 0.00000 0.12247 0.12249 1.55103 D14 -2.89030 -0.00067 0.00000 0.10930 0.10982 -2.78048 D15 1.26888 -0.00023 0.00000 0.11554 0.11594 1.38482 D16 -0.75316 -0.00011 0.00000 0.12081 0.12140 -0.63176 D17 1.42748 -0.00226 0.00000 0.08069 0.08086 1.50834 D18 -0.69652 -0.00181 0.00000 0.08693 0.08698 -0.60954 D19 -2.71856 -0.00169 0.00000 0.09220 0.09244 -2.62612 D20 -3.00458 0.00000 0.00000 -0.00061 0.00016 -3.00442 D21 -0.05505 -0.00085 0.00000 -0.04758 -0.04545 -0.10050 D22 -0.99132 -0.00067 0.00000 -0.02862 -0.02489 -1.01621 D23 1.95820 -0.00152 0.00000 -0.07559 -0.07049 1.88771 D24 0.63786 -0.00107 0.00000 -0.05779 -0.05762 0.58024 D25 -2.69580 -0.00192 0.00000 -0.10476 -0.10322 -2.79902 D26 3.13419 0.00038 0.00000 0.15353 0.15342 -2.99558 D27 -1.14349 0.00039 0.00000 0.15360 0.15312 -0.99037 D28 0.99679 0.00051 0.00000 0.16198 0.16185 1.15864 D29 -0.95639 0.00015 0.00000 0.14785 0.14863 -0.80776 D30 1.04911 0.00016 0.00000 0.14793 0.14833 1.19744 D31 -3.09379 0.00028 0.00000 0.15631 0.15706 -2.93673 D32 1.04600 -0.00050 0.00000 0.13757 0.13767 1.18367 D33 3.05150 -0.00049 0.00000 0.13765 0.13738 -3.09430 D34 -1.09140 -0.00037 0.00000 0.14602 0.14611 -0.94530 D35 -0.16358 -0.00115 0.00000 -0.14433 -0.14442 -0.30799 D36 1.58698 0.00054 0.00000 -0.11023 -0.11038 1.47660 D37 -1.90905 -0.00053 0.00000 -0.12032 -0.11998 -2.02903 D38 -1.97671 0.00051 0.00000 -0.11258 -0.11184 -2.08854 D39 -0.22615 0.00220 0.00000 -0.07848 -0.07780 -0.30395 D40 2.56101 0.00113 0.00000 -0.08857 -0.08740 2.47361 D41 1.66422 0.00071 0.00000 -0.11064 -0.11154 1.55269 D42 -2.86841 0.00240 0.00000 -0.07654 -0.07750 -2.94591 D43 -0.08125 0.00133 0.00000 -0.08663 -0.08710 -0.16835 Item Value Threshold Converged? Maximum Force 0.014301 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.293089 0.001800 NO RMS Displacement 0.084818 0.001200 NO Predicted change in Energy=-7.492082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516881 -0.535793 -0.088639 2 6 0 0.807892 -0.913872 -0.212278 3 6 0 -0.009018 1.848187 -0.045104 4 6 0 -0.921311 0.846049 -0.058997 5 1 0 -1.191526 -1.347569 0.178855 6 1 0 -1.953830 1.093566 0.178756 7 1 0 -0.324435 2.877452 0.105269 8 1 0 1.076460 -1.960612 -0.104342 9 6 0 1.120379 1.318535 1.808051 10 1 0 1.660366 2.259612 1.747358 11 1 0 0.238618 1.339311 2.438867 12 6 0 1.794027 0.125667 1.625829 13 1 0 2.771016 0.136613 1.150515 14 1 0 1.567136 -0.759003 2.208290 15 1 0 0.937593 1.743337 -0.564428 16 1 0 1.515678 -0.312681 -0.772806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383204 0.000000 3 C 2.437864 2.885180 0.000000 4 C 1.440115 2.472036 1.355268 0.000000 5 H 1.088889 2.082967 3.414871 2.222960 0.000000 6 H 2.188866 3.436543 2.098061 1.088066 2.557391 7 H 3.424161 3.969527 1.086962 2.123639 4.313707 8 H 2.137544 1.086022 3.960900 3.445358 2.366386 9 C 3.117145 3.027048 2.233887 2.806708 3.886811 10 H 3.990687 3.825949 2.483754 3.453423 4.858523 11 H 3.236523 3.525546 2.547624 2.797868 3.791081 12 C 2.952495 2.330609 3.001676 3.275766 3.630108 13 H 3.577416 2.610475 3.476720 3.949620 4.341505 14 H 3.109475 2.541571 3.789391 3.729497 3.474944 15 H 2.745233 2.683578 1.084787 2.125114 3.826136 16 H 2.156191 1.084705 2.742919 2.791253 3.050509 6 7 8 9 10 6 H 0.000000 7 H 2.417143 0.000000 8 H 4.311706 5.041162 0.000000 9 C 3.486542 2.723450 3.796312 0.000000 10 H 4.108843 2.649079 4.645431 1.086690 0.000000 11 H 3.158373 2.851067 4.249634 1.084372 1.829346 12 C 4.132466 3.791082 2.803740 1.382006 2.141578 13 H 4.917748 4.264570 2.973977 2.133986 2.469188 14 H 4.466343 4.607010 2.651961 2.162394 3.055027 15 H 3.055299 1.824124 3.734997 2.417132 2.476549 16 H 3.862705 3.786025 1.831784 3.078629 3.604005 11 12 13 14 15 11 H 0.000000 12 C 2.133837 0.000000 13 H 3.085348 1.086532 0.000000 14 H 2.494203 1.083228 1.835850 0.000000 15 H 3.109917 2.854393 2.980609 3.787611 0.000000 16 H 3.830771 2.454196 2.340278 3.014761 2.145883 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 1.269995 -0.748646 -0.340640 2 6 0 0.404844 -1.495556 0.438394 3 6 0 0.493052 1.386368 0.543246 4 6 0 1.345251 0.686277 -0.244397 5 1 0 1.734312 -1.304538 -1.153705 6 1 0 1.936814 1.238329 -0.971844 7 1 0 0.478205 2.472674 0.508504 8 1 0 0.293456 -2.558128 0.243517 9 6 0 -1.458798 0.758096 -0.343213 10 1 0 -1.972669 1.497019 0.265740 11 1 0 -1.196564 1.092811 -1.340742 12 6 0 -1.669501 -0.588538 -0.114912 13 1 0 -2.107533 -0.903463 0.828222 14 1 0 -1.732973 -1.306963 -0.923131 15 1 0 0.123731 0.964938 1.472095 16 1 0 0.134161 -1.180687 1.440478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3012340 3.4911078 2.2697718 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1496746251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998773 0.005375 -0.001942 0.049201 Ang= 5.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538876804 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004708539 0.010315890 -0.004284652 2 6 -0.005276999 0.004517102 -0.001178967 3 6 0.017611615 0.015982777 -0.003313933 4 6 -0.013163731 -0.038426280 0.000581187 5 1 -0.007682548 0.006810845 0.000638045 6 1 -0.001149297 -0.003656075 0.001867698 7 1 -0.000525934 0.000448275 -0.000424262 8 1 0.000765245 -0.000420380 -0.000660003 9 6 0.004438124 0.000243310 0.007181306 10 1 -0.001423956 0.000447673 -0.003993217 11 1 0.000910227 0.000727858 0.002417960 12 6 0.000312230 0.002839350 -0.002818752 13 1 0.002228333 -0.000377975 0.003425294 14 1 -0.003030077 -0.000563815 -0.001859785 15 1 0.000745767 0.000835827 0.001105279 16 1 0.000532461 0.000275618 0.001316802 ------------------------------------------------------------------- Cartesian Forces: Max 0.038426280 RMS 0.007495020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025761515 RMS 0.004271283 Search for a saddle point. Step number 13 out of a maximum of 99 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 --- -0.04127 -0.00281 0.00979 0.01171 0.01497 Eigenvalues --- 0.01731 0.01958 0.02659 0.03373 0.03497 Eigenvalues --- 0.03685 0.03837 0.04121 0.04616 0.04679 Eigenvalues --- 0.05071 0.05328 0.05912 0.06251 0.06310 Eigenvalues --- 0.07101 0.07614 0.08465 0.08908 0.10517 Eigenvalues --- 0.13463 0.16831 0.18932 0.23117 0.25112 Eigenvalues --- 0.28435 0.28679 0.28778 0.28902 0.29206 Eigenvalues --- 0.29221 0.29403 0.29775 0.29903 0.30155 Eigenvalues --- 0.30434 0.34758 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D3 1 0.68082 0.48957 0.19038 -0.15576 0.14581 D24 D40 R2 A20 R14 1 -0.14178 0.14070 0.13144 -0.10919 -0.10722 RFO step: Lambda0=3.074221623D-05 Lambda=-7.89739837D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.08294750 RMS(Int)= 0.00402968 Iteration 2 RMS(Cart)= 0.00465208 RMS(Int)= 0.00145588 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00145587 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61388 -0.00244 0.00000 -0.05084 -0.05094 2.56294 R2 2.72142 -0.02355 0.00000 -0.06396 -0.06241 2.65901 R3 2.05770 -0.00016 0.00000 -0.00057 -0.00057 2.05714 R4 2.05228 0.00053 0.00000 0.00299 0.00299 2.05527 R5 4.40421 0.00359 0.00000 0.08736 0.08659 4.49080 R6 2.04979 -0.00019 0.00000 -0.00113 -0.00113 2.04866 R7 2.56109 0.02576 0.00000 0.12431 0.12605 2.68714 R8 2.05406 0.00052 0.00000 -0.00059 -0.00059 2.05347 R9 4.22144 0.00202 0.00000 0.05244 0.05188 4.27332 R10 2.04995 0.00005 0.00000 -0.00509 -0.00509 2.04486 R11 2.05615 0.00067 0.00000 0.00296 0.00296 2.05911 R12 2.05355 -0.00009 0.00000 -0.00244 -0.00244 2.05111 R13 2.04917 0.00068 0.00000 0.00186 0.00186 2.05103 R14 2.61161 -0.00137 0.00000 -0.02284 -0.02389 2.58772 R15 2.05325 0.00050 0.00000 0.00264 0.00264 2.05589 R16 2.04700 0.00010 0.00000 0.00252 0.00252 2.04952 A1 2.13304 0.00037 0.00000 0.01836 0.01594 2.14898 A2 1.99499 0.01020 0.00000 0.10160 0.10281 2.09780 A3 2.13683 -0.01058 0.00000 -0.11395 -0.11332 2.02352 A4 2.08451 -0.00116 0.00000 0.01240 0.01396 2.09847 A5 1.78527 0.00436 0.00000 0.01838 0.01618 1.80145 A6 2.11723 0.00095 0.00000 -0.00040 -0.00156 2.11568 A7 1.82026 -0.00123 0.00000 -0.02001 -0.01908 1.80118 A8 2.00886 -0.00001 0.00000 -0.00340 -0.00390 2.00496 A9 1.45478 -0.00273 0.00000 -0.02380 -0.02330 1.43149 A10 2.10165 0.00050 0.00000 0.02460 0.02533 2.12699 A11 1.74519 0.00123 0.00000 -0.02509 -0.02801 1.71718 A12 2.10717 -0.00035 0.00000 -0.02237 -0.02334 2.08383 A13 1.83015 -0.00103 0.00000 0.03006 0.03130 1.86145 A14 1.99432 -0.00021 0.00000 0.00697 0.00716 2.00148 A15 1.50379 -0.00024 0.00000 -0.03142 -0.03133 1.47247 A16 2.11845 -0.00096 0.00000 -0.00837 -0.00891 2.10954 A17 2.08205 -0.00319 0.00000 -0.01277 -0.01284 2.06921 A18 2.05820 0.00424 0.00000 0.01273 0.01251 2.07071 A19 1.57036 -0.00017 0.00000 -0.03616 -0.03265 1.53771 A20 1.63778 0.00323 0.00000 0.07107 0.07098 1.70876 A21 1.91953 -0.00484 0.00000 -0.07330 -0.07722 1.84231 A22 2.00420 -0.00044 0.00000 0.01371 0.01381 2.01801 A23 2.09198 0.00215 0.00000 0.02441 0.02203 2.11400 A24 2.08243 -0.00074 0.00000 -0.01659 -0.01503 2.06740 A25 1.85744 0.00102 0.00000 0.02710 0.02104 1.87848 A26 1.61075 0.00127 0.00000 0.03547 0.03481 1.64556 A27 1.54197 -0.00185 0.00000 -0.07937 -0.07533 1.46664 A28 2.07977 0.00006 0.00000 0.02978 0.03032 2.11009 A29 2.13167 -0.00029 0.00000 0.00432 0.00342 2.13510 A30 2.01728 0.00007 0.00000 -0.03051 -0.02999 1.98729 D1 3.00775 0.00000 0.00000 -0.06566 -0.06496 2.94279 D2 1.01117 -0.00101 0.00000 -0.05997 -0.05983 0.95134 D3 -0.55345 -0.00062 0.00000 -0.04273 -0.04154 -0.59499 D4 0.06621 0.00124 0.00000 -0.08515 -0.08611 -0.01990 D5 -1.93036 0.00022 0.00000 -0.07946 -0.08098 -2.01134 D6 2.78820 0.00062 0.00000 -0.06221 -0.06269 2.72551 D7 -0.09229 0.00051 0.00000 0.01830 0.01941 -0.07288 D8 -2.99304 -0.00052 0.00000 0.05726 0.05839 -2.93465 D9 2.83305 0.00166 0.00000 0.06540 0.06379 2.89683 D10 -0.06771 0.00063 0.00000 0.10436 0.10276 0.03506 D11 -0.59769 -0.00009 0.00000 0.14504 0.14721 -0.45048 D12 -2.71558 -0.00085 0.00000 0.09402 0.09489 -2.62068 D13 1.55103 -0.00085 0.00000 0.12743 0.12909 1.68012 D14 -2.78048 -0.00026 0.00000 0.13148 0.13267 -2.64781 D15 1.38482 -0.00102 0.00000 0.08046 0.08036 1.46518 D16 -0.63176 -0.00102 0.00000 0.11388 0.11455 -0.51721 D17 1.50834 0.00035 0.00000 0.14013 0.14100 1.64934 D18 -0.60954 -0.00041 0.00000 0.08912 0.08868 -0.52086 D19 -2.62612 -0.00041 0.00000 0.12253 0.12288 -2.50324 D20 -3.00442 -0.00116 0.00000 -0.07896 -0.07823 -3.08265 D21 -0.10050 -0.00113 0.00000 -0.12076 -0.12061 -0.22111 D22 -1.01621 -0.00133 0.00000 -0.04846 -0.04811 -1.06432 D23 1.88771 -0.00130 0.00000 -0.09027 -0.09050 1.79722 D24 0.58024 -0.00094 0.00000 -0.10483 -0.10461 0.47563 D25 -2.79902 -0.00090 0.00000 -0.14664 -0.14700 -2.94602 D26 -2.99558 -0.00078 0.00000 0.11695 0.11847 -2.87710 D27 -0.99037 -0.00114 0.00000 0.13020 0.13104 -0.85932 D28 1.15864 -0.00195 0.00000 0.12249 0.12085 1.27949 D29 -0.80776 -0.00009 0.00000 0.14512 0.14637 -0.66140 D30 1.19744 -0.00045 0.00000 0.15838 0.15894 1.35638 D31 -2.93673 -0.00126 0.00000 0.15066 0.14874 -2.78799 D32 1.18367 -0.00042 0.00000 0.14551 0.14640 1.33007 D33 -3.09430 -0.00078 0.00000 0.15876 0.15897 -2.93533 D34 -0.94530 -0.00159 0.00000 0.15105 0.14878 -0.79652 D35 -0.30799 -0.00132 0.00000 -0.15390 -0.15139 -0.45939 D36 1.47660 0.00091 0.00000 -0.08080 -0.07981 1.39679 D37 -2.02903 0.00040 0.00000 -0.07524 -0.07325 -2.10228 D38 -2.08854 0.00105 0.00000 -0.07190 -0.06997 -2.15852 D39 -0.30395 0.00328 0.00000 0.00120 0.00161 -0.30234 D40 2.47361 0.00277 0.00000 0.00676 0.00817 2.48178 D41 1.55269 -0.00098 0.00000 -0.12358 -0.12268 1.43000 D42 -2.94591 0.00125 0.00000 -0.05047 -0.05110 -2.99701 D43 -0.16835 0.00074 0.00000 -0.04492 -0.04454 -0.21289 Item Value Threshold Converged? Maximum Force 0.025762 0.000450 NO RMS Force 0.004271 0.000300 NO Maximum Displacement 0.248407 0.001800 NO RMS Displacement 0.083191 0.001200 NO Predicted change in Energy=-5.445183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528231 -0.541481 -0.098364 2 6 0 0.764872 -0.936217 -0.205489 3 6 0 0.049194 1.850266 -0.064754 4 6 0 -0.919918 0.809687 -0.069626 5 1 0 -1.304579 -1.267409 0.136875 6 1 0 -1.944724 1.049037 0.212833 7 1 0 -0.233130 2.896817 0.011597 8 1 0 1.035549 -1.976327 -0.038794 9 6 0 1.094591 1.318354 1.868606 10 1 0 1.548380 2.304209 1.852472 11 1 0 0.212273 1.217936 2.492649 12 6 0 1.829340 0.196353 1.592180 13 1 0 2.789581 0.268065 1.085831 14 1 0 1.680678 -0.739090 2.120493 15 1 0 1.018540 1.675371 -0.512757 16 1 0 1.479748 -0.366770 -0.788556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356248 0.000000 3 C 2.460691 2.880363 0.000000 4 C 1.407088 2.430053 1.421973 0.000000 5 H 1.088589 2.123565 3.404887 2.122483 0.000000 6 H 2.152451 3.384988 2.166734 1.089633 2.404471 7 H 3.452689 3.966772 1.086649 2.198724 4.301683 8 H 2.123144 1.087604 3.951757 3.403921 2.451454 9 C 3.156185 3.081181 2.261342 2.841431 3.929513 10 H 4.026912 3.917837 2.475758 3.467066 4.882530 11 H 3.218267 3.496526 2.639460 2.830861 3.745324 12 C 2.993406 2.376431 2.941050 3.270504 3.752594 13 H 3.614631 2.686494 3.367035 3.922858 4.474410 14 H 3.137141 2.507539 3.760559 3.736097 3.622929 15 H 2.734713 2.641809 1.082093 2.168731 3.805110 16 H 2.130462 1.084106 2.735986 2.767545 3.069210 6 7 8 9 10 6 H 0.000000 7 H 2.526725 0.000000 8 H 4.254195 5.035833 0.000000 9 C 3.471534 2.775404 3.807438 0.000000 10 H 4.057789 2.629407 4.707746 1.085401 0.000000 11 H 3.143044 3.028637 4.158041 1.085356 1.837117 12 C 4.107704 3.747603 2.830322 1.369362 2.142369 13 H 4.877058 4.147421 3.062467 2.142157 2.504835 14 H 4.469911 4.618432 2.570889 2.154070 3.057941 15 H 3.114436 1.825803 3.682368 2.409178 2.504092 16 H 3.838529 3.771631 1.830336 3.169937 3.756843 11 12 13 14 15 11 H 0.000000 12 C 2.114091 0.000000 13 H 3.086083 1.087931 0.000000 14 H 2.474805 1.084559 1.820591 0.000000 15 H 3.145121 2.697342 2.769943 3.633463 0.000000 16 H 3.857991 2.471281 2.373185 2.939654 2.111663 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 1.381994 -0.563609 -0.333448 2 6 0 0.642917 -1.426795 0.406879 3 6 0 0.260408 1.422139 0.590591 4 6 0 1.253609 0.834505 -0.240219 5 1 0 1.993607 -0.931868 -1.155240 6 1 0 1.734079 1.453345 -0.997507 7 1 0 0.111351 2.497656 0.633599 8 1 0 0.642890 -2.488720 0.171939 9 6 0 -1.568416 0.554228 -0.417278 10 1 0 -2.165269 1.289331 0.113274 11 1 0 -1.310213 0.809114 -1.440196 12 6 0 -1.591939 -0.767584 -0.060329 13 1 0 -1.972707 -1.077409 0.910556 14 1 0 -1.554742 -1.566872 -0.792465 15 1 0 -0.093174 0.881968 1.458992 16 1 0 0.342736 -1.183843 1.419870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517232 3.3988472 2.2641127 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7376129723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997584 -0.000638 0.002751 -0.069408 Ang= -7.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537464337 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022043280 0.005212001 0.000477133 2 6 0.018242851 -0.009737625 -0.003656939 3 6 -0.023058707 -0.025810230 0.000673357 4 6 0.022835615 0.030561192 -0.000427736 5 1 0.001921109 -0.002604770 0.003177125 6 1 0.000625081 0.000380855 -0.002666290 7 1 -0.002604030 -0.000917909 0.001678818 8 1 -0.000078234 -0.000171477 -0.002608813 9 6 -0.000925921 0.003460759 0.003586839 10 1 -0.001119777 0.000939891 -0.003630854 11 1 0.000370082 0.002683474 0.001573505 12 6 0.007932228 -0.009513974 0.000439306 13 1 0.001094100 0.002118718 0.002117701 14 1 -0.003970651 0.000566794 -0.001097614 15 1 -0.000451988 0.001810324 -0.002312544 16 1 0.001231522 0.001021977 0.002677006 ------------------------------------------------------------------- Cartesian Forces: Max 0.030561192 RMS 0.009018771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032243670 RMS 0.004521382 Search for a saddle point. Step number 14 out of a maximum of 99 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 --- -0.04220 -0.00663 0.01064 0.01197 0.01481 Eigenvalues --- 0.01766 0.01980 0.02681 0.03376 0.03511 Eigenvalues --- 0.03679 0.03863 0.04118 0.04626 0.04716 Eigenvalues --- 0.05056 0.05476 0.05949 0.06233 0.06319 Eigenvalues --- 0.07046 0.07706 0.08425 0.08785 0.11040 Eigenvalues --- 0.13203 0.16549 0.18842 0.23639 0.25225 Eigenvalues --- 0.28432 0.28758 0.28831 0.29079 0.29220 Eigenvalues --- 0.29357 0.29438 0.29799 0.29900 0.30183 Eigenvalues --- 0.31420 0.35846 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D42 D24 1 -0.67581 -0.49820 -0.17900 0.16402 0.15686 D40 D3 R2 D25 A9 1 -0.13963 -0.13869 -0.12624 0.12210 0.10607 RFO step: Lambda0=5.010891975D-04 Lambda=-8.04987440D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.07016922 RMS(Int)= 0.00297055 Iteration 2 RMS(Cart)= 0.00314556 RMS(Int)= 0.00062862 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00062861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56294 0.02011 0.00000 0.12937 0.12929 2.69223 R2 2.65901 0.00597 0.00000 -0.04309 -0.04348 2.61553 R3 2.05714 0.00105 0.00000 0.00085 0.00085 2.05799 R4 2.05527 -0.00026 0.00000 -0.00327 -0.00327 2.05200 R5 4.49080 0.00099 0.00000 -0.01585 -0.01594 4.47486 R6 2.04866 -0.00009 0.00000 0.00076 0.00076 2.04942 R7 2.68714 -0.03224 0.00000 -0.12335 -0.12367 2.56347 R8 2.05347 -0.00009 0.00000 0.00402 0.00402 2.05749 R9 4.27332 0.00243 0.00000 -0.11226 -0.11181 4.16151 R10 2.04486 0.00026 0.00000 0.00198 0.00198 2.04684 R11 2.05911 -0.00120 0.00000 -0.00250 -0.00250 2.05661 R12 2.05111 0.00044 0.00000 0.00051 0.00051 2.05162 R13 2.05103 0.00036 0.00000 0.00305 0.00305 2.05408 R14 2.58772 0.00872 0.00000 0.05492 0.05513 2.64285 R15 2.05589 0.00012 0.00000 0.00098 0.00098 2.05687 R16 2.04952 -0.00048 0.00000 -0.00219 -0.00219 2.04733 A1 2.14898 -0.00112 0.00000 0.01620 0.01601 2.16499 A2 2.09780 -0.00284 0.00000 -0.07166 -0.07152 2.02628 A3 2.02352 0.00384 0.00000 0.05215 0.05188 2.07540 A4 2.09847 0.00147 0.00000 -0.03069 -0.03083 2.06763 A5 1.80145 -0.00357 0.00000 -0.01814 -0.01965 1.78180 A6 2.11568 -0.00057 0.00000 0.01541 0.01600 2.13167 A7 1.80118 0.00248 0.00000 0.03075 0.03204 1.83323 A8 2.00496 -0.00039 0.00000 0.01104 0.01075 2.01571 A9 1.43149 -0.00034 0.00000 0.00683 0.00658 1.43807 A10 2.12699 -0.00261 0.00000 0.00961 0.00927 2.13625 A11 1.71718 0.00296 0.00000 0.01154 0.01035 1.72753 A12 2.08383 0.00130 0.00000 -0.00654 -0.00662 2.07721 A13 1.86145 -0.00075 0.00000 0.01542 0.01622 1.87766 A14 2.00148 0.00056 0.00000 -0.01903 -0.01927 1.98221 A15 1.47247 0.00005 0.00000 0.00946 0.00932 1.48178 A16 2.10954 0.00388 0.00000 -0.00801 -0.00867 2.10087 A17 2.06921 -0.00165 0.00000 -0.02883 -0.02870 2.04051 A18 2.07071 -0.00203 0.00000 0.03984 0.04013 2.11083 A19 1.53771 -0.00042 0.00000 -0.03225 -0.03174 1.50597 A20 1.70876 -0.00372 0.00000 0.06341 0.06417 1.77293 A21 1.84231 0.00325 0.00000 -0.01646 -0.01831 1.82400 A22 2.01801 -0.00066 0.00000 -0.00137 -0.00095 2.01706 A23 2.11400 -0.00010 0.00000 -0.00234 -0.00307 2.11093 A24 2.06740 0.00099 0.00000 -0.00222 -0.00191 2.06549 A25 1.87848 -0.00248 0.00000 -0.02812 -0.02953 1.84896 A26 1.64556 0.00003 0.00000 0.10611 0.10734 1.75290 A27 1.46664 0.00274 0.00000 -0.02978 -0.02986 1.43678 A28 2.11009 0.00059 0.00000 -0.04475 -0.04514 2.06495 A29 2.13510 -0.00196 0.00000 -0.01267 -0.01318 2.12192 A30 1.98729 0.00140 0.00000 0.04543 0.04537 2.03266 D1 2.94279 0.00104 0.00000 -0.03576 -0.03651 2.90628 D2 0.95134 -0.00021 0.00000 -0.04537 -0.04704 0.90431 D3 -0.59499 0.00246 0.00000 -0.04599 -0.04622 -0.64121 D4 -0.01990 0.00150 0.00000 -0.01786 -0.01839 -0.03829 D5 -2.01134 0.00025 0.00000 -0.02747 -0.02891 -2.04026 D6 2.72551 0.00293 0.00000 -0.02809 -0.02810 2.69741 D7 -0.07288 0.00077 0.00000 -0.00023 -0.00019 -0.07307 D8 -2.93465 0.00028 0.00000 -0.01871 -0.01769 -2.95234 D9 2.89683 -0.00029 0.00000 -0.02906 -0.03051 2.86632 D10 0.03506 -0.00078 0.00000 -0.04754 -0.04801 -0.01296 D11 -0.45048 0.00161 0.00000 0.13226 0.13080 -0.31968 D12 -2.62068 0.00172 0.00000 0.14358 0.14289 -2.47779 D13 1.68012 0.00021 0.00000 0.10758 0.10735 1.78746 D14 -2.64781 0.00046 0.00000 0.16099 0.16019 -2.48761 D15 1.46518 0.00057 0.00000 0.17232 0.17228 1.63746 D16 -0.51721 -0.00094 0.00000 0.13632 0.13674 -0.38047 D17 1.64934 0.00105 0.00000 0.14985 0.14888 1.79823 D18 -0.52086 0.00116 0.00000 0.16117 0.16097 -0.35988 D19 -2.50324 -0.00035 0.00000 0.12517 0.12543 -2.37781 D20 -3.08265 0.00023 0.00000 -0.05579 -0.05504 -3.13769 D21 -0.22111 0.00078 0.00000 -0.04807 -0.04796 -0.26907 D22 -1.06432 0.00032 0.00000 -0.02307 -0.02177 -1.08609 D23 1.79722 0.00087 0.00000 -0.01535 -0.01469 1.78252 D24 0.47563 0.00221 0.00000 -0.00654 -0.00619 0.46944 D25 -2.94602 0.00276 0.00000 0.00118 0.00089 -2.94513 D26 -2.87710 0.00114 0.00000 0.10755 0.10800 -2.76911 D27 -0.85932 0.00030 0.00000 0.10361 0.10350 -0.75582 D28 1.27949 0.00094 0.00000 0.12211 0.12219 1.40168 D29 -0.66140 -0.00066 0.00000 0.13024 0.13070 -0.53070 D30 1.35638 -0.00150 0.00000 0.12630 0.12620 1.48259 D31 -2.78799 -0.00086 0.00000 0.14480 0.14489 -2.64310 D32 1.33007 -0.00009 0.00000 0.11344 0.11380 1.44387 D33 -2.93533 -0.00093 0.00000 0.10950 0.10930 -2.82603 D34 -0.79652 -0.00029 0.00000 0.12801 0.12799 -0.66852 D35 -0.45939 0.00463 0.00000 -0.09387 -0.09360 -0.55299 D36 1.39679 0.00319 0.00000 -0.00186 -0.00236 1.39443 D37 -2.10228 0.00358 0.00000 -0.03389 -0.03392 -2.13620 D38 -2.15852 0.00309 0.00000 -0.04302 -0.04248 -2.20099 D39 -0.30234 0.00164 0.00000 0.04899 0.04876 -0.25358 D40 2.48178 0.00204 0.00000 0.01696 0.01720 2.49898 D41 1.43000 0.00268 0.00000 -0.02774 -0.02758 1.40242 D42 -2.99701 0.00123 0.00000 0.06427 0.06365 -2.93335 D43 -0.21289 0.00163 0.00000 0.03224 0.03209 -0.18079 Item Value Threshold Converged? Maximum Force 0.032244 0.000450 NO RMS Force 0.004521 0.000300 NO Maximum Displacement 0.291987 0.001800 NO RMS Displacement 0.070365 0.001200 NO Predicted change in Energy=-5.410404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560170 -0.476837 -0.090525 2 6 0 0.776970 -0.956384 -0.199008 3 6 0 0.062511 1.817550 -0.040878 4 6 0 -0.902104 0.863892 -0.055789 5 1 0 -1.316949 -1.219788 0.157103 6 1 0 -1.929927 1.103404 0.209993 7 1 0 -0.168944 2.880991 -0.010056 8 1 0 0.968404 -2.005969 0.003089 9 6 0 1.035115 1.292958 1.863963 10 1 0 1.416307 2.309499 1.867978 11 1 0 0.176143 1.111497 2.504856 12 6 0 1.866881 0.214198 1.547199 13 1 0 2.825808 0.422578 1.076291 14 1 0 1.773234 -0.741038 2.049697 15 1 0 1.026511 1.596687 -0.482601 16 1 0 1.522374 -0.454437 -0.806117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424668 0.000000 3 C 2.377900 2.868826 0.000000 4 C 1.384080 2.480565 1.356528 0.000000 5 H 1.089041 2.140255 3.341785 2.135214 0.000000 6 H 2.112748 3.425973 2.131372 1.088313 2.403280 7 H 3.381500 3.956754 1.088774 2.146697 4.261719 8 H 2.164151 1.085872 3.929614 3.426130 2.421702 9 C 3.081741 3.063009 2.202174 2.760863 3.841805 10 H 3.937749 3.917547 2.391341 3.341511 4.780549 11 H 3.130650 3.456589 2.644274 2.789414 3.629898 12 C 3.008363 2.367996 2.889373 3.264805 3.758385 13 H 3.692595 2.779507 3.290870 3.920930 4.550243 14 H 3.177284 2.468925 3.720679 3.763816 3.655181 15 H 2.640224 2.580865 1.083142 2.106826 3.719349 16 H 2.202173 1.084509 2.806905 2.859909 3.094400 6 7 8 9 10 6 H 0.000000 7 H 2.511832 0.000000 8 H 4.255740 5.017581 0.000000 9 C 3.400443 2.735609 3.788168 0.000000 10 H 3.924393 2.523220 4.722467 1.085670 0.000000 11 H 3.114802 3.094346 4.074937 1.086971 1.838159 12 C 4.122445 3.698840 2.849680 1.398534 2.167072 13 H 4.881701 4.023989 3.240301 2.141161 2.484740 14 H 4.527679 4.597145 2.537008 2.171741 3.076718 15 H 3.076287 1.817100 3.635712 2.366154 2.487019 16 H 3.921445 3.823527 1.835469 3.228023 3.847256 11 12 13 14 15 11 H 0.000000 12 C 2.140292 0.000000 13 H 3.088063 1.088447 0.000000 14 H 2.487922 1.083398 1.846465 0.000000 15 H 3.143794 2.595686 2.654458 3.526342 0.000000 16 H 3.902183 2.470597 2.451847 2.881101 2.134866 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 1.356734 -0.564519 -0.341258 2 6 0 0.552984 -1.497587 0.375015 3 6 0 0.314822 1.352065 0.605068 4 6 0 1.265400 0.808871 -0.195876 5 1 0 1.937804 -0.968876 -1.168822 6 1 0 1.799264 1.417777 -0.922958 7 1 0 0.210961 2.427371 0.740565 8 1 0 0.536272 -2.530437 0.040259 9 6 0 -1.477857 0.639168 -0.456841 10 1 0 -2.005904 1.449390 0.036502 11 1 0 -1.204002 0.819997 -1.493089 12 6 0 -1.633334 -0.684303 -0.032402 13 1 0 -2.094586 -0.864806 0.936814 14 1 0 -1.651541 -1.507470 -0.736543 15 1 0 -0.065510 0.771925 1.436922 16 1 0 0.264739 -1.337046 1.408117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3720409 3.4741137 2.3058136 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7704394915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.011140 0.004505 0.024543 Ang= -3.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.533563424 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032806884 -0.034833445 -0.005819584 2 6 -0.028817639 0.014644328 0.004615208 3 6 0.020767329 0.022373516 0.000463801 4 6 -0.022438962 -0.009094110 0.000183543 5 1 -0.000879956 0.001102873 0.002052143 6 1 -0.000429202 0.003356113 -0.002046756 7 1 -0.002067888 -0.001179285 0.003141089 8 1 0.000470026 -0.000813041 -0.002623005 9 6 0.011073193 -0.008623183 -0.002716009 10 1 0.001275792 -0.000508347 0.000498554 11 1 -0.000432709 0.002685479 -0.001139433 12 6 -0.009661913 0.008429125 0.004494197 13 1 -0.000129944 -0.002971338 -0.000112560 14 1 0.000010756 0.001260920 0.000730685 15 1 -0.001007568 0.003173868 -0.002869358 16 1 -0.000538198 0.000996526 0.001147485 ------------------------------------------------------------------- Cartesian Forces: Max 0.034833445 RMS 0.010592723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030131200 RMS 0.005190421 Search for a saddle point. Step number 15 out of a maximum of 99 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 --- -0.04191 -0.01073 0.01034 0.01268 0.01643 Eigenvalues --- 0.01766 0.02029 0.02697 0.03363 0.03583 Eigenvalues --- 0.03688 0.03854 0.04133 0.04652 0.04713 Eigenvalues --- 0.05104 0.05546 0.05984 0.06231 0.06413 Eigenvalues --- 0.07064 0.07778 0.08433 0.08748 0.11326 Eigenvalues --- 0.13250 0.16417 0.18800 0.24586 0.27144 Eigenvalues --- 0.28427 0.28756 0.28838 0.29088 0.29220 Eigenvalues --- 0.29373 0.29608 0.29814 0.29972 0.30216 Eigenvalues --- 0.32725 0.37397 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D24 D42 1 -0.67478 -0.49671 -0.17727 0.16336 0.15883 D40 D3 D25 R2 R7 1 -0.14179 -0.14104 0.12824 -0.11445 0.11024 RFO step: Lambda0=1.458215188D-04 Lambda=-1.07322742D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08981219 RMS(Int)= 0.00422830 Iteration 2 RMS(Cart)= 0.00513615 RMS(Int)= 0.00140049 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00140047 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69223 -0.03013 0.00000 -0.04921 -0.04938 2.64285 R2 2.61553 0.01699 0.00000 0.02280 0.02359 2.63912 R3 2.05799 0.00033 0.00000 0.00001 0.00001 2.05800 R4 2.05200 0.00038 0.00000 0.00159 0.00159 2.05359 R5 4.47486 0.00340 0.00000 -0.04564 -0.04583 4.42904 R6 2.04942 -0.00055 0.00000 -0.00049 -0.00049 2.04894 R7 2.56347 0.02684 0.00000 0.04103 0.04202 2.60548 R8 2.05749 -0.00062 0.00000 -0.00168 -0.00168 2.05581 R9 4.16151 0.00122 0.00000 0.03811 0.03760 4.19911 R10 2.04684 -0.00038 0.00000 0.00026 0.00026 2.04710 R11 2.05661 0.00064 0.00000 0.00072 0.00072 2.05734 R12 2.05162 -0.00003 0.00000 0.00052 0.00052 2.05214 R13 2.05408 -0.00078 0.00000 -0.00212 -0.00212 2.05195 R14 2.64285 -0.01179 0.00000 -0.01530 -0.01578 2.62706 R15 2.05687 -0.00063 0.00000 -0.00138 -0.00138 2.05549 R16 2.04733 -0.00078 0.00000 0.00070 0.00070 2.04802 A1 2.16499 -0.00152 0.00000 -0.01232 -0.01330 2.15169 A2 2.02628 0.00209 0.00000 0.02802 0.02847 2.05475 A3 2.07540 -0.00088 0.00000 -0.01532 -0.01497 2.06043 A4 2.06763 -0.00371 0.00000 0.01536 0.01610 2.08373 A5 1.78180 0.00593 0.00000 0.01065 0.00765 1.78945 A6 2.13167 0.00263 0.00000 -0.01148 -0.01181 2.11986 A7 1.83323 -0.00010 0.00000 -0.01063 -0.00879 1.82444 A8 2.01571 0.00033 0.00000 -0.00770 -0.00779 2.00792 A9 1.43807 -0.00358 0.00000 0.00526 0.00561 1.44368 A10 2.13625 0.00154 0.00000 -0.01951 -0.01925 2.11701 A11 1.72753 -0.00194 0.00000 0.02282 0.01974 1.74727 A12 2.07721 -0.00151 0.00000 0.00985 0.01000 2.08720 A13 1.87766 0.00034 0.00000 -0.02789 -0.02544 1.85223 A14 1.98221 -0.00023 0.00000 0.01046 0.01046 1.99267 A15 1.48178 0.00192 0.00000 0.00746 0.00707 1.48885 A16 2.10087 -0.00321 0.00000 0.00986 0.00981 2.11067 A17 2.04051 0.00419 0.00000 0.01727 0.01697 2.05747 A18 2.11083 -0.00115 0.00000 -0.02571 -0.02560 2.08523 A19 1.50597 -0.00105 0.00000 0.03103 0.03416 1.54013 A20 1.77293 0.00142 0.00000 -0.07303 -0.07154 1.70138 A21 1.82400 -0.00090 0.00000 0.04676 0.04081 1.86481 A22 2.01706 -0.00052 0.00000 -0.00312 -0.00303 2.01403 A23 2.11093 0.00167 0.00000 -0.00143 -0.00295 2.10798 A24 2.06549 -0.00084 0.00000 0.00145 0.00339 2.06888 A25 1.84896 0.00268 0.00000 0.03376 0.02840 1.87736 A26 1.75290 0.00008 0.00000 -0.08496 -0.08363 1.66927 A27 1.43678 -0.00259 0.00000 0.04467 0.04755 1.48434 A28 2.06495 -0.00136 0.00000 0.01865 0.01986 2.08482 A29 2.12192 0.00182 0.00000 0.00141 -0.00012 2.12179 A30 2.03266 -0.00051 0.00000 -0.01941 -0.01873 2.01393 D1 2.90628 0.00045 0.00000 0.05195 0.05070 2.95698 D2 0.90431 -0.00175 0.00000 0.05024 0.04824 0.95255 D3 -0.64121 -0.00167 0.00000 0.03958 0.03926 -0.60196 D4 -0.03829 0.00235 0.00000 0.05109 0.05087 0.01258 D5 -2.04026 0.00016 0.00000 0.04938 0.04841 -1.99185 D6 2.69741 0.00023 0.00000 0.03872 0.03942 2.73684 D7 -0.07307 0.00075 0.00000 0.00456 0.00485 -0.06822 D8 -2.95234 0.00160 0.00000 0.00255 0.00377 -2.94857 D9 2.86632 -0.00090 0.00000 0.00999 0.00925 2.87557 D10 -0.01296 -0.00004 0.00000 0.00799 0.00818 -0.00478 D11 -0.31968 -0.00398 0.00000 -0.17046 -0.17104 -0.49072 D12 -2.47779 -0.00359 0.00000 -0.16564 -0.16550 -2.64329 D13 1.78746 -0.00271 0.00000 -0.15730 -0.15613 1.63134 D14 -2.48761 -0.00255 0.00000 -0.18807 -0.18886 -2.67648 D15 1.63746 -0.00216 0.00000 -0.18325 -0.18333 1.45414 D16 -0.38047 -0.00127 0.00000 -0.17491 -0.17395 -0.55442 D17 1.79823 -0.00205 0.00000 -0.18159 -0.18231 1.61592 D18 -0.35988 -0.00166 0.00000 -0.17677 -0.17677 -0.53665 D19 -2.37781 -0.00078 0.00000 -0.16843 -0.16740 -2.54521 D20 -3.13769 0.00181 0.00000 0.05321 0.05491 -3.08277 D21 -0.26907 0.00171 0.00000 0.06208 0.06256 -0.20651 D22 -1.08609 0.00149 0.00000 0.02554 0.02810 -1.05799 D23 1.78252 0.00138 0.00000 0.03440 0.03575 1.81827 D24 0.46944 0.00240 0.00000 0.04822 0.04901 0.51845 D25 -2.94513 0.00230 0.00000 0.05708 0.05666 -2.88847 D26 -2.76911 -0.00238 0.00000 -0.15429 -0.15312 -2.92223 D27 -0.75582 -0.00308 0.00000 -0.15324 -0.15254 -0.90836 D28 1.40168 -0.00376 0.00000 -0.16471 -0.16497 1.23671 D29 -0.53070 -0.00149 0.00000 -0.17709 -0.17622 -0.70692 D30 1.48259 -0.00219 0.00000 -0.17604 -0.17563 1.30695 D31 -2.64310 -0.00288 0.00000 -0.18751 -0.18807 -2.83117 D32 1.44387 -0.00113 0.00000 -0.16489 -0.16419 1.27969 D33 -2.82603 -0.00183 0.00000 -0.16384 -0.16360 -2.98962 D34 -0.66852 -0.00251 0.00000 -0.17531 -0.17604 -0.84456 D35 -0.55299 -0.00313 0.00000 0.15565 0.15785 -0.39514 D36 1.39443 -0.00189 0.00000 0.08258 0.08295 1.47738 D37 -2.13620 -0.00219 0.00000 0.08033 0.08196 -2.05424 D38 -2.20099 -0.00181 0.00000 0.08962 0.09151 -2.10949 D39 -0.25358 -0.00057 0.00000 0.01655 0.01661 -0.23697 D40 2.49898 -0.00087 0.00000 0.01430 0.01562 2.51459 D41 1.40242 -0.00241 0.00000 0.09790 0.09848 1.50090 D42 -2.93335 -0.00117 0.00000 0.02483 0.02358 -2.90977 D43 -0.18079 -0.00147 0.00000 0.02258 0.02258 -0.15821 Item Value Threshold Converged? Maximum Force 0.030131 0.000450 NO RMS Force 0.005190 0.000300 NO Maximum Displacement 0.353554 0.001800 NO RMS Displacement 0.089451 0.001200 NO Predicted change in Energy=-8.085283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533680 -0.516128 -0.101260 2 6 0 0.797841 -0.929643 -0.210624 3 6 0 0.023460 1.832612 -0.038341 4 6 0 -0.918230 0.825693 -0.056197 5 1 0 -1.280731 -1.271357 0.138676 6 1 0 -1.948832 1.051255 0.212581 7 1 0 -0.267585 2.877004 0.051303 8 1 0 1.044073 -1.978331 -0.067207 9 6 0 1.098435 1.328135 1.839832 10 1 0 1.577122 2.301503 1.787910 11 1 0 0.229769 1.270409 2.488794 12 6 0 1.820177 0.166272 1.591302 13 1 0 2.803094 0.235485 1.130636 14 1 0 1.626132 -0.749851 2.136845 15 1 0 0.980280 1.678758 -0.522401 16 1 0 1.520837 -0.363015 -0.786655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398536 0.000000 3 C 2.414735 2.873918 0.000000 4 C 1.396564 2.459665 1.378763 0.000000 5 H 1.089048 2.135237 3.371480 2.137054 0.000000 6 H 2.134909 3.412809 2.136215 1.088696 2.417922 7 H 3.406968 3.961603 1.087886 2.154710 4.271183 8 H 2.151395 1.086713 3.945348 3.422470 2.438629 9 C 3.135753 3.064684 2.222072 2.813239 3.913020 10 H 3.995434 3.878366 2.443137 3.435917 4.863396 11 H 3.237738 3.528426 2.597123 2.827128 3.776935 12 C 2.978435 2.343744 2.942893 3.263121 3.713829 13 H 3.635457 2.679093 3.412285 3.950338 4.464547 14 H 3.119059 2.495797 3.737528 3.710196 3.565740 15 H 2.699437 2.633296 1.083277 2.132934 3.775232 16 H 2.171233 1.084252 2.760959 2.809919 3.087087 6 7 8 9 10 6 H 0.000000 7 H 2.487160 0.000000 8 H 4.267803 5.030782 0.000000 9 C 3.465609 2.732003 3.817390 0.000000 10 H 4.059203 2.598066 4.694952 1.085947 0.000000 11 H 3.158398 2.961397 4.213139 1.085847 1.835689 12 C 4.109683 3.752121 2.819984 1.390181 2.157995 13 H 4.908065 4.191855 3.070824 2.145391 2.490672 14 H 4.441525 4.592355 2.589556 2.164418 3.071631 15 H 3.084421 1.822661 3.685861 2.391034 2.466083 16 H 3.877787 3.794516 1.831435 3.152276 3.705565 11 12 13 14 15 11 H 0.000000 12 C 2.134012 0.000000 13 H 3.088310 1.087718 0.000000 14 H 2.480957 1.083767 1.835370 0.000000 15 H 3.130066 2.731444 2.852756 3.658806 0.000000 16 H 3.881172 2.454471 2.382937 2.950861 2.128585 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 1.353565 -0.601180 -0.333495 2 6 0 0.548887 -1.469792 0.410757 3 6 0 0.334746 1.391530 0.573181 4 6 0 1.280257 0.789594 -0.229731 5 1 0 1.931353 -1.023805 -1.154210 6 1 0 1.808874 1.384196 -0.972881 7 1 0 0.236909 2.474132 0.616751 8 1 0 0.532262 -2.527229 0.160768 9 6 0 -1.524822 0.641884 -0.384756 10 1 0 -2.078814 1.374529 0.194559 11 1 0 -1.287834 0.935853 -1.402835 12 6 0 -1.612627 -0.713453 -0.088185 13 1 0 -2.055874 -1.027062 0.854318 14 1 0 -1.595058 -1.466973 -0.866934 15 1 0 -0.020288 0.878079 1.458511 16 1 0 0.248433 -1.233215 1.425331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3525006 3.4570498 2.2767028 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2138763333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005112 -0.003633 -0.000983 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540299946 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0103 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 0.013535950 -0.014500833 -0.003516353 2 6 -0.012366771 0.005545244 0.002637537 3 6 0.004601643 0.004811294 0.000750195 4 6 -0.004370177 0.001470837 0.000667319 5 1 -0.000041524 0.000084933 0.001440378 6 1 -0.000206089 0.001032652 -0.001248574 7 1 -0.001152200 -0.000785326 0.001582136 8 1 0.000156433 -0.000189971 -0.001668623 9 6 0.003469876 -0.004735811 -0.000461767 10 1 0.000250590 -0.000263393 -0.001179212 11 1 0.000512596 0.002035434 0.000446246 12 6 -0.002799867 0.002564711 0.000021866 13 1 0.000303899 -0.000535930 0.001242334 14 1 -0.001226777 0.000953946 0.000078153 15 1 -0.000420553 0.001904619 -0.001686726 16 1 -0.000247029 0.000607595 0.000895090 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500833 RMS 0.003933279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012909322 RMS 0.001931122 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04084 0.00122 0.00539 0.01256 0.01641 Eigenvalues --- 0.01711 0.02013 0.02638 0.03250 0.03527 Eigenvalues --- 0.03701 0.03843 0.04071 0.04656 0.04710 Eigenvalues --- 0.05003 0.05541 0.05991 0.06262 0.06399 Eigenvalues --- 0.07085 0.07807 0.08437 0.08813 0.11391 Eigenvalues --- 0.13459 0.16889 0.18882 0.25015 0.28237 Eigenvalues --- 0.28465 0.28760 0.28850 0.29100 0.29221 Eigenvalues --- 0.29381 0.29690 0.29822 0.30115 0.30263 Eigenvalues --- 0.33761 0.39242 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D25 D42 1 0.69352 0.47878 -0.18851 -0.16327 -0.16234 D6 D40 D3 R7 A20 1 0.15553 0.14468 0.13858 -0.11041 -0.10308 RFO step: Lambda0=1.287180161D-06 Lambda=-3.70192617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05900419 RMS(Int)= 0.00205841 Iteration 2 RMS(Cart)= 0.00235962 RMS(Int)= 0.00043287 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00043286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64285 -0.01291 0.00000 -0.06838 -0.06821 2.57464 R2 2.63912 0.00787 0.00000 0.03876 0.03908 2.67821 R3 2.05800 0.00029 0.00000 0.00014 0.00014 2.05814 R4 2.05359 0.00000 0.00000 0.00118 0.00118 2.05477 R5 4.42904 0.00095 0.00000 0.01224 0.01229 4.44132 R6 2.04894 -0.00032 0.00000 0.00083 0.00083 2.04977 R7 2.60548 0.00530 0.00000 -0.00401 -0.00385 2.60163 R8 2.05581 -0.00032 0.00000 -0.00098 -0.00098 2.05483 R9 4.19911 -0.00002 0.00000 0.00825 0.00797 4.20708 R10 2.04710 0.00011 0.00000 0.00296 0.00296 2.05006 R11 2.05734 0.00010 0.00000 -0.00050 -0.00050 2.05684 R12 2.05214 -0.00007 0.00000 0.00069 0.00069 2.05283 R13 2.05195 -0.00025 0.00000 -0.00193 -0.00193 2.05003 R14 2.62706 -0.00452 0.00000 -0.01868 -0.01897 2.60809 R15 2.05549 -0.00029 0.00000 -0.00220 -0.00220 2.05329 R16 2.04802 -0.00055 0.00000 -0.00147 -0.00147 2.04655 A1 2.15169 -0.00088 0.00000 -0.00823 -0.00905 2.14264 A2 2.05475 0.00047 0.00000 0.00443 0.00393 2.05868 A3 2.06043 0.00024 0.00000 -0.00668 -0.00712 2.05331 A4 2.08373 -0.00146 0.00000 -0.01035 -0.01013 2.07360 A5 1.78945 0.00202 0.00000 0.01102 0.01042 1.79987 A6 2.11986 0.00104 0.00000 0.02620 0.02608 2.14594 A7 1.82444 0.00041 0.00000 -0.00157 -0.00123 1.82321 A8 2.00792 0.00013 0.00000 -0.01631 -0.01632 1.99160 A9 1.44368 -0.00159 0.00000 -0.00653 -0.00656 1.43712 A10 2.11701 0.00046 0.00000 -0.00947 -0.00918 2.10782 A11 1.74727 -0.00082 0.00000 0.01710 0.01608 1.76335 A12 2.08720 -0.00050 0.00000 0.00746 0.00718 2.09438 A13 1.85223 0.00005 0.00000 -0.02170 -0.02104 1.83119 A14 1.99267 -0.00014 0.00000 -0.00143 -0.00137 1.99130 A15 1.48885 0.00120 0.00000 0.01464 0.01457 1.50342 A16 2.11067 -0.00052 0.00000 0.00790 0.00742 2.11809 A17 2.05747 0.00098 0.00000 -0.00746 -0.00758 2.04989 A18 2.08523 -0.00046 0.00000 0.00730 0.00732 2.09255 A19 1.54013 -0.00083 0.00000 -0.02225 -0.02107 1.51907 A20 1.70138 0.00051 0.00000 -0.01624 -0.01632 1.68506 A21 1.86481 -0.00007 0.00000 0.03226 0.03004 1.89485 A22 2.01403 -0.00039 0.00000 -0.01203 -0.01242 2.00161 A23 2.10798 0.00063 0.00000 -0.01953 -0.01909 2.08890 A24 2.06888 -0.00009 0.00000 0.03141 0.03159 2.10048 A25 1.87736 0.00089 0.00000 -0.00052 -0.00224 1.87512 A26 1.66927 0.00048 0.00000 -0.00324 -0.00276 1.66650 A27 1.48434 -0.00079 0.00000 0.02595 0.02690 1.51124 A28 2.08482 -0.00066 0.00000 -0.01469 -0.01447 2.07034 A29 2.12179 0.00019 0.00000 -0.01171 -0.01188 2.10991 A30 2.01393 0.00027 0.00000 0.01981 0.01965 2.03358 D1 2.95698 0.00033 0.00000 0.01205 0.01179 2.96877 D2 0.95255 -0.00092 0.00000 0.01128 0.01100 0.96355 D3 -0.60196 -0.00047 0.00000 0.00679 0.00664 -0.59531 D4 0.01258 0.00133 0.00000 0.07531 0.07533 0.08792 D5 -1.99185 0.00009 0.00000 0.07454 0.07454 -1.91731 D6 2.73684 0.00053 0.00000 0.07005 0.07019 2.80702 D7 -0.06822 0.00061 0.00000 0.01395 0.01382 -0.05440 D8 -2.94857 0.00068 0.00000 -0.02028 -0.02005 -2.96862 D9 2.87557 -0.00038 0.00000 -0.04832 -0.04837 2.82720 D10 -0.00478 -0.00030 0.00000 -0.08255 -0.08224 -0.08702 D11 -0.49072 -0.00148 0.00000 -0.09528 -0.09519 -0.58591 D12 -2.64329 -0.00126 0.00000 -0.07753 -0.07740 -2.72070 D13 1.63134 -0.00145 0.00000 -0.09940 -0.09922 1.53212 D14 -2.67648 -0.00098 0.00000 -0.08811 -0.08813 -2.76460 D15 1.45414 -0.00076 0.00000 -0.07036 -0.07034 1.38380 D16 -0.55442 -0.00095 0.00000 -0.09223 -0.09215 -0.64657 D17 1.61592 -0.00074 0.00000 -0.06981 -0.06982 1.54610 D18 -0.53665 -0.00052 0.00000 -0.05206 -0.05203 -0.58868 D19 -2.54521 -0.00071 0.00000 -0.07393 -0.07384 -2.61905 D20 -3.08277 0.00073 0.00000 0.03404 0.03434 -3.04843 D21 -0.20651 0.00086 0.00000 0.06663 0.06684 -0.13968 D22 -1.05799 0.00039 0.00000 0.01483 0.01530 -1.04269 D23 1.81827 0.00053 0.00000 0.04743 0.04779 1.86607 D24 0.51845 0.00123 0.00000 0.04296 0.04302 0.56148 D25 -2.88847 0.00136 0.00000 0.07555 0.07552 -2.81296 D26 -2.92223 -0.00103 0.00000 -0.12077 -0.12086 -3.04309 D27 -0.90836 -0.00151 0.00000 -0.13628 -0.13603 -1.04438 D28 1.23671 -0.00141 0.00000 -0.09752 -0.09764 1.13907 D29 -0.70692 -0.00089 0.00000 -0.13255 -0.13265 -0.83957 D30 1.30695 -0.00138 0.00000 -0.14806 -0.14781 1.15914 D31 -2.83117 -0.00128 0.00000 -0.10930 -0.10942 -2.94059 D32 1.27969 -0.00071 0.00000 -0.13077 -0.13099 1.14870 D33 -2.98962 -0.00119 0.00000 -0.14628 -0.14616 -3.13578 D34 -0.84456 -0.00109 0.00000 -0.10752 -0.10777 -0.95233 D35 -0.39514 -0.00100 0.00000 0.09326 0.09330 -0.30184 D36 1.47738 -0.00012 0.00000 0.08138 0.08111 1.55849 D37 -2.05424 -0.00067 0.00000 0.06600 0.06617 -1.98808 D38 -2.10949 -0.00019 0.00000 0.10741 0.10781 -2.00168 D39 -0.23697 0.00069 0.00000 0.09554 0.09562 -0.14135 D40 2.51459 0.00014 0.00000 0.08016 0.08067 2.59527 D41 1.50090 -0.00046 0.00000 0.11064 0.11076 1.61165 D42 -2.90977 0.00042 0.00000 0.09877 0.09858 -2.81120 D43 -0.15821 -0.00012 0.00000 0.08339 0.08363 -0.07458 Item Value Threshold Converged? Maximum Force 0.012909 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.211873 0.001800 NO RMS Displacement 0.058826 0.001200 NO Predicted change in Energy=-2.472355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510969 -0.541000 -0.129157 2 6 0 0.796118 -0.911743 -0.230732 3 6 0 -0.002287 1.839029 -0.022636 4 6 0 -0.920549 0.813859 -0.057120 5 1 0 -1.238279 -1.304054 0.144622 6 1 0 -1.962749 1.010644 0.187377 7 1 0 -0.322770 2.868359 0.119275 8 1 0 1.053054 -1.962269 -0.118121 9 6 0 1.132801 1.332317 1.824307 10 1 0 1.662717 2.270823 1.688405 11 1 0 0.289807 1.382527 2.505256 12 6 0 1.794044 0.138241 1.620033 13 1 0 2.795003 0.163134 1.198053 14 1 0 1.528883 -0.747648 2.183729 15 1 0 0.943736 1.737601 -0.543830 16 1 0 1.533604 -0.331021 -0.774265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362441 0.000000 3 C 2.436112 2.871846 0.000000 4 C 1.417246 2.440243 1.376724 0.000000 5 H 1.089121 2.105604 3.381511 2.151094 0.000000 6 H 2.148361 3.388470 2.138631 1.088432 2.425800 7 H 3.423575 3.957725 1.087368 2.146958 4.271748 8 H 2.113362 1.087338 3.946230 3.406717 2.398435 9 C 3.166594 3.061429 2.226292 2.832810 3.923495 10 H 3.991841 3.816125 2.426179 3.441347 4.855799 11 H 3.358769 3.606335 2.585333 2.890348 3.889133 12 C 2.972225 2.350245 2.969486 3.261643 3.667702 13 H 3.631355 2.681852 3.481886 3.975453 4.419244 14 H 3.090816 2.528536 3.728729 3.668709 3.482059 15 H 2.734985 2.671862 1.084846 2.136761 3.806156 16 H 2.154190 1.084690 2.762793 2.801413 3.078064 6 7 8 9 10 6 H 0.000000 7 H 2.478967 0.000000 8 H 4.245776 5.028342 0.000000 9 C 3.516453 2.717581 3.825400 0.000000 10 H 4.121304 2.600265 4.642661 1.086312 0.000000 11 H 3.253440 2.876778 4.318833 1.084827 1.827894 12 C 4.114254 3.766527 2.825312 1.380141 2.137716 13 H 4.937199 4.266440 3.046972 2.126522 2.442308 14 H 4.389591 4.556983 2.645796 2.147631 3.061768 15 H 3.083956 1.822734 3.725886 2.409995 2.405023 16 H 3.866433 3.805335 1.822752 3.111255 3.584830 11 12 13 14 15 11 H 0.000000 12 C 2.143501 0.000000 13 H 3.077613 1.086556 0.000000 14 H 2.485223 1.082988 1.845032 0.000000 15 H 3.138571 2.821929 2.990032 3.736100 0.000000 16 H 3.903656 2.453710 2.392771 2.987194 2.163387 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 1.366465 -0.607877 -0.315792 2 6 0 0.584363 -1.439020 0.428359 3 6 0 0.320197 1.418432 0.540965 4 6 0 1.267733 0.804233 -0.246628 5 1 0 1.910660 -1.035844 -1.156555 6 1 0 1.811494 1.382303 -0.991506 7 1 0 0.195804 2.498485 0.521425 8 1 0 0.596248 -2.504229 0.210433 9 6 0 -1.556768 0.609237 -0.341409 10 1 0 -2.092363 1.278949 0.325448 11 1 0 -1.399887 0.996659 -1.342480 12 6 0 -1.595704 -0.752268 -0.118753 13 1 0 -2.052417 -1.117032 0.797197 14 1 0 -1.539817 -1.452285 -0.943202 15 1 0 -0.000635 0.952370 1.466569 16 1 0 0.253206 -1.195799 1.432217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3588750 3.4467101 2.2606289 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2425202307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.003402 -0.002729 -0.008783 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541840590 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0100 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 -0.012882102 0.008690161 0.002963487 2 6 0.014008525 -0.009002215 -0.003415606 3 6 0.000390327 0.002981367 -0.003435674 4 6 -0.002339489 -0.007922364 -0.002260286 5 1 -0.001271679 0.000452778 -0.000961720 6 1 0.000407491 0.001390855 0.001448623 7 1 -0.001034635 -0.000208302 0.000598692 8 1 0.001479138 -0.000162358 -0.000663165 9 6 0.004387721 0.002562747 0.002463521 10 1 -0.000005512 0.000142848 -0.000155463 11 1 -0.000791275 -0.000224956 -0.000629670 12 6 -0.000947361 0.002237404 0.003080967 13 1 0.000037108 -0.002839597 -0.000401845 14 1 -0.000007938 -0.000602406 -0.000696988 15 1 -0.000092650 0.000541001 0.000903755 16 1 -0.001337668 0.001963038 0.001161373 ------------------------------------------------------------------- Cartesian Forces: Max 0.014008525 RMS 0.003846115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015035222 RMS 0.001880019 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04218 -0.00509 0.00978 0.01264 0.01478 Eigenvalues --- 0.01784 0.02043 0.02606 0.03236 0.03568 Eigenvalues --- 0.03717 0.03803 0.04193 0.04643 0.04784 Eigenvalues --- 0.04990 0.05562 0.05990 0.06254 0.06398 Eigenvalues --- 0.07089 0.07763 0.08440 0.08809 0.11362 Eigenvalues --- 0.13572 0.17056 0.18919 0.25484 0.28262 Eigenvalues --- 0.28494 0.28760 0.28854 0.29109 0.29221 Eigenvalues --- 0.29381 0.29703 0.29820 0.30141 0.30294 Eigenvalues --- 0.33940 0.40184 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D24 D25 1 0.67790 0.48345 0.19950 -0.19401 -0.16614 D6 D38 D3 R7 A19 1 0.16234 0.14143 0.11753 -0.10977 -0.09899 RFO step: Lambda0=2.419473703D-04 Lambda=-7.55881052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08103034 RMS(Int)= 0.00407465 Iteration 2 RMS(Cart)= 0.00463514 RMS(Int)= 0.00136381 Iteration 3 RMS(Cart)= 0.00001365 RMS(Int)= 0.00136373 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57464 0.01504 0.00000 0.10618 0.10483 2.67947 R2 2.67821 -0.00343 0.00000 -0.06052 -0.06058 2.61762 R3 2.05814 0.00029 0.00000 0.00029 0.00029 2.05843 R4 2.05477 0.00044 0.00000 -0.00190 -0.00190 2.05287 R5 4.44132 0.00189 0.00000 -0.12973 -0.12958 4.31174 R6 2.04977 -0.00044 0.00000 -0.00467 -0.00467 2.04510 R7 2.60163 0.00367 0.00000 0.04228 0.04355 2.64518 R8 2.05483 0.00018 0.00000 -0.00016 -0.00016 2.05467 R9 4.20708 0.00322 0.00000 -0.07267 -0.07290 4.13418 R10 2.05006 -0.00056 0.00000 -0.00487 -0.00487 2.04519 R11 2.05684 0.00018 0.00000 0.00148 0.00148 2.05831 R12 2.05283 0.00014 0.00000 0.00038 0.00038 2.05321 R13 2.05003 0.00021 0.00000 -0.00004 -0.00004 2.04998 R14 2.60809 0.00198 0.00000 0.01611 0.01639 2.62448 R15 2.05329 0.00012 0.00000 0.00067 0.00067 2.05396 R16 2.04655 0.00013 0.00000 0.00233 0.00233 2.04888 A1 2.14264 0.00015 0.00000 0.00289 0.00193 2.14457 A2 2.05868 0.00102 0.00000 0.02351 0.02372 2.08239 A3 2.05331 -0.00111 0.00000 -0.01838 -0.01844 2.03487 A4 2.07360 0.00133 0.00000 0.03390 0.03469 2.10829 A5 1.79987 -0.00161 0.00000 -0.03825 -0.04066 1.75921 A6 2.14594 -0.00113 0.00000 -0.06410 -0.06429 2.08165 A7 1.82321 0.00076 0.00000 0.01911 0.02111 1.84432 A8 1.99160 0.00024 0.00000 0.02491 0.02453 2.01612 A9 1.43712 -0.00039 0.00000 0.02730 0.02600 1.46312 A10 2.10782 -0.00064 0.00000 -0.02153 -0.02254 2.08528 A11 1.76335 0.00064 0.00000 0.02224 0.01960 1.78295 A12 2.09438 0.00047 0.00000 -0.00219 -0.00080 2.09358 A13 1.83119 -0.00004 0.00000 -0.00343 -0.00062 1.83057 A14 1.99130 0.00027 0.00000 0.01588 0.01576 2.00706 A15 1.50342 -0.00076 0.00000 0.00075 0.00017 1.50359 A16 2.11809 0.00058 0.00000 0.00721 0.00885 2.12694 A17 2.04989 0.00110 0.00000 0.04064 0.03898 2.08887 A18 2.09255 -0.00178 0.00000 -0.05473 -0.05551 2.03704 A19 1.51907 0.00037 0.00000 0.04672 0.04988 1.56894 A20 1.68506 -0.00094 0.00000 -0.02409 -0.02422 1.66083 A21 1.89485 0.00019 0.00000 -0.00644 -0.01057 1.88427 A22 2.00161 0.00005 0.00000 0.01179 0.01182 2.01343 A23 2.08890 0.00052 0.00000 -0.00570 -0.00707 2.08182 A24 2.10048 -0.00037 0.00000 -0.01102 -0.00941 2.09106 A25 1.87512 0.00127 0.00000 0.06392 0.05999 1.93510 A26 1.66650 -0.00189 0.00000 -0.07467 -0.07549 1.59102 A27 1.51124 -0.00048 0.00000 0.01142 0.01328 1.52452 A28 2.07034 0.00107 0.00000 0.04222 0.04387 2.11421 A29 2.10991 0.00029 0.00000 0.00781 0.00672 2.11663 A30 2.03358 -0.00104 0.00000 -0.05569 -0.05606 1.97752 D1 2.96877 -0.00019 0.00000 0.01421 0.01298 2.98175 D2 0.96355 -0.00066 0.00000 0.00026 -0.00128 0.96227 D3 -0.59531 0.00111 0.00000 0.00629 0.00533 -0.58998 D4 0.08792 -0.00033 0.00000 -0.01917 -0.01952 0.06840 D5 -1.91731 -0.00081 0.00000 -0.03312 -0.03378 -1.95108 D6 2.80702 0.00097 0.00000 -0.02709 -0.02717 2.77985 D7 -0.05440 0.00020 0.00000 0.02885 0.02877 -0.02564 D8 -2.96862 0.00088 0.00000 0.06992 0.07214 -2.89649 D9 2.82720 0.00064 0.00000 0.06801 0.06629 2.89349 D10 -0.08702 0.00132 0.00000 0.10908 0.10966 0.02265 D11 -0.58591 0.00044 0.00000 -0.12650 -0.12745 -0.71336 D12 -2.72070 -0.00031 0.00000 -0.16035 -0.15931 -2.88001 D13 1.53212 0.00074 0.00000 -0.10670 -0.10599 1.42613 D14 -2.76460 -0.00065 0.00000 -0.15551 -0.15661 -2.92121 D15 1.38380 -0.00140 0.00000 -0.18936 -0.18846 1.19534 D16 -0.64657 -0.00035 0.00000 -0.13572 -0.13515 -0.78172 D17 1.54610 -0.00078 0.00000 -0.18665 -0.18799 1.35811 D18 -0.58868 -0.00153 0.00000 -0.22050 -0.21985 -0.80854 D19 -2.61905 -0.00048 0.00000 -0.16685 -0.16654 -2.78559 D20 -3.04843 0.00031 0.00000 -0.00562 -0.00375 -3.05217 D21 -0.13968 -0.00001 0.00000 -0.03524 -0.03405 -0.17373 D22 -1.04269 0.00042 0.00000 -0.00392 -0.00130 -1.04398 D23 1.86607 0.00010 0.00000 -0.03354 -0.03160 1.83446 D24 0.56148 0.00000 0.00000 0.00949 0.01019 0.57167 D25 -2.81296 -0.00032 0.00000 -0.02014 -0.02011 -2.83307 D26 -3.04309 0.00018 0.00000 -0.13034 -0.12861 3.11149 D27 -1.04438 0.00027 0.00000 -0.11357 -0.11214 -1.15652 D28 1.13907 -0.00054 0.00000 -0.14017 -0.13767 1.00140 D29 -0.83957 -0.00026 0.00000 -0.14550 -0.14494 -0.98451 D30 1.15914 -0.00017 0.00000 -0.12873 -0.12847 1.03067 D31 -2.94059 -0.00098 0.00000 -0.15533 -0.15400 -3.09459 D32 1.14870 -0.00019 0.00000 -0.12900 -0.12861 1.02009 D33 -3.13578 -0.00009 0.00000 -0.11223 -0.11214 3.03527 D34 -0.95233 -0.00090 0.00000 -0.13883 -0.13767 -1.08999 D35 -0.30184 0.00138 0.00000 0.14980 0.15251 -0.14933 D36 1.55849 0.00040 0.00000 0.12026 0.12148 1.67997 D37 -1.98808 0.00104 0.00000 0.09194 0.09338 -1.89470 D38 -2.00168 0.00060 0.00000 0.09900 0.10105 -1.90063 D39 -0.14135 -0.00038 0.00000 0.06946 0.07002 -0.07133 D40 2.59527 0.00026 0.00000 0.04114 0.04192 2.63719 D41 1.61165 0.00009 0.00000 0.10773 0.10891 1.72056 D42 -2.81120 -0.00089 0.00000 0.07820 0.07788 -2.73332 D43 -0.07458 -0.00025 0.00000 0.04988 0.04978 -0.02481 Item Value Threshold Converged? Maximum Force 0.015035 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.313951 0.001800 NO RMS Displacement 0.081075 0.001200 NO Predicted change in Energy=-4.996880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500533 -0.548132 -0.129134 2 6 0 0.866685 -0.909935 -0.230611 3 6 0 -0.020882 1.834750 0.001666 4 6 0 -0.925157 0.766822 -0.032537 5 1 0 -1.240789 -1.316807 0.089215 6 1 0 -1.948874 0.982159 0.270809 7 1 0 -0.391101 2.844388 0.162140 8 1 0 1.173981 -1.949241 -0.156254 9 6 0 1.161938 1.379882 1.784958 10 1 0 1.773026 2.259326 1.601484 11 1 0 0.343618 1.520109 2.483163 12 6 0 1.719384 0.118737 1.618922 13 1 0 2.733163 -0.003001 1.246355 14 1 0 1.368029 -0.731867 2.192117 15 1 0 0.911603 1.770914 -0.543954 16 1 0 1.548073 -0.259304 -0.763142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417915 0.000000 3 C 2.434194 2.893963 0.000000 4 C 1.385187 2.462001 1.399769 0.000000 5 H 1.089273 2.170088 3.380554 2.110913 0.000000 6 H 2.144630 3.429113 2.125207 1.089213 2.412385 7 H 3.406760 3.978847 1.087283 2.153926 4.247685 8 H 2.183538 1.086332 3.971300 3.434921 2.508254 9 C 3.185090 3.064792 2.187715 2.834625 3.990083 10 H 4.005737 3.771238 2.440858 3.489669 4.915156 11 H 3.437195 3.680120 2.527783 2.916502 4.036016 12 C 2.903179 2.281673 2.930656 3.184483 3.628141 13 H 3.556111 2.547096 3.537137 3.951139 4.342505 14 H 2.985547 2.480457 3.648927 3.529003 3.401511 15 H 2.746667 2.699472 1.082268 2.154863 3.816767 16 H 2.163834 1.082220 2.726098 2.775534 3.102028 6 7 8 9 10 6 H 0.000000 7 H 2.430301 0.000000 8 H 4.304383 5.052696 0.000000 9 C 3.482525 2.681464 3.853766 0.000000 10 H 4.153841 2.664105 4.600058 1.086514 0.000000 11 H 3.231010 2.771404 4.437614 1.084804 1.834940 12 C 4.002378 3.742398 2.779433 1.388813 2.141332 13 H 4.883001 4.363963 2.861156 2.161298 2.483164 14 H 4.198947 4.472689 2.652264 2.160494 3.075728 15 H 3.077061 1.829741 3.749494 2.374743 2.362943 16 H 3.852133 3.774844 1.834161 3.054316 3.462016 11 12 13 14 15 11 H 0.000000 12 C 2.145574 0.000000 13 H 3.091841 1.086910 0.000000 14 H 2.491088 1.084219 1.813644 0.000000 15 H 3.090137 2.839055 3.109672 3.736084 0.000000 16 H 3.893009 2.417952 2.346957 2.998215 2.138906 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 1.403414 -0.513660 -0.308520 2 6 0 0.631471 -1.425716 0.454856 3 6 0 0.215528 1.437125 0.533303 4 6 0 1.213112 0.857509 -0.259303 5 1 0 2.028395 -0.890429 -1.117197 6 1 0 1.663634 1.492287 -1.021190 7 1 0 0.045033 2.509600 0.479333 8 1 0 0.705241 -2.495961 0.283827 9 6 0 -1.603243 0.537158 -0.284152 10 1 0 -2.196207 1.069574 0.454387 11 1 0 -1.524292 1.019953 -1.252386 12 6 0 -1.478557 -0.842738 -0.188533 13 1 0 -1.908104 -1.389286 0.647020 14 1 0 -1.325355 -1.456408 -1.069139 15 1 0 -0.065327 0.976048 1.471297 16 1 0 0.286632 -1.133442 1.438147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3276580 3.5260747 2.2843775 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4664523703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 -0.005233 0.003327 -0.031866 Ang= -3.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541995200 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0105 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 0.018282573 -0.017420129 -0.002306504 2 6 -0.021728342 0.014702629 0.007459261 3 6 -0.000804353 -0.007011245 0.005245845 4 6 0.003440054 0.017986683 0.001006348 5 1 0.002409859 -0.002633058 -0.000049756 6 1 -0.001013787 -0.003175480 -0.001913107 7 1 0.000756601 0.000179088 0.000177292 8 1 -0.000976345 -0.000041108 -0.000483378 9 6 -0.003212057 0.004564237 -0.007088103 10 1 0.000302392 0.000103203 0.001996808 11 1 0.000803377 0.000220720 0.000555989 12 6 0.001590556 -0.013827902 -0.002945517 13 1 0.000426476 0.003206294 0.000796722 14 1 -0.000881233 0.002384902 0.002784385 15 1 -0.000343716 0.001826887 -0.003106555 16 1 0.000947944 -0.001065720 -0.002129730 ------------------------------------------------------------------- Cartesian Forces: Max 0.021728342 RMS 0.006714230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022572042 RMS 0.003089864 Search for a saddle point. Step number 18 out of a maximum of 99 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 --- -0.04406 -0.00320 0.00981 0.01264 0.01559 Eigenvalues --- 0.01796 0.02034 0.02609 0.03234 0.03560 Eigenvalues --- 0.03729 0.03895 0.04307 0.04659 0.05006 Eigenvalues --- 0.05074 0.05763 0.05997 0.06273 0.06655 Eigenvalues --- 0.07129 0.07813 0.08437 0.08822 0.11404 Eigenvalues --- 0.13816 0.17334 0.18918 0.26298 0.28417 Eigenvalues --- 0.28689 0.28762 0.28868 0.29141 0.29223 Eigenvalues --- 0.29384 0.29736 0.29819 0.30257 0.30335 Eigenvalues --- 0.34444 0.40304 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D40 D6 1 0.67239 0.49810 -0.19437 0.18993 0.16359 D25 D38 D3 D42 R7 1 -0.16181 0.11458 0.11374 -0.11198 -0.10981 RFO step: Lambda0=5.791921348D-04 Lambda=-7.49652217D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.08057990 RMS(Int)= 0.00364202 Iteration 2 RMS(Cart)= 0.00409017 RMS(Int)= 0.00103498 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00103495 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67947 -0.02257 0.00000 -0.07567 -0.07422 2.60526 R2 2.61762 0.00965 0.00000 0.04041 0.04104 2.65866 R3 2.05843 0.00021 0.00000 -0.00113 -0.00113 2.05730 R4 2.05287 -0.00027 0.00000 0.00372 0.00372 2.05659 R5 4.31174 -0.00280 0.00000 -0.03401 -0.03377 4.27796 R6 2.04510 0.00101 0.00000 0.00480 0.00480 2.04990 R7 2.64518 -0.00518 0.00000 -0.05363 -0.05441 2.59077 R8 2.05467 -0.00007 0.00000 0.00074 0.00074 2.05541 R9 4.13418 -0.00284 0.00000 0.16867 0.16803 4.30222 R10 2.04519 0.00116 0.00000 0.00526 0.00526 2.05045 R11 2.05831 -0.00021 0.00000 0.00109 0.00109 2.05940 R12 2.05321 -0.00009 0.00000 -0.00172 -0.00172 2.05149 R13 2.04998 -0.00021 0.00000 -0.00180 -0.00180 2.04818 R14 2.62448 0.00378 0.00000 0.02797 0.02733 2.65181 R15 2.05396 -0.00024 0.00000 -0.00190 -0.00190 2.05206 R16 2.04888 -0.00011 0.00000 0.00011 0.00011 2.04898 A1 2.14457 -0.00127 0.00000 -0.02717 -0.02654 2.11803 A2 2.08239 -0.00301 0.00000 -0.00706 -0.00760 2.07480 A3 2.03487 0.00423 0.00000 0.03865 0.03829 2.07316 A4 2.10829 -0.00291 0.00000 -0.00306 -0.00299 2.10530 A5 1.75921 0.00490 0.00000 0.04029 0.03831 1.79752 A6 2.08165 0.00185 0.00000 0.02443 0.02458 2.10623 A7 1.84432 -0.00165 0.00000 -0.02293 -0.02214 1.82218 A8 2.01612 -0.00009 0.00000 -0.02921 -0.02938 1.98675 A9 1.46312 -0.00016 0.00000 0.00089 0.00072 1.46384 A10 2.08528 0.00073 0.00000 0.01322 0.01401 2.09930 A11 1.78295 0.00001 0.00000 0.00121 0.00024 1.78319 A12 2.09358 -0.00055 0.00000 0.01334 0.01241 2.10599 A13 1.83057 -0.00046 0.00000 -0.01905 -0.01812 1.81245 A14 2.00706 -0.00084 0.00000 -0.01215 -0.01256 1.99450 A15 1.50359 0.00179 0.00000 -0.01504 -0.01523 1.48837 A16 2.12694 -0.00078 0.00000 0.00711 0.00548 2.13243 A17 2.08887 -0.00316 0.00000 -0.09294 -0.09224 1.99663 A18 2.03704 0.00403 0.00000 0.08337 0.08427 2.12131 A19 1.56894 -0.00005 0.00000 0.03190 0.03195 1.60089 A20 1.66083 0.00059 0.00000 -0.07395 -0.07116 1.58967 A21 1.88427 0.00072 0.00000 0.01508 0.01060 1.89487 A22 2.01343 -0.00029 0.00000 0.00216 0.00243 2.01586 A23 2.08182 0.00053 0.00000 0.01401 0.01446 2.09628 A24 2.09106 -0.00083 0.00000 -0.00349 -0.00433 2.08674 A25 1.93510 -0.00377 0.00000 -0.03444 -0.03774 1.89736 A26 1.59102 0.00345 0.00000 -0.00325 -0.00133 1.58969 A27 1.52452 0.00261 0.00000 0.10290 0.10347 1.62798 A28 2.11421 -0.00197 0.00000 -0.01474 -0.01576 2.09845 A29 2.11663 -0.00048 0.00000 -0.04855 -0.04764 2.06900 A30 1.97752 0.00188 0.00000 0.04296 0.04142 2.01895 D1 2.98175 0.00120 0.00000 0.04916 0.04843 3.03018 D2 0.96227 0.00104 0.00000 0.04936 0.04906 1.01133 D3 -0.58998 -0.00184 0.00000 0.02148 0.02104 -0.56894 D4 0.06840 0.00095 0.00000 0.02082 0.02083 0.08923 D5 -1.95108 0.00079 0.00000 0.02103 0.02146 -1.92962 D6 2.77985 -0.00209 0.00000 -0.00685 -0.00656 2.77330 D7 -0.02564 0.00071 0.00000 0.04179 0.04271 0.01707 D8 -2.89649 -0.00029 0.00000 0.04023 0.04077 -2.85572 D9 2.89349 0.00010 0.00000 0.06411 0.06471 2.95820 D10 0.02265 -0.00090 0.00000 0.06255 0.06277 0.08542 D11 -0.71336 -0.00225 0.00000 -0.15036 -0.15112 -0.86449 D12 -2.88001 -0.00064 0.00000 -0.12275 -0.12346 -3.00346 D13 1.42613 -0.00239 0.00000 -0.16611 -0.16743 1.25870 D14 -2.92121 -0.00063 0.00000 -0.15646 -0.15633 -3.07754 D15 1.19534 0.00098 0.00000 -0.12885 -0.12866 1.06667 D16 -0.78172 -0.00076 0.00000 -0.17220 -0.17263 -0.95435 D17 1.35811 -0.00048 0.00000 -0.12611 -0.12605 1.23205 D18 -0.80854 0.00113 0.00000 -0.09850 -0.09839 -0.90692 D19 -2.78559 -0.00062 0.00000 -0.14185 -0.14236 -2.92794 D20 -3.05217 0.00019 0.00000 0.03026 0.03083 -3.02135 D21 -0.17373 0.00013 0.00000 0.00620 0.00622 -0.16750 D22 -1.04398 -0.00001 0.00000 0.01389 0.01524 -1.02875 D23 1.83446 -0.00007 0.00000 -0.01017 -0.00937 1.82510 D24 0.57167 0.00197 0.00000 0.00009 0.00032 0.57199 D25 -2.83307 0.00191 0.00000 -0.02398 -0.02429 -2.85735 D26 3.11149 -0.00034 0.00000 -0.09398 -0.09467 3.01682 D27 -1.15652 -0.00061 0.00000 -0.09167 -0.09306 -1.24958 D28 1.00140 -0.00103 0.00000 -0.12385 -0.12526 0.87614 D29 -0.98451 0.00028 0.00000 -0.08709 -0.08690 -1.07141 D30 1.03067 0.00001 0.00000 -0.08478 -0.08529 0.94538 D31 -3.09459 -0.00041 0.00000 -0.11696 -0.11749 3.07110 D32 1.02009 -0.00015 0.00000 -0.10454 -0.10425 0.91584 D33 3.03527 -0.00042 0.00000 -0.10224 -0.10264 2.93263 D34 -1.08999 -0.00084 0.00000 -0.13442 -0.13484 -1.22483 D35 -0.14933 -0.00061 0.00000 0.14574 0.14312 -0.00621 D36 1.67997 0.00002 0.00000 0.10837 0.10690 1.78688 D37 -1.89470 -0.00111 0.00000 0.06260 0.06198 -1.83272 D38 -1.90063 -0.00124 0.00000 0.09112 0.09003 -1.81060 D39 -0.07133 -0.00061 0.00000 0.05375 0.05381 -0.01752 D40 2.63719 -0.00173 0.00000 0.00798 0.00889 2.64608 D41 1.72056 0.00021 0.00000 0.06111 0.05910 1.77966 D42 -2.73332 0.00085 0.00000 0.02374 0.02288 -2.71044 D43 -0.02481 -0.00028 0.00000 -0.02202 -0.02204 -0.04685 Item Value Threshold Converged? Maximum Force 0.022572 0.000450 NO RMS Force 0.003090 0.000300 NO Maximum Displacement 0.256911 0.001800 NO RMS Displacement 0.080519 0.001200 NO Predicted change in Energy=-4.759097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487288 -0.552689 -0.143717 2 6 0 0.856422 -0.848698 -0.230178 3 6 0 -0.076730 1.841317 -0.027153 4 6 0 -0.938770 0.775292 -0.034138 5 1 0 -1.194003 -1.362565 0.029103 6 1 0 -1.969893 0.873711 0.304594 7 1 0 -0.446943 2.844731 0.170688 8 1 0 1.198978 -1.881495 -0.210497 9 6 0 1.240149 1.381830 1.772226 10 1 0 1.902339 2.210282 1.540480 11 1 0 0.427067 1.610303 2.451509 12 6 0 1.700704 0.060776 1.663189 13 1 0 2.715168 -0.138953 1.331292 14 1 0 1.256716 -0.696867 2.299198 15 1 0 0.845976 1.810591 -0.597247 16 1 0 1.542271 -0.168767 -0.724153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378642 0.000000 3 C 2.431750 2.854501 0.000000 4 C 1.406904 2.428681 1.370975 0.000000 5 H 1.088675 2.129678 3.393571 2.153967 0.000000 6 H 2.105640 3.352721 2.151833 1.089789 2.383030 7 H 3.412176 3.937115 1.087676 2.136920 4.275452 8 H 2.147947 1.088302 3.939591 3.414614 2.460296 9 C 3.224475 3.021940 2.276634 2.894569 4.061438 10 H 4.022542 3.685992 2.551533 3.551130 4.963550 11 H 3.499968 3.663671 2.539871 2.956551 4.163396 12 C 2.903197 2.263801 3.030982 3.218427 3.616001 13 H 3.550007 2.529202 3.682598 4.006433 4.298201 14 H 3.005024 2.565352 3.692203 3.525885 3.406245 15 H 2.751068 2.684524 1.085052 2.138751 3.823970 16 H 2.145556 1.084761 2.673465 2.742797 3.078919 6 7 8 9 10 6 H 0.000000 7 H 2.494440 0.000000 8 H 4.230630 5.019121 0.000000 9 C 3.566020 2.747960 3.818661 0.000000 10 H 4.278787 2.792486 4.505917 1.085604 0.000000 11 H 3.301095 2.736759 4.458114 1.083849 1.834769 12 C 3.997490 3.819731 2.744968 1.403275 2.162427 13 H 4.901978 4.499812 2.777121 2.163996 2.494665 14 H 4.105626 4.469443 2.775833 2.144517 3.073109 15 H 3.101641 1.825051 3.729033 2.440002 2.417753 16 H 3.805310 3.720066 1.820750 2.954240 3.304254 11 12 13 14 15 11 H 0.000000 12 C 2.155141 0.000000 13 H 3.090338 1.085903 0.000000 14 H 2.456532 1.084276 1.837169 0.000000 15 H 3.083912 2.983619 3.318713 3.852978 0.000000 16 H 3.807047 2.403579 2.366734 3.082383 2.102092 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 1.327605 -0.696513 -0.291894 2 6 0 0.452648 -1.423483 0.486964 3 6 0 0.449624 1.431010 0.493094 4 6 0 1.313332 0.710318 -0.290604 5 1 0 1.907825 -1.214150 -1.053870 6 1 0 1.836993 1.166597 -1.130382 7 1 0 0.386547 2.511860 0.389059 8 1 0 0.402817 -2.507221 0.400768 9 6 0 -1.580514 0.694880 -0.227817 10 1 0 -2.093955 1.240408 0.557875 11 1 0 -1.463377 1.226442 -1.165074 12 6 0 -1.574735 -0.708373 -0.222352 13 1 0 -2.069315 -1.254072 0.575638 14 1 0 -1.496412 -1.229864 -1.169752 15 1 0 0.140222 1.057455 1.463695 16 1 0 0.120895 -1.044487 1.447697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3609583 3.4527110 2.2606667 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1186407288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998205 0.010218 -0.004500 0.058833 Ang= 6.87 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542760916 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0103 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 0.000839552 0.000136848 -0.003142527 2 6 0.006987108 -0.002377708 0.000004295 3 6 0.005213215 0.010094575 0.002017400 4 6 -0.009441095 -0.014902099 0.002404053 5 1 -0.000237591 0.000785296 0.002054959 6 1 0.000060063 0.007002605 -0.001896877 7 1 0.000093577 -0.000232643 0.000328696 8 1 -0.000954028 0.000136383 0.000114582 9 6 0.004167471 -0.013176859 -0.002472787 10 1 -0.000194090 0.000317590 -0.001040270 11 1 0.000614476 0.000220519 0.000671672 12 6 -0.006181317 0.013478917 0.002036735 13 1 0.000191877 0.000447184 0.000588365 14 1 0.000218156 -0.001637007 -0.001648515 15 1 -0.000814186 -0.000115697 -0.000082531 16 1 -0.000563188 -0.000177904 0.000062750 ------------------------------------------------------------------- Cartesian Forces: Max 0.014902099 RMS 0.004573852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012145385 RMS 0.002151225 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04377 0.00044 0.00698 0.01314 0.01365 Eigenvalues --- 0.01713 0.02203 0.02568 0.03284 0.03560 Eigenvalues --- 0.03604 0.03931 0.04295 0.04650 0.04997 Eigenvalues --- 0.05227 0.05714 0.05914 0.06225 0.07000 Eigenvalues --- 0.07769 0.08121 0.08709 0.09049 0.11118 Eigenvalues --- 0.13984 0.17576 0.19017 0.28219 0.28507 Eigenvalues --- 0.28775 0.28899 0.29025 0.29191 0.29270 Eigenvalues --- 0.29413 0.29762 0.29818 0.30368 0.31554 Eigenvalues --- 0.35001 0.40328 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D24 D6 1 -0.66994 -0.49386 -0.20648 0.19244 -0.16808 D25 D38 A19 D3 R14 1 0.15491 -0.13321 0.11626 -0.11552 0.10663 RFO step: Lambda0=2.229582779D-09 Lambda=-2.71167157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857703 RMS(Int)= 0.00078216 Iteration 2 RMS(Cart)= 0.00076191 RMS(Int)= 0.00028541 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00028541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60526 0.00437 0.00000 0.01940 0.01944 2.62469 R2 2.65866 0.00205 0.00000 -0.00364 -0.00351 2.65516 R3 2.05730 -0.00010 0.00000 -0.00112 -0.00112 2.05618 R4 2.05659 -0.00043 0.00000 0.00073 0.00073 2.05732 R5 4.27796 -0.00033 0.00000 -0.04713 -0.04744 4.23053 R6 2.04990 -0.00050 0.00000 -0.00129 -0.00129 2.04861 R7 2.59077 0.00939 0.00000 0.03862 0.03871 2.62948 R8 2.05541 -0.00019 0.00000 -0.00102 -0.00102 2.05439 R9 4.30222 -0.00087 0.00000 0.02593 0.02615 4.32836 R10 2.05045 -0.00065 0.00000 -0.00223 -0.00223 2.04822 R11 2.05940 -0.00001 0.00000 -0.00252 -0.00252 2.05688 R12 2.05149 0.00035 0.00000 0.00160 0.00160 2.05309 R13 2.04818 0.00001 0.00000 0.00077 0.00077 2.04895 R14 2.65181 -0.01215 0.00000 -0.03464 -0.03477 2.61703 R15 2.05206 -0.00008 0.00000 0.00089 0.00089 2.05295 R16 2.04898 0.00009 0.00000 0.00063 0.00063 2.04962 A1 2.11803 0.00076 0.00000 0.00710 0.00695 2.12498 A2 2.07480 0.00045 0.00000 -0.00633 -0.00656 2.06824 A3 2.07316 -0.00141 0.00000 -0.00839 -0.00881 2.06435 A4 2.10530 -0.00008 0.00000 -0.02007 -0.02012 2.08517 A5 1.79752 -0.00185 0.00000 -0.00414 -0.00390 1.79362 A6 2.10623 -0.00008 0.00000 0.00922 0.00913 2.11536 A7 1.82218 0.00120 0.00000 0.01031 0.01036 1.83254 A8 1.98675 0.00027 0.00000 0.00129 0.00111 1.98786 A9 1.46384 0.00059 0.00000 0.02117 0.02077 1.48461 A10 2.09930 -0.00001 0.00000 -0.00407 -0.00399 2.09530 A11 1.78319 -0.00136 0.00000 -0.00516 -0.00544 1.77775 A12 2.10599 0.00007 0.00000 -0.00358 -0.00358 2.10241 A13 1.81245 0.00142 0.00000 0.00526 0.00511 1.81756 A14 1.99450 0.00008 0.00000 0.00687 0.00681 2.00131 A15 1.48837 -0.00033 0.00000 0.00287 0.00323 1.49159 A16 2.13243 -0.00224 0.00000 -0.00815 -0.00807 2.12435 A17 1.99663 0.00777 0.00000 0.08762 0.08775 2.08438 A18 2.12131 -0.00564 0.00000 -0.07231 -0.07280 2.04851 A19 1.60089 -0.00104 0.00000 -0.00226 -0.00212 1.59877 A20 1.58967 -0.00070 0.00000 -0.01186 -0.01195 1.57772 A21 1.89487 0.00202 0.00000 0.01029 0.01014 1.90501 A22 2.01586 0.00005 0.00000 -0.00904 -0.00908 2.00678 A23 2.09628 -0.00039 0.00000 -0.00063 -0.00061 2.09567 A24 2.08674 0.00017 0.00000 0.01031 0.01034 2.09708 A25 1.89736 0.00254 0.00000 0.00612 0.00547 1.90283 A26 1.58969 -0.00077 0.00000 -0.00422 -0.00406 1.58563 A27 1.62798 -0.00198 0.00000 -0.00510 -0.00481 1.62317 A28 2.09845 -0.00096 0.00000 -0.01327 -0.01317 2.08528 A29 2.06900 0.00124 0.00000 0.01495 0.01498 2.08398 A30 2.01895 -0.00029 0.00000 -0.00059 -0.00064 2.01831 D1 3.03018 -0.00094 0.00000 0.01016 0.01018 3.04037 D2 1.01133 -0.00101 0.00000 0.01098 0.01063 1.02196 D3 -0.56894 -0.00059 0.00000 -0.01386 -0.01395 -0.58289 D4 0.08923 0.00040 0.00000 0.05514 0.05504 0.14427 D5 -1.92962 0.00033 0.00000 0.05595 0.05549 -1.87413 D6 2.77330 0.00075 0.00000 0.03112 0.03091 2.80421 D7 0.01707 -0.00056 0.00000 0.00025 0.00040 0.01746 D8 -2.85572 0.00069 0.00000 -0.01805 -0.01927 -2.87499 D9 2.95820 -0.00169 0.00000 -0.04446 -0.04412 2.91408 D10 0.08542 -0.00044 0.00000 -0.06275 -0.06379 0.02163 D11 -0.86449 -0.00073 0.00000 -0.04167 -0.04159 -0.90607 D12 -3.00346 0.00001 0.00000 -0.02702 -0.02693 -3.03039 D13 1.25870 0.00046 0.00000 -0.02587 -0.02579 1.23291 D14 -3.07754 -0.00030 0.00000 -0.02172 -0.02169 -3.09923 D15 1.06667 0.00044 0.00000 -0.00707 -0.00703 1.05964 D16 -0.95435 0.00089 0.00000 -0.00592 -0.00590 -0.96024 D17 1.23205 -0.00071 0.00000 -0.02792 -0.02798 1.20407 D18 -0.90692 0.00004 0.00000 -0.01327 -0.01332 -0.92024 D19 -2.92794 0.00048 0.00000 -0.01212 -0.01218 -2.94013 D20 -3.02135 0.00062 0.00000 0.02311 0.02356 -2.99779 D21 -0.16750 0.00135 0.00000 0.06767 0.06705 -0.10045 D22 -1.02875 0.00141 0.00000 0.02392 0.02402 -1.00472 D23 1.82510 0.00214 0.00000 0.06848 0.06752 1.89261 D24 0.57199 0.00021 0.00000 0.02340 0.02377 0.59576 D25 -2.85735 0.00094 0.00000 0.06796 0.06727 -2.79009 D26 3.01682 0.00010 0.00000 -0.04258 -0.04251 2.97431 D27 -1.24958 0.00008 0.00000 -0.05221 -0.05211 -1.30169 D28 0.87614 0.00045 0.00000 -0.04353 -0.04351 0.83263 D29 -1.07141 0.00009 0.00000 -0.04717 -0.04723 -1.11864 D30 0.94538 0.00008 0.00000 -0.05680 -0.05683 0.88855 D31 3.07110 0.00045 0.00000 -0.04813 -0.04823 3.02287 D32 0.91584 0.00013 0.00000 -0.03933 -0.03933 0.87651 D33 2.93263 0.00012 0.00000 -0.04896 -0.04893 2.88370 D34 -1.22483 0.00048 0.00000 -0.04029 -0.04033 -1.26517 D35 -0.00621 0.00008 0.00000 0.04507 0.04532 0.03911 D36 1.78688 0.00038 0.00000 0.03756 0.03759 1.82447 D37 -1.83272 0.00028 0.00000 0.04005 0.04021 -1.79251 D38 -1.81060 0.00021 0.00000 0.04126 0.04140 -1.76920 D39 -0.01752 0.00050 0.00000 0.03374 0.03368 0.01616 D40 2.64608 0.00040 0.00000 0.03624 0.03629 2.68237 D41 1.77966 0.00062 0.00000 0.04190 0.04203 1.82169 D42 -2.71044 0.00091 0.00000 0.03438 0.03430 -2.67614 D43 -0.04685 0.00081 0.00000 0.03687 0.03692 -0.00993 Item Value Threshold Converged? Maximum Force 0.012145 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.098850 0.001800 NO RMS Displacement 0.028547 0.001200 NO Predicted change in Energy=-1.479085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476316 -0.560384 -0.144162 2 6 0 0.881968 -0.839183 -0.224513 3 6 0 -0.095242 1.849196 -0.023089 4 6 0 -0.955800 0.755828 -0.035345 5 1 0 -1.162629 -1.378074 0.066260 6 1 0 -1.985572 0.926020 0.273420 7 1 0 -0.479749 2.842230 0.195776 8 1 0 1.217864 -1.874682 -0.212149 9 6 0 1.254623 1.365701 1.763066 10 1 0 1.930312 2.178397 1.511382 11 1 0 0.456139 1.629423 2.447528 12 6 0 1.682686 0.052185 1.666541 13 1 0 2.701556 -0.156326 1.352483 14 1 0 1.218540 -0.706145 2.287737 15 1 0 0.817956 1.836229 -0.606764 16 1 0 1.565829 -0.161616 -0.722977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388928 0.000000 3 C 2.442530 2.867559 0.000000 4 C 1.405048 2.440745 1.391461 0.000000 5 H 1.088081 2.134322 3.400378 2.146309 0.000000 6 H 2.159080 3.403919 2.124504 1.088454 2.455402 7 H 3.419554 3.947622 1.087136 2.152468 4.277157 8 H 2.145286 1.088686 3.953133 3.416967 2.447628 9 C 3.216127 2.991799 2.290470 2.914138 4.031199 10 H 4.004199 3.635677 2.562390 3.570114 4.929823 11 H 3.518747 3.662670 2.540919 2.986871 4.163639 12 C 2.883604 2.238699 3.040579 3.217629 3.564037 13 H 3.535828 2.502821 3.706264 4.016758 4.251937 14 H 2.967813 2.538184 3.687236 3.501689 3.325119 15 H 2.762770 2.703340 1.083871 2.154066 3.835026 16 H 2.159722 1.084080 2.700438 2.770046 3.089846 6 7 8 9 10 6 H 0.000000 7 H 2.438318 0.000000 8 H 4.282723 5.029668 0.000000 9 C 3.593220 2.764884 3.795117 0.000000 10 H 4.293617 2.824869 4.461569 1.086451 0.000000 11 H 3.344170 2.723449 4.464623 1.084257 1.830554 12 C 4.020011 3.824085 2.730998 1.384875 2.146199 13 H 4.930012 4.522169 2.757202 2.139804 2.463940 14 H 4.121622 4.455497 2.759512 2.137552 3.070820 15 H 3.076195 1.827607 3.753200 2.455233 2.416808 16 H 3.845544 3.748545 1.821159 2.934273 3.255898 11 12 13 14 15 11 H 0.000000 12 C 2.145236 0.000000 13 H 3.070818 1.086373 0.000000 14 H 2.462045 1.084611 1.837482 0.000000 15 H 3.082594 3.016370 3.369996 3.873277 0.000000 16 H 3.806749 2.401908 2.365890 3.079207 2.136400 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 1.283848 -0.769373 -0.284520 2 6 0 0.354155 -1.439620 0.500057 3 6 0 0.529883 1.422514 0.485625 4 6 0 1.364195 0.633291 -0.300005 5 1 0 1.800574 -1.323950 -1.065135 6 1 0 1.918235 1.128445 -1.095362 7 1 0 0.520801 2.501850 0.355958 8 1 0 0.259914 -2.520723 0.413034 9 6 0 -1.546127 0.757111 -0.216993 10 1 0 -2.027810 1.305690 0.587630 11 1 0 -1.420536 1.313255 -1.139243 12 6 0 -1.595885 -0.626673 -0.240371 13 1 0 -2.132139 -1.155626 0.542474 14 1 0 -1.517484 -1.146375 -1.189130 15 1 0 0.213124 1.081851 1.464599 16 1 0 0.044904 -1.047915 1.462429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3466045 3.4590562 2.2612416 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9796091736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.000901 0.001104 0.026090 Ang= 2.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543629695 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0104 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 0.001960015 0.001025341 -0.000290006 2 6 -0.001491548 -0.001237484 0.000804440 3 6 -0.001779859 -0.005142530 0.001383030 4 6 0.005286625 0.007033586 0.001099719 5 1 -0.000502458 -0.000312980 -0.000140151 6 1 -0.000974668 -0.002679073 -0.000375992 7 1 -0.000208518 -0.000049573 -0.000445388 8 1 -0.000140760 0.000629862 0.000721075 9 6 -0.002583796 0.004290689 -0.000939007 10 1 -0.000140459 -0.000039226 -0.000514358 11 1 0.000194355 -0.000188759 0.000178707 12 6 0.000180210 -0.002274613 -0.001258684 13 1 -0.000038821 -0.000823858 0.000633031 14 1 0.000750678 -0.000744777 -0.000612246 15 1 0.000646011 0.000165474 0.000487520 16 1 -0.001157005 0.000347921 -0.000731691 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033586 RMS 0.001869472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005060629 RMS 0.000960058 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04324 -0.00242 0.00824 0.01094 0.01407 Eigenvalues --- 0.01698 0.02170 0.02519 0.03358 0.03541 Eigenvalues --- 0.03664 0.03945 0.04473 0.04778 0.05005 Eigenvalues --- 0.05265 0.05755 0.06069 0.06254 0.07029 Eigenvalues --- 0.07790 0.08307 0.08712 0.09101 0.11413 Eigenvalues --- 0.14062 0.17649 0.19019 0.28402 0.28715 Eigenvalues --- 0.28792 0.28936 0.29098 0.29256 0.29357 Eigenvalues --- 0.29409 0.29765 0.29828 0.30620 0.31564 Eigenvalues --- 0.35092 0.40828 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D24 D25 1 0.63212 0.52678 0.20822 -0.19604 -0.17257 D6 D3 D38 A19 R7 1 0.16251 0.12878 0.12117 -0.12116 -0.11249 RFO step: Lambda0=5.113551403D-05 Lambda=-2.47596896D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08044489 RMS(Int)= 0.00376678 Iteration 2 RMS(Cart)= 0.00444263 RMS(Int)= 0.00123603 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00123602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 -0.00282 0.00000 -0.01336 -0.01303 2.61167 R2 2.65516 -0.00045 0.00000 -0.01454 -0.01451 2.64065 R3 2.05618 0.00053 0.00000 0.00523 0.00523 2.06140 R4 2.05732 -0.00063 0.00000 -0.00362 -0.00362 2.05370 R5 4.23053 -0.00102 0.00000 -0.03564 -0.03507 4.19546 R6 2.04861 -0.00018 0.00000 0.00034 0.00034 2.04895 R7 2.62948 -0.00506 0.00000 -0.03015 -0.03043 2.59905 R8 2.05439 -0.00006 0.00000 -0.00062 -0.00062 2.05377 R9 4.32836 -0.00226 0.00000 0.06589 0.06529 4.39365 R10 2.04822 0.00028 0.00000 -0.00070 -0.00070 2.04752 R11 2.05688 0.00040 0.00000 0.00294 0.00294 2.05982 R12 2.05309 0.00000 0.00000 -0.00085 -0.00085 2.05224 R13 2.04895 -0.00008 0.00000 -0.00278 -0.00278 2.04617 R14 2.61703 0.00354 0.00000 0.00939 0.00939 2.62642 R15 2.05295 -0.00006 0.00000 0.00043 0.00043 2.05338 R16 2.04962 -0.00015 0.00000 0.00006 0.00006 2.04967 A1 2.12498 0.00023 0.00000 -0.00174 -0.00115 2.12383 A2 2.06824 0.00021 0.00000 -0.01154 -0.01247 2.05577 A3 2.06435 -0.00037 0.00000 0.00298 0.00192 2.06627 A4 2.08517 0.00073 0.00000 0.00365 0.00311 2.08829 A5 1.79362 -0.00023 0.00000 -0.01308 -0.01537 1.77826 A6 2.11536 -0.00115 0.00000 -0.02191 -0.02109 2.09427 A7 1.83254 -0.00043 0.00000 -0.00930 -0.00750 1.82504 A8 1.98786 0.00034 0.00000 0.00850 0.00832 1.99618 A9 1.48461 0.00071 0.00000 0.04500 0.04506 1.52966 A10 2.09530 -0.00014 0.00000 -0.01328 -0.01370 2.08161 A11 1.77775 0.00029 0.00000 0.02816 0.02595 1.80370 A12 2.10241 0.00020 0.00000 0.01316 0.01402 2.11643 A13 1.81756 0.00002 0.00000 0.00037 0.00298 1.82054 A14 2.00131 -0.00004 0.00000 0.01001 0.00969 2.01100 A15 1.49159 -0.00035 0.00000 -0.05228 -0.05309 1.43851 A16 2.12435 0.00108 0.00000 0.02032 0.02025 2.14461 A17 2.08438 -0.00321 0.00000 -0.06248 -0.06381 2.02057 A18 2.04851 0.00224 0.00000 0.05442 0.05408 2.10259 A19 1.59877 -0.00001 0.00000 0.01901 0.02014 1.61891 A20 1.57772 0.00045 0.00000 -0.02157 -0.01909 1.55864 A21 1.90501 -0.00062 0.00000 -0.03104 -0.03553 1.86948 A22 2.00678 0.00007 0.00000 0.01688 0.01667 2.02345 A23 2.09567 0.00028 0.00000 -0.01653 -0.01688 2.07879 A24 2.09708 -0.00025 0.00000 0.01592 0.01616 2.11324 A25 1.90283 -0.00039 0.00000 0.02263 0.01838 1.92121 A26 1.58563 0.00018 0.00000 -0.05514 -0.05296 1.53266 A27 1.62317 -0.00021 0.00000 -0.00399 -0.00361 1.61956 A28 2.08528 0.00053 0.00000 0.01811 0.01770 2.10298 A29 2.08398 0.00035 0.00000 0.03822 0.03907 2.12305 A30 2.01831 -0.00074 0.00000 -0.04457 -0.04533 1.97298 D1 3.04037 -0.00017 0.00000 -0.01005 -0.01162 3.02875 D2 1.02196 0.00016 0.00000 0.00940 0.00742 1.02938 D3 -0.58289 -0.00026 0.00000 -0.03092 -0.03157 -0.61445 D4 0.14427 -0.00045 0.00000 0.03810 0.03776 0.18204 D5 -1.87413 -0.00012 0.00000 0.05755 0.05680 -1.81733 D6 2.80421 -0.00055 0.00000 0.01723 0.01781 2.82202 D7 0.01746 -0.00027 0.00000 0.01072 0.01047 0.02793 D8 -2.87499 -0.00110 0.00000 -0.05455 -0.05134 -2.92633 D9 2.91408 0.00010 0.00000 -0.03929 -0.04114 2.87294 D10 0.02163 -0.00074 0.00000 -0.10456 -0.10296 -0.08133 D11 -0.90607 0.00084 0.00000 -0.12810 -0.12949 -1.03556 D12 -3.03039 0.00028 0.00000 -0.13007 -0.13068 3.12212 D13 1.23291 0.00102 0.00000 -0.08163 -0.08256 1.15035 D14 -3.09923 0.00033 0.00000 -0.12142 -0.12222 3.06174 D15 1.05964 -0.00023 0.00000 -0.12339 -0.12341 0.93623 D16 -0.96024 0.00051 0.00000 -0.07496 -0.07529 -1.03554 D17 1.20407 -0.00019 0.00000 -0.14148 -0.14222 1.06185 D18 -0.92024 -0.00075 0.00000 -0.14345 -0.14341 -1.06365 D19 -2.94013 -0.00002 0.00000 -0.09501 -0.09529 -3.03542 D20 -2.99779 -0.00048 0.00000 0.01805 0.01924 -2.97855 D21 -0.10045 -0.00040 0.00000 0.06618 0.06766 -0.03279 D22 -1.00472 -0.00031 0.00000 0.03252 0.03496 -0.96976 D23 1.89261 -0.00024 0.00000 0.08065 0.08338 1.97600 D24 0.59576 -0.00051 0.00000 -0.00955 -0.00931 0.58645 D25 -2.79009 -0.00043 0.00000 0.03858 0.03911 -2.75097 D26 2.97431 -0.00005 0.00000 -0.17577 -0.17551 2.79880 D27 -1.30169 0.00003 0.00000 -0.15923 -0.15930 -1.46099 D28 0.83263 -0.00019 0.00000 -0.15801 -0.15661 0.67602 D29 -1.11864 -0.00006 0.00000 -0.17756 -0.17740 -1.29603 D30 0.88855 0.00002 0.00000 -0.16101 -0.16119 0.72736 D31 3.02287 -0.00020 0.00000 -0.15979 -0.15849 2.86437 D32 0.87651 -0.00019 0.00000 -0.17980 -0.17963 0.69689 D33 2.88370 -0.00011 0.00000 -0.16325 -0.16342 2.72028 D34 -1.26517 -0.00033 0.00000 -0.16203 -0.16072 -1.42589 D35 0.03911 -0.00021 0.00000 0.15630 0.15573 0.19484 D36 1.82447 0.00001 0.00000 0.11114 0.11009 1.93456 D37 -1.79251 0.00014 0.00000 0.12663 0.12631 -1.66620 D38 -1.76920 0.00008 0.00000 0.16171 0.16218 -1.60701 D39 0.01616 0.00030 0.00000 0.11656 0.11655 0.13271 D40 2.68237 0.00043 0.00000 0.13204 0.13276 2.81513 D41 1.82169 -0.00018 0.00000 0.11617 0.11552 1.93720 D42 -2.67614 0.00005 0.00000 0.07102 0.06988 -2.60626 D43 -0.00993 0.00017 0.00000 0.08650 0.08609 0.07616 Item Value Threshold Converged? Maximum Force 0.005061 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.262446 0.001800 NO RMS Displacement 0.080366 0.001200 NO Predicted change in Energy=-1.218609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451153 -0.557330 -0.162121 2 6 0 0.905603 -0.811968 -0.228397 3 6 0 -0.137268 1.852133 0.001418 4 6 0 -0.948691 0.742222 -0.034580 5 1 0 -1.114431 -1.391714 0.069856 6 1 0 -2.006133 0.822202 0.217485 7 1 0 -0.568108 2.817300 0.254357 8 1 0 1.260843 -1.839016 -0.221150 9 6 0 1.319077 1.395526 1.755351 10 1 0 2.049503 2.119568 1.406584 11 1 0 0.577491 1.768303 2.450706 12 6 0 1.625327 0.041387 1.690669 13 1 0 2.623879 -0.285442 1.413581 14 1 0 1.086694 -0.692604 2.280225 15 1 0 0.785586 1.892599 -0.564867 16 1 0 1.563944 -0.114366 -0.733922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382035 0.000000 3 C 2.435320 2.870162 0.000000 4 C 1.397371 2.427237 1.375357 0.000000 5 H 1.090846 2.122639 3.388521 2.142909 0.000000 6 H 2.113095 3.368610 2.144785 1.090008 2.391307 7 H 3.402244 3.946703 1.086806 2.129384 4.248330 8 H 2.139424 1.086773 3.953332 3.402887 2.434480 9 C 3.259457 2.996539 2.325018 2.961997 4.065902 10 H 3.984959 3.546205 2.613040 3.600445 4.911865 11 H 3.646031 3.734039 2.552826 3.091718 4.303110 12 C 2.846588 2.220142 3.039591 3.176983 3.491001 13 H 3.465917 2.434295 3.766611 3.989551 4.123638 14 H 2.889347 2.517981 3.628600 3.399977 3.196786 15 H 2.773784 2.728057 1.083501 2.147623 3.847030 16 H 2.140979 1.084258 2.702215 2.745206 3.074308 6 7 8 9 10 6 H 0.000000 7 H 2.459612 0.000000 8 H 4.236463 5.025182 0.000000 9 C 3.708201 2.799266 3.791070 0.000000 10 H 4.421007 2.943865 4.352228 1.086001 0.000000 11 H 3.543656 2.690120 4.540764 1.082788 1.838586 12 C 3.995929 3.818356 2.706255 1.389844 2.139968 13 H 4.908618 4.599955 2.635110 2.155218 2.472656 14 H 4.014364 4.377435 2.757076 2.165591 3.098155 15 H 3.090553 1.832672 3.777428 2.432099 2.352790 16 H 3.811533 3.757260 1.824616 2.921680 3.131771 11 12 13 14 15 11 H 0.000000 12 C 2.158206 0.000000 13 H 3.079155 1.086600 0.000000 14 H 2.518812 1.084641 1.811019 0.000000 15 H 3.025299 3.036378 3.469501 3.855968 0.000000 16 H 3.828758 2.430364 2.400937 3.105996 2.159242 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 1.298484 -0.746590 -0.257952 2 6 0 0.374620 -1.415903 0.522122 3 6 0 0.513443 1.449789 0.442342 4 6 0 1.347996 0.649206 -0.302100 5 1 0 1.800228 -1.308566 -1.046864 6 1 0 1.961994 1.076783 -1.094754 7 1 0 0.494972 2.519747 0.252612 8 1 0 0.294847 -2.497483 0.452134 9 6 0 -1.609879 0.721957 -0.163855 10 1 0 -2.066755 1.148143 0.724417 11 1 0 -1.569114 1.368010 -1.031831 12 6 0 -1.546558 -0.660269 -0.294654 13 1 0 -2.054881 -1.305283 0.416868 14 1 0 -1.384867 -1.133951 -1.256905 15 1 0 0.178341 1.149830 1.428094 16 1 0 0.076593 -1.006370 1.480808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3675493 3.4564679 2.2577178 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2779584068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.001897 0.000196 -0.011869 Ang= 1.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542375697 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003060563 -0.007696876 0.002215506 2 6 0.002009063 -0.000455274 -0.001895701 3 6 0.001215041 0.005919228 0.001785453 4 6 -0.009776805 -0.002424754 -0.001809292 5 1 -0.000945822 0.001487505 -0.002155650 6 1 0.001221149 0.004370297 0.002605042 7 1 0.000877172 0.001176787 -0.001657524 8 1 0.000803208 -0.000402618 0.000721395 9 6 -0.000415681 -0.006797996 -0.002465010 10 1 -0.000088719 0.000961126 0.001358980 11 1 -0.000999454 -0.000268395 -0.000185738 12 6 0.002658077 -0.000952297 -0.001315413 13 1 0.000851990 0.002467181 -0.000443911 14 1 -0.001653576 0.002813311 0.002341149 15 1 0.000228322 -0.000227833 0.000598937 16 1 0.000955474 0.000030609 0.000301777 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776805 RMS 0.002730275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008624418 RMS 0.001703383 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04336 -0.00021 0.00847 0.01232 0.01403 Eigenvalues --- 0.01692 0.02183 0.02516 0.03361 0.03543 Eigenvalues --- 0.03647 0.03936 0.04487 0.04877 0.05012 Eigenvalues --- 0.05252 0.05725 0.06040 0.06280 0.07026 Eigenvalues --- 0.07773 0.08311 0.08667 0.09065 0.11378 Eigenvalues --- 0.13878 0.17561 0.18997 0.28419 0.28733 Eigenvalues --- 0.28792 0.28935 0.29154 0.29268 0.29396 Eigenvalues --- 0.29472 0.29766 0.29821 0.30658 0.31867 Eigenvalues --- 0.35053 0.40757 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D24 D25 1 -0.63359 -0.52402 -0.21187 0.19856 0.17309 D6 D3 A19 D38 R7 1 -0.16085 -0.12559 0.12334 -0.12251 0.11519 RFO step: Lambda0=1.104654702D-05 Lambda=-2.35813111D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10765376 RMS(Int)= 0.00833917 Iteration 2 RMS(Cart)= 0.00916340 RMS(Int)= 0.00224236 Iteration 3 RMS(Cart)= 0.00006391 RMS(Int)= 0.00224174 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00224174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 0.00420 0.00000 -0.00030 0.00041 2.61207 R2 2.64065 0.00862 0.00000 0.01134 0.01196 2.65261 R3 2.06140 -0.00102 0.00000 -0.00092 -0.00092 2.06048 R4 2.05370 0.00065 0.00000 0.00042 0.00042 2.05412 R5 4.19546 0.00053 0.00000 0.13767 0.13752 4.33298 R6 2.04895 0.00046 0.00000 -0.00065 -0.00065 2.04830 R7 2.59905 0.00530 0.00000 0.01094 0.01090 2.60995 R8 2.05377 0.00031 0.00000 0.00097 0.00097 2.05473 R9 4.39365 -0.00045 0.00000 -0.12212 -0.12237 4.27128 R10 2.04752 -0.00013 0.00000 0.00163 0.00163 2.04915 R11 2.05982 -0.00026 0.00000 -0.00202 -0.00202 2.05780 R12 2.05224 0.00014 0.00000 0.00012 0.00012 2.05237 R13 2.04617 0.00048 0.00000 0.00235 0.00235 2.04853 R14 2.62642 -0.00371 0.00000 -0.00733 -0.00797 2.61846 R15 2.05338 0.00015 0.00000 -0.00073 -0.00073 2.05264 R16 2.04967 0.00019 0.00000 -0.00122 -0.00122 2.04846 A1 2.12383 0.00025 0.00000 0.00795 0.00863 2.13246 A2 2.05577 0.00134 0.00000 0.00949 0.00862 2.06439 A3 2.06627 -0.00150 0.00000 -0.00413 -0.00560 2.06067 A4 2.08829 0.00037 0.00000 0.00110 0.00053 2.08881 A5 1.77826 -0.00077 0.00000 0.00908 0.00478 1.78304 A6 2.09427 0.00051 0.00000 0.01728 0.01797 2.11224 A7 1.82504 0.00002 0.00000 -0.00254 0.00128 1.82633 A8 1.99618 -0.00033 0.00000 0.00496 0.00415 2.00033 A9 1.52966 -0.00041 0.00000 -0.05692 -0.05726 1.47240 A10 2.08161 0.00034 0.00000 0.01326 0.01316 2.09477 A11 1.80370 -0.00187 0.00000 -0.00762 -0.01171 1.79199 A12 2.11643 0.00041 0.00000 -0.01306 -0.01271 2.10372 A13 1.82054 0.00178 0.00000 -0.01449 -0.01071 1.80983 A14 2.01100 -0.00056 0.00000 -0.01340 -0.01355 1.99745 A15 1.43851 -0.00033 0.00000 0.05313 0.05267 1.49117 A16 2.14461 -0.00134 0.00000 -0.01454 -0.01452 2.13008 A17 2.02057 0.00522 0.00000 0.02710 0.02623 2.04680 A18 2.10259 -0.00408 0.00000 -0.01856 -0.01873 2.08385 A19 1.61891 -0.00133 0.00000 -0.04666 -0.04294 1.57596 A20 1.55864 -0.00193 0.00000 0.04588 0.05026 1.60890 A21 1.86948 0.00396 0.00000 0.04048 0.03076 1.90024 A22 2.02345 -0.00008 0.00000 -0.01409 -0.01412 2.00932 A23 2.07879 -0.00040 0.00000 0.01134 0.01163 2.09042 A24 2.11324 0.00013 0.00000 -0.01435 -0.01467 2.09857 A25 1.92121 -0.00028 0.00000 -0.00528 -0.01497 1.90625 A26 1.53266 0.00078 0.00000 0.04751 0.05188 1.58454 A27 1.61956 0.00155 0.00000 -0.05328 -0.05027 1.56929 A28 2.10298 -0.00077 0.00000 -0.00506 -0.00568 2.09730 A29 2.12305 -0.00199 0.00000 -0.01055 -0.00967 2.11338 A30 1.97298 0.00212 0.00000 0.02331 0.02374 1.99672 D1 3.02875 -0.00080 0.00000 -0.02066 -0.02359 3.00516 D2 1.02938 -0.00045 0.00000 -0.02459 -0.02892 1.00046 D3 -0.61445 0.00036 0.00000 0.03292 0.03179 -0.58266 D4 0.18204 -0.00089 0.00000 -0.07127 -0.07218 0.10985 D5 -1.81733 -0.00054 0.00000 -0.07519 -0.07752 -1.89485 D6 2.82202 0.00027 0.00000 -0.01769 -0.01680 2.80522 D7 0.02793 0.00001 0.00000 -0.03839 -0.03840 -0.01047 D8 -2.92633 0.00163 0.00000 -0.00063 0.00192 -2.92442 D9 2.87294 0.00056 0.00000 0.01474 0.01240 2.88534 D10 -0.08133 0.00218 0.00000 0.05250 0.05272 -0.02861 D11 -1.03556 0.00020 0.00000 0.20921 0.20692 -0.82864 D12 3.12212 0.00077 0.00000 0.19633 0.19473 -2.96634 D13 1.15035 -0.00135 0.00000 0.17014 0.16976 1.32011 D14 3.06174 0.00013 0.00000 0.20486 0.20351 -3.01794 D15 0.93623 0.00070 0.00000 0.19197 0.19131 1.12755 D16 -1.03554 -0.00142 0.00000 0.16578 0.16635 -0.86919 D17 1.06185 0.00058 0.00000 0.21510 0.21373 1.27559 D18 -1.06365 0.00115 0.00000 0.20222 0.20154 -0.86211 D19 -3.03542 -0.00097 0.00000 0.17602 0.17657 -2.85885 D20 -2.97855 0.00027 0.00000 -0.03425 -0.03157 -3.01012 D21 -0.03279 -0.00045 0.00000 -0.06900 -0.06806 -0.10085 D22 -0.96976 0.00132 0.00000 -0.05112 -0.04687 -1.01663 D23 1.97600 0.00061 0.00000 -0.08588 -0.08336 1.89264 D24 0.58645 -0.00010 0.00000 0.00462 0.00571 0.59216 D25 -2.75097 -0.00082 0.00000 -0.03013 -0.03078 -2.78175 D26 2.79880 0.00076 0.00000 0.21845 0.21904 3.01784 D27 -1.46099 0.00057 0.00000 0.20607 0.20554 -1.25545 D28 0.67602 0.00074 0.00000 0.21455 0.21649 0.89251 D29 -1.29603 0.00109 0.00000 0.22299 0.22344 -1.07259 D30 0.72736 0.00090 0.00000 0.21061 0.20993 0.93730 D31 2.86437 0.00106 0.00000 0.21909 0.22089 3.08527 D32 0.69689 0.00038 0.00000 0.22129 0.22141 0.91830 D33 2.72028 0.00019 0.00000 0.20891 0.20790 2.92819 D34 -1.42589 0.00035 0.00000 0.21739 0.21886 -1.20703 D35 0.19484 -0.00005 0.00000 -0.22797 -0.22835 -0.03351 D36 1.93456 0.00038 0.00000 -0.17433 -0.17600 1.75856 D37 -1.66620 -0.00073 0.00000 -0.14858 -0.14798 -1.81418 D38 -1.60701 -0.00078 0.00000 -0.20180 -0.20057 -1.80758 D39 0.13271 -0.00035 0.00000 -0.14816 -0.14822 -0.01551 D40 2.81513 -0.00147 0.00000 -0.12241 -0.12020 2.69493 D41 1.93720 0.00024 0.00000 -0.15015 -0.15146 1.78574 D42 -2.60626 0.00067 0.00000 -0.09651 -0.09911 -2.70537 D43 0.07616 -0.00044 0.00000 -0.07076 -0.07109 0.00507 Item Value Threshold Converged? Maximum Force 0.008624 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.383459 0.001800 NO RMS Displacement 0.111855 0.001200 NO Predicted change in Energy=-1.722730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485500 -0.554748 -0.145876 2 6 0 0.857606 -0.867921 -0.238628 3 6 0 -0.068726 1.841709 -0.010114 4 6 0 -0.938805 0.769531 -0.040170 5 1 0 -1.188773 -1.357192 0.078576 6 1 0 -1.981569 0.919500 0.235408 7 1 0 -0.444109 2.841355 0.194963 8 1 0 1.172526 -1.907181 -0.190463 9 6 0 1.227300 1.378490 1.782802 10 1 0 1.872689 2.217614 1.540148 11 1 0 0.422658 1.601530 2.474130 12 6 0 1.708235 0.084273 1.665898 13 1 0 2.722376 -0.091928 1.319019 14 1 0 1.289612 -0.723748 2.254885 15 1 0 0.855859 1.816928 -0.576126 16 1 0 1.550784 -0.209414 -0.749257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382250 0.000000 3 C 2.436214 2.872699 0.000000 4 C 1.403700 2.438796 1.381125 0.000000 5 H 1.090361 2.127833 3.390477 2.144652 0.000000 6 H 2.134714 3.388289 2.137691 1.088941 2.415874 7 H 3.413415 3.954894 1.087319 2.143004 4.265661 8 H 2.140120 1.086994 3.953151 3.412490 2.439385 9 C 3.223490 3.044538 2.260266 2.895871 4.028120 10 H 4.011200 3.703372 2.512709 3.535371 4.928284 11 H 3.512651 3.694106 2.543740 2.977837 4.133935 12 C 2.916050 2.292915 3.009184 3.222897 3.604173 13 H 3.556767 2.550646 3.646340 3.999219 4.293795 14 H 2.990524 2.534762 3.681966 3.530298 3.358565 15 H 2.758479 2.705979 1.084362 2.145952 3.831996 16 H 2.151692 1.083913 2.715925 2.767524 3.083484 6 7 8 9 10 6 H 0.000000 7 H 2.461493 0.000000 8 H 4.256736 5.030970 0.000000 9 C 3.591928 2.730350 3.833068 0.000000 10 H 4.271154 2.750659 4.527602 1.086065 0.000000 11 H 3.355198 2.735517 4.469162 1.084034 1.831522 12 C 4.044572 3.794434 2.774699 1.385627 2.143362 13 H 4.931968 4.460300 2.824131 2.147668 2.470800 14 H 4.180811 4.467552 2.719182 2.155493 3.082603 15 H 3.084634 1.825910 3.757393 2.427908 2.381829 16 H 3.836865 3.765414 1.826949 3.006227 3.351935 11 12 13 14 15 11 H 0.000000 12 C 2.146628 0.000000 13 H 3.080712 1.086211 0.000000 14 H 2.491304 1.083996 1.824240 0.000000 15 H 3.088386 2.958938 3.274018 3.828551 0.000000 16 H 3.865541 2.438035 2.379957 3.059022 2.149176 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 1.351658 -0.651935 -0.293929 2 6 0 0.510561 -1.428726 0.480517 3 6 0 0.386453 1.441256 0.494784 4 6 0 1.295270 0.750587 -0.282735 5 1 0 1.910707 -1.136524 -1.094881 6 1 0 1.839586 1.278112 -1.064546 7 1 0 0.287358 2.518784 0.388131 8 1 0 0.500066 -2.507524 0.347703 9 6 0 -1.598374 0.646173 -0.238092 10 1 0 -2.112446 1.184622 0.552692 11 1 0 -1.512265 1.179901 -1.177693 12 6 0 -1.562066 -0.738808 -0.216398 13 1 0 -2.033389 -1.284534 0.595940 14 1 0 -1.443192 -1.309989 -1.130001 15 1 0 0.084947 1.056519 1.462726 16 1 0 0.177614 -1.090645 1.455051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487378 3.4474392 2.2512317 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9552195210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 -0.005356 -0.001107 -0.030290 Ang= -3.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543748402 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001910498 -0.003326277 0.000282062 2 6 0.000014531 -0.000707937 -0.000113928 3 6 0.000133760 0.002279312 -0.000159641 4 6 -0.003088526 -0.000138724 -0.000425983 5 1 0.000023466 0.000862018 -0.000583270 6 1 0.000312022 0.001465021 0.000992103 7 1 -0.000200492 0.000120348 -0.000551549 8 1 0.000585719 -0.000103290 -0.000101251 9 6 0.000566705 -0.001209720 -0.000697325 10 1 0.000174155 0.000118258 0.000238569 11 1 -0.000373637 -0.000191701 -0.000045922 12 6 0.000740094 -0.001269849 -0.000191077 13 1 0.000208710 0.000743092 -0.000437093 14 1 -0.001100683 0.001113625 0.000879487 15 1 0.000198184 -0.000104668 0.000681879 16 1 -0.000104506 0.000350493 0.000232940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326277 RMS 0.000965914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003451315 RMS 0.000582231 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 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 --- -0.04269 0.00152 0.00904 0.01326 0.01459 Eigenvalues --- 0.01702 0.02243 0.02535 0.03353 0.03558 Eigenvalues --- 0.03664 0.03934 0.04538 0.04914 0.05131 Eigenvalues --- 0.05231 0.05768 0.06077 0.06246 0.07057 Eigenvalues --- 0.07778 0.08397 0.08644 0.09189 0.11492 Eigenvalues --- 0.13966 0.17503 0.19031 0.28439 0.28735 Eigenvalues --- 0.28801 0.28963 0.29192 0.29281 0.29403 Eigenvalues --- 0.29620 0.29763 0.29845 0.30702 0.32479 Eigenvalues --- 0.35477 0.40905 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 -0.60234 -0.55496 -0.21877 -0.19321 0.18021 D3 D25 D42 A19 A9 1 -0.15582 0.14992 0.13401 0.11185 0.10778 RFO step: Lambda0=4.635684084D-06 Lambda=-3.15083060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067393 RMS(Int)= 0.00025660 Iteration 2 RMS(Cart)= 0.00029258 RMS(Int)= 0.00008420 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61207 0.00049 0.00000 0.00295 0.00292 2.61499 R2 2.65261 0.00345 0.00000 0.00837 0.00843 2.66103 R3 2.06048 -0.00077 0.00000 -0.00273 -0.00273 2.05775 R4 2.05412 0.00026 0.00000 0.00031 0.00031 2.05443 R5 4.33298 -0.00005 0.00000 -0.04231 -0.04234 4.29065 R6 2.04830 0.00004 0.00000 0.00007 0.00007 2.04837 R7 2.60995 0.00143 0.00000 0.00444 0.00453 2.61448 R8 2.05473 0.00008 0.00000 -0.00017 -0.00017 2.05456 R9 4.27128 0.00019 0.00000 0.02619 0.02617 4.29745 R10 2.04915 -0.00018 0.00000 -0.00053 -0.00053 2.04862 R11 2.05780 0.00016 0.00000 0.00018 0.00018 2.05798 R12 2.05237 0.00014 0.00000 0.00056 0.00056 2.05293 R13 2.04853 0.00021 0.00000 0.00033 0.00033 2.04886 R14 2.61846 -0.00051 0.00000 0.00332 0.00326 2.62171 R15 2.05264 0.00022 0.00000 0.00013 0.00013 2.05277 R16 2.04846 0.00007 0.00000 0.00029 0.00029 2.04874 A1 2.13246 0.00045 0.00000 -0.00238 -0.00245 2.13001 A2 2.06439 0.00026 0.00000 0.00719 0.00722 2.07161 A3 2.06067 -0.00070 0.00000 -0.00439 -0.00436 2.05631 A4 2.08881 0.00028 0.00000 0.00453 0.00459 2.09340 A5 1.78304 -0.00044 0.00000 0.00280 0.00265 1.78569 A6 2.11224 -0.00005 0.00000 -0.00562 -0.00568 2.10656 A7 1.82633 0.00015 0.00000 -0.00151 -0.00145 1.82488 A8 2.00033 -0.00007 0.00000 -0.00279 -0.00281 1.99752 A9 1.47240 -0.00010 0.00000 0.00659 0.00664 1.47904 A10 2.09477 -0.00002 0.00000 0.00070 0.00070 2.09547 A11 1.79199 -0.00075 0.00000 -0.00815 -0.00821 1.78378 A12 2.10372 0.00017 0.00000 0.00169 0.00162 2.10534 A13 1.80983 0.00088 0.00000 0.01134 0.01141 1.82124 A14 1.99745 -0.00002 0.00000 0.00131 0.00135 1.99880 A15 1.49117 -0.00038 0.00000 -0.01158 -0.01160 1.47957 A16 2.13008 -0.00038 0.00000 -0.00063 -0.00058 2.12950 A17 2.04680 0.00171 0.00000 0.01522 0.01516 2.06195 A18 2.08385 -0.00140 0.00000 -0.01625 -0.01627 2.06758 A19 1.57596 -0.00038 0.00000 0.00712 0.00727 1.58323 A20 1.60890 -0.00046 0.00000 -0.01597 -0.01588 1.59302 A21 1.90024 0.00108 0.00000 0.00532 0.00498 1.90522 A22 2.00932 0.00012 0.00000 0.00035 0.00037 2.00969 A23 2.09042 -0.00004 0.00000 0.00249 0.00245 2.09287 A24 2.09857 -0.00020 0.00000 -0.00142 -0.00136 2.09721 A25 1.90625 0.00017 0.00000 -0.00233 -0.00259 1.90366 A26 1.58454 0.00004 0.00000 0.00395 0.00405 1.58859 A27 1.56929 0.00038 0.00000 0.02937 0.02967 1.59896 A28 2.09730 -0.00029 0.00000 -0.00688 -0.00692 2.09039 A29 2.11338 -0.00076 0.00000 -0.02021 -0.02036 2.09302 A30 1.99672 0.00088 0.00000 0.01612 0.01583 2.01255 D1 3.00516 -0.00019 0.00000 0.01198 0.01195 3.01710 D2 1.00046 -0.00019 0.00000 0.00957 0.00951 1.00997 D3 -0.58266 0.00021 0.00000 0.00131 0.00132 -0.58134 D4 0.10985 -0.00015 0.00000 0.01058 0.01057 0.12042 D5 -1.89485 -0.00015 0.00000 0.00817 0.00813 -1.88671 D6 2.80522 0.00025 0.00000 -0.00010 -0.00005 2.80517 D7 -0.01047 0.00009 0.00000 0.01456 0.01455 0.00408 D8 -2.92442 0.00061 0.00000 0.02489 0.02499 -2.89943 D9 2.88534 0.00018 0.00000 0.01752 0.01746 2.90281 D10 -0.02861 0.00070 0.00000 0.02785 0.02791 -0.00070 D11 -0.82864 0.00001 0.00000 -0.03816 -0.03814 -0.86678 D12 -2.96634 0.00027 0.00000 -0.03180 -0.03172 -2.99806 D13 1.32011 -0.00062 0.00000 -0.04837 -0.04835 1.27176 D14 -3.01794 -0.00016 0.00000 -0.04391 -0.04392 -3.06185 D15 1.12755 0.00010 0.00000 -0.03756 -0.03750 1.09005 D16 -0.86919 -0.00079 0.00000 -0.05412 -0.05413 -0.92332 D17 1.27559 -0.00006 0.00000 -0.04260 -0.04261 1.23298 D18 -0.86211 0.00019 0.00000 -0.03625 -0.03619 -0.89830 D19 -2.85885 -0.00069 0.00000 -0.05282 -0.05282 -2.91167 D20 -3.01012 -0.00006 0.00000 -0.00371 -0.00369 -3.01382 D21 -0.10085 -0.00020 0.00000 -0.01024 -0.01019 -0.11104 D22 -1.01663 0.00049 0.00000 0.00495 0.00501 -1.01162 D23 1.89264 0.00035 0.00000 -0.00158 -0.00149 1.89115 D24 0.59216 -0.00038 0.00000 -0.01325 -0.01326 0.57890 D25 -2.78175 -0.00051 0.00000 -0.01978 -0.01976 -2.80151 D26 3.01784 0.00001 0.00000 -0.02528 -0.02519 2.99265 D27 -1.25545 0.00010 0.00000 -0.02498 -0.02493 -1.28039 D28 0.89251 -0.00002 0.00000 -0.03201 -0.03195 0.86056 D29 -1.07259 0.00004 0.00000 -0.02313 -0.02308 -1.09567 D30 0.93730 0.00013 0.00000 -0.02283 -0.02283 0.91447 D31 3.08527 0.00001 0.00000 -0.02987 -0.02985 3.05542 D32 0.91830 -0.00005 0.00000 -0.02421 -0.02422 0.89408 D33 2.92819 0.00004 0.00000 -0.02392 -0.02397 2.90422 D34 -1.20703 -0.00009 0.00000 -0.03095 -0.03099 -1.23802 D35 -0.03351 -0.00001 0.00000 0.03732 0.03738 0.00387 D36 1.75856 0.00001 0.00000 0.03736 0.03735 1.79592 D37 -1.81418 -0.00024 0.00000 0.01159 0.01174 -1.80244 D38 -1.80758 -0.00022 0.00000 0.02383 0.02387 -1.78371 D39 -0.01551 -0.00020 0.00000 0.02386 0.02384 0.00833 D40 2.69493 -0.00045 0.00000 -0.00191 -0.00177 2.69316 D41 1.78574 0.00005 0.00000 0.02014 0.02011 1.80585 D42 -2.70537 0.00007 0.00000 0.02017 0.02008 -2.68529 D43 0.00507 -0.00018 0.00000 -0.00560 -0.00553 -0.00046 Item Value Threshold Converged? Maximum Force 0.003451 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.072802 0.001800 NO RMS Displacement 0.020648 0.001200 NO Predicted change in Energy=-1.608395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478895 -0.559355 -0.146070 2 6 0 0.869404 -0.857713 -0.235279 3 6 0 -0.083262 1.846664 -0.015542 4 6 0 -0.945336 0.764751 -0.036132 5 1 0 -1.179327 -1.364485 0.070489 6 1 0 -1.981909 0.921354 0.258814 7 1 0 -0.465396 2.843700 0.189297 8 1 0 1.199424 -1.893037 -0.202068 9 6 0 1.240753 1.372375 1.771532 10 1 0 1.900057 2.198173 1.519420 11 1 0 0.439724 1.616101 2.460345 12 6 0 1.696611 0.066261 1.666621 13 1 0 2.714745 -0.125053 1.339815 14 1 0 1.251087 -0.712536 2.275194 15 1 0 0.841745 1.826612 -0.580515 16 1 0 1.552740 -0.185012 -0.740725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383795 0.000000 3 C 2.441821 2.875677 0.000000 4 C 1.408158 2.442403 1.383522 0.000000 5 H 1.088916 2.132513 3.394148 2.144706 0.000000 6 H 2.148367 3.396939 2.129866 1.089036 2.429951 7 H 3.419566 3.957577 1.087228 2.145505 4.269969 8 H 2.144435 1.087157 3.957959 3.419264 2.451961 9 C 3.219622 3.022992 2.274115 2.901007 4.029980 10 H 4.004651 3.671465 2.532434 3.545519 4.926920 11 H 3.517082 3.683853 2.541001 2.979192 4.149293 12 C 2.900013 2.270512 3.027781 3.219804 3.586878 13 H 3.549058 2.534363 3.681509 4.010134 4.279157 14 H 2.979735 2.543469 3.684761 3.514097 3.345546 15 H 2.761461 2.706576 1.084082 2.148851 3.832967 16 H 2.149719 1.083952 2.707416 2.763854 3.084383 6 7 8 9 10 6 H 0.000000 7 H 2.449501 0.000000 8 H 4.272480 5.036017 0.000000 9 C 3.588494 2.753036 3.815719 0.000000 10 H 4.276570 2.789498 4.493596 1.086363 0.000000 11 H 3.345701 2.735671 4.469858 1.084211 1.832135 12 C 4.030460 3.817188 2.752824 1.387352 2.146650 13 H 4.931743 4.500054 2.792735 2.145069 2.468472 14 H 4.145799 4.465881 2.744645 2.144909 3.076456 15 H 3.081718 1.826389 3.755921 2.428510 2.380716 16 H 3.836257 3.756449 1.825468 2.972242 3.302795 11 12 13 14 15 11 H 0.000000 12 C 2.147502 0.000000 13 H 3.076187 1.086278 0.000000 14 H 2.472881 1.084148 1.833675 0.000000 15 H 3.074534 2.979807 3.317347 3.843163 0.000000 16 H 3.837924 2.424697 2.383799 3.076531 2.139582 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 1.319857 -0.710483 -0.289033 2 6 0 0.438732 -1.439151 0.490421 3 6 0 0.455467 1.436477 0.489353 4 6 0 1.326545 0.697657 -0.291353 5 1 0 1.863205 -1.222528 -1.081700 6 1 0 1.873727 1.207400 -1.083031 7 1 0 0.405224 2.516636 0.376235 8 1 0 0.382873 -2.519328 0.380846 9 6 0 -1.573721 0.699899 -0.225806 10 1 0 -2.068022 1.242009 0.575423 11 1 0 -1.470939 1.246175 -1.156683 12 6 0 -1.579436 -0.687438 -0.228709 13 1 0 -2.085518 -1.226388 0.567164 14 1 0 -1.481323 -1.226673 -1.164110 15 1 0 0.136192 1.070219 1.458452 16 1 0 0.119918 -1.069300 1.458161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3359717 3.4565983 2.2540897 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9024305695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.001523 0.000185 0.019961 Ang= 2.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543886149 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0103 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 -0.000159304 0.000990242 0.000389650 2 6 -0.000496808 0.000164037 0.000144562 3 6 0.000139094 -0.000525782 0.000191185 4 6 0.000767978 -0.000050000 -0.000143111 5 1 -0.000001235 -0.000186547 -0.000129585 6 1 -0.000103715 -0.000502439 -0.000023690 7 1 -0.000058126 0.000022553 -0.000091276 8 1 0.000078854 -0.000099947 0.000088247 9 6 0.000321916 -0.000590534 -0.000394274 10 1 -0.000004773 -0.000015109 0.000117266 11 1 -0.000038644 -0.000143906 -0.000058731 12 6 -0.000459178 0.001341759 0.000120508 13 1 -0.000109347 -0.000329798 -0.000125600 14 1 0.000094203 -0.000209354 -0.000125556 15 1 0.000056719 0.000039419 0.000089103 16 1 -0.000027634 0.000095408 -0.000048698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341759 RMS 0.000343152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088400 RMS 0.000200664 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 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 --- -0.04050 -0.00009 0.01012 0.01233 0.01421 Eigenvalues --- 0.01712 0.02153 0.02539 0.03357 0.03561 Eigenvalues --- 0.03665 0.03920 0.04531 0.04895 0.05145 Eigenvalues --- 0.05282 0.05747 0.06162 0.06255 0.07037 Eigenvalues --- 0.07778 0.08436 0.08654 0.09314 0.11465 Eigenvalues --- 0.13963 0.17473 0.19049 0.28458 0.28757 Eigenvalues --- 0.28819 0.28965 0.29188 0.29283 0.29409 Eigenvalues --- 0.29678 0.29775 0.29838 0.30809 0.32703 Eigenvalues --- 0.35529 0.40843 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 0.58165 0.56577 0.22285 0.17839 -0.17344 D3 D25 D42 A9 R14 1 0.17217 -0.15956 -0.15480 -0.11808 -0.11023 RFO step: Lambda0=1.201003299D-06 Lambda=-1.18858396D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.11175569 RMS(Int)= 0.01133762 Iteration 2 RMS(Cart)= 0.01264424 RMS(Int)= 0.00254189 Iteration 3 RMS(Cart)= 0.00012847 RMS(Int)= 0.00254003 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00254003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61499 -0.00050 0.00000 -0.00119 0.00009 2.61508 R2 2.66103 -0.00109 0.00000 -0.01710 -0.01580 2.64523 R3 2.05775 0.00011 0.00000 0.00388 0.00388 2.06163 R4 2.05443 0.00012 0.00000 0.00289 0.00289 2.05732 R5 4.29065 -0.00029 0.00000 -0.13230 -0.13258 4.15806 R6 2.04837 0.00006 0.00000 0.00307 0.00307 2.05144 R7 2.61448 -0.00028 0.00000 -0.01712 -0.01700 2.59748 R8 2.05456 0.00002 0.00000 0.00022 0.00022 2.05479 R9 4.29745 -0.00024 0.00000 0.17629 0.17563 4.47309 R10 2.04862 0.00000 0.00000 -0.00057 -0.00057 2.04805 R11 2.05798 0.00002 0.00000 0.00138 0.00138 2.05936 R12 2.05293 -0.00004 0.00000 -0.00045 -0.00045 2.05247 R13 2.04886 -0.00004 0.00000 -0.00145 -0.00145 2.04741 R14 2.62171 -0.00095 0.00000 -0.03328 -0.03441 2.58730 R15 2.05277 -0.00001 0.00000 0.00024 0.00024 2.05301 R16 2.04874 0.00004 0.00000 0.00309 0.00309 2.05183 A1 2.13001 -0.00007 0.00000 -0.01078 -0.00989 2.12012 A2 2.07161 -0.00007 0.00000 -0.01069 -0.01108 2.06053 A3 2.05631 0.00016 0.00000 0.01606 0.01480 2.07110 A4 2.09340 0.00001 0.00000 0.00351 0.00312 2.09652 A5 1.78569 0.00008 0.00000 -0.00085 -0.00487 1.78081 A6 2.10656 -0.00003 0.00000 -0.01230 -0.01202 2.09454 A7 1.82488 -0.00006 0.00000 -0.02376 -0.01991 1.80497 A8 1.99752 0.00003 0.00000 -0.00679 -0.00677 1.99074 A9 1.47904 -0.00004 0.00000 0.06161 0.06098 1.54002 A10 2.09547 -0.00006 0.00000 -0.00009 0.00006 2.09552 A11 1.78378 0.00008 0.00000 0.00122 -0.00427 1.77951 A12 2.10534 0.00005 0.00000 0.01743 0.01661 2.12195 A13 1.82124 0.00004 0.00000 0.02527 0.02934 1.85058 A14 1.99880 -0.00001 0.00000 0.00278 0.00284 2.00163 A15 1.47957 -0.00008 0.00000 -0.07551 -0.07503 1.40455 A16 2.12950 0.00007 0.00000 0.02001 0.01986 2.14936 A17 2.06195 -0.00054 0.00000 -0.03233 -0.03317 2.02878 A18 2.06758 0.00047 0.00000 0.02177 0.02142 2.08901 A19 1.58323 0.00007 0.00000 0.03285 0.03680 1.62003 A20 1.59302 0.00010 0.00000 -0.07692 -0.07140 1.52161 A21 1.90522 -0.00016 0.00000 -0.01209 -0.02309 1.88213 A22 2.00969 0.00002 0.00000 -0.00157 -0.00176 2.00793 A23 2.09287 0.00007 0.00000 0.00873 0.00889 2.10176 A24 2.09721 -0.00009 0.00000 0.01647 0.01556 2.11277 A25 1.90366 0.00007 0.00000 0.01440 0.00284 1.90650 A26 1.58859 -0.00014 0.00000 -0.05525 -0.04940 1.53919 A27 1.59896 -0.00016 0.00000 0.05396 0.05754 1.65650 A28 2.09039 0.00013 0.00000 0.02052 0.02024 2.11062 A29 2.09302 0.00012 0.00000 0.00007 0.00114 2.09416 A30 2.01255 -0.00017 0.00000 -0.02891 -0.02862 1.98393 D1 3.01710 -0.00001 0.00000 0.01147 0.00865 3.02575 D2 1.00997 0.00001 0.00000 0.04028 0.03569 1.04566 D3 -0.58134 0.00002 0.00000 -0.02943 -0.03068 -0.61202 D4 0.12042 -0.00012 0.00000 0.03502 0.03409 0.15451 D5 -1.88671 -0.00010 0.00000 0.06383 0.06113 -1.82558 D6 2.80517 -0.00009 0.00000 -0.00587 -0.00524 2.79993 D7 0.00408 -0.00007 0.00000 0.04593 0.04522 0.04930 D8 -2.89943 -0.00015 0.00000 -0.00262 -0.00037 -2.89979 D9 2.90281 0.00001 0.00000 0.01903 0.01615 2.91896 D10 -0.00070 -0.00007 0.00000 -0.02952 -0.02944 -0.03014 D11 -0.86678 0.00000 0.00000 -0.22147 -0.22292 -1.08970 D12 -2.99806 -0.00010 0.00000 -0.22398 -0.22530 3.05982 D13 1.27176 0.00008 0.00000 -0.19464 -0.19473 1.07702 D14 -3.06185 -0.00002 0.00000 -0.21420 -0.21535 3.00598 D15 1.09005 -0.00012 0.00000 -0.21671 -0.21774 0.87231 D16 -0.92332 0.00006 0.00000 -0.18736 -0.18717 -1.11049 D17 1.23298 -0.00004 0.00000 -0.22182 -0.22245 1.01053 D18 -0.89830 -0.00014 0.00000 -0.22433 -0.22484 -1.12314 D19 -2.91167 0.00004 0.00000 -0.19499 -0.19427 -3.10594 D20 -3.01382 -0.00005 0.00000 0.01841 0.02114 -2.99268 D21 -0.11104 -0.00010 0.00000 0.06004 0.06113 -0.04992 D22 -1.01162 0.00002 0.00000 0.05113 0.05511 -0.95651 D23 1.89115 -0.00003 0.00000 0.09275 0.09510 1.98625 D24 0.57890 -0.00002 0.00000 -0.03360 -0.03303 0.54587 D25 -2.80151 -0.00007 0.00000 0.00803 0.00695 -2.79456 D26 2.99265 0.00003 0.00000 -0.21447 -0.21353 2.77912 D27 -1.28039 0.00005 0.00000 -0.21690 -0.21729 -1.49768 D28 0.86056 -0.00004 0.00000 -0.23485 -0.23273 0.62783 D29 -1.09567 0.00001 0.00000 -0.20260 -0.20199 -1.29767 D30 0.91447 0.00004 0.00000 -0.20503 -0.20575 0.70872 D31 3.05542 -0.00006 0.00000 -0.22298 -0.22119 2.83423 D32 0.89408 -0.00001 0.00000 -0.21745 -0.21772 0.67636 D33 2.90422 0.00001 0.00000 -0.21988 -0.22147 2.68275 D34 -1.23802 -0.00008 0.00000 -0.23783 -0.23692 -1.47493 D35 0.00387 -0.00005 0.00000 0.24534 0.24369 0.24756 D36 1.79592 -0.00011 0.00000 0.19580 0.19332 1.98924 D37 -1.80244 0.00005 0.00000 0.16787 0.16821 -1.63423 D38 -1.78371 -0.00006 0.00000 0.20809 0.20891 -1.57480 D39 0.00833 -0.00012 0.00000 0.15855 0.15854 0.16688 D40 2.69316 0.00004 0.00000 0.13062 0.13344 2.82659 D41 1.80585 -0.00008 0.00000 0.14853 0.14638 1.95223 D42 -2.68529 -0.00014 0.00000 0.09899 0.09601 -2.58928 D43 -0.00046 0.00002 0.00000 0.07106 0.07091 0.07044 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.404827 0.001800 NO RMS Displacement 0.119962 0.001200 NO Predicted change in Energy=-1.315894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444946 -0.557024 -0.158355 2 6 0 0.917347 -0.791218 -0.224099 3 6 0 -0.167064 1.862414 -0.009733 4 6 0 -0.958258 0.738558 -0.026414 5 1 0 -1.101898 -1.403595 0.046447 6 1 0 -2.009622 0.814429 0.250115 7 1 0 -0.600007 2.829836 0.233117 8 1 0 1.297244 -1.811451 -0.217870 9 6 0 1.350417 1.368010 1.738341 10 1 0 2.082183 2.085370 1.378376 11 1 0 0.611565 1.769937 2.421280 12 6 0 1.616392 0.025630 1.695706 13 1 0 2.609726 -0.339278 1.449929 14 1 0 1.037928 -0.661839 2.305373 15 1 0 0.764219 1.909116 -0.562104 16 1 0 1.566937 -0.080095 -0.724914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383840 0.000000 3 C 2.439874 2.874658 0.000000 4 C 1.399797 2.428413 1.374525 0.000000 5 H 1.090968 2.127335 3.397629 2.148199 0.000000 6 H 2.120364 3.371962 2.135606 1.089766 2.405217 7 H 3.412934 3.952650 1.087347 2.137556 4.267163 8 H 2.147639 1.088685 3.960404 3.409764 2.447875 9 C 3.244463 2.949743 2.367055 2.973307 4.069171 10 H 3.966128 3.492782 2.652484 3.609934 4.907676 11 H 3.631182 3.694732 2.554337 3.085335 4.318228 12 C 2.833045 2.200353 3.076201 3.178489 3.485949 13 H 3.459048 2.422966 3.832574 4.008969 4.108368 14 H 2.877474 2.535647 3.630919 3.373885 3.198719 15 H 2.776138 2.725711 1.083781 2.150372 3.850556 16 H 2.143857 1.085577 2.700293 2.744942 3.077228 6 7 8 9 10 6 H 0.000000 7 H 2.459507 0.000000 8 H 4.248484 5.034332 0.000000 9 C 3.716333 2.864749 3.733438 0.000000 10 H 4.430704 3.009982 4.283613 1.086122 0.000000 11 H 3.535191 2.716495 4.501289 1.083445 1.830264 12 C 3.982451 3.862016 2.671796 1.369141 2.135460 13 H 4.910088 4.671863 2.582916 2.140999 2.482406 14 H 3.961188 4.378227 2.784889 2.130601 3.081712 15 H 3.090669 1.827898 3.774286 2.434845 2.352351 16 H 3.813480 3.752488 1.824122 2.865574 3.062441 11 12 13 14 15 11 H 0.000000 12 C 2.139800 0.000000 13 H 3.063488 1.086405 0.000000 14 H 2.471590 1.085784 1.818344 0.000000 15 H 2.990527 3.061278 3.536870 3.860978 0.000000 16 H 3.772782 2.423432 2.425804 3.130641 2.151238 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 1.223307 -0.854399 -0.249720 2 6 0 0.236995 -1.420633 0.538684 3 6 0 0.661911 1.420400 0.430804 4 6 0 1.401212 0.532565 -0.313845 5 1 0 1.691087 -1.477867 -1.013056 6 1 0 2.031927 0.900549 -1.122781 7 1 0 0.742662 2.488382 0.243146 8 1 0 0.046678 -2.491470 0.490481 9 6 0 -1.553470 0.820641 -0.148268 10 1 0 -1.968258 1.280135 0.744188 11 1 0 -1.452934 1.482211 -1.000367 12 6 0 -1.591416 -0.538394 -0.309915 13 1 0 -2.166279 -1.165285 0.365967 14 1 0 -1.454611 -0.971624 -1.296081 15 1 0 0.283917 1.160698 1.412770 16 1 0 -0.025422 -0.966808 1.489293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797522 3.4465855 2.2610045 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4324866975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998605 0.007350 0.001120 0.052269 Ang= 6.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542396319 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0099 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 0.004957591 -0.008261317 0.000380172 2 6 0.000448990 -0.002211123 -0.003268758 3 6 0.001429112 0.004270579 -0.000225241 4 6 -0.008221283 0.000666640 -0.001177156 5 1 -0.000359951 0.001921054 -0.000473024 6 1 0.000594512 0.003109390 0.001337822 7 1 0.000189708 0.000004957 -0.000373444 8 1 -0.000771750 0.000414058 -0.000116798 9 6 -0.002645661 0.012591983 0.002528326 10 1 0.000579134 0.000189671 0.000221514 11 1 -0.001151457 -0.000418534 -0.000606806 12 6 0.004351168 -0.013500187 0.001033944 13 1 0.000623350 0.001578600 -0.001283131 14 1 -0.000273883 0.000774052 0.000424688 15 1 -0.000197748 -0.000809307 0.000268071 16 1 0.000448169 -0.000320515 0.001329822 ------------------------------------------------------------------- Cartesian Forces: Max 0.013500187 RMS 0.003535607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012817437 RMS 0.001862243 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 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 --- -0.03985 0.00098 0.01013 0.01212 0.01392 Eigenvalues --- 0.01666 0.02151 0.02532 0.03344 0.03571 Eigenvalues --- 0.03672 0.03929 0.04522 0.04898 0.05122 Eigenvalues --- 0.05224 0.05720 0.06174 0.06291 0.06978 Eigenvalues --- 0.07750 0.08418 0.08612 0.09216 0.11486 Eigenvalues --- 0.13739 0.17534 0.19008 0.28473 0.28764 Eigenvalues --- 0.28842 0.28965 0.29194 0.29310 0.29418 Eigenvalues --- 0.29692 0.29786 0.29832 0.30886 0.32993 Eigenvalues --- 0.35950 0.40756 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 0.58408 0.56211 0.22272 0.18723 -0.17664 D3 D25 D42 A9 A19 1 0.16985 -0.15749 -0.15636 -0.11752 -0.11194 RFO step: Lambda0=4.077541508D-05 Lambda=-2.14303689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04487764 RMS(Int)= 0.00113417 Iteration 2 RMS(Cart)= 0.00129173 RMS(Int)= 0.00038262 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00038262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 0.00132 0.00000 -0.00119 -0.00088 2.61420 R2 2.64523 0.00892 0.00000 0.02068 0.02087 2.66610 R3 2.06163 -0.00137 0.00000 -0.00385 -0.00385 2.05778 R4 2.05732 -0.00066 0.00000 -0.00339 -0.00339 2.05393 R5 4.15806 0.00222 0.00000 0.05446 0.05444 4.21250 R6 2.05144 -0.00055 0.00000 -0.00309 -0.00309 2.04835 R7 2.59748 0.00396 0.00000 0.01988 0.01976 2.61724 R8 2.05479 -0.00015 0.00000 -0.00033 -0.00033 2.05446 R9 4.47309 0.00075 0.00000 -0.08716 -0.08728 4.38581 R10 2.04805 -0.00034 0.00000 -0.00049 -0.00049 2.04756 R11 2.05936 -0.00002 0.00000 -0.00130 -0.00130 2.05806 R12 2.05247 0.00044 0.00000 0.00026 0.00026 2.05273 R13 2.04741 0.00025 0.00000 -0.00010 -0.00010 2.04732 R14 2.58730 0.01282 0.00000 0.04956 0.04941 2.63671 R15 2.05301 0.00033 0.00000 -0.00041 -0.00041 2.05260 R16 2.05183 -0.00010 0.00000 -0.00202 -0.00202 2.04981 A1 2.12012 0.00093 0.00000 0.00192 0.00218 2.12230 A2 2.06053 0.00093 0.00000 0.02293 0.02254 2.08308 A3 2.07110 -0.00175 0.00000 -0.01541 -0.01605 2.05505 A4 2.09652 0.00011 0.00000 0.00279 0.00256 2.09908 A5 1.78081 -0.00037 0.00000 -0.00058 -0.00087 1.77994 A6 2.09454 0.00014 0.00000 0.00163 0.00166 2.09619 A7 1.80497 0.00038 0.00000 0.00849 0.00894 1.81391 A8 1.99074 0.00002 0.00000 0.00557 0.00556 1.99631 A9 1.54002 -0.00059 0.00000 -0.03039 -0.03064 1.50938 A10 2.09552 -0.00013 0.00000 -0.00267 -0.00259 2.09294 A11 1.77951 0.00036 0.00000 0.01190 0.01110 1.79061 A12 2.12195 -0.00008 0.00000 -0.00434 -0.00472 2.11723 A13 1.85058 -0.00011 0.00000 -0.01366 -0.01310 1.83748 A14 2.00163 0.00018 0.00000 -0.00249 -0.00247 1.99916 A15 1.40455 -0.00019 0.00000 0.02706 0.02718 1.43173 A16 2.14936 -0.00061 0.00000 -0.01351 -0.01363 2.13573 A17 2.02878 0.00357 0.00000 0.03768 0.03730 2.06608 A18 2.08901 -0.00303 0.00000 -0.03006 -0.03022 2.05879 A19 1.62003 0.00027 0.00000 -0.00602 -0.00552 1.61451 A20 1.52161 -0.00031 0.00000 0.02123 0.02209 1.54371 A21 1.88213 -0.00018 0.00000 0.01077 0.00938 1.89151 A22 2.00793 0.00023 0.00000 0.01272 0.01259 2.02052 A23 2.10176 -0.00036 0.00000 -0.00988 -0.00985 2.09191 A24 2.11277 0.00024 0.00000 -0.01150 -0.01165 2.10112 A25 1.90650 -0.00003 0.00000 -0.00185 -0.00336 1.90313 A26 1.53919 0.00021 0.00000 0.02329 0.02412 1.56332 A27 1.65650 0.00020 0.00000 -0.01307 -0.01277 1.64373 A28 2.11062 -0.00034 0.00000 -0.01350 -0.01366 2.09697 A29 2.09416 -0.00068 0.00000 -0.01244 -0.01217 2.08199 A30 1.98393 0.00094 0.00000 0.02454 0.02455 2.00848 D1 3.02575 0.00029 0.00000 0.01069 0.01048 3.03623 D2 1.04566 0.00004 0.00000 -0.00088 -0.00136 1.04429 D3 -0.61202 0.00092 0.00000 0.03504 0.03497 -0.57705 D4 0.15451 0.00009 0.00000 -0.02682 -0.02712 0.12740 D5 -1.82558 -0.00017 0.00000 -0.03838 -0.03896 -1.86454 D6 2.79993 0.00072 0.00000 -0.00246 -0.00262 2.79730 D7 0.04930 -0.00031 0.00000 -0.02963 -0.02993 0.01937 D8 -2.89979 0.00045 0.00000 0.00830 0.00910 -2.89070 D9 2.91896 0.00031 0.00000 0.01386 0.01284 2.93179 D10 -0.03014 0.00106 0.00000 0.05179 0.05186 0.02172 D11 -1.08970 0.00064 0.00000 0.07248 0.07211 -1.01758 D12 3.05982 0.00093 0.00000 0.07818 0.07788 3.13770 D13 1.07702 -0.00003 0.00000 0.05173 0.05154 1.12857 D14 3.00598 0.00052 0.00000 0.06598 0.06576 3.07173 D15 0.87231 0.00081 0.00000 0.07168 0.07152 0.94383 D16 -1.11049 -0.00015 0.00000 0.04523 0.04519 -1.06530 D17 1.01053 0.00061 0.00000 0.06714 0.06703 1.07756 D18 -1.12314 0.00091 0.00000 0.07285 0.07280 -1.05034 D19 -3.10594 -0.00005 0.00000 0.04639 0.04646 -3.05948 D20 -2.99268 -0.00018 0.00000 -0.00930 -0.00917 -3.00185 D21 -0.04992 -0.00026 0.00000 -0.04132 -0.04094 -0.09086 D22 -0.95651 -0.00012 0.00000 -0.01909 -0.01883 -0.97534 D23 1.98625 -0.00019 0.00000 -0.05110 -0.05060 1.93565 D24 0.54587 -0.00014 0.00000 0.01943 0.01923 0.56510 D25 -2.79456 -0.00021 0.00000 -0.01259 -0.01254 -2.80710 D26 2.77912 0.00008 0.00000 0.07324 0.07341 2.85253 D27 -1.49768 0.00029 0.00000 0.08684 0.08686 -1.41081 D28 0.62783 0.00041 0.00000 0.08356 0.08391 0.71174 D29 -1.29767 0.00007 0.00000 0.06981 0.06985 -1.22781 D30 0.70872 0.00028 0.00000 0.08340 0.08331 0.79203 D31 2.83423 0.00039 0.00000 0.08013 0.08035 2.91458 D32 0.67636 0.00022 0.00000 0.07455 0.07440 0.75076 D33 2.68275 0.00043 0.00000 0.08815 0.08786 2.77060 D34 -1.47493 0.00055 0.00000 0.08487 0.08490 -1.39003 D35 0.24756 -0.00021 0.00000 -0.08431 -0.08455 0.16301 D36 1.98924 -0.00013 0.00000 -0.06256 -0.06295 1.92629 D37 -1.63423 -0.00007 0.00000 -0.05938 -0.05942 -1.69365 D38 -1.57480 -0.00025 0.00000 -0.07939 -0.07925 -1.65405 D39 0.16688 -0.00017 0.00000 -0.05764 -0.05765 0.10923 D40 2.82659 -0.00011 0.00000 -0.05446 -0.05412 2.77247 D41 1.95223 -0.00063 0.00000 -0.05573 -0.05603 1.89620 D42 -2.58928 -0.00054 0.00000 -0.03398 -0.03442 -2.62370 D43 0.07044 -0.00048 0.00000 -0.03080 -0.03090 0.03954 Item Value Threshold Converged? Maximum Force 0.012817 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.139859 0.001800 NO RMS Displacement 0.044787 0.001200 NO Predicted change in Energy=-1.223016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455861 -0.570704 -0.150194 2 6 0 0.902086 -0.821288 -0.233343 3 6 0 -0.133901 1.853609 -0.009265 4 6 0 -0.959360 0.741678 -0.029323 5 1 0 -1.140156 -1.395849 0.041232 6 1 0 -1.998771 0.871920 0.268586 7 1 0 -0.548925 2.833020 0.215351 8 1 0 1.271973 -1.843289 -0.227311 9 6 0 1.307236 1.382379 1.747864 10 1 0 2.021257 2.135454 1.426913 11 1 0 0.538467 1.723074 2.430990 12 6 0 1.648389 0.030831 1.686574 13 1 0 2.657851 -0.265268 1.416165 14 1 0 1.110190 -0.680825 2.303415 15 1 0 0.794914 1.875457 -0.566804 16 1 0 1.556776 -0.111400 -0.725654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383375 0.000000 3 C 2.449655 2.877247 0.000000 4 C 1.410839 2.439153 1.384982 0.000000 5 H 1.088930 2.139221 3.402069 2.146319 0.000000 6 H 2.153395 3.396153 2.125713 1.089077 2.435505 7 H 3.424561 3.957364 1.087173 2.145236 4.273548 8 H 2.147284 1.086894 3.961196 3.420540 2.467931 9 C 3.244328 2.990899 2.320869 2.950652 4.076871 10 H 3.993327 3.570898 2.605138 3.598237 4.938091 11 H 3.593412 3.701982 2.534553 3.042986 4.272751 12 C 2.857171 2.229161 3.061853 3.201556 3.538157 13 H 3.498853 2.472397 3.783566 4.023381 4.194463 14 H 2.912874 2.549153 3.649603 3.427567 3.269983 15 H 2.778795 2.719396 1.083524 2.156808 3.849110 16 H 2.143086 1.083941 2.689398 2.746554 3.084050 6 7 8 9 10 6 H 0.000000 7 H 2.439427 0.000000 8 H 4.279723 5.037806 0.000000 9 C 3.657665 2.810390 3.782525 0.000000 10 H 4.370225 2.925802 4.373588 1.086258 0.000000 11 H 3.440644 2.706189 4.508163 1.083392 1.837633 12 C 4.002486 3.852915 2.704990 1.395286 2.153112 13 H 4.928921 4.617874 2.666800 2.156137 2.483714 14 H 4.027056 4.411325 2.789636 2.145758 3.087025 15 H 3.083770 1.826088 3.764560 2.421423 2.355085 16 H 3.820647 3.740198 1.824526 2.900334 3.146051 11 12 13 14 15 11 H 0.000000 12 C 2.156332 0.000000 13 H 3.078176 1.086191 0.000000 14 H 2.474242 1.084715 1.831708 0.000000 15 H 3.012599 3.034597 3.461995 3.856441 0.000000 16 H 3.790336 2.418153 2.413179 3.114312 2.133839 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 1.269852 -0.795272 -0.267823 2 6 0 0.330602 -1.431023 0.524235 3 6 0 0.562464 1.436018 0.454502 4 6 0 1.373062 0.611223 -0.307615 5 1 0 1.795285 -1.364006 -1.033481 6 1 0 1.953262 1.065174 -1.109727 7 1 0 0.584245 2.511765 0.298808 8 1 0 0.203709 -2.508883 0.465461 9 6 0 -1.570259 0.770155 -0.173630 10 1 0 -2.025182 1.247455 0.689612 11 1 0 -1.471631 1.389739 -1.056879 12 6 0 -1.581926 -0.620640 -0.284881 13 1 0 -2.131220 -1.220868 0.434712 14 1 0 -1.454032 -1.076003 -1.261044 15 1 0 0.207009 1.129707 1.431154 16 1 0 0.035787 -0.996846 1.472656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3324252 3.4480252 2.2505334 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7148266613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.003241 -0.000003 -0.025358 Ang= -2.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543304079 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0104 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 -0.003183438 0.003736787 -0.000680363 2 6 0.000202744 -0.000144447 0.000633665 3 6 -0.000407673 -0.002215993 0.000285886 4 6 0.003195494 0.001080185 0.000208472 5 1 0.000743642 -0.000396891 0.000472476 6 1 -0.000216595 -0.001189896 -0.000210724 7 1 0.000097002 0.000034969 -0.000003556 8 1 -0.000321702 -0.000492457 -0.000007492 9 6 0.000946213 -0.008444195 -0.000717233 10 1 -0.000118431 0.000274323 0.000623002 11 1 0.000104892 -0.000030125 0.000115518 12 6 -0.001752833 0.008234315 0.000245409 13 1 0.000034607 0.000542292 -0.000313955 14 1 0.000427647 -0.000298125 -0.000030110 15 1 -0.000305817 -0.000497357 -0.000646767 16 1 0.000554248 -0.000193385 0.000025773 ------------------------------------------------------------------- Cartesian Forces: Max 0.008444195 RMS 0.001991264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008201917 RMS 0.001032268 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 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 --- -0.03967 -0.00345 0.00997 0.01176 0.01391 Eigenvalues --- 0.01680 0.02165 0.02552 0.03336 0.03595 Eigenvalues --- 0.03701 0.03928 0.04557 0.04923 0.05175 Eigenvalues --- 0.05443 0.05735 0.06244 0.06310 0.06963 Eigenvalues --- 0.07771 0.08459 0.08688 0.09607 0.11533 Eigenvalues --- 0.13900 0.17811 0.19070 0.28531 0.28773 Eigenvalues --- 0.28914 0.28972 0.29196 0.29333 0.29442 Eigenvalues --- 0.29699 0.29819 0.29837 0.31272 0.33104 Eigenvalues --- 0.37026 0.40917 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 -0.57801 -0.56745 -0.22379 -0.18296 0.17400 D3 D42 D25 A9 A19 1 -0.17345 0.15888 0.15797 0.12065 0.11144 RFO step: Lambda0=7.531234028D-06 Lambda=-4.35754167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07757325 RMS(Int)= 0.00337650 Iteration 2 RMS(Cart)= 0.00386334 RMS(Int)= 0.00102291 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00102289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 0.00040 0.00000 0.00450 0.00492 2.61911 R2 2.66610 -0.00340 0.00000 -0.02852 -0.02816 2.63794 R3 2.05778 -0.00008 0.00000 -0.00128 -0.00128 2.05650 R4 2.05393 0.00035 0.00000 0.00227 0.00227 2.05620 R5 4.21250 -0.00010 0.00000 0.07027 0.07011 4.28261 R6 2.04835 0.00020 0.00000 0.00025 0.00025 2.04861 R7 2.61724 -0.00272 0.00000 -0.01406 -0.01409 2.60315 R8 2.05446 -0.00001 0.00000 0.00036 0.00036 2.05482 R9 4.38581 -0.00004 0.00000 -0.11862 -0.11870 4.26710 R10 2.04756 0.00006 0.00000 0.00155 0.00155 2.04911 R11 2.05806 0.00001 0.00000 0.00140 0.00140 2.05946 R12 2.05273 -0.00007 0.00000 0.00130 0.00130 2.05403 R13 2.04732 -0.00001 0.00000 0.00311 0.00311 2.05043 R14 2.63671 -0.00820 0.00000 -0.07221 -0.07257 2.56414 R15 2.05260 -0.00004 0.00000 0.00023 0.00023 2.05283 R16 2.04981 -0.00003 0.00000 -0.00031 -0.00031 2.04950 A1 2.12230 -0.00034 0.00000 0.00494 0.00523 2.12753 A2 2.08308 -0.00066 0.00000 -0.02949 -0.02984 2.05323 A3 2.05505 0.00092 0.00000 0.02983 0.02943 2.08449 A4 2.09908 -0.00005 0.00000 0.00434 0.00419 2.10327 A5 1.77994 -0.00023 0.00000 -0.00500 -0.00731 1.77263 A6 2.09619 0.00010 0.00000 0.00524 0.00528 2.10147 A7 1.81391 0.00036 0.00000 0.01951 0.02126 1.83517 A8 1.99631 -0.00004 0.00000 0.00092 0.00100 1.99731 A9 1.50938 -0.00014 0.00000 -0.03980 -0.03978 1.46960 A10 2.09294 -0.00012 0.00000 0.00900 0.00880 2.10174 A11 1.79061 -0.00009 0.00000 -0.01490 -0.01622 1.77439 A12 2.11723 -0.00012 0.00000 -0.02577 -0.02602 2.09121 A13 1.83748 -0.00005 0.00000 -0.00772 -0.00619 1.83129 A14 1.99916 0.00013 0.00000 -0.00206 -0.00258 1.99658 A15 1.43173 0.00047 0.00000 0.06937 0.06926 1.50099 A16 2.13573 -0.00004 0.00000 -0.00671 -0.00699 2.12874 A17 2.06608 -0.00122 0.00000 -0.03503 -0.03538 2.03071 A18 2.05879 0.00126 0.00000 0.03328 0.03295 2.09174 A19 1.61451 -0.00004 0.00000 -0.01753 -0.01623 1.59828 A20 1.54371 -0.00011 0.00000 0.03014 0.03221 1.57592 A21 1.89151 0.00041 0.00000 0.02601 0.02156 1.91307 A22 2.02052 -0.00014 0.00000 -0.02924 -0.02947 1.99106 A23 2.09191 -0.00017 0.00000 0.01885 0.01899 2.11090 A24 2.10112 0.00020 0.00000 -0.00718 -0.00757 2.09355 A25 1.90313 0.00027 0.00000 0.00620 0.00161 1.90474 A26 1.56332 -0.00007 0.00000 0.03470 0.03678 1.60010 A27 1.64373 -0.00016 0.00000 -0.04232 -0.04096 1.60277 A28 2.09697 -0.00015 0.00000 0.00212 0.00168 2.09865 A29 2.08199 0.00008 0.00000 -0.00394 -0.00328 2.07871 A30 2.00848 0.00005 0.00000 0.00273 0.00294 2.01141 D1 3.03623 -0.00012 0.00000 -0.01168 -0.01320 3.02304 D2 1.04429 -0.00038 0.00000 -0.03471 -0.03672 1.00758 D3 -0.57705 -0.00011 0.00000 0.01398 0.01332 -0.56373 D4 0.12740 0.00019 0.00000 -0.04210 -0.04230 0.08510 D5 -1.86454 -0.00007 0.00000 -0.06513 -0.06582 -1.93036 D6 2.79730 0.00020 0.00000 -0.01644 -0.01578 2.78152 D7 0.01937 0.00020 0.00000 -0.00669 -0.00623 0.01314 D8 -2.89070 0.00008 0.00000 0.03179 0.03202 -2.85867 D9 2.93179 -0.00030 0.00000 0.01571 0.01574 2.94753 D10 0.02172 -0.00042 0.00000 0.05419 0.05400 0.07572 D11 -1.01758 0.00019 0.00000 0.14367 0.14278 -0.87480 D12 3.13770 0.00033 0.00000 0.12615 0.12525 -3.02023 D13 1.12857 0.00029 0.00000 0.12184 0.12149 1.25006 D14 3.07173 0.00020 0.00000 0.13253 0.13202 -3.07943 D15 0.94383 0.00034 0.00000 0.11501 0.11450 1.05833 D16 -1.06530 0.00030 0.00000 0.11070 0.11074 -0.95456 D17 1.07756 0.00025 0.00000 0.14044 0.14028 1.21783 D18 -1.05034 0.00039 0.00000 0.12292 0.12275 -0.92759 D19 -3.05948 0.00035 0.00000 0.11861 0.11899 -2.94049 D20 -3.00185 0.00015 0.00000 -0.03424 -0.03275 -3.03460 D21 -0.09086 -0.00005 0.00000 -0.08115 -0.08110 -0.17197 D22 -0.97534 -0.00005 0.00000 -0.05044 -0.04818 -1.02351 D23 1.93565 -0.00025 0.00000 -0.09735 -0.09653 1.83912 D24 0.56510 0.00042 0.00000 0.01774 0.01843 0.58352 D25 -2.80710 0.00023 0.00000 -0.02917 -0.02993 -2.83702 D26 2.85253 0.00037 0.00000 0.17314 0.17320 3.02572 D27 -1.41081 0.00023 0.00000 0.14510 0.14473 -1.26608 D28 0.71174 0.00047 0.00000 0.15318 0.15376 0.86549 D29 -1.22781 0.00017 0.00000 0.17225 0.17234 -1.05547 D30 0.79203 0.00002 0.00000 0.14421 0.14388 0.93591 D31 2.91458 0.00026 0.00000 0.15229 0.15290 3.06748 D32 0.75076 0.00041 0.00000 0.18683 0.18688 0.93763 D33 2.77060 0.00026 0.00000 0.15879 0.15841 2.92902 D34 -1.39003 0.00050 0.00000 0.16687 0.16744 -1.22260 D35 0.16301 -0.00006 0.00000 -0.15338 -0.15394 0.00906 D36 1.92629 -0.00005 0.00000 -0.10506 -0.10595 1.82034 D37 -1.69365 -0.00009 0.00000 -0.10221 -0.10205 -1.79570 D38 -1.65405 -0.00021 0.00000 -0.15818 -0.15792 -1.81198 D39 0.10923 -0.00020 0.00000 -0.10986 -0.10992 -0.00070 D40 2.77247 -0.00024 0.00000 -0.10701 -0.10603 2.66644 D41 1.89620 0.00016 0.00000 -0.10232 -0.10315 1.79305 D42 -2.62370 0.00017 0.00000 -0.05399 -0.05515 -2.67885 D43 0.03954 0.00013 0.00000 -0.05114 -0.05125 -0.01171 Item Value Threshold Converged? Maximum Force 0.008202 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.264051 0.001800 NO RMS Displacement 0.077681 0.001200 NO Predicted change in Energy=-2.572830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481825 -0.546960 -0.137328 2 6 0 0.867005 -0.849341 -0.238086 3 6 0 -0.072068 1.840418 -0.015233 4 6 0 -0.936355 0.767780 -0.021129 5 1 0 -1.171405 -1.369149 0.043719 6 1 0 -1.962616 0.896232 0.322369 7 1 0 -0.442336 2.844798 0.175782 8 1 0 1.204323 -1.883612 -0.216961 9 6 0 1.241954 1.358212 1.756667 10 1 0 1.899588 2.194685 1.534677 11 1 0 0.429006 1.601546 2.432845 12 6 0 1.683789 0.078837 1.661200 13 1 0 2.707012 -0.125538 1.359018 14 1 0 1.221280 -0.686145 2.275316 15 1 0 0.837844 1.802921 -0.603836 16 1 0 1.546967 -0.165884 -0.733825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385976 0.000000 3 C 2.425362 2.857679 0.000000 4 C 1.395938 2.431926 1.377526 0.000000 5 H 1.088253 2.122435 3.393131 2.150795 0.000000 6 H 2.118223 3.371631 2.140008 1.089817 2.415701 7 H 3.406409 3.941107 1.087366 2.144022 4.278590 8 H 2.153155 1.088093 3.941861 3.413318 2.444732 9 C 3.191913 2.998819 2.258053 2.873012 4.024548 10 H 3.997918 3.670832 2.532815 3.535416 4.935065 11 H 3.471524 3.651379 2.510223 2.929397 4.134521 12 C 2.883783 2.266260 2.999437 3.189048 3.586786 13 H 3.547580 2.541703 3.671081 3.997117 4.280034 14 H 2.956483 2.543488 3.647312 3.470296 3.342373 15 H 2.735159 2.677521 1.084342 2.135145 3.810306 16 H 2.148726 1.084075 2.676358 2.747099 3.072778 6 7 8 9 10 6 H 0.000000 7 H 2.475813 0.000000 8 H 4.248284 5.022310 0.000000 9 C 3.541172 2.746992 3.795530 0.000000 10 H 4.251152 2.784573 4.492676 1.086945 0.000000 11 H 3.266715 2.720155 4.446225 1.085041 1.822398 12 C 3.969492 3.791755 2.758366 1.356883 2.130584 13 H 4.891224 4.487910 2.798679 2.122742 2.462971 14 H 4.056490 4.432067 2.765079 2.109223 3.050874 15 H 3.085857 1.825424 3.724850 2.435784 2.419507 16 H 3.815862 3.721413 1.826238 2.935719 3.292829 11 12 13 14 15 11 H 0.000000 12 C 2.118622 0.000000 13 H 3.053725 1.086310 0.000000 14 H 2.426118 1.084551 1.833380 0.000000 15 H 3.070689 2.969591 3.326490 3.825178 0.000000 16 H 3.794923 2.411379 2.393182 3.071103 2.096650 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 1.324728 -0.680226 -0.292482 2 6 0 0.460554 -1.425817 0.493792 3 6 0 0.428103 1.431677 0.493844 4 6 0 1.300907 0.715505 -0.295390 5 1 0 1.894888 -1.206923 -1.055242 6 1 0 1.809535 1.206263 -1.124941 7 1 0 0.361411 2.512924 0.399926 8 1 0 0.422158 -2.509018 0.398144 9 6 0 -1.570627 0.661446 -0.220739 10 1 0 -2.094115 1.209424 0.558447 11 1 0 -1.457087 1.211701 -1.148985 12 6 0 -1.558373 -0.695338 -0.231650 13 1 0 -2.074795 -1.253430 0.544179 14 1 0 -1.445249 -1.214223 -1.177278 15 1 0 0.142496 1.048186 1.467066 16 1 0 0.129000 -1.048383 1.454434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913265 3.4955703 2.2895688 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2090542311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 -0.004347 -0.001033 -0.034606 Ang= -4.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542480117 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0098 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 0.008336612 -0.011351119 -0.003982518 2 6 -0.000822294 0.001084544 -0.000453687 3 6 0.002001411 0.004221594 -0.001521122 4 6 -0.008406220 0.000764682 0.003134072 5 1 -0.001776023 0.001280315 0.001962937 6 1 -0.000180800 0.003244657 -0.001862158 7 1 0.000054595 -0.000294731 0.000986137 8 1 -0.000762064 0.000424377 0.000000199 9 6 -0.009862092 0.029136465 0.004113580 10 1 0.000304739 -0.000449843 -0.001448515 11 1 0.000210991 -0.000013367 0.000093132 12 6 0.009380599 -0.025777776 0.000501762 13 1 -0.000087673 -0.000864158 -0.000729534 14 1 0.000849838 -0.001668500 -0.001160616 15 1 0.000317337 0.000828770 0.000332306 16 1 0.000441045 -0.000565910 0.000034026 ------------------------------------------------------------------- Cartesian Forces: Max 0.029136465 RMS 0.006569872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029466632 RMS 0.003508213 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 19 20 22 23 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 --- -0.04036 0.00016 0.00183 0.01116 0.01419 Eigenvalues --- 0.01540 0.01822 0.02527 0.03310 0.03578 Eigenvalues --- 0.03623 0.03949 0.04569 0.04816 0.05175 Eigenvalues --- 0.05337 0.05773 0.06266 0.06421 0.06917 Eigenvalues --- 0.07787 0.08450 0.08746 0.09851 0.11370 Eigenvalues --- 0.13954 0.18600 0.19366 0.28567 0.28776 Eigenvalues --- 0.28937 0.29022 0.29206 0.29376 0.29503 Eigenvalues --- 0.29764 0.29836 0.29882 0.31682 0.33915 Eigenvalues --- 0.39617 0.48559 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D3 1 0.59922 0.55096 0.19056 0.18468 0.17649 D24 D42 D25 A9 A19 1 -0.17012 -0.16511 -0.16503 -0.11651 -0.11332 RFO step: Lambda0=5.165505610D-05 Lambda=-2.86441074D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01763055 RMS(Int)= 0.00024817 Iteration 2 RMS(Cart)= 0.00022175 RMS(Int)= 0.00010164 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61911 -0.00051 0.00000 -0.00433 -0.00433 2.61478 R2 2.63794 0.01118 0.00000 0.02290 0.02293 2.66087 R3 2.05650 0.00048 0.00000 0.00143 0.00143 2.05793 R4 2.05620 -0.00064 0.00000 -0.00171 -0.00171 2.05449 R5 4.28261 0.00069 0.00000 0.02283 0.02279 4.30540 R6 2.04861 -0.00009 0.00000 -0.00035 -0.00035 2.04826 R7 2.60315 0.00586 0.00000 0.01094 0.01098 2.61412 R8 2.05482 -0.00012 0.00000 -0.00024 -0.00024 2.05459 R9 4.26710 0.00035 0.00000 0.02410 0.02412 4.29122 R10 2.04911 0.00006 0.00000 -0.00066 -0.00066 2.04845 R11 2.05946 -0.00003 0.00000 -0.00148 -0.00148 2.05798 R12 2.05403 0.00013 0.00000 -0.00104 -0.00104 2.05299 R13 2.05043 -0.00010 0.00000 -0.00121 -0.00121 2.04922 R14 2.56414 0.02947 0.00000 0.05824 0.05821 2.62234 R15 2.05283 0.00028 0.00000 -0.00023 -0.00023 2.05260 R16 2.04950 0.00016 0.00000 -0.00066 -0.00066 2.04885 A1 2.12753 0.00129 0.00000 0.00309 0.00301 2.13054 A2 2.05323 0.00172 0.00000 0.01319 0.01294 2.06617 A3 2.08449 -0.00300 0.00000 -0.02232 -0.02247 2.06202 A4 2.10327 -0.00027 0.00000 -0.00652 -0.00652 2.09676 A5 1.77263 0.00135 0.00000 0.00719 0.00724 1.77987 A6 2.10147 0.00004 0.00000 0.00477 0.00472 2.10619 A7 1.83517 -0.00097 0.00000 -0.01094 -0.01097 1.82419 A8 1.99731 -0.00002 0.00000 0.00105 0.00109 1.99840 A9 1.46960 0.00016 0.00000 0.00688 0.00683 1.47643 A10 2.10174 0.00017 0.00000 -0.00210 -0.00213 2.09961 A11 1.77439 0.00107 0.00000 0.00834 0.00842 1.78281 A12 2.09121 0.00005 0.00000 0.00624 0.00627 2.09748 A13 1.83129 -0.00097 0.00000 -0.00239 -0.00245 1.82884 A14 1.99658 -0.00007 0.00000 0.00073 0.00066 1.99725 A15 1.50099 -0.00056 0.00000 -0.01724 -0.01722 1.48377 A16 2.12874 -0.00013 0.00000 -0.00097 -0.00097 2.12777 A17 2.03071 0.00327 0.00000 0.02884 0.02874 2.05945 A18 2.09174 -0.00294 0.00000 -0.02107 -0.02131 2.07043 A19 1.59828 0.00033 0.00000 -0.00629 -0.00639 1.59189 A20 1.57592 0.00131 0.00000 0.01422 0.01419 1.59011 A21 1.91307 -0.00222 0.00000 -0.00851 -0.00851 1.90457 A22 1.99106 0.00023 0.00000 0.01183 0.01186 2.00292 A23 2.11090 0.00037 0.00000 -0.00721 -0.00730 2.10360 A24 2.09355 -0.00026 0.00000 -0.00298 -0.00294 2.09061 A25 1.90474 -0.00106 0.00000 -0.00209 -0.00205 1.90270 A26 1.60010 -0.00004 0.00000 -0.00641 -0.00641 1.59369 A27 1.60277 -0.00042 0.00000 -0.01877 -0.01869 1.58408 A28 2.09865 0.00072 0.00000 0.00229 0.00220 2.10085 A29 2.07871 0.00083 0.00000 0.01358 0.01345 2.09216 A30 2.01141 -0.00093 0.00000 -0.00418 -0.00438 2.00703 D1 3.02304 0.00054 0.00000 -0.01002 -0.01011 3.01293 D2 1.00758 0.00089 0.00000 0.00175 0.00167 1.00925 D3 -0.56373 -0.00010 0.00000 -0.01155 -0.01168 -0.57541 D4 0.08510 0.00082 0.00000 0.02642 0.02655 0.11165 D5 -1.93036 0.00117 0.00000 0.03820 0.03832 -1.89204 D6 2.78152 0.00018 0.00000 0.02489 0.02497 2.80649 D7 0.01314 -0.00046 0.00000 -0.00477 -0.00477 0.00836 D8 -2.85867 -0.00086 0.00000 -0.02976 -0.03025 -2.88893 D9 2.94753 -0.00020 0.00000 -0.03777 -0.03734 2.91019 D10 0.07572 -0.00060 0.00000 -0.06276 -0.06282 0.01290 D11 -0.87480 0.00040 0.00000 0.00340 0.00338 -0.87143 D12 -3.02023 -0.00008 0.00000 0.00422 0.00425 -3.01599 D13 1.25006 0.00086 0.00000 0.00963 0.00961 1.25967 D14 -3.07943 0.00049 0.00000 0.01223 0.01221 -3.06722 D15 1.05833 0.00000 0.00000 0.01305 0.01308 1.07140 D16 -0.95456 0.00095 0.00000 0.01845 0.01844 -0.93613 D17 1.21783 0.00048 0.00000 0.00950 0.00951 1.22734 D18 -0.92759 -0.00001 0.00000 0.01032 0.01038 -0.91721 D19 -2.94049 0.00094 0.00000 0.01573 0.01574 -2.92475 D20 -3.03460 -0.00033 0.00000 0.00015 0.00026 -3.03435 D21 -0.17197 0.00104 0.00000 0.03359 0.03343 -0.13854 D22 -1.02351 -0.00066 0.00000 0.00229 0.00236 -1.02116 D23 1.83912 0.00070 0.00000 0.03573 0.03553 1.87465 D24 0.58352 -0.00068 0.00000 -0.01169 -0.01157 0.57195 D25 -2.83702 0.00068 0.00000 0.02175 0.02160 -2.81542 D26 3.02572 -0.00072 0.00000 -0.01592 -0.01589 3.00983 D27 -1.26608 -0.00043 0.00000 -0.00373 -0.00372 -1.26980 D28 0.86549 -0.00067 0.00000 -0.00289 -0.00291 0.86258 D29 -1.05547 -0.00044 0.00000 -0.01535 -0.01535 -1.07082 D30 0.93591 -0.00016 0.00000 -0.00316 -0.00318 0.93273 D31 3.06748 -0.00039 0.00000 -0.00233 -0.00237 3.06511 D32 0.93763 -0.00069 0.00000 -0.01919 -0.01914 0.91849 D33 2.92902 -0.00041 0.00000 -0.00700 -0.00697 2.92205 D34 -1.22260 -0.00064 0.00000 -0.00617 -0.00616 -1.22876 D35 0.00906 -0.00048 0.00000 -0.00203 -0.00200 0.00706 D36 1.82034 -0.00089 0.00000 -0.01041 -0.01039 1.80995 D37 -1.79570 0.00033 0.00000 0.01605 0.01613 -1.77957 D38 -1.81198 0.00048 0.00000 0.01580 0.01576 -1.79621 D39 -0.00070 0.00007 0.00000 0.00742 0.00738 0.00668 D40 2.66644 0.00129 0.00000 0.03388 0.03390 2.70034 D41 1.79305 -0.00044 0.00000 0.00866 0.00866 1.80172 D42 -2.67885 -0.00086 0.00000 0.00028 0.00027 -2.67858 D43 -0.01171 0.00036 0.00000 0.02675 0.02679 0.01508 Item Value Threshold Converged? Maximum Force 0.029467 0.000450 NO RMS Force 0.003508 0.000300 NO Maximum Displacement 0.078244 0.001800 NO RMS Displacement 0.017613 0.001200 NO Predicted change in Energy=-1.442139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478659 -0.558493 -0.145610 2 6 0 0.868956 -0.857096 -0.242298 3 6 0 -0.081196 1.845776 -0.014733 4 6 0 -0.944677 0.765127 -0.029299 5 1 0 -1.174396 -1.368660 0.067742 6 1 0 -1.977304 0.918147 0.280964 7 1 0 -0.459041 2.847285 0.175808 8 1 0 1.202504 -1.891363 -0.210336 9 6 0 1.241826 1.376245 1.770139 10 1 0 1.897589 2.209112 1.532309 11 1 0 0.436441 1.613912 2.456287 12 6 0 1.696774 0.069282 1.667487 13 1 0 2.716579 -0.134160 1.353781 14 1 0 1.236293 -0.711122 2.262824 15 1 0 0.839785 1.815080 -0.585606 16 1 0 1.550689 -0.180273 -0.744266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383682 0.000000 3 C 2.440413 2.874038 0.000000 4 C 1.408074 2.442589 1.383335 0.000000 5 H 1.089008 2.129110 3.396246 2.148309 0.000000 6 H 2.146711 3.395067 2.131469 1.089034 2.433024 7 H 3.420968 3.957377 1.087241 2.147858 4.277570 8 H 2.146401 1.087191 3.956306 3.420541 2.449530 9 C 3.220772 3.029316 2.270818 2.896936 4.033706 10 H 4.015171 3.689031 2.537901 3.549956 4.937863 11 H 3.510929 3.684470 2.535281 2.967501 4.146767 12 C 2.900678 2.278320 3.024396 3.215672 3.587545 13 H 3.554965 2.546334 3.690599 4.015772 4.279903 14 H 2.960559 2.536116 3.668893 3.491386 3.325984 15 H 2.750590 2.694297 1.083995 2.143872 3.823610 16 H 2.149347 1.083892 2.701878 2.762574 3.081836 6 7 8 9 10 6 H 0.000000 7 H 2.457185 0.000000 8 H 4.271521 5.036331 0.000000 9 C 3.576351 2.756592 3.821138 0.000000 10 H 4.271679 2.793038 4.509307 1.086395 0.000000 11 H 3.322993 2.742933 4.470423 1.084403 1.828374 12 C 4.017694 3.819679 2.759466 1.387684 2.153479 13 H 4.928572 4.512339 2.797615 2.151645 2.488683 14 H 4.112115 4.460052 2.740553 2.144731 3.082001 15 H 3.080816 1.825418 3.743009 2.429763 2.399953 16 H 3.834626 3.748555 1.825964 2.973277 3.318477 11 12 13 14 15 11 H 0.000000 12 C 2.143951 0.000000 13 H 3.077386 1.086187 0.000000 14 H 2.466369 1.084204 1.830434 0.000000 15 H 3.075105 2.976352 3.329132 3.827855 0.000000 16 H 3.834604 2.429027 2.400672 3.069729 2.124145 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 1.329601 -0.691274 -0.290525 2 6 0 0.464157 -1.434068 0.492954 3 6 0 0.433867 1.439810 0.491627 4 6 0 1.312174 0.716685 -0.295317 5 1 0 1.879809 -1.200882 -1.080151 6 1 0 1.840188 1.231765 -1.096497 7 1 0 0.373478 2.521055 0.394895 8 1 0 0.421485 -2.515037 0.384938 9 6 0 -1.583619 0.680546 -0.222432 10 1 0 -2.093602 1.223205 0.568576 11 1 0 -1.482291 1.225313 -1.154574 12 6 0 -1.570404 -0.707055 -0.230066 13 1 0 -2.075883 -1.265363 0.552613 14 1 0 -1.444842 -1.240748 -1.165430 15 1 0 0.128804 1.058477 1.459390 16 1 0 0.138204 -1.065647 1.458792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3336021 3.4570695 2.2558182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9113906744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000263 -0.000471 0.000599 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543831124 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0103 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 0.000705602 -0.000187800 0.000381206 2 6 -0.000379634 0.000794107 -0.000030839 3 6 0.000193503 -0.000800946 -0.000818361 4 6 0.000268923 -0.000045560 0.000271418 5 1 -0.000424973 0.000319679 0.000175418 6 1 -0.000249461 -0.000177083 -0.000590571 7 1 -0.000139661 -0.000207573 0.000656035 8 1 -0.000163977 -0.000080596 -0.000048316 9 6 -0.000137469 -0.001087995 0.000688542 10 1 0.000593060 -0.000636392 -0.000504876 11 1 -0.000142075 -0.000142083 -0.000207314 12 6 -0.000687434 0.001215576 0.000368464 13 1 -0.000062199 0.000395668 -0.000733434 14 1 0.000168579 0.000202265 0.000289615 15 1 0.000279346 0.000457766 0.000097153 16 1 0.000177869 -0.000019033 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215576 RMS 0.000462641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969645 RMS 0.000313542 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 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 --- -0.04190 0.00066 0.00920 0.01167 0.01442 Eigenvalues --- 0.01705 0.01761 0.02512 0.03287 0.03628 Eigenvalues --- 0.03648 0.04021 0.04559 0.04813 0.05136 Eigenvalues --- 0.05445 0.05777 0.06285 0.06378 0.06926 Eigenvalues --- 0.07776 0.08430 0.08756 0.09828 0.11666 Eigenvalues --- 0.13872 0.18602 0.19344 0.28569 0.28776 Eigenvalues --- 0.28958 0.29045 0.29210 0.29376 0.29513 Eigenvalues --- 0.29795 0.29840 0.29893 0.31874 0.33922 Eigenvalues --- 0.39790 0.50044 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 -0.60335 -0.54692 -0.20218 -0.19289 0.18206 D3 D42 D25 R14 A15 1 -0.16067 0.15835 0.15702 0.11513 0.11143 RFO step: Lambda0=5.182358445D-07 Lambda=-1.41325345D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01400563 RMS(Int)= 0.00013477 Iteration 2 RMS(Cart)= 0.00014106 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61478 -0.00053 0.00000 -0.00221 -0.00220 2.61258 R2 2.66087 -0.00077 0.00000 -0.00407 -0.00407 2.65681 R3 2.05793 0.00007 0.00000 0.00061 0.00061 2.05854 R4 2.05449 0.00002 0.00000 0.00055 0.00055 2.05505 R5 4.30540 -0.00012 0.00000 -0.02610 -0.02608 4.27932 R6 2.04826 0.00010 0.00000 0.00066 0.00066 2.04891 R7 2.61412 -0.00032 0.00000 -0.00111 -0.00112 2.61300 R8 2.05459 -0.00003 0.00000 0.00002 0.00002 2.05461 R9 4.29122 -0.00015 0.00000 0.01568 0.01566 4.30688 R10 2.04845 0.00017 0.00000 0.00018 0.00018 2.04864 R11 2.05798 0.00004 0.00000 -0.00008 -0.00008 2.05790 R12 2.05299 -0.00002 0.00000 -0.00016 -0.00016 2.05283 R13 2.04922 -0.00006 0.00000 -0.00059 -0.00059 2.04864 R14 2.62234 -0.00197 0.00000 -0.00433 -0.00434 2.61801 R15 2.05260 0.00008 0.00000 0.00022 0.00022 2.05282 R16 2.04885 -0.00006 0.00000 0.00005 0.00005 2.04890 A1 2.13054 -0.00024 0.00000 -0.00211 -0.00210 2.12844 A2 2.06617 0.00070 0.00000 0.00607 0.00605 2.07222 A3 2.06202 -0.00044 0.00000 -0.00544 -0.00545 2.05656 A4 2.09676 -0.00014 0.00000 -0.00312 -0.00314 2.09362 A5 1.77987 0.00026 0.00000 0.00552 0.00553 1.78540 A6 2.10619 0.00007 0.00000 -0.00074 -0.00080 2.10539 A7 1.82419 -0.00003 0.00000 -0.00336 -0.00335 1.82085 A8 1.99840 0.00002 0.00000 -0.00148 -0.00149 1.99691 A9 1.47643 -0.00011 0.00000 0.01079 0.01078 1.48720 A10 2.09961 -0.00017 0.00000 -0.00377 -0.00379 2.09582 A11 1.78281 0.00030 0.00000 0.00329 0.00326 1.78606 A12 2.09748 0.00030 0.00000 0.00985 0.00982 2.10730 A13 1.82884 -0.00028 0.00000 -0.00319 -0.00315 1.82569 A14 1.99725 0.00001 0.00000 0.00075 0.00067 1.99792 A15 1.48377 -0.00030 0.00000 -0.01499 -0.01497 1.46879 A16 2.12777 -0.00027 0.00000 0.00354 0.00350 2.13127 A17 2.05945 -0.00013 0.00000 0.00011 0.00006 2.05950 A18 2.07043 0.00041 0.00000 0.00006 0.00002 2.07045 A19 1.59189 -0.00001 0.00000 -0.00383 -0.00386 1.58803 A20 1.59011 0.00012 0.00000 -0.00025 -0.00021 1.58990 A21 1.90457 -0.00008 0.00000 -0.00243 -0.00252 1.90205 A22 2.00292 0.00038 0.00000 0.00937 0.00937 2.01229 A23 2.10360 -0.00044 0.00000 -0.01106 -0.01109 2.09252 A24 2.09061 0.00008 0.00000 0.00526 0.00527 2.09588 A25 1.90270 0.00001 0.00000 0.00360 0.00353 1.90623 A26 1.59369 -0.00017 0.00000 -0.01252 -0.01251 1.58117 A27 1.58408 0.00017 0.00000 0.01398 0.01396 1.59805 A28 2.10085 -0.00017 0.00000 -0.00559 -0.00560 2.09525 A29 2.09216 -0.00003 0.00000 0.00128 0.00121 2.09337 A30 2.00703 0.00022 0.00000 0.00236 0.00241 2.00944 D1 3.01293 0.00014 0.00000 0.00204 0.00201 3.01494 D2 1.00925 0.00006 0.00000 0.00377 0.00374 1.01299 D3 -0.57541 0.00001 0.00000 -0.01213 -0.01214 -0.58755 D4 0.11165 0.00010 0.00000 0.00990 0.00991 0.12156 D5 -1.89204 0.00002 0.00000 0.01164 0.01164 -1.88040 D6 2.80649 -0.00003 0.00000 -0.00426 -0.00424 2.80225 D7 0.00836 -0.00021 0.00000 -0.00226 -0.00227 0.00609 D8 -2.88893 -0.00033 0.00000 -0.01972 -0.01972 -2.90864 D9 2.91019 -0.00002 0.00000 -0.00860 -0.00859 2.90161 D10 0.01290 -0.00013 0.00000 -0.02605 -0.02604 -0.01313 D11 -0.87143 -0.00008 0.00000 -0.01440 -0.01445 -0.88588 D12 -3.01599 0.00018 0.00000 -0.00390 -0.00394 -3.01993 D13 1.25967 -0.00004 0.00000 -0.00638 -0.00637 1.25330 D14 -3.06722 -0.00002 0.00000 -0.01198 -0.01201 -3.07924 D15 1.07140 0.00023 0.00000 -0.00148 -0.00150 1.06990 D16 -0.93613 0.00001 0.00000 -0.00396 -0.00393 -0.94005 D17 1.22734 -0.00002 0.00000 -0.01302 -0.01303 1.21432 D18 -0.91721 0.00024 0.00000 -0.00252 -0.00251 -0.91973 D19 -2.92475 0.00002 0.00000 -0.00500 -0.00494 -2.92969 D20 -3.03435 0.00035 0.00000 0.01757 0.01760 -3.01675 D21 -0.13854 0.00039 0.00000 0.03514 0.03516 -0.10338 D22 -1.02116 0.00013 0.00000 0.01404 0.01409 -1.00707 D23 1.87465 0.00017 0.00000 0.03162 0.03165 1.90630 D24 0.57195 0.00002 0.00000 0.00055 0.00053 0.57249 D25 -2.81542 0.00006 0.00000 0.01812 0.01810 -2.79733 D26 3.00983 -0.00029 0.00000 -0.03671 -0.03670 2.97313 D27 -1.26980 0.00010 0.00000 -0.02746 -0.02745 -1.29724 D28 0.86258 0.00022 0.00000 -0.02243 -0.02242 0.84016 D29 -1.07082 -0.00046 0.00000 -0.04084 -0.04086 -1.11168 D30 0.93273 -0.00008 0.00000 -0.03159 -0.03161 0.90113 D31 3.06511 0.00004 0.00000 -0.02657 -0.02658 3.03853 D32 0.91849 -0.00054 0.00000 -0.04389 -0.04387 0.87462 D33 2.92205 -0.00015 0.00000 -0.03464 -0.03462 2.88743 D34 -1.22876 -0.00003 0.00000 -0.02961 -0.02960 -1.25836 D35 0.00706 -0.00013 0.00000 0.01760 0.01762 0.02468 D36 1.80995 -0.00041 0.00000 0.00154 0.00155 1.81150 D37 -1.77957 -0.00033 0.00000 -0.00285 -0.00283 -1.78240 D38 -1.79621 0.00016 0.00000 0.02958 0.02958 -1.76663 D39 0.00668 -0.00013 0.00000 0.01352 0.01351 0.02019 D40 2.70034 -0.00005 0.00000 0.00914 0.00913 2.70947 D41 1.80172 0.00000 0.00000 0.01823 0.01822 1.81994 D42 -2.67858 -0.00028 0.00000 0.00217 0.00216 -2.67642 D43 0.01508 -0.00020 0.00000 -0.00222 -0.00222 0.01286 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.056405 0.001800 NO RMS Displacement 0.014010 0.001200 NO Predicted change in Energy=-7.176567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475465 -0.559347 -0.146917 2 6 0 0.873131 -0.850701 -0.234999 3 6 0 -0.089627 1.846578 -0.012456 4 6 0 -0.945610 0.760861 -0.034541 5 1 0 -1.172737 -1.367720 0.069851 6 1 0 -1.985746 0.910596 0.251116 7 1 0 -0.476884 2.841804 0.191699 8 1 0 1.208589 -1.884623 -0.201909 9 6 0 1.249801 1.374330 1.770024 10 1 0 1.916820 2.191089 1.509133 11 1 0 0.454505 1.628593 2.461478 12 6 0 1.689564 0.064506 1.668648 13 1 0 2.705781 -0.144733 1.346815 14 1 0 1.229439 -0.709134 2.273065 15 1 0 0.838445 1.831987 -0.572568 16 1 0 1.552158 -0.175287 -0.743244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382519 0.000000 3 C 2.440374 2.872585 0.000000 4 C 1.405921 2.438265 1.382742 0.000000 5 H 1.089332 2.132092 3.392877 2.143208 0.000000 6 H 2.144787 3.392883 2.130915 1.088992 2.425813 7 H 3.417966 3.954643 1.087254 2.145044 4.268390 8 H 2.143693 1.087484 3.955138 3.415724 2.451888 9 C 3.223401 3.018735 2.279105 2.907340 4.034614 10 H 4.003802 3.658384 2.541604 3.552744 4.927679 11 H 3.529257 3.686887 2.542429 2.990551 4.164816 12 C 2.893582 2.264517 3.027773 3.214016 3.577735 13 H 3.538851 2.521732 3.691509 4.007605 4.262539 14 H 2.964026 2.537200 3.673582 3.495250 3.325408 15 H 2.761524 2.704065 1.084093 2.149334 3.833495 16 H 2.148107 1.084239 2.705078 2.759978 3.083516 6 7 8 9 10 6 H 0.000000 7 H 2.451481 0.000000 8 H 4.268754 5.033374 0.000000 9 C 3.604288 2.761527 3.809330 0.000000 10 H 4.295613 2.808716 4.476683 1.086313 0.000000 11 H 3.369873 2.737018 4.472691 1.084091 1.833502 12 C 4.029040 3.819458 2.743980 1.385390 2.144632 13 H 4.932008 4.514760 2.768998 2.146284 2.470804 14 H 4.129070 4.455647 2.740020 2.143429 3.076911 15 H 3.082770 1.825904 3.753342 2.422065 2.371777 16 H 3.832056 3.754193 1.825626 2.968037 3.287235 11 12 13 14 15 11 H 0.000000 12 C 2.144835 0.000000 13 H 3.074964 1.086304 0.000000 14 H 2.470019 1.084230 1.831959 0.000000 15 H 3.064998 2.978495 3.328422 3.835075 0.000000 16 H 3.837846 2.427674 2.387493 3.080139 2.137209 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 1.317166 -0.714473 -0.285873 2 6 0 0.431992 -1.434944 0.494348 3 6 0 0.461448 1.437470 0.483746 4 6 0 1.328570 0.691383 -0.293062 5 1 0 1.857974 -1.231526 -1.077598 6 1 0 1.886998 1.194110 -1.081305 7 1 0 0.417954 2.517649 0.367803 8 1 0 0.369830 -2.515454 0.388251 9 6 0 -1.577813 0.701491 -0.219154 10 1 0 -2.069631 1.232705 0.590786 11 1 0 -1.481691 1.255980 -1.145737 12 6 0 -1.575814 -0.683802 -0.235405 13 1 0 -2.081391 -1.237742 0.550469 14 1 0 -1.465964 -1.213817 -1.174858 15 1 0 0.134629 1.076233 1.452226 16 1 0 0.117993 -1.060887 1.462367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3456285 3.4577297 2.2562250 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0362851223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000990 0.000439 0.008205 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543874803 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593731 -0.000490384 0.000629837 2 6 0.000801967 -0.000650676 -0.000240595 3 6 0.000455978 0.000157659 0.000119303 4 6 -0.000570533 0.001124127 -0.000661492 5 1 0.000160624 -0.000020116 -0.000249664 6 1 0.000005971 -0.000102262 0.000356216 7 1 -0.000072733 -0.000007170 -0.000020577 8 1 0.000020684 0.000069078 -0.000002395 9 6 -0.000088293 0.000361438 -0.000098160 10 1 -0.000102272 0.000140696 0.000253182 11 1 -0.000116902 0.000112647 -0.000163795 12 6 0.000122690 -0.000702968 -0.000115176 13 1 -0.000057769 0.000056238 -0.000134776 14 1 0.000172443 -0.000034766 0.000165958 15 1 -0.000143859 -0.000064883 -0.000029418 16 1 0.000005735 0.000051343 0.000191553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124127 RMS 0.000341294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042818 RMS 0.000186974 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 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 --- -0.04101 0.00090 0.00933 0.01294 0.01489 Eigenvalues --- 0.01749 0.01922 0.02534 0.03245 0.03637 Eigenvalues --- 0.03656 0.04009 0.04521 0.04829 0.05149 Eigenvalues --- 0.05438 0.05767 0.06306 0.06389 0.06919 Eigenvalues --- 0.07776 0.08401 0.08750 0.09736 0.11649 Eigenvalues --- 0.13808 0.18613 0.19357 0.28572 0.28776 Eigenvalues --- 0.28966 0.29038 0.29210 0.29376 0.29516 Eigenvalues --- 0.29816 0.29848 0.29892 0.31991 0.34100 Eigenvalues --- 0.39819 0.50586 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 -0.59790 -0.54593 -0.21009 -0.18936 0.17599 D3 D42 D25 R14 A9 1 -0.17132 0.16595 0.15963 0.11287 0.11228 RFO step: Lambda0=3.455706016D-08 Lambda=-4.23199211D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01432123 RMS(Int)= 0.00010771 Iteration 2 RMS(Cart)= 0.00013236 RMS(Int)= 0.00003486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 0.00087 0.00000 0.00005 0.00005 2.61264 R2 2.65681 0.00104 0.00000 0.00176 0.00178 2.65858 R3 2.05854 -0.00014 0.00000 -0.00022 -0.00022 2.05832 R4 2.05505 -0.00006 0.00000 -0.00009 -0.00009 2.05496 R5 4.27932 -0.00006 0.00000 0.01919 0.01919 4.29850 R6 2.04891 -0.00005 0.00000 -0.00023 -0.00023 2.04868 R7 2.61300 0.00013 0.00000 -0.00002 -0.00001 2.61300 R8 2.05461 0.00001 0.00000 0.00012 0.00012 2.05473 R9 4.30688 -0.00001 0.00000 -0.01403 -0.01404 4.29285 R10 2.04864 -0.00011 0.00000 0.00006 0.00006 2.04870 R11 2.05790 0.00007 0.00000 0.00010 0.00010 2.05799 R12 2.05283 -0.00002 0.00000 -0.00005 -0.00005 2.05278 R13 2.04864 0.00001 0.00000 0.00023 0.00023 2.04886 R14 2.61801 0.00077 0.00000 0.00087 0.00085 2.61886 R15 2.05282 -0.00002 0.00000 0.00001 0.00001 2.05282 R16 2.04890 0.00004 0.00000 -0.00008 -0.00008 2.04882 A1 2.12844 0.00005 0.00000 0.00176 0.00177 2.13020 A2 2.07222 -0.00019 0.00000 -0.00076 -0.00077 2.07145 A3 2.05656 0.00016 0.00000 0.00063 0.00061 2.05717 A4 2.09362 0.00012 0.00000 0.00092 0.00092 2.09453 A5 1.78540 -0.00016 0.00000 -0.00041 -0.00047 1.78492 A6 2.10539 -0.00005 0.00000 0.00137 0.00135 2.10674 A7 1.82085 0.00007 0.00000 0.00323 0.00328 1.82413 A8 1.99691 0.00000 0.00000 0.00089 0.00089 1.99780 A9 1.48720 -0.00008 0.00000 -0.01052 -0.01052 1.47668 A10 2.09582 -0.00007 0.00000 0.00012 0.00011 2.09594 A11 1.78606 -0.00007 0.00000 -0.00106 -0.00113 1.78494 A12 2.10730 0.00001 0.00000 -0.00166 -0.00166 2.10564 A13 1.82569 0.00007 0.00000 -0.00368 -0.00363 1.82206 A14 1.99792 0.00004 0.00000 -0.00027 -0.00026 1.99765 A15 1.46879 0.00008 0.00000 0.00938 0.00938 1.47817 A16 2.13127 -0.00004 0.00000 -0.00127 -0.00127 2.13000 A17 2.05950 -0.00009 0.00000 -0.00075 -0.00077 2.05873 A18 2.07045 0.00010 0.00000 -0.00006 -0.00008 2.07037 A19 1.58803 -0.00006 0.00000 -0.00433 -0.00426 1.58377 A20 1.58990 -0.00020 0.00000 0.00489 0.00496 1.59485 A21 1.90205 0.00022 0.00000 0.00186 0.00170 1.90375 A22 2.01229 -0.00011 0.00000 -0.00171 -0.00171 2.01057 A23 2.09252 0.00004 0.00000 0.00171 0.00171 2.09423 A24 2.09588 0.00008 0.00000 -0.00119 -0.00118 2.09471 A25 1.90623 -0.00001 0.00000 -0.00123 -0.00138 1.90484 A26 1.58117 -0.00003 0.00000 0.00377 0.00383 1.58500 A27 1.59805 0.00008 0.00000 -0.00638 -0.00631 1.59173 A28 2.09525 -0.00002 0.00000 -0.00061 -0.00062 2.09463 A29 2.09337 0.00001 0.00000 0.00227 0.00228 2.09566 A30 2.00944 -0.00001 0.00000 -0.00001 -0.00002 2.00943 D1 3.01494 0.00003 0.00000 0.00008 0.00004 3.01498 D2 1.01299 0.00000 0.00000 -0.00416 -0.00422 1.00877 D3 -0.58755 0.00020 0.00000 0.00824 0.00823 -0.57932 D4 0.12156 -0.00009 0.00000 -0.00765 -0.00766 0.11389 D5 -1.88040 -0.00012 0.00000 -0.01189 -0.01192 -1.89232 D6 2.80225 0.00008 0.00000 0.00051 0.00053 2.80278 D7 0.00609 -0.00002 0.00000 -0.00579 -0.00579 0.00031 D8 -2.90864 0.00015 0.00000 0.00474 0.00476 -2.90388 D9 2.90161 0.00005 0.00000 0.00169 0.00166 2.90327 D10 -0.01313 0.00022 0.00000 0.01221 0.01221 -0.00092 D11 -0.88588 0.00006 0.00000 0.02683 0.02680 -0.85908 D12 -3.01993 0.00010 0.00000 0.02620 0.02619 -2.99374 D13 1.25330 0.00010 0.00000 0.02624 0.02623 1.27954 D14 -3.07924 -0.00002 0.00000 0.02452 0.02450 -3.05474 D15 1.06990 0.00001 0.00000 0.02390 0.02389 1.09379 D16 -0.94005 0.00002 0.00000 0.02393 0.02393 -0.91612 D17 1.21432 0.00000 0.00000 0.02608 0.02607 1.24039 D18 -0.91973 0.00003 0.00000 0.02545 0.02545 -0.89428 D19 -2.92969 0.00003 0.00000 0.02549 0.02550 -2.90418 D20 -3.01675 0.00009 0.00000 -0.00001 0.00003 -3.01672 D21 -0.10338 -0.00011 0.00000 -0.01069 -0.01068 -0.11405 D22 -1.00707 0.00009 0.00000 -0.00540 -0.00534 -1.01241 D23 1.90630 -0.00011 0.00000 -0.01607 -0.01604 1.89026 D24 0.57249 0.00014 0.00000 0.00471 0.00473 0.57721 D25 -2.79733 -0.00005 0.00000 -0.00596 -0.00597 -2.80330 D26 2.97313 0.00014 0.00000 0.02765 0.02766 3.00079 D27 -1.29724 0.00002 0.00000 0.02594 0.02594 -1.27130 D28 0.84016 0.00008 0.00000 0.02716 0.02718 0.86734 D29 -1.11168 0.00006 0.00000 0.02558 0.02559 -1.08609 D30 0.90113 -0.00006 0.00000 0.02388 0.02388 0.92500 D31 3.03853 -0.00001 0.00000 0.02509 0.02511 3.06364 D32 0.87462 0.00012 0.00000 0.02754 0.02754 0.90216 D33 2.88743 0.00000 0.00000 0.02584 0.02582 2.91325 D34 -1.25836 0.00005 0.00000 0.02705 0.02706 -1.23130 D35 0.02468 0.00005 0.00000 -0.02899 -0.02899 -0.00432 D36 1.81150 -0.00001 0.00000 -0.02539 -0.02542 1.78609 D37 -1.78240 -0.00005 0.00000 -0.02127 -0.02126 -1.80366 D38 -1.76663 -0.00004 0.00000 -0.02564 -0.02562 -1.79226 D39 0.02019 -0.00010 0.00000 -0.02205 -0.02205 -0.00185 D40 2.70947 -0.00013 0.00000 -0.01793 -0.01789 2.69159 D41 1.81994 -0.00002 0.00000 -0.02219 -0.02221 1.79773 D42 -2.67642 -0.00008 0.00000 -0.01859 -0.01863 -2.69505 D43 0.01286 -0.00011 0.00000 -0.01447 -0.01447 -0.00161 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.052307 0.001800 NO RMS Displacement 0.014321 0.001200 NO Predicted change in Energy=-2.152569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479645 -0.558412 -0.145059 2 6 0 0.866745 -0.859138 -0.235809 3 6 0 -0.080178 1.845470 -0.014574 4 6 0 -0.943292 0.765418 -0.036585 5 1 0 -1.181724 -1.362965 0.069806 6 1 0 -1.980803 0.920657 0.255798 7 1 0 -0.461249 2.843777 0.186485 8 1 0 1.196320 -1.894797 -0.199589 9 6 0 1.238328 1.373385 1.774055 10 1 0 1.894208 2.203495 1.527567 11 1 0 0.434225 1.608986 2.462113 12 6 0 1.698979 0.070821 1.665949 13 1 0 2.715235 -0.120275 1.333129 14 1 0 1.257119 -0.713589 2.270039 15 1 0 0.846795 1.823588 -0.576327 16 1 0 1.551102 -0.187623 -0.741801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382548 0.000000 3 C 2.440338 2.874111 0.000000 4 C 1.406862 2.440309 1.382738 0.000000 5 H 1.089214 2.131541 3.393314 2.144337 0.000000 6 H 2.145182 3.393800 2.130905 1.089044 2.426530 7 H 3.418355 3.956448 1.087316 2.145158 4.269587 8 H 2.144238 1.087438 3.956422 3.417785 2.451635 9 C 3.219669 3.026844 2.271677 2.899570 4.030971 10 H 4.007616 3.680340 2.530727 3.544862 4.930118 11 H 3.511426 3.682050 2.540573 2.975340 4.143297 12 C 2.902083 2.274670 3.023067 3.219112 3.591917 13 H 3.547431 2.534640 3.673526 4.005670 4.280953 14 H 2.978779 2.540246 3.681929 3.514226 3.348234 15 H 2.760319 2.704324 1.084125 2.148362 3.832297 16 H 2.148842 1.084115 2.706179 2.761815 3.083581 6 7 8 9 10 6 H 0.000000 7 H 2.451987 0.000000 8 H 4.269458 5.034945 0.000000 9 C 3.587878 2.751544 3.818121 0.000000 10 H 4.275369 2.785074 4.501790 1.086287 0.000000 11 H 3.342751 2.739538 4.465640 1.084211 1.832585 12 C 4.031320 3.813749 2.756185 1.385841 2.146057 13 H 4.929195 4.493379 2.793789 2.146320 2.472206 14 H 4.148742 4.466412 2.738250 2.145183 3.076772 15 H 3.082699 1.825828 3.753729 2.424928 2.380709 16 H 3.833777 3.755084 1.826008 2.977264 3.314393 11 12 13 14 15 11 H 0.000000 12 C 2.144628 0.000000 13 H 3.077005 1.086308 0.000000 14 H 2.471518 1.084188 1.831919 0.000000 15 H 3.073823 2.970894 3.303891 3.835027 0.000000 16 H 3.839308 2.426092 2.380142 3.071521 2.137381 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 1.326257 -0.697813 -0.290325 2 6 0 0.454607 -1.436276 0.488351 3 6 0 0.440476 1.437800 0.490571 4 6 0 1.319336 0.709031 -0.289471 5 1 0 1.876272 -1.203756 -1.082722 6 1 0 1.864526 1.222744 -1.079966 7 1 0 0.381977 2.518067 0.381686 8 1 0 0.406835 -2.516813 0.375754 9 6 0 -1.579513 0.687448 -0.228545 10 1 0 -2.080562 1.230466 0.567758 11 1 0 -1.477197 1.228274 -1.162650 12 6 0 -1.575107 -0.698384 -0.225723 13 1 0 -2.071119 -1.241715 0.573544 14 1 0 -1.470899 -1.243230 -1.157253 15 1 0 0.121411 1.066239 1.457767 16 1 0 0.132421 -1.071113 1.456936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412822 3.4564921 2.2548936 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9784054612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000686 -0.000160 -0.005524 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895297 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0103 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 -0.000292479 -0.000249302 0.000129180 2 6 0.000376267 -0.000247663 -0.000152566 3 6 0.000242759 0.000203399 -0.000102015 4 6 -0.000260176 0.000391874 -0.000060454 5 1 0.000090828 0.000003933 -0.000026883 6 1 -0.000047880 -0.000093609 0.000023007 7 1 -0.000085639 -0.000042801 -0.000008575 8 1 -0.000003696 0.000079646 0.000010366 9 6 0.000071956 -0.000165332 -0.000004127 10 1 -0.000032836 0.000009210 0.000001848 11 1 0.000012049 0.000065011 -0.000022143 12 6 0.000082183 -0.000044688 0.000135986 13 1 -0.000014339 0.000039578 -0.000036609 14 1 -0.000049529 0.000018378 -0.000011398 15 1 -0.000026889 0.000004684 0.000047652 16 1 -0.000062578 0.000027682 0.000076731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391874 RMS 0.000132907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379389 RMS 0.000068108 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 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 --- -0.04136 0.00160 0.00948 0.01269 0.01475 Eigenvalues --- 0.01724 0.01806 0.02568 0.03173 0.03658 Eigenvalues --- 0.03672 0.04015 0.04485 0.04862 0.05147 Eigenvalues --- 0.05462 0.05796 0.06290 0.06401 0.06890 Eigenvalues --- 0.07775 0.08389 0.08738 0.09639 0.11666 Eigenvalues --- 0.13785 0.18577 0.19376 0.28573 0.28777 Eigenvalues --- 0.28983 0.29038 0.29210 0.29376 0.29518 Eigenvalues --- 0.29821 0.29861 0.29894 0.32113 0.34286 Eigenvalues --- 0.39830 0.50669 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D24 1 -0.58758 -0.55240 -0.21337 -0.18922 0.17340 D3 D42 D25 R14 A9 1 -0.17322 0.17256 0.15514 0.11444 0.11302 RFO step: Lambda0=3.201287121D-07 Lambda=-3.99935328D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316816 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00033 0.00000 0.00171 0.00171 2.61435 R2 2.65858 0.00038 0.00000 0.00127 0.00128 2.65986 R3 2.05832 -0.00007 0.00000 -0.00019 -0.00019 2.05813 R4 2.05496 -0.00008 0.00000 -0.00038 -0.00038 2.05458 R5 4.29850 0.00002 0.00000 -0.00423 -0.00423 4.29427 R6 2.04868 -0.00006 0.00000 -0.00026 -0.00026 2.04842 R7 2.61300 0.00019 0.00000 0.00164 0.00164 2.61463 R8 2.05473 -0.00001 0.00000 -0.00004 -0.00004 2.05469 R9 4.29285 0.00010 0.00000 0.00068 0.00068 4.29353 R10 2.04870 -0.00005 0.00000 -0.00023 -0.00023 2.04847 R11 2.05799 0.00004 0.00000 0.00016 0.00016 2.05815 R12 2.05278 -0.00001 0.00000 0.00002 0.00002 2.05281 R13 2.04886 -0.00001 0.00000 -0.00007 -0.00007 2.04880 R14 2.61886 0.00000 0.00000 0.00038 0.00038 2.61924 R15 2.05282 -0.00001 0.00000 -0.00007 -0.00007 2.05275 R16 2.04882 0.00000 0.00000 0.00002 0.00002 2.04884 A1 2.13020 0.00000 0.00000 -0.00048 -0.00048 2.12972 A2 2.07145 -0.00007 0.00000 -0.00058 -0.00058 2.07087 A3 2.05717 0.00007 0.00000 0.00134 0.00134 2.05851 A4 2.09453 0.00002 0.00000 0.00034 0.00035 2.09488 A5 1.78492 -0.00002 0.00000 -0.00053 -0.00053 1.78439 A6 2.10674 -0.00002 0.00000 -0.00129 -0.00129 2.10545 A7 1.82413 0.00000 0.00000 -0.00007 -0.00007 1.82406 A8 1.99780 0.00002 0.00000 0.00075 0.00075 1.99855 A9 1.47668 -0.00003 0.00000 0.00102 0.00102 1.47770 A10 2.09594 -0.00006 0.00000 -0.00103 -0.00103 2.09490 A11 1.78494 -0.00003 0.00000 0.00023 0.00023 1.78517 A12 2.10564 0.00004 0.00000 0.00000 0.00000 2.10564 A13 1.82206 0.00008 0.00000 0.00096 0.00096 1.82302 A14 1.99765 0.00003 0.00000 0.00085 0.00085 1.99850 A15 1.47817 -0.00003 0.00000 -0.00061 -0.00061 1.47756 A16 2.13000 -0.00006 0.00000 -0.00016 -0.00016 2.12984 A17 2.05873 -0.00007 0.00000 -0.00209 -0.00209 2.05664 A18 2.07037 0.00013 0.00000 0.00208 0.00208 2.07245 A19 1.58377 -0.00006 0.00000 0.00058 0.00058 1.58436 A20 1.59485 -0.00007 0.00000 -0.00192 -0.00192 1.59293 A21 1.90375 0.00012 0.00000 0.00093 0.00093 1.90467 A22 2.01057 -0.00003 0.00000 -0.00084 -0.00084 2.00973 A23 2.09423 -0.00001 0.00000 -0.00042 -0.00042 2.09381 A24 2.09471 0.00003 0.00000 0.00134 0.00134 2.09605 A25 1.90484 0.00000 0.00000 -0.00032 -0.00032 1.90452 A26 1.58500 -0.00001 0.00000 -0.00104 -0.00104 1.58397 A27 1.59173 0.00000 0.00000 0.00236 0.00236 1.59409 A28 2.09463 -0.00003 0.00000 -0.00051 -0.00051 2.09413 A29 2.09566 0.00000 0.00000 -0.00023 -0.00023 2.09543 A30 2.00943 0.00003 0.00000 0.00036 0.00036 2.00978 D1 3.01498 -0.00001 0.00000 0.00196 0.00195 3.01693 D2 1.00877 0.00000 0.00000 0.00226 0.00225 1.01102 D3 -0.57932 0.00005 0.00000 0.00166 0.00166 -0.57767 D4 0.11389 -0.00002 0.00000 0.00039 0.00039 0.11428 D5 -1.89232 -0.00002 0.00000 0.00069 0.00069 -1.89163 D6 2.80278 0.00003 0.00000 0.00009 0.00009 2.80287 D7 0.00031 -0.00001 0.00000 -0.00079 -0.00079 -0.00048 D8 -2.90388 0.00001 0.00000 -0.00027 -0.00027 -2.90415 D9 2.90327 -0.00001 0.00000 0.00052 0.00052 2.90379 D10 -0.00092 0.00001 0.00000 0.00104 0.00104 0.00012 D11 -0.85908 -0.00001 0.00000 -0.00601 -0.00601 -0.86509 D12 -2.99374 0.00002 0.00000 -0.00495 -0.00495 -2.99869 D13 1.27954 -0.00001 0.00000 -0.00534 -0.00533 1.27420 D14 -3.05474 -0.00002 0.00000 -0.00612 -0.00612 -3.06085 D15 1.09379 0.00001 0.00000 -0.00506 -0.00506 1.08873 D16 -0.91612 -0.00002 0.00000 -0.00544 -0.00544 -0.92156 D17 1.24039 -0.00004 0.00000 -0.00714 -0.00714 1.23325 D18 -0.89428 0.00000 0.00000 -0.00608 -0.00608 -0.90035 D19 -2.90418 -0.00003 0.00000 -0.00646 -0.00646 -2.91065 D20 -3.01672 0.00002 0.00000 0.00151 0.00151 -3.01521 D21 -0.11405 -0.00002 0.00000 0.00043 0.00044 -0.11362 D22 -1.01241 0.00006 0.00000 0.00237 0.00237 -1.01004 D23 1.89026 0.00002 0.00000 0.00130 0.00130 1.89156 D24 0.57721 0.00002 0.00000 0.00178 0.00178 0.57900 D25 -2.80330 -0.00003 0.00000 0.00071 0.00071 -2.80259 D26 3.00079 0.00003 0.00000 -0.00538 -0.00538 2.99542 D27 -1.27130 0.00000 0.00000 -0.00625 -0.00625 -1.27755 D28 0.86734 0.00004 0.00000 -0.00538 -0.00538 0.86195 D29 -1.08609 -0.00002 0.00000 -0.00600 -0.00600 -1.09209 D30 0.92500 -0.00005 0.00000 -0.00687 -0.00687 0.91813 D31 3.06364 -0.00001 0.00000 -0.00600 -0.00600 3.05764 D32 0.90216 0.00000 0.00000 -0.00526 -0.00525 0.89690 D33 2.91325 -0.00002 0.00000 -0.00613 -0.00613 2.90712 D34 -1.23130 0.00001 0.00000 -0.00526 -0.00526 -1.23656 D35 -0.00432 0.00001 0.00000 0.00594 0.00594 0.00162 D36 1.78609 -0.00001 0.00000 0.00418 0.00418 1.79027 D37 -1.80366 0.00001 0.00000 0.00331 0.00331 -1.80035 D38 -1.79226 0.00000 0.00000 0.00480 0.00480 -1.78746 D39 -0.00185 -0.00002 0.00000 0.00304 0.00304 0.00119 D40 2.69159 0.00001 0.00000 0.00216 0.00217 2.69375 D41 1.79773 0.00002 0.00000 0.00481 0.00481 1.80254 D42 -2.69505 -0.00001 0.00000 0.00305 0.00305 -2.69200 D43 -0.00161 0.00002 0.00000 0.00218 0.00218 0.00057 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.010064 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-1.839621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479248 -0.558777 -0.144655 2 6 0 0.868409 -0.857958 -0.235518 3 6 0 -0.081226 1.846595 -0.014012 4 6 0 -0.944206 0.765335 -0.036485 5 1 0 -1.179864 -1.364778 0.069049 6 1 0 -1.982254 0.917562 0.255889 7 1 0 -0.463846 2.844043 0.188241 8 1 0 1.199494 -1.892981 -0.200905 9 6 0 1.240307 1.373201 1.772494 10 1 0 1.898793 2.200462 1.523334 11 1 0 0.437802 1.614182 2.460501 12 6 0 1.696904 0.068803 1.666756 13 1 0 2.713154 -0.125507 1.335905 14 1 0 1.251793 -0.713105 2.271720 15 1 0 0.845212 1.825893 -0.576462 16 1 0 1.550938 -0.184171 -0.740658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383453 0.000000 3 C 2.441578 2.874975 0.000000 4 C 1.407537 2.441366 1.383605 0.000000 5 H 1.089115 2.131912 3.395117 2.145706 0.000000 6 H 2.144537 3.394146 2.133039 1.089127 2.426481 7 H 3.419100 3.957182 1.087294 2.145291 4.270956 8 H 2.145096 1.087239 3.957221 3.418937 2.452186 9 C 3.219452 3.024648 2.272038 2.900690 4.031809 10 H 4.006328 3.675485 2.531626 3.546162 4.929910 11 H 3.514196 3.683126 2.539020 2.977487 4.148504 12 C 2.900121 2.272430 3.024445 3.218951 3.589375 13 H 3.545590 2.531589 3.676958 4.006662 4.277418 14 H 2.976439 2.540513 3.681517 3.512265 3.345055 15 H 2.761757 2.705521 1.084004 2.149040 3.833797 16 H 2.148767 1.083975 2.704808 2.761008 3.083300 6 7 8 9 10 6 H 0.000000 7 H 2.453869 0.000000 8 H 4.269816 5.035627 0.000000 9 C 3.590626 2.752703 3.816270 0.000000 10 H 4.279576 2.789038 4.496476 1.086299 0.000000 11 H 3.346978 2.736548 4.468048 1.084177 1.832075 12 C 4.030774 3.815338 2.753937 1.386043 2.145996 13 H 4.929633 4.497632 2.788713 2.146163 2.471528 14 H 4.145082 4.465155 2.740204 2.145234 3.076940 15 H 3.084224 1.826207 3.754542 2.424588 2.378965 16 H 3.832801 3.753970 1.826165 2.972850 3.306530 11 12 13 14 15 11 H 0.000000 12 C 2.145592 0.000000 13 H 3.077087 1.086270 0.000000 14 H 2.472748 1.084198 1.832102 0.000000 15 H 3.071473 2.974016 3.309731 3.837181 0.000000 16 H 3.836739 2.425066 2.380400 3.073057 2.136672 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 1.323647 -0.702588 -0.289821 2 6 0 0.448248 -1.436921 0.490163 3 6 0 0.445170 1.438052 0.489438 4 6 0 1.322339 0.704949 -0.289982 5 1 0 1.872206 -1.212537 -1.080519 6 1 0 1.870406 1.213943 -1.081654 7 1 0 0.390719 2.518254 0.378061 8 1 0 0.396825 -2.517368 0.380262 9 6 0 -1.577633 0.691500 -0.226861 10 1 0 -2.076765 1.232689 0.571906 11 1 0 -1.475611 1.236155 -1.158730 12 6 0 -1.575808 -0.694542 -0.228173 13 1 0 -2.074353 -1.238836 0.568809 14 1 0 -1.471785 -1.236589 -1.161366 15 1 0 0.125263 1.069131 1.457231 16 1 0 0.127317 -1.067540 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390744 3.4574309 2.2549207 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9535942862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000237 0.000135 0.001569 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543895557 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 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 0.000325303 0.000211716 -0.000095696 2 6 -0.000389758 0.000179740 0.000095531 3 6 -0.000327314 -0.000437793 0.000068125 4 6 0.000295847 -0.000131113 -0.000004324 5 1 -0.000024718 0.000063485 0.000006559 6 1 0.000060360 0.000158759 0.000015613 7 1 -0.000010927 0.000002142 -0.000034544 8 1 0.000024605 -0.000032265 0.000020334 9 6 0.000019376 0.000031024 -0.000086860 10 1 0.000007571 0.000000336 0.000028584 11 1 0.000003982 -0.000059104 0.000026849 12 6 -0.000021065 -0.000009871 0.000003491 13 1 0.000008528 0.000013001 -0.000001847 14 1 -0.000012273 0.000007955 0.000000475 15 1 -0.000007562 0.000014323 -0.000018393 16 1 0.000048046 -0.000012335 -0.000023897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437793 RMS 0.000130472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497869 RMS 0.000081328 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 26 27 28 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 --- -0.04195 -0.00300 0.00956 0.01278 0.01469 Eigenvalues --- 0.01714 0.01818 0.02536 0.03122 0.03646 Eigenvalues --- 0.03694 0.04015 0.04661 0.04884 0.05137 Eigenvalues --- 0.05501 0.05885 0.06284 0.06534 0.06822 Eigenvalues --- 0.07775 0.08462 0.08746 0.10376 0.11689 Eigenvalues --- 0.13789 0.18576 0.19399 0.28575 0.28777 Eigenvalues --- 0.29009 0.29049 0.29211 0.29375 0.29527 Eigenvalues --- 0.29823 0.29883 0.29899 0.32513 0.34674 Eigenvalues --- 0.39999 0.50857 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D42 1 0.58046 0.55491 0.20974 0.19079 -0.18192 D3 D24 D25 A15 R14 1 0.17530 -0.17052 -0.14847 -0.11597 -0.11596 RFO step: Lambda0=2.378331976D-09 Lambda=-3.00174791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08015557 RMS(Int)= 0.00335526 Iteration 2 RMS(Cart)= 0.00416204 RMS(Int)= 0.00125545 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00125544 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61435 -0.00033 0.00000 -0.02439 -0.02353 2.59082 R2 2.65986 -0.00033 0.00000 -0.02840 -0.02768 2.63218 R3 2.05813 -0.00003 0.00000 -0.00061 -0.00061 2.05752 R4 2.05458 0.00004 0.00000 0.00254 0.00254 2.05712 R5 4.29427 -0.00005 0.00000 -0.07347 -0.07374 4.22053 R6 2.04842 0.00003 0.00000 0.00350 0.00350 2.05192 R7 2.61463 -0.00050 0.00000 -0.03792 -0.03802 2.57661 R8 2.05469 0.00000 0.00000 0.00177 0.00177 2.05646 R9 4.29353 -0.00001 0.00000 0.07189 0.07165 4.36518 R10 2.04847 0.00000 0.00000 0.00089 0.00089 2.04936 R11 2.05815 -0.00003 0.00000 -0.00081 -0.00081 2.05735 R12 2.05281 0.00000 0.00000 -0.00016 -0.00016 2.05265 R13 2.04880 0.00000 0.00000 -0.00009 -0.00009 2.04871 R14 2.61924 -0.00008 0.00000 -0.00129 -0.00192 2.61732 R15 2.05275 0.00001 0.00000 -0.00014 -0.00014 2.05261 R16 2.04884 0.00000 0.00000 0.00059 0.00059 2.04943 A1 2.12972 0.00003 0.00000 -0.00686 -0.00641 2.12331 A2 2.07087 0.00004 0.00000 0.01881 0.01862 2.08949 A3 2.05851 -0.00007 0.00000 -0.01303 -0.01350 2.04501 A4 2.09488 0.00001 0.00000 0.01072 0.01051 2.10539 A5 1.78439 0.00004 0.00000 -0.00167 -0.00409 1.78031 A6 2.10545 0.00000 0.00000 -0.00736 -0.00707 2.09838 A7 1.82406 -0.00005 0.00000 -0.02872 -0.02669 1.79737 A8 1.99855 -0.00002 0.00000 -0.00746 -0.00722 1.99133 A9 1.47770 0.00001 0.00000 0.03965 0.03961 1.51730 A10 2.09490 -0.00003 0.00000 -0.00814 -0.00802 2.08688 A11 1.78517 0.00006 0.00000 0.02048 0.01805 1.80321 A12 2.10564 0.00001 0.00000 0.01891 0.01889 2.12453 A13 1.82302 -0.00001 0.00000 0.02063 0.02232 1.84534 A14 1.99850 0.00000 0.00000 -0.00909 -0.00887 1.98963 A15 1.47756 0.00000 0.00000 -0.04685 -0.04665 1.43091 A16 2.12984 0.00002 0.00000 0.00935 0.00868 2.13852 A17 2.05664 0.00016 0.00000 0.04500 0.04502 2.10166 A18 2.07245 -0.00018 0.00000 -0.04680 -0.04687 2.02558 A19 1.58436 0.00005 0.00000 0.04972 0.05130 1.63565 A20 1.59293 0.00004 0.00000 -0.04214 -0.03966 1.55327 A21 1.90467 -0.00006 0.00000 -0.00892 -0.01467 1.89000 A22 2.00973 0.00001 0.00000 0.00718 0.00756 2.01729 A23 2.09381 0.00002 0.00000 0.00349 0.00397 2.09778 A24 2.09605 -0.00004 0.00000 -0.00920 -0.00960 2.08645 A25 1.90452 -0.00007 0.00000 -0.00463 -0.01017 1.89435 A26 1.58397 0.00002 0.00000 -0.04235 -0.03920 1.54476 A27 1.59409 0.00004 0.00000 0.03920 0.04088 1.63498 A28 2.09413 0.00002 0.00000 0.01466 0.01410 2.10822 A29 2.09543 -0.00002 0.00000 -0.00819 -0.00732 2.08810 A30 2.00978 0.00001 0.00000 -0.00340 -0.00319 2.00660 D1 3.01693 0.00000 0.00000 0.00527 0.00376 3.02070 D2 1.01102 0.00003 0.00000 0.03729 0.03520 1.04622 D3 -0.57767 -0.00001 0.00000 -0.00699 -0.00758 -0.58524 D4 0.11428 0.00001 0.00000 0.01220 0.01174 0.12602 D5 -1.89163 0.00004 0.00000 0.04423 0.04318 -1.84845 D6 2.80287 0.00000 0.00000 -0.00005 0.00040 2.80327 D7 -0.00048 0.00001 0.00000 0.01267 0.01316 0.01267 D8 -2.90415 0.00002 0.00000 -0.01763 -0.01738 -2.92153 D9 2.90379 0.00001 0.00000 0.00994 0.00956 2.91335 D10 0.00012 0.00003 0.00000 -0.02035 -0.02098 -0.02086 D11 -0.86509 0.00003 0.00000 -0.15692 -0.15745 -1.02253 D12 -2.99869 0.00001 0.00000 -0.15401 -0.15489 3.12961 D13 1.27420 0.00001 0.00000 -0.15026 -0.15046 1.12374 D14 -3.06085 0.00002 0.00000 -0.15517 -0.15559 3.06675 D15 1.08873 0.00001 0.00000 -0.15227 -0.15303 0.93570 D16 -0.92156 0.00000 0.00000 -0.14851 -0.14861 -1.07017 D17 1.23325 0.00004 0.00000 -0.15668 -0.15670 1.07655 D18 -0.90035 0.00002 0.00000 -0.15378 -0.15414 -1.05449 D19 -2.91065 0.00001 0.00000 -0.15002 -0.14972 -3.06036 D20 -3.01521 -0.00005 0.00000 0.00057 0.00217 -3.01304 D21 -0.11362 -0.00002 0.00000 0.04323 0.04320 -0.07041 D22 -1.01004 -0.00003 0.00000 0.03758 0.03973 -0.97031 D23 1.89156 0.00000 0.00000 0.08024 0.08076 1.97232 D24 0.57900 0.00000 0.00000 -0.00138 -0.00063 0.57836 D25 -2.80259 0.00004 0.00000 0.04128 0.04040 -2.76220 D26 2.99542 0.00001 0.00000 -0.14182 -0.14192 2.85350 D27 -1.27755 0.00003 0.00000 -0.13417 -0.13503 -1.41258 D28 0.86195 -0.00002 0.00000 -0.16433 -0.16434 0.69762 D29 -1.09209 0.00000 0.00000 -0.13191 -0.13139 -1.22348 D30 0.91813 0.00002 0.00000 -0.12426 -0.12451 0.79363 D31 3.05764 -0.00002 0.00000 -0.15442 -0.15381 2.90383 D32 0.89690 0.00000 0.00000 -0.15231 -0.15218 0.74472 D33 2.90712 0.00002 0.00000 -0.14466 -0.14529 2.76183 D34 -1.23656 -0.00002 0.00000 -0.17482 -0.17459 -1.41115 D35 0.00162 0.00002 0.00000 0.17351 0.17207 0.17370 D36 1.79027 0.00001 0.00000 0.12451 0.12290 1.91317 D37 -1.80035 0.00003 0.00000 0.13145 0.13128 -1.66907 D38 -1.78746 0.00000 0.00000 0.11556 0.11563 -1.67183 D39 0.00119 -0.00001 0.00000 0.06656 0.06645 0.06764 D40 2.69375 0.00000 0.00000 0.07349 0.07483 2.76858 D41 1.80254 0.00001 0.00000 0.11001 0.10884 1.91138 D42 -2.69200 0.00000 0.00000 0.06101 0.05967 -2.63233 D43 0.00057 0.00001 0.00000 0.06795 0.06805 0.06861 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.279703 0.001800 NO RMS Displacement 0.080356 0.001200 NO Predicted change in Energy=-8.985558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448437 -0.563146 -0.149386 2 6 0 0.897340 -0.810729 -0.234423 3 6 0 -0.138831 1.829265 -0.000480 4 6 0 -0.947291 0.731665 -0.027933 5 1 0 -1.136041 -1.382118 0.055428 6 1 0 -1.988857 0.898022 0.241760 7 1 0 -0.566708 2.806112 0.216174 8 1 0 1.275775 -1.831246 -0.215999 9 6 0 1.309697 1.379680 1.741795 10 1 0 2.026231 2.136027 1.434580 11 1 0 0.546874 1.712285 2.436644 12 6 0 1.648254 0.037658 1.690276 13 1 0 2.648969 -0.272765 1.403873 14 1 0 1.103781 -0.676558 2.298230 15 1 0 0.788711 1.868524 -0.561029 16 1 0 1.552696 -0.103877 -0.734314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371002 0.000000 3 C 2.416953 2.845690 0.000000 4 C 1.392889 2.413355 1.363484 0.000000 5 H 1.088790 2.131933 3.363115 2.123830 0.000000 6 H 2.158912 3.387730 2.085304 1.088701 2.441527 7 H 3.391094 3.927852 1.088231 2.123149 4.229806 8 H 2.141360 1.088580 3.930255 3.397926 2.468248 9 C 3.231435 2.978820 2.309953 2.940384 4.056230 10 H 3.989795 3.569782 2.615528 3.599029 4.927410 11 H 3.585495 3.690939 2.534452 3.044386 4.251791 12 C 2.853320 2.233406 3.043383 3.189160 3.527150 13 H 3.477191 2.457972 3.763318 3.999004 4.168365 14 H 2.900528 2.544592 3.620400 3.406027 3.247272 15 H 2.759167 2.701272 1.084477 2.142508 3.827710 16 H 2.134855 1.085828 2.671482 2.728926 3.080082 6 7 8 9 10 6 H 0.000000 7 H 2.379910 0.000000 8 H 4.279751 5.008653 0.000000 9 C 3.655484 2.807691 3.760871 0.000000 10 H 4.367655 2.942254 4.361978 1.086215 0.000000 11 H 3.451155 2.714223 4.486025 1.084131 1.836351 12 C 4.008366 3.839710 2.695446 1.385026 2.147417 13 H 4.922467 4.607677 2.634105 2.153697 2.488177 14 H 4.033953 4.387992 2.772045 2.140125 3.083414 15 H 3.049792 1.822163 3.747609 2.411098 2.363359 16 H 3.807771 3.723350 1.824593 2.896740 3.153650 11 12 13 14 15 11 H 0.000000 12 C 2.138803 0.000000 13 H 3.070153 1.086195 0.000000 14 H 2.456801 1.084510 1.830445 0.000000 15 H 3.011467 3.026427 3.450582 3.840842 0.000000 16 H 3.790131 2.430597 2.408772 3.118623 2.122278 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 1.263754 -0.786950 -0.267214 2 6 0 0.335916 -1.420313 0.518671 3 6 0 0.565853 1.415086 0.443864 4 6 0 1.365190 0.601765 -0.303570 5 1 0 1.781298 -1.343839 -1.046628 6 1 0 1.957942 1.091129 -1.074568 7 1 0 0.602172 2.491864 0.290643 8 1 0 0.194778 -2.497605 0.451379 9 6 0 -1.567100 0.767862 -0.162350 10 1 0 -2.031998 1.245220 0.695474 11 1 0 -1.480749 1.383202 -1.050743 12 6 0 -1.584106 -0.611529 -0.285993 13 1 0 -2.113093 -1.227969 0.435114 14 1 0 -1.446750 -1.064276 -1.261860 15 1 0 0.212197 1.121018 1.425975 16 1 0 0.047157 -0.994270 1.474772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4119821 3.4663920 2.2729564 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0033651119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.002554 -0.000037 0.030043 Ang= 3.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542268578 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0097 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 -0.010503365 -0.009474870 0.000279208 2 6 0.011966819 -0.004560229 -0.001528499 3 6 0.011974300 0.017378047 -0.002170027 4 6 -0.013390277 0.004517834 0.000021828 5 1 0.001287989 -0.001810768 -0.000140172 6 1 -0.001273129 -0.005614672 0.001137979 7 1 0.000818174 -0.000022360 0.000128906 8 1 -0.001147560 0.000369767 -0.000527043 9 6 -0.000976824 -0.001835662 0.003346604 10 1 -0.000401160 0.000222769 -0.000457525 11 1 -0.000022777 0.000848640 -0.000612507 12 6 0.000785889 0.000545056 -0.001622084 13 1 0.000328828 0.000960655 0.000268474 14 1 0.000391327 -0.000201505 0.000309295 15 1 0.000142540 -0.000729487 0.000436916 16 1 0.000019226 -0.000593215 0.001128648 ------------------------------------------------------------------- Cartesian Forces: Max 0.017378047 RMS 0.004748841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019254957 RMS 0.003035547 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 24 25 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 --- -0.04138 -0.00540 0.00168 0.01241 0.01413 Eigenvalues --- 0.01743 0.01870 0.02232 0.03074 0.03650 Eigenvalues --- 0.03701 0.03998 0.04676 0.04904 0.05135 Eigenvalues --- 0.05544 0.05840 0.06234 0.06521 0.06832 Eigenvalues --- 0.07742 0.08484 0.08748 0.11602 0.12208 Eigenvalues --- 0.14072 0.18640 0.19276 0.28573 0.28779 Eigenvalues --- 0.29039 0.29061 0.29212 0.29375 0.29553 Eigenvalues --- 0.29843 0.29880 0.29924 0.32983 0.38718 Eigenvalues --- 0.43327 0.51628 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D42 1 0.58243 0.55300 0.20500 0.18938 -0.18382 D3 D24 D25 A9 R14 1 0.17704 -0.17322 -0.15660 -0.11524 -0.11410 RFO step: Lambda0=3.741774255D-07 Lambda=-5.44082814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.03454568 RMS(Int)= 0.00156975 Iteration 2 RMS(Cart)= 0.00135740 RMS(Int)= 0.00097836 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00097836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59082 0.01128 0.00000 0.03138 0.03132 2.62214 R2 2.63218 0.01316 0.00000 0.03282 0.03257 2.66475 R3 2.05752 0.00052 0.00000 0.00035 0.00035 2.05786 R4 2.05712 -0.00075 0.00000 -0.00454 -0.00454 2.05257 R5 4.22053 0.00146 0.00000 0.17190 0.17211 4.39263 R6 2.05192 -0.00089 0.00000 -0.00347 -0.00347 2.04844 R7 2.57661 0.01925 0.00000 0.05828 0.05808 2.63469 R8 2.05646 -0.00032 0.00000 0.00005 0.00005 2.05651 R9 4.36518 0.00094 0.00000 -0.17487 -0.17491 4.19027 R10 2.04936 -0.00013 0.00000 0.00069 0.00069 2.05006 R11 2.05735 0.00064 0.00000 -0.00296 -0.00296 2.05439 R12 2.05265 0.00002 0.00000 0.00280 0.00280 2.05545 R13 2.04871 -0.00011 0.00000 0.00322 0.00322 2.05194 R14 2.61732 0.00168 0.00000 -0.00864 -0.00839 2.60893 R15 2.05261 -0.00004 0.00000 -0.00276 -0.00276 2.04986 R16 2.04943 0.00011 0.00000 -0.00349 -0.00349 2.04594 A1 2.12331 -0.00109 0.00000 -0.01424 -0.01393 2.10938 A2 2.08949 -0.00166 0.00000 -0.00581 -0.00602 2.08347 A3 2.04501 0.00259 0.00000 0.01790 0.01767 2.06269 A4 2.10539 -0.00063 0.00000 0.01892 0.01735 2.12274 A5 1.78031 -0.00106 0.00000 -0.03455 -0.03475 1.74556 A6 2.09838 0.00064 0.00000 0.00820 0.00735 2.10573 A7 1.79737 0.00195 0.00000 -0.02540 -0.02482 1.77255 A8 1.99133 0.00012 0.00000 0.00725 0.00628 1.99761 A9 1.51730 -0.00105 0.00000 -0.01731 -0.01719 1.50012 A10 2.08688 0.00085 0.00000 -0.00792 -0.00932 2.07756 A11 1.80321 -0.00288 0.00000 0.02934 0.02916 1.83237 A12 2.12453 -0.00010 0.00000 -0.00356 -0.00479 2.11974 A13 1.84534 0.00093 0.00000 0.02047 0.02089 1.86623 A14 1.98963 -0.00012 0.00000 -0.02462 -0.02573 1.96391 A15 1.43091 0.00059 0.00000 0.03219 0.03186 1.46277 A16 2.13852 -0.00081 0.00000 -0.01056 -0.01089 2.12763 A17 2.10166 -0.00547 0.00000 -0.01469 -0.01538 2.08629 A18 2.02558 0.00610 0.00000 0.03523 0.03480 2.06038 A19 1.63565 -0.00176 0.00000 0.04916 0.04786 1.68351 A20 1.55327 -0.00139 0.00000 0.01064 0.01167 1.56494 A21 1.89000 0.00307 0.00000 0.05437 0.05388 1.94389 A22 2.01729 -0.00022 0.00000 -0.03622 -0.03818 1.97911 A23 2.09778 -0.00079 0.00000 0.00780 0.00344 2.10122 A24 2.08645 0.00098 0.00000 -0.02329 -0.02485 2.06160 A25 1.89435 0.00270 0.00000 -0.04324 -0.04292 1.85143 A26 1.54476 -0.00047 0.00000 -0.03794 -0.03694 1.50782 A27 1.63498 -0.00127 0.00000 -0.05003 -0.05062 1.58435 A28 2.10822 -0.00092 0.00000 0.02776 0.02448 2.13270 A29 2.08810 0.00015 0.00000 0.00138 -0.00228 2.08582 A30 2.00660 0.00031 0.00000 0.02799 0.02471 2.03131 D1 3.02070 -0.00036 0.00000 -0.03159 -0.03223 2.98847 D2 1.04622 -0.00172 0.00000 0.01661 0.01633 1.06256 D3 -0.58524 0.00000 0.00000 0.05567 0.05573 -0.52951 D4 0.12602 0.00003 0.00000 -0.02380 -0.02418 0.10185 D5 -1.84845 -0.00134 0.00000 0.02441 0.02439 -1.82407 D6 2.80327 0.00039 0.00000 0.06347 0.06379 2.86705 D7 0.01267 0.00030 0.00000 -0.06754 -0.06768 -0.05501 D8 -2.92153 0.00065 0.00000 -0.13038 -0.12942 -3.05095 D9 2.91335 -0.00064 0.00000 -0.07821 -0.07878 2.83457 D10 -0.02086 -0.00028 0.00000 -0.14105 -0.14051 -0.16137 D11 -1.02253 -0.00057 0.00000 -0.00393 -0.00455 -1.02709 D12 3.12961 0.00011 0.00000 -0.01146 -0.01168 3.11793 D13 1.12374 -0.00017 0.00000 -0.03722 -0.03719 1.08655 D14 3.06675 -0.00023 0.00000 0.00098 0.00033 3.06708 D15 0.93570 0.00045 0.00000 -0.00655 -0.00679 0.92891 D16 -1.07017 0.00016 0.00000 -0.03231 -0.03230 -1.10247 D17 1.07655 -0.00020 0.00000 -0.00139 -0.00176 1.07479 D18 -1.05449 0.00048 0.00000 -0.00892 -0.00888 -1.06338 D19 -3.06036 0.00019 0.00000 -0.03468 -0.03439 -3.09476 D20 -3.01304 0.00161 0.00000 -0.03481 -0.03446 -3.04749 D21 -0.07041 0.00002 0.00000 0.02019 0.02093 -0.04948 D22 -0.97031 0.00108 0.00000 0.00916 0.00954 -0.96077 D23 1.97232 -0.00051 0.00000 0.06417 0.06493 2.03725 D24 0.57836 0.00000 0.00000 0.06489 0.06458 0.64295 D25 -2.76220 -0.00159 0.00000 0.11989 0.11997 -2.64223 D26 2.85350 0.00026 0.00000 0.05856 0.05949 2.91299 D27 -1.41258 -0.00008 0.00000 0.02351 0.02354 -1.38904 D28 0.69762 0.00099 0.00000 0.01227 0.01221 0.70983 D29 -1.22348 0.00019 0.00000 0.07509 0.07595 -1.14754 D30 0.79363 -0.00014 0.00000 0.04003 0.04000 0.83362 D31 2.90383 0.00092 0.00000 0.02880 0.02867 2.93250 D32 0.74472 0.00018 0.00000 0.05672 0.05728 0.80200 D33 2.76183 -0.00016 0.00000 0.02166 0.02133 2.78316 D34 -1.41115 0.00091 0.00000 0.01043 0.01000 -1.40115 D35 0.17370 -0.00068 0.00000 -0.00981 -0.00935 0.16434 D36 1.91317 0.00012 0.00000 -0.07340 -0.07376 1.83941 D37 -1.66907 -0.00100 0.00000 0.08198 0.08229 -1.58678 D38 -1.67183 -0.00019 0.00000 -0.11381 -0.11319 -1.78502 D39 0.06764 0.00060 0.00000 -0.17740 -0.17760 -0.10996 D40 2.76858 -0.00052 0.00000 -0.02203 -0.02154 2.74704 D41 1.91138 -0.00003 0.00000 0.02751 0.02721 1.93859 D42 -2.63233 0.00076 0.00000 -0.03608 -0.03720 -2.66952 D43 0.06861 -0.00036 0.00000 0.11929 0.11886 0.18747 Item Value Threshold Converged? Maximum Force 0.019255 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.110056 0.001800 NO RMS Displacement 0.034539 0.001200 NO Predicted change in Energy=-1.988615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471573 -0.586958 -0.138866 2 6 0 0.886275 -0.835159 -0.280334 3 6 0 -0.099460 1.829325 0.044164 4 6 0 -0.956465 0.730988 -0.010998 5 1 0 -1.141327 -1.408033 0.112389 6 1 0 -2.013135 0.896752 0.183521 7 1 0 -0.517358 2.816446 0.231940 8 1 0 1.288277 -1.843360 -0.239079 9 6 0 1.290907 1.388479 1.714305 10 1 0 2.013208 2.167562 1.481075 11 1 0 0.530301 1.703653 2.422251 12 6 0 1.671099 0.061276 1.715579 13 1 0 2.656035 -0.258083 1.392216 14 1 0 1.094111 -0.658190 2.282693 15 1 0 0.809414 1.868384 -0.546859 16 1 0 1.531855 -0.114283 -0.768801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387575 0.000000 3 C 2.451610 2.859449 0.000000 4 C 1.410125 2.433320 1.394218 0.000000 5 H 1.088974 2.143265 3.401563 2.150537 0.000000 6 H 2.163733 3.408995 2.133370 1.087137 2.465186 7 H 3.423851 3.945482 1.088258 2.144987 4.271985 8 H 2.164639 1.086176 3.936326 3.423180 2.493194 9 C 3.231552 3.014445 2.217394 2.908547 4.037620 10 H 4.047928 3.659081 2.577301 3.620633 4.960773 11 H 3.579102 3.725084 2.463268 3.012847 4.220473 12 C 2.906926 2.324482 3.009070 3.214603 3.555113 13 H 3.497757 2.502497 3.710427 3.999679 4.168969 14 H 2.884508 2.577522 3.552936 3.375751 3.204632 15 H 2.799301 2.717736 1.084843 2.167751 3.869742 16 H 2.152663 1.083990 2.664529 2.735047 3.097771 6 7 8 9 10 6 H 0.000000 7 H 2.434116 0.000000 8 H 4.311163 5.019559 0.000000 9 C 3.674478 2.739766 3.776308 0.000000 10 H 4.417017 2.895712 4.424020 1.087698 0.000000 11 H 3.483112 2.670834 4.498723 1.085837 1.816600 12 C 4.076616 3.818571 2.755881 1.380585 2.146735 13 H 4.959409 4.568303 2.654239 2.162981 2.510952 14 H 4.059476 4.344596 2.793146 2.133224 3.077695 15 H 3.073159 1.807117 3.755141 2.361146 2.377214 16 H 3.807369 3.713479 1.824731 2.912416 3.240442 11 12 13 14 15 11 H 0.000000 12 C 2.120898 0.000000 13 H 3.070526 1.084737 0.000000 14 H 2.432214 1.082666 1.841913 0.000000 15 H 2.986746 3.021054 3.419340 3.804076 0.000000 16 H 3.806680 2.494465 2.440175 3.130346 2.121827 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 1.355844 -0.666298 -0.285461 2 6 0 0.516283 -1.402890 0.537908 3 6 0 0.361606 1.450979 0.448718 4 6 0 1.298111 0.742537 -0.302889 5 1 0 1.891355 -1.169083 -1.089389 6 1 0 1.904683 1.294979 -1.016153 7 1 0 0.299876 2.531335 0.333271 8 1 0 0.449399 -2.484345 0.462018 9 6 0 -1.604351 0.623562 -0.157276 10 1 0 -2.179158 1.069065 0.651557 11 1 0 -1.577691 1.234435 -1.054587 12 6 0 -1.549876 -0.748317 -0.302172 13 1 0 -1.983664 -1.424174 0.427005 14 1 0 -1.308283 -1.173358 -1.268163 15 1 0 0.063506 1.121085 1.438259 16 1 0 0.174274 -0.997371 1.483222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3614784 3.4414050 2.2595048 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9212049254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998704 -0.002947 0.002401 -0.050755 Ang= -5.83 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541096651 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0104 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 0.005815925 0.004211673 0.000468526 2 6 -0.003792934 -0.000803842 0.005511264 3 6 -0.002477989 -0.001912920 -0.005141332 4 6 0.005474602 0.004332212 -0.005362239 5 1 -0.000107631 -0.000546362 -0.002454040 6 1 -0.000268158 -0.002248215 0.005369571 7 1 -0.000527826 -0.000285560 0.001581849 8 1 -0.002068940 -0.001335764 -0.001201547 9 6 -0.002911816 0.006984803 0.010653559 10 1 -0.000276993 -0.001118992 -0.003705414 11 1 0.000097598 0.000076658 -0.000389533 12 6 -0.002192054 -0.004472630 -0.009574281 13 1 0.001429481 0.001120463 0.002247006 14 1 0.001961919 -0.001512646 0.001412337 15 1 0.000132111 -0.002629749 0.000382599 16 1 -0.000287294 0.000140871 0.000201674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010653559 RMS 0.003499245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006451029 RMS 0.001538433 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04145 0.00024 0.00844 0.01243 0.01529 Eigenvalues --- 0.01829 0.01880 0.02362 0.03072 0.03608 Eigenvalues --- 0.03732 0.03982 0.04704 0.04929 0.05142 Eigenvalues --- 0.05573 0.05916 0.06202 0.06597 0.06849 Eigenvalues --- 0.07733 0.08479 0.08827 0.11559 0.12180 Eigenvalues --- 0.14023 0.18636 0.19388 0.28572 0.28780 Eigenvalues --- 0.29040 0.29065 0.29213 0.29379 0.29554 Eigenvalues --- 0.29851 0.29878 0.29940 0.33018 0.39178 Eigenvalues --- 0.44939 0.51687 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D42 1 -0.59140 -0.54369 -0.20467 -0.18849 0.18149 D3 D24 D25 A15 A9 1 -0.17678 0.17408 0.16014 0.11678 0.11489 RFO step: Lambda0=3.692816997D-06 Lambda=-4.06874898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03798361 RMS(Int)= 0.00149056 Iteration 2 RMS(Cart)= 0.00157119 RMS(Int)= 0.00073103 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00073103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62214 -0.00645 0.00000 -0.01258 -0.01243 2.60971 R2 2.66475 -0.00206 0.00000 -0.00665 -0.00649 2.65826 R3 2.05786 -0.00009 0.00000 0.00049 0.00049 2.05836 R4 2.05257 0.00043 0.00000 0.00146 0.00146 2.05404 R5 4.39263 -0.00146 0.00000 -0.07018 -0.07051 4.32212 R6 2.04844 -0.00017 0.00000 -0.00020 -0.00020 2.04825 R7 2.63469 -0.00571 0.00000 -0.02012 -0.02010 2.61459 R8 2.05651 0.00022 0.00000 -0.00113 -0.00113 2.05538 R9 4.19027 0.00058 0.00000 0.07697 0.07719 4.26745 R10 2.05006 -0.00019 0.00000 -0.00159 -0.00159 2.04846 R11 2.05439 0.00088 0.00000 0.00405 0.00405 2.05844 R12 2.05545 -0.00019 0.00000 -0.00173 -0.00173 2.05372 R13 2.05194 -0.00030 0.00000 -0.00295 -0.00295 2.04898 R14 2.60893 0.00523 0.00000 0.01179 0.01165 2.62058 R15 2.04986 0.00030 0.00000 0.00225 0.00225 2.05211 R16 2.04594 0.00070 0.00000 0.00292 0.00292 2.04886 A1 2.10938 0.00160 0.00000 0.01734 0.01718 2.12656 A2 2.08347 -0.00151 0.00000 -0.01042 -0.01035 2.07312 A3 2.06269 0.00011 0.00000 -0.00358 -0.00363 2.05905 A4 2.12274 -0.00015 0.00000 -0.01605 -0.01706 2.10568 A5 1.74556 -0.00014 0.00000 0.01981 0.01902 1.76458 A6 2.10573 -0.00104 0.00000 -0.00657 -0.00665 2.09909 A7 1.77255 0.00159 0.00000 0.04362 0.04437 1.81692 A8 1.99761 0.00074 0.00000 0.00589 0.00575 2.00336 A9 1.50012 -0.00022 0.00000 -0.01759 -0.01740 1.48271 A10 2.07756 0.00078 0.00000 0.01278 0.01168 2.08924 A11 1.83237 -0.00037 0.00000 -0.02904 -0.02951 1.80287 A12 2.11974 -0.00134 0.00000 -0.01316 -0.01356 2.10618 A13 1.86623 -0.00179 0.00000 -0.03583 -0.03588 1.83035 A14 1.96391 0.00105 0.00000 0.02952 0.02949 1.99339 A15 1.46277 0.00118 0.00000 0.01159 0.01167 1.47444 A16 2.12763 0.00094 0.00000 0.00472 0.00370 2.13133 A17 2.08629 -0.00241 0.00000 -0.02586 -0.02635 2.05994 A18 2.06038 0.00135 0.00000 0.01212 0.01135 2.07174 A19 1.68351 -0.00048 0.00000 -0.06311 -0.06413 1.61939 A20 1.56494 0.00092 0.00000 0.00938 0.01050 1.57544 A21 1.94389 -0.00201 0.00000 -0.02762 -0.02880 1.91509 A22 1.97911 0.00045 0.00000 0.02436 0.02352 2.00263 A23 2.10122 -0.00004 0.00000 -0.00605 -0.00891 2.09231 A24 2.06160 0.00061 0.00000 0.03063 0.03009 2.09169 A25 1.85143 0.00017 0.00000 0.03830 0.03724 1.88867 A26 1.50782 0.00104 0.00000 0.05137 0.05277 1.56058 A27 1.58435 0.00048 0.00000 0.01511 0.01522 1.59957 A28 2.13270 -0.00008 0.00000 -0.02331 -0.02606 2.10665 A29 2.08582 0.00006 0.00000 0.00743 0.00574 2.09157 A30 2.03131 -0.00047 0.00000 -0.01379 -0.01584 2.01546 D1 2.98847 0.00176 0.00000 0.03203 0.03142 3.01989 D2 1.06256 -0.00005 0.00000 -0.02994 -0.03032 1.03224 D3 -0.52951 0.00048 0.00000 -0.01980 -0.01979 -0.54929 D4 0.10185 0.00087 0.00000 0.01748 0.01705 0.11889 D5 -1.82407 -0.00094 0.00000 -0.04449 -0.04469 -1.86875 D6 2.86705 -0.00040 0.00000 -0.03435 -0.03416 2.83289 D7 -0.05501 0.00099 0.00000 0.04171 0.04199 -0.01302 D8 -3.05095 0.00190 0.00000 0.11433 0.11377 -2.93718 D9 2.83457 0.00163 0.00000 0.05507 0.05526 2.88983 D10 -0.16137 0.00254 0.00000 0.12769 0.12705 -0.03433 D11 -1.02709 0.00146 0.00000 0.07693 0.07765 -0.94944 D12 3.11793 0.00121 0.00000 0.08166 0.08150 -3.08376 D13 1.08655 0.00173 0.00000 0.09727 0.09752 1.18407 D14 3.06708 0.00110 0.00000 0.07106 0.07111 3.13819 D15 0.92891 0.00085 0.00000 0.07579 0.07495 1.00386 D16 -1.10247 0.00137 0.00000 0.09140 0.09098 -1.01149 D17 1.07479 0.00037 0.00000 0.06781 0.06825 1.14304 D18 -1.06338 0.00012 0.00000 0.07254 0.07210 -0.99128 D19 -3.09476 0.00064 0.00000 0.08815 0.08812 -3.00664 D20 -3.04749 0.00058 0.00000 0.03005 0.03057 -3.01692 D21 -0.04948 -0.00062 0.00000 -0.04457 -0.04470 -0.09418 D22 -0.96077 -0.00156 0.00000 -0.03160 -0.03150 -0.99227 D23 2.03725 -0.00276 0.00000 -0.10622 -0.10677 1.93048 D24 0.64295 -0.00076 0.00000 -0.03942 -0.03917 0.60377 D25 -2.64223 -0.00196 0.00000 -0.11404 -0.11444 -2.75667 D26 2.91299 -0.00102 0.00000 0.01639 0.01657 2.92956 D27 -1.38904 -0.00048 0.00000 0.03936 0.03884 -1.35020 D28 0.70983 0.00016 0.00000 0.07104 0.06978 0.77961 D29 -1.14754 -0.00133 0.00000 -0.00584 -0.00476 -1.15229 D30 0.83362 -0.00079 0.00000 0.01712 0.01751 0.85113 D31 2.93250 -0.00015 0.00000 0.04881 0.04845 2.98095 D32 0.80200 0.00010 0.00000 0.02815 0.02873 0.83073 D33 2.78316 0.00064 0.00000 0.05112 0.05100 2.83416 D34 -1.40115 0.00127 0.00000 0.08280 0.08194 -1.31921 D35 0.16434 -0.00076 0.00000 -0.07341 -0.07321 0.09113 D36 1.83941 0.00061 0.00000 0.00709 0.00644 1.84585 D37 -1.58678 -0.00148 0.00000 -0.11877 -0.11843 -1.70522 D38 -1.78502 0.00148 0.00000 0.03630 0.03660 -1.74842 D39 -0.10996 0.00285 0.00000 0.11680 0.11625 0.00629 D40 2.74704 0.00076 0.00000 -0.00906 -0.00862 2.73841 D41 1.93859 -0.00058 0.00000 -0.06344 -0.06363 1.87496 D42 -2.66952 0.00079 0.00000 0.01706 0.01601 -2.65351 D43 0.18747 -0.00129 0.00000 -0.10879 -0.10886 0.07861 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.129108 0.001800 NO RMS Displacement 0.038104 0.001200 NO Predicted change in Energy=-2.500356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467565 -0.567509 -0.147359 2 6 0 0.880749 -0.846098 -0.255045 3 6 0 -0.095718 1.840892 0.007044 4 6 0 -0.945869 0.749827 -0.026408 5 1 0 -1.155770 -1.383046 0.071064 6 1 0 -1.990382 0.891912 0.248066 7 1 0 -0.496150 2.829906 0.218013 8 1 0 1.237830 -1.872510 -0.234222 9 6 0 1.267441 1.383961 1.748497 10 1 0 1.961830 2.176104 1.481245 11 1 0 0.488111 1.678618 2.442381 12 6 0 1.674315 0.059555 1.689481 13 1 0 2.684236 -0.197112 1.383829 14 1 0 1.162432 -0.689022 2.283719 15 1 0 0.819991 1.846459 -0.573045 16 1 0 1.546683 -0.143139 -0.742064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381000 0.000000 3 C 2.441824 2.870904 0.000000 4 C 1.406690 2.436347 1.383582 0.000000 5 H 1.089236 2.131214 3.394346 2.145391 0.000000 6 H 2.145983 3.393699 2.132699 1.089280 2.429679 7 H 3.417125 3.953814 1.087660 2.142130 4.266809 8 H 2.149173 1.086950 3.952962 3.418827 2.462132 9 C 3.226879 3.022726 2.258240 2.907087 4.042532 10 H 4.010203 3.649266 2.553260 3.572394 4.937165 11 H 3.558814 3.715436 2.509593 3.002311 4.207051 12 C 2.890474 2.287168 3.022709 3.207197 3.565074 13 H 3.523575 2.521836 3.711757 4.007883 4.227936 14 H 2.929470 2.559168 3.628588 3.442660 3.278960 15 H 2.768800 2.711951 1.084001 2.149344 3.840340 16 H 2.142653 1.083885 2.682354 2.742694 3.082499 6 7 8 9 10 6 H 0.000000 7 H 2.447335 0.000000 8 H 4.277380 5.032288 0.000000 9 C 3.620333 2.746524 3.812696 0.000000 10 H 4.334727 2.839873 4.456263 1.086780 0.000000 11 H 3.402477 2.691106 4.509633 1.084275 1.828421 12 C 4.024984 3.814575 2.761165 1.386751 2.146114 13 H 4.932340 4.542777 2.741740 2.154085 2.482643 14 H 4.072281 4.404645 2.783227 2.143536 3.080901 15 H 3.079542 1.823505 3.757674 2.409082 2.373303 16 H 3.816086 3.732816 1.828665 2.934775 3.239497 11 12 13 14 15 11 H 0.000000 12 C 2.143665 0.000000 13 H 3.076013 1.085929 0.000000 14 H 2.466901 1.084209 1.835119 0.000000 15 H 3.038275 3.006979 3.388355 3.834975 0.000000 16 H 3.818385 2.443315 2.411714 3.098548 2.124888 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 1.334990 -0.683454 -0.283666 2 6 0 0.480054 -1.421182 0.511320 3 6 0 0.413277 1.448640 0.469414 4 6 0 1.306778 0.722878 -0.298197 5 1 0 1.885387 -1.191662 -1.074376 6 1 0 1.863413 1.237911 -1.080137 7 1 0 0.345320 2.526726 0.342467 8 1 0 0.439672 -2.503991 0.425556 9 6 0 -1.597571 0.659635 -0.189072 10 1 0 -2.115841 1.140628 0.636236 11 1 0 -1.539001 1.252189 -1.095219 12 6 0 -1.555138 -0.724355 -0.265573 13 1 0 -2.040260 -1.336485 0.488879 14 1 0 -1.390196 -1.206936 -1.222348 15 1 0 0.113234 1.096636 1.449783 16 1 0 0.143936 -1.027984 1.463804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3455369 3.4586301 2.2583755 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0544666277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000332 -0.002413 0.010474 Ang= 1.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543609321 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0103 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 -0.000809339 -0.000297136 -0.000090627 2 6 0.001142824 0.000379607 0.001383154 3 6 -0.000062006 0.000771537 -0.001428423 4 6 -0.001120594 0.000353796 -0.000755932 5 1 -0.000133519 0.000002056 -0.000737825 6 1 0.000492305 -0.000213047 0.001335704 7 1 0.000167818 -0.000036334 0.000055252 8 1 -0.000417060 -0.000174403 -0.000129167 9 6 0.000322184 -0.000351876 0.002209145 10 1 -0.000045803 -0.000223284 -0.000574965 11 1 -0.000203933 -0.000331644 -0.000108209 12 6 -0.001182955 0.000679209 -0.001846952 13 1 0.000096497 0.000460736 0.000164746 14 1 0.000824016 -0.000159671 0.000364693 15 1 0.000344190 -0.000323191 0.000287594 16 1 0.000585376 -0.000536355 -0.000128187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209145 RMS 0.000715289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070294 RMS 0.000289527 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 19 20 21 22 23 25 26 27 28 29 30 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 --- -0.04147 0.00186 0.00829 0.01253 0.01491 Eigenvalues --- 0.01797 0.01862 0.02405 0.03074 0.03659 Eigenvalues --- 0.03714 0.04014 0.04718 0.04922 0.05136 Eigenvalues --- 0.05566 0.05905 0.06219 0.06542 0.06828 Eigenvalues --- 0.07751 0.08482 0.08784 0.11591 0.12211 Eigenvalues --- 0.14141 0.18635 0.19373 0.28574 0.28780 Eigenvalues --- 0.29046 0.29069 0.29213 0.29378 0.29554 Eigenvalues --- 0.29852 0.29879 0.29946 0.33076 0.39236 Eigenvalues --- 0.45210 0.51798 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D42 1 0.58846 0.54697 0.20448 0.18918 -0.18254 D3 D24 D25 A15 A9 1 0.17605 -0.17432 -0.15954 -0.11694 -0.11566 RFO step: Lambda0=3.183333990D-07 Lambda=-5.33619113D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03011666 RMS(Int)= 0.00055394 Iteration 2 RMS(Cart)= 0.00067927 RMS(Int)= 0.00018454 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 0.00107 0.00000 0.00683 0.00690 2.61661 R2 2.65826 0.00051 0.00000 0.00245 0.00256 2.66082 R3 2.05836 -0.00007 0.00000 -0.00148 -0.00148 2.05688 R4 2.05404 0.00002 0.00000 0.00130 0.00130 2.05534 R5 4.32212 -0.00039 0.00000 -0.03210 -0.03218 4.28994 R6 2.04825 0.00007 0.00000 0.00087 0.00087 2.04912 R7 2.61459 0.00053 0.00000 -0.00222 -0.00217 2.61242 R8 2.05538 -0.00008 0.00000 -0.00083 -0.00083 2.05455 R9 4.26745 0.00054 0.00000 0.02568 0.02568 4.29313 R10 2.04846 0.00013 0.00000 0.00060 0.00060 2.04907 R11 2.05844 -0.00016 0.00000 -0.00122 -0.00122 2.05722 R12 2.05372 -0.00005 0.00000 -0.00099 -0.00099 2.05272 R13 2.04898 -0.00001 0.00000 -0.00019 -0.00019 2.04880 R14 2.62058 -0.00076 0.00000 -0.00314 -0.00326 2.61732 R15 2.05211 -0.00006 0.00000 0.00003 0.00003 2.05214 R16 2.04886 -0.00008 0.00000 -0.00062 -0.00062 2.04824 A1 2.12656 -0.00021 0.00000 0.00052 0.00027 2.12683 A2 2.07312 0.00009 0.00000 -0.00256 -0.00242 2.07070 A3 2.05905 0.00011 0.00000 0.00139 0.00149 2.06055 A4 2.10568 -0.00021 0.00000 -0.01216 -0.01225 2.09343 A5 1.76458 0.00010 0.00000 0.02017 0.01976 1.78435 A6 2.09909 0.00023 0.00000 0.01257 0.01243 2.11152 A7 1.81692 0.00035 0.00000 0.01016 0.01045 1.82737 A8 2.00336 -0.00012 0.00000 -0.01066 -0.01069 1.99267 A9 1.48271 -0.00018 0.00000 -0.00500 -0.00506 1.47765 A10 2.08924 0.00005 0.00000 0.00559 0.00554 2.09478 A11 1.80287 -0.00011 0.00000 -0.01152 -0.01184 1.79103 A12 2.10618 0.00008 0.00000 0.00331 0.00316 2.10934 A13 1.83035 -0.00019 0.00000 -0.01166 -0.01150 1.81885 A14 1.99339 0.00005 0.00000 0.00190 0.00181 1.99521 A15 1.47444 -0.00007 0.00000 0.00025 0.00036 1.47480 A16 2.13133 -0.00009 0.00000 -0.00195 -0.00232 2.12901 A17 2.05994 -0.00005 0.00000 -0.00115 -0.00111 2.05882 A18 2.07174 0.00007 0.00000 -0.00170 -0.00167 2.07007 A19 1.61939 -0.00025 0.00000 -0.02654 -0.02643 1.59295 A20 1.57544 0.00006 0.00000 0.01670 0.01706 1.59250 A21 1.91509 0.00000 0.00000 -0.01126 -0.01204 1.90306 A22 2.00263 0.00023 0.00000 0.01078 0.01083 2.01346 A23 2.09231 -0.00018 0.00000 -0.00167 -0.00194 2.09036 A24 2.09169 0.00006 0.00000 0.00169 0.00168 2.09337 A25 1.88867 0.00036 0.00000 0.01694 0.01619 1.90486 A26 1.56058 0.00000 0.00000 0.01205 0.01248 1.57306 A27 1.59957 0.00009 0.00000 0.00019 0.00043 1.60000 A28 2.10665 -0.00016 0.00000 -0.01004 -0.01019 2.09646 A29 2.09157 0.00003 0.00000 0.00426 0.00412 2.09568 A30 2.01546 -0.00005 0.00000 -0.00628 -0.00643 2.00903 D1 3.01989 0.00010 0.00000 -0.00301 -0.00320 3.01669 D2 1.03224 -0.00032 0.00000 -0.02479 -0.02486 1.00738 D3 -0.54929 -0.00021 0.00000 -0.03328 -0.03332 -0.58261 D4 0.11889 0.00013 0.00000 -0.00009 -0.00021 0.11868 D5 -1.86875 -0.00029 0.00000 -0.02187 -0.02188 -1.89064 D6 2.83289 -0.00018 0.00000 -0.03036 -0.03034 2.80256 D7 -0.01302 0.00034 0.00000 0.02410 0.02406 0.01104 D8 -2.93718 0.00071 0.00000 0.04978 0.04981 -2.88737 D9 2.88983 0.00031 0.00000 0.02068 0.02058 2.91041 D10 -0.03433 0.00069 0.00000 0.04637 0.04633 0.01200 D11 -0.94944 0.00010 0.00000 0.05885 0.05908 -0.89036 D12 -3.08376 0.00021 0.00000 0.06167 0.06171 -3.02205 D13 1.18407 0.00026 0.00000 0.06763 0.06776 1.25183 D14 3.13819 0.00014 0.00000 0.05900 0.05903 -3.08597 D15 1.00386 0.00025 0.00000 0.06182 0.06166 1.06553 D16 -1.01149 0.00030 0.00000 0.06778 0.06772 -0.94378 D17 1.14304 0.00031 0.00000 0.07101 0.07113 1.21418 D18 -0.99128 0.00041 0.00000 0.07383 0.07377 -0.91751 D19 -3.00664 0.00046 0.00000 0.07978 0.07982 -2.92682 D20 -3.01692 0.00023 0.00000 0.00062 0.00074 -3.01619 D21 -0.09418 -0.00016 0.00000 -0.02516 -0.02511 -0.11929 D22 -0.99227 -0.00007 0.00000 -0.01983 -0.01975 -1.01201 D23 1.93048 -0.00046 0.00000 -0.04562 -0.04559 1.88489 D24 0.60377 -0.00020 0.00000 -0.02561 -0.02565 0.57812 D25 -2.75667 -0.00059 0.00000 -0.05140 -0.05150 -2.80816 D26 2.92956 -0.00002 0.00000 0.04120 0.04124 2.97080 D27 -1.35020 0.00021 0.00000 0.05219 0.05204 -1.29817 D28 0.77961 0.00030 0.00000 0.05854 0.05824 0.83785 D29 -1.15229 -0.00011 0.00000 0.03614 0.03633 -1.11596 D30 0.85113 0.00012 0.00000 0.04713 0.04712 0.89826 D31 2.98095 0.00020 0.00000 0.05349 0.05333 3.03428 D32 0.83073 -0.00008 0.00000 0.03804 0.03820 0.86893 D33 2.83416 0.00015 0.00000 0.04903 0.04899 2.88315 D34 -1.31921 0.00023 0.00000 0.05539 0.05520 -1.26401 D35 0.09113 -0.00013 0.00000 -0.06059 -0.06057 0.03057 D36 1.84585 0.00003 0.00000 -0.03878 -0.03892 1.80693 D37 -1.70522 -0.00049 0.00000 -0.07408 -0.07398 -1.77919 D38 -1.74842 0.00028 0.00000 -0.01819 -0.01810 -1.76652 D39 0.00629 0.00045 0.00000 0.00362 0.00355 0.00984 D40 2.73841 -0.00007 0.00000 -0.03168 -0.03151 2.70690 D41 1.87496 -0.00003 0.00000 -0.04633 -0.04641 1.82855 D42 -2.65351 0.00013 0.00000 -0.02452 -0.02476 -2.67827 D43 0.07861 -0.00039 0.00000 -0.05982 -0.05982 0.01879 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.117570 0.001800 NO RMS Displacement 0.030099 0.001200 NO Predicted change in Energy=-2.932510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477270 -0.561536 -0.151974 2 6 0 0.873810 -0.852260 -0.237519 3 6 0 -0.087938 1.843505 -0.010723 4 6 0 -0.946985 0.760641 -0.034460 5 1 0 -1.173407 -1.372448 0.054293 6 1 0 -1.981945 0.909629 0.268495 7 1 0 -0.472807 2.838719 0.197768 8 1 0 1.209407 -1.886463 -0.210071 9 6 0 1.247937 1.378364 1.766997 10 1 0 1.919292 2.191453 1.506004 11 1 0 0.454901 1.635251 2.460209 12 6 0 1.685782 0.067775 1.672395 13 1 0 2.699630 -0.145910 1.347235 14 1 0 1.224648 -0.703984 2.277826 15 1 0 0.837220 1.831949 -0.576145 16 1 0 1.559888 -0.175887 -0.735135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384651 0.000000 3 C 2.440442 2.871157 0.000000 4 C 1.408047 2.440898 1.382432 0.000000 5 H 1.088453 2.132334 3.394823 2.146908 0.000000 6 H 2.145966 3.393471 2.130105 1.088633 2.430533 7 H 3.418198 3.952997 1.087219 2.144104 4.271458 8 H 2.145621 1.087637 3.954176 3.418776 2.451919 9 C 3.228313 3.022208 2.271829 2.905944 4.045149 10 H 4.008909 3.660205 2.539784 3.554687 4.936967 11 H 3.538124 3.693364 2.538415 2.992257 4.181636 12 C 2.898819 2.270140 3.021951 3.213236 3.587125 13 H 3.537381 2.518729 3.684068 4.003588 4.263392 14 H 2.969973 2.544019 3.667429 3.493964 3.337905 15 H 2.763436 2.705732 1.084320 2.150467 3.835131 16 H 2.153791 1.084345 2.705188 2.766304 3.086399 6 7 8 9 10 6 H 0.000000 7 H 2.450283 0.000000 8 H 4.269881 5.032249 0.000000 9 C 3.591289 2.748831 3.816986 0.000000 10 H 4.288840 2.802244 4.480877 1.086254 0.000000 11 H 3.356837 2.725365 4.483542 1.084177 1.834206 12 C 4.016451 3.809483 2.754933 1.385028 2.142947 13 H 4.918840 4.504846 2.770468 2.146398 2.469292 14 H 4.113805 4.445080 2.754655 2.144216 3.076003 15 H 3.084117 1.824471 3.754881 2.421723 2.373914 16 H 3.837994 3.753665 1.823349 2.962039 3.279661 11 12 13 14 15 11 H 0.000000 12 C 2.143060 0.000000 13 H 3.074094 1.085945 0.000000 14 H 2.469372 1.083884 1.831124 0.000000 15 H 3.066644 2.981325 3.328647 3.837474 0.000000 16 H 3.835550 2.423101 2.374063 3.077207 2.139844 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 1.333402 -0.693206 -0.285171 2 6 0 0.457389 -1.430206 0.493732 3 6 0 0.434169 1.440844 0.484873 4 6 0 1.316523 0.714717 -0.293145 5 1 0 1.889296 -1.203048 -1.069882 6 1 0 1.851255 1.227096 -1.091049 7 1 0 0.367491 2.519794 0.368834 8 1 0 0.417417 -2.512161 0.390151 9 6 0 -1.588154 0.678522 -0.215327 10 1 0 -2.091180 1.194901 0.597241 11 1 0 -1.505203 1.237954 -1.140311 12 6 0 -1.565043 -0.706086 -0.240405 13 1 0 -2.055951 -1.273578 0.544603 14 1 0 -1.446626 -1.230376 -1.181628 15 1 0 0.118765 1.075865 1.455986 16 1 0 0.125019 -1.063968 1.458721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3454226 3.4554213 2.2556293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9877403998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000314 -0.000066 0.005838 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543860605 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0103 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 0.001676049 0.001147422 0.000183340 2 6 -0.000734845 -0.000485500 -0.000262454 3 6 0.000541183 0.001004833 0.000072087 4 6 0.000457657 -0.001027480 0.000031986 5 1 -0.000269452 -0.000186017 0.000151189 6 1 -0.000422338 -0.000046360 -0.000311655 7 1 -0.000142156 0.000041199 0.000054051 8 1 -0.000188759 0.000027667 0.000213410 9 6 -0.000199836 0.000151019 0.000201436 10 1 -0.000259042 0.000317983 0.000118276 11 1 -0.000072702 0.000281387 -0.000204108 12 6 0.000386348 -0.001110442 -0.000474003 13 1 0.000245815 0.000118857 0.000071338 14 1 -0.000071385 -0.000153353 0.000229965 15 1 -0.000322075 -0.000339825 -0.000118948 16 1 -0.000624462 0.000258611 0.000044089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676049 RMS 0.000477936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275682 RMS 0.000261804 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 26 27 28 29 30 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 --- -0.04089 0.00143 0.00586 0.01203 0.01429 Eigenvalues --- 0.01804 0.01867 0.02447 0.03047 0.03590 Eigenvalues --- 0.03708 0.04050 0.04725 0.05088 0.05110 Eigenvalues --- 0.05551 0.05792 0.06063 0.06449 0.06809 Eigenvalues --- 0.07748 0.08441 0.08750 0.11520 0.12286 Eigenvalues --- 0.14164 0.18700 0.19335 0.28577 0.28781 Eigenvalues --- 0.29055 0.29075 0.29214 0.29375 0.29553 Eigenvalues --- 0.29847 0.29884 0.29950 0.33147 0.39322 Eigenvalues --- 0.45237 0.51770 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D42 1 -0.59652 -0.53847 -0.20959 -0.18818 0.18265 D3 D24 D25 A9 A15 1 -0.18044 0.17151 0.15657 0.11595 0.11405 RFO step: Lambda0=7.322431726D-07 Lambda=-8.39111212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01700426 RMS(Int)= 0.00015448 Iteration 2 RMS(Cart)= 0.00019286 RMS(Int)= 0.00005039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61661 -0.00128 0.00000 -0.00450 -0.00448 2.61213 R2 2.66082 -0.00058 0.00000 -0.00253 -0.00251 2.65832 R3 2.05688 0.00034 0.00000 0.00188 0.00188 2.05875 R4 2.05534 -0.00008 0.00000 -0.00087 -0.00087 2.05446 R5 4.28994 -0.00006 0.00000 0.01576 0.01575 4.30569 R6 2.04912 -0.00025 0.00000 -0.00102 -0.00102 2.04810 R7 2.61242 0.00034 0.00000 0.00169 0.00169 2.61411 R8 2.05455 0.00010 0.00000 0.00019 0.00019 2.05474 R9 4.29313 -0.00003 0.00000 -0.00790 -0.00790 4.28523 R10 2.04907 -0.00021 0.00000 -0.00062 -0.00062 2.04845 R11 2.05722 0.00031 0.00000 0.00111 0.00111 2.05833 R12 2.05272 0.00005 0.00000 0.00017 0.00017 2.05290 R13 2.04880 -0.00001 0.00000 0.00013 0.00013 2.04893 R14 2.61732 0.00106 0.00000 0.00217 0.00215 2.61948 R15 2.05214 0.00019 0.00000 0.00070 0.00070 2.05284 R16 2.04824 0.00027 0.00000 0.00077 0.00077 2.04902 A1 2.12683 0.00054 0.00000 0.00484 0.00484 2.13167 A2 2.07070 -0.00016 0.00000 0.00074 0.00073 2.07143 A3 2.06055 -0.00035 0.00000 -0.00359 -0.00362 2.05693 A4 2.09343 0.00016 0.00000 0.00211 0.00210 2.09553 A5 1.78435 -0.00008 0.00000 -0.00197 -0.00207 1.78227 A6 2.11152 -0.00042 0.00000 -0.00678 -0.00678 2.10474 A7 1.82737 -0.00016 0.00000 -0.00167 -0.00158 1.82579 A8 1.99267 0.00026 0.00000 0.00781 0.00780 2.00048 A9 1.47765 0.00023 0.00000 -0.00395 -0.00398 1.47367 A10 2.09478 0.00012 0.00000 0.00027 0.00028 2.09507 A11 1.79103 -0.00039 0.00000 -0.00606 -0.00616 1.78487 A12 2.10934 -0.00028 0.00000 -0.00565 -0.00563 2.10371 A13 1.81885 0.00021 0.00000 0.00280 0.00287 1.82171 A14 1.99521 0.00014 0.00000 0.00401 0.00399 1.99920 A15 1.47480 0.00023 0.00000 0.00693 0.00693 1.48173 A16 2.12901 0.00010 0.00000 0.00070 0.00068 2.12969 A17 2.05882 -0.00017 0.00000 -0.00227 -0.00227 2.05655 A18 2.07007 0.00010 0.00000 0.00189 0.00190 2.07196 A19 1.59295 -0.00021 0.00000 -0.00933 -0.00924 1.58371 A20 1.59250 -0.00011 0.00000 0.00312 0.00321 1.59571 A21 1.90306 0.00010 0.00000 0.00378 0.00355 1.90661 A22 2.01346 -0.00023 0.00000 -0.00530 -0.00531 2.00815 A23 2.09036 0.00021 0.00000 0.00367 0.00369 2.09405 A24 2.09337 0.00009 0.00000 0.00213 0.00213 2.09551 A25 1.90486 -0.00027 0.00000 -0.00212 -0.00235 1.90251 A26 1.57306 0.00033 0.00000 0.01151 0.01162 1.58468 A27 1.60000 0.00003 0.00000 -0.00850 -0.00842 1.59158 A28 2.09646 -0.00004 0.00000 -0.00236 -0.00237 2.09409 A29 2.09568 -0.00002 0.00000 0.00045 0.00046 2.09614 A30 2.00903 0.00003 0.00000 0.00177 0.00179 2.01082 D1 3.01669 0.00007 0.00000 0.00000 -0.00005 3.01664 D2 1.00738 0.00026 0.00000 0.00249 0.00241 1.00978 D3 -0.58261 0.00013 0.00000 0.00993 0.00990 -0.57272 D4 0.11868 -0.00007 0.00000 -0.00902 -0.00905 0.10963 D5 -1.89064 0.00012 0.00000 -0.00654 -0.00659 -1.89722 D6 2.80256 -0.00001 0.00000 0.00090 0.00090 2.80346 D7 0.01104 -0.00012 0.00000 -0.01349 -0.01349 -0.00245 D8 -2.88737 -0.00027 0.00000 -0.01525 -0.01521 -2.90258 D9 2.91041 0.00005 0.00000 -0.00394 -0.00400 2.90641 D10 0.01200 -0.00010 0.00000 -0.00571 -0.00572 0.00628 D11 -0.89036 0.00023 0.00000 0.03214 0.03210 -0.85826 D12 -3.02205 0.00020 0.00000 0.03044 0.03040 -2.99165 D13 1.25183 0.00015 0.00000 0.02842 0.02842 1.28025 D14 -3.08597 0.00017 0.00000 0.03147 0.03144 -3.05453 D15 1.06553 0.00013 0.00000 0.02976 0.02974 1.09527 D16 -0.94378 0.00009 0.00000 0.02775 0.02776 -0.91602 D17 1.21418 -0.00016 0.00000 0.02439 0.02436 1.23854 D18 -0.91751 -0.00019 0.00000 0.02268 0.02266 -0.89485 D19 -2.92682 -0.00024 0.00000 0.02066 0.02068 -2.90614 D20 -3.01619 -0.00001 0.00000 0.00044 0.00049 -3.01569 D21 -0.11929 0.00011 0.00000 0.00166 0.00167 -0.11761 D22 -1.01201 0.00003 0.00000 -0.00037 -0.00029 -1.01230 D23 1.88489 0.00015 0.00000 0.00085 0.00089 1.88578 D24 0.57812 0.00001 0.00000 0.00290 0.00292 0.58104 D25 -2.80816 0.00012 0.00000 0.00412 0.00410 -2.80406 D26 2.97080 0.00003 0.00000 0.03131 0.03131 3.00211 D27 -1.29817 -0.00021 0.00000 0.02579 0.02578 -1.27239 D28 0.83785 -0.00014 0.00000 0.03034 0.03035 0.86821 D29 -1.11596 0.00008 0.00000 0.03002 0.03002 -1.08594 D30 0.89826 -0.00016 0.00000 0.02450 0.02449 0.92275 D31 3.03428 -0.00009 0.00000 0.02905 0.02906 3.06334 D32 0.86893 0.00028 0.00000 0.03581 0.03582 0.90475 D33 2.88315 0.00003 0.00000 0.03029 0.03029 2.91344 D34 -1.26401 0.00011 0.00000 0.03484 0.03486 -1.22915 D35 0.03057 -0.00022 0.00000 -0.03573 -0.03576 -0.00519 D36 1.80693 0.00000 0.00000 -0.02389 -0.02393 1.78299 D37 -1.77919 -0.00007 0.00000 -0.02382 -0.02381 -1.80300 D38 -1.76652 -0.00013 0.00000 -0.02837 -0.02835 -1.79487 D39 0.00984 0.00009 0.00000 -0.01652 -0.01653 -0.00669 D40 2.70690 0.00002 0.00000 -0.01646 -0.01640 2.69050 D41 1.82855 -0.00025 0.00000 -0.02825 -0.02828 1.80027 D42 -2.67827 -0.00003 0.00000 -0.01641 -0.01646 -2.69474 D43 0.01879 -0.00010 0.00000 -0.01634 -0.01634 0.00245 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.061236 0.001800 NO RMS Displacement 0.017000 0.001200 NO Predicted change in Energy=-4.251179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478733 -0.557975 -0.144999 2 6 0 0.866793 -0.860731 -0.237751 3 6 0 -0.078059 1.845838 -0.013514 4 6 0 -0.942116 0.765809 -0.036668 5 1 0 -1.182393 -1.362452 0.066118 6 1 0 -1.979295 0.918978 0.258626 7 1 0 -0.459511 2.843824 0.188436 8 1 0 1.195693 -1.896378 -0.202987 9 6 0 1.236115 1.373179 1.773037 10 1 0 1.891925 2.203916 1.528216 11 1 0 0.432379 1.609946 2.461177 12 6 0 1.699089 0.070865 1.667729 13 1 0 2.715503 -0.118674 1.334471 14 1 0 1.257053 -0.713896 2.271424 15 1 0 0.847212 1.823059 -0.577776 16 1 0 1.550509 -0.186511 -0.740343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382282 0.000000 3 C 2.440521 2.875507 0.000000 4 C 1.406721 2.440946 1.383327 0.000000 5 H 1.089446 2.131484 3.393968 2.144246 0.000000 6 H 2.143826 3.393224 2.132563 1.089220 2.424260 7 H 3.418155 3.957833 1.087320 2.145164 4.269693 8 H 2.144385 1.087174 3.957590 3.418352 2.452099 9 C 3.216974 3.028204 2.267648 2.896312 4.030687 10 H 4.005960 3.682608 2.527052 3.542429 4.930330 11 H 3.510294 3.684721 2.537773 2.973387 4.144750 12 C 2.902470 2.278474 3.022477 3.219298 3.594788 13 H 3.547528 2.537766 3.671561 4.005060 4.283608 14 H 2.979323 2.543584 3.681807 3.514706 3.351850 15 H 2.759483 2.705314 1.083991 2.147619 3.831628 16 H 2.147147 1.083808 2.703878 2.759575 3.082527 6 7 8 9 10 6 H 0.000000 7 H 2.453508 0.000000 8 H 4.268473 5.036112 0.000000 9 C 3.583099 2.747527 3.820511 0.000000 10 H 4.271916 2.780961 4.504910 1.086346 0.000000 11 H 3.338388 2.735557 4.469309 1.084245 1.831254 12 C 4.029315 3.812764 2.760983 1.386167 2.146289 13 H 4.926996 4.491158 2.798898 2.146289 2.471890 14 H 4.146273 4.465736 2.743125 2.145859 3.077182 15 H 3.083192 1.826627 3.754479 2.424863 2.381529 16 H 3.831392 3.753098 1.827099 2.974653 3.313166 11 12 13 14 15 11 H 0.000000 12 C 2.145434 0.000000 13 H 3.077377 1.086316 0.000000 14 H 2.473123 1.084294 1.832825 0.000000 15 H 3.074531 2.972906 3.304167 3.836932 0.000000 16 H 3.837604 2.426341 2.380476 3.071643 2.135281 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 1.328229 -0.692086 -0.290965 2 6 0 0.462473 -1.436080 0.488549 3 6 0 0.432795 1.439273 0.491116 4 6 0 1.315500 0.714577 -0.289422 5 1 0 1.883310 -1.195214 -1.081939 6 1 0 1.856391 1.228896 -1.082714 7 1 0 0.369609 2.519218 0.381612 8 1 0 0.420445 -2.516634 0.376370 9 6 0 -1.579973 0.681710 -0.227972 10 1 0 -2.083836 1.223176 0.567694 11 1 0 -1.481064 1.224208 -1.161513 12 6 0 -1.573494 -0.704441 -0.226284 13 1 0 -2.066919 -1.248648 0.574000 14 1 0 -1.467248 -1.248873 -1.157948 15 1 0 0.118957 1.065675 1.459087 16 1 0 0.137174 -1.069525 1.455222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388618 3.4584819 2.2554026 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9810157966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000430 0.000799 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543891595 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0103 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 -0.000656205 -0.000650718 -0.000265951 2 6 0.000202589 0.000204371 0.000135339 3 6 -0.000237961 -0.000326664 -0.000042460 4 6 -0.000157909 0.000442660 0.000252581 5 1 0.000206946 0.000117852 0.000090781 6 1 0.000067353 0.000121587 -0.000114949 7 1 0.000034821 -0.000010076 -0.000044498 8 1 0.000089057 -0.000008614 -0.000026627 9 6 0.000229639 -0.000058902 0.000149953 10 1 0.000055973 -0.000075649 -0.000065540 11 1 -0.000040494 -0.000116619 -0.000003460 12 6 -0.000099007 0.000257134 0.000020163 13 1 -0.000046930 -0.000043980 0.000025982 14 1 0.000029045 0.000066142 -0.000084971 15 1 0.000092936 0.000163614 0.000027107 16 1 0.000230147 -0.000082139 -0.000053452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656205 RMS 0.000198147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459621 RMS 0.000100765 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 26 27 28 29 30 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 --- -0.04137 0.00126 0.00664 0.01127 0.01486 Eigenvalues --- 0.01772 0.01852 0.02476 0.03015 0.03520 Eigenvalues --- 0.03733 0.04091 0.04750 0.05097 0.05110 Eigenvalues --- 0.05581 0.05823 0.06144 0.06431 0.06818 Eigenvalues --- 0.07743 0.08429 0.08745 0.11643 0.12304 Eigenvalues --- 0.14167 0.18671 0.19353 0.28579 0.28782 Eigenvalues --- 0.29060 0.29102 0.29216 0.29375 0.29554 Eigenvalues --- 0.29842 0.29897 0.29964 0.33230 0.39540 Eigenvalues --- 0.45396 0.51859 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 D40 1 -0.57114 -0.56556 -0.20969 -0.19386 -0.19012 D42 D24 D25 A9 R14 1 0.18320 0.16049 0.15209 0.12470 0.11365 RFO step: Lambda0=3.029533006D-07 Lambda=-9.45377597D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393680 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61213 0.00046 0.00000 0.00143 0.00143 2.61356 R2 2.65832 0.00041 0.00000 0.00085 0.00085 2.65917 R3 2.05875 -0.00020 0.00000 -0.00066 -0.00066 2.05809 R4 2.05446 0.00003 0.00000 0.00025 0.00025 2.05471 R5 4.30569 -0.00002 0.00000 -0.01302 -0.01302 4.29267 R6 2.04810 0.00012 0.00000 0.00040 0.00040 2.04850 R7 2.61411 -0.00010 0.00000 -0.00053 -0.00053 2.61358 R8 2.05474 -0.00003 0.00000 -0.00005 -0.00005 2.05469 R9 4.28523 0.00013 0.00000 0.01025 0.01025 4.29548 R10 2.04845 0.00006 0.00000 0.00008 0.00008 2.04852 R11 2.05833 -0.00008 0.00000 -0.00022 -0.00022 2.05811 R12 2.05290 -0.00001 0.00000 -0.00012 -0.00012 2.05278 R13 2.04893 0.00000 0.00000 -0.00012 -0.00012 2.04881 R14 2.61948 -0.00028 0.00000 -0.00033 -0.00033 2.61915 R15 2.05284 -0.00004 0.00000 -0.00005 -0.00005 2.05279 R16 2.04902 -0.00011 0.00000 -0.00015 -0.00015 2.04886 A1 2.13167 -0.00021 0.00000 -0.00176 -0.00176 2.12991 A2 2.07143 0.00003 0.00000 -0.00030 -0.00031 2.07112 A3 2.05693 0.00016 0.00000 0.00096 0.00095 2.05787 A4 2.09553 -0.00004 0.00000 -0.00089 -0.00089 2.09464 A5 1.78227 0.00008 0.00000 0.00273 0.00273 1.78500 A6 2.10474 0.00014 0.00000 0.00103 0.00102 2.10576 A7 1.82579 -0.00002 0.00000 -0.00187 -0.00187 1.82392 A8 2.00048 -0.00009 0.00000 -0.00233 -0.00233 1.99815 A9 1.47367 -0.00005 0.00000 0.00434 0.00434 1.47800 A10 2.09507 -0.00008 0.00000 0.00000 0.00000 2.09506 A11 1.78487 0.00013 0.00000 -0.00005 -0.00005 1.78482 A12 2.10371 0.00014 0.00000 0.00206 0.00206 2.10577 A13 1.82171 0.00000 0.00000 0.00153 0.00153 1.82325 A14 1.99920 -0.00006 0.00000 -0.00082 -0.00082 1.99838 A15 1.48173 -0.00012 0.00000 -0.00444 -0.00444 1.47729 A16 2.12969 -0.00004 0.00000 0.00021 0.00022 2.12991 A17 2.05655 0.00015 0.00000 0.00140 0.00139 2.05795 A18 2.07196 -0.00011 0.00000 -0.00074 -0.00075 2.07122 A19 1.58371 0.00004 0.00000 0.00100 0.00101 1.58471 A20 1.59571 -0.00001 0.00000 -0.00258 -0.00258 1.59313 A21 1.90661 -0.00002 0.00000 -0.00235 -0.00236 1.90425 A22 2.00815 0.00008 0.00000 0.00182 0.00182 2.00997 A23 2.09405 -0.00006 0.00000 0.00011 0.00011 2.09416 A24 2.09551 -0.00002 0.00000 -0.00007 -0.00007 2.09544 A25 1.90251 0.00008 0.00000 0.00217 0.00216 1.90467 A26 1.58468 -0.00006 0.00000 -0.00049 -0.00049 1.58420 A27 1.59158 -0.00003 0.00000 0.00260 0.00260 1.59418 A28 2.09409 0.00002 0.00000 -0.00003 -0.00003 2.09406 A29 2.09614 0.00000 0.00000 -0.00100 -0.00100 2.09514 A30 2.01082 -0.00002 0.00000 -0.00086 -0.00087 2.00996 D1 3.01664 -0.00006 0.00000 -0.00001 -0.00001 3.01663 D2 1.00978 -0.00007 0.00000 0.00079 0.00079 1.01057 D3 -0.57272 -0.00008 0.00000 -0.00620 -0.00620 -0.57892 D4 0.10963 0.00004 0.00000 0.00536 0.00536 0.11499 D5 -1.89722 0.00003 0.00000 0.00616 0.00616 -1.89107 D6 2.80346 0.00002 0.00000 -0.00083 -0.00083 2.80263 D7 -0.00245 0.00002 0.00000 0.00324 0.00324 0.00079 D8 -2.90258 0.00003 0.00000 -0.00079 -0.00079 -2.90337 D9 2.90641 -0.00010 0.00000 -0.00224 -0.00224 2.90417 D10 0.00628 -0.00009 0.00000 -0.00627 -0.00628 0.00001 D11 -0.85826 -0.00006 0.00000 -0.00662 -0.00663 -0.86488 D12 -2.99165 -0.00007 0.00000 -0.00689 -0.00690 -2.99854 D13 1.28025 -0.00005 0.00000 -0.00608 -0.00608 1.27417 D14 -3.05453 -0.00004 0.00000 -0.00607 -0.00607 -3.06060 D15 1.09527 -0.00005 0.00000 -0.00634 -0.00634 1.08893 D16 -0.91602 -0.00003 0.00000 -0.00553 -0.00553 -0.92155 D17 1.23854 0.00007 0.00000 -0.00470 -0.00470 1.23384 D18 -0.89485 0.00006 0.00000 -0.00497 -0.00497 -0.89981 D19 -2.90614 0.00008 0.00000 -0.00416 -0.00415 -2.91029 D20 -3.01569 -0.00001 0.00000 -0.00005 -0.00005 -3.01574 D21 -0.11761 0.00001 0.00000 0.00430 0.00430 -0.11331 D22 -1.01230 0.00004 0.00000 0.00184 0.00185 -1.01046 D23 1.88578 0.00007 0.00000 0.00619 0.00619 1.89197 D24 0.58104 0.00001 0.00000 -0.00296 -0.00296 0.57808 D25 -2.80406 0.00004 0.00000 0.00139 0.00138 -2.80268 D26 3.00211 0.00002 0.00000 -0.00639 -0.00639 2.99572 D27 -1.27239 0.00010 0.00000 -0.00460 -0.00460 -1.27699 D28 0.86821 0.00007 0.00000 -0.00638 -0.00638 0.86183 D29 -1.08594 -0.00001 0.00000 -0.00572 -0.00572 -1.09167 D30 0.92275 0.00007 0.00000 -0.00393 -0.00394 0.91881 D31 3.06334 0.00004 0.00000 -0.00571 -0.00571 3.05763 D32 0.90475 -0.00010 0.00000 -0.00762 -0.00762 0.89713 D33 2.91344 -0.00002 0.00000 -0.00583 -0.00583 2.90760 D34 -1.22915 -0.00005 0.00000 -0.00761 -0.00760 -1.23676 D35 -0.00519 0.00004 0.00000 0.00691 0.00691 0.00172 D36 1.78299 0.00003 0.00000 0.00773 0.00773 1.79072 D37 -1.80300 0.00002 0.00000 0.00268 0.00268 -1.80033 D38 -1.79487 0.00003 0.00000 0.00717 0.00717 -1.78770 D39 -0.00669 0.00001 0.00000 0.00799 0.00799 0.00131 D40 2.69050 0.00001 0.00000 0.00294 0.00294 2.69344 D41 1.80027 0.00001 0.00000 0.00204 0.00204 1.80230 D42 -2.69474 0.00000 0.00000 0.00286 0.00286 -2.69188 D43 0.00245 -0.00001 0.00000 -0.00220 -0.00220 0.00026 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.013376 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-4.582736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478582 -0.558311 -0.145502 2 6 0 0.868777 -0.857199 -0.235398 3 6 0 -0.081769 1.846455 -0.014260 4 6 0 -0.943906 0.765239 -0.036790 5 1 0 -1.179396 -1.364181 0.067953 6 1 0 -1.981840 0.918356 0.255430 7 1 0 -0.464699 2.843798 0.187934 8 1 0 1.199735 -1.892339 -0.200939 9 6 0 1.240166 1.372677 1.773160 10 1 0 1.898524 2.200274 1.524844 11 1 0 0.437420 1.612645 2.461249 12 6 0 1.696665 0.068356 1.666717 13 1 0 2.713070 -0.125752 1.336164 14 1 0 1.251281 -0.713661 2.271365 15 1 0 0.844953 1.826158 -0.576307 16 1 0 1.551764 -0.183715 -0.740423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.440816 2.874401 0.000000 4 C 1.407171 2.440813 1.383045 0.000000 5 H 1.089096 2.131682 3.394072 2.144960 0.000000 6 H 2.145012 3.394043 2.131753 1.089103 2.426734 7 H 3.418438 3.956607 1.087295 2.144888 4.269926 8 H 2.144633 1.087307 3.956726 3.418313 2.451840 9 C 3.219328 3.024001 2.273070 2.900873 4.031427 10 H 4.006305 3.675183 2.532902 3.546468 4.929652 11 H 3.513866 3.682132 2.540151 2.977642 4.147704 12 C 2.899749 2.271583 3.024921 3.218725 3.588863 13 H 3.545291 2.531055 3.677550 4.006537 4.277074 14 H 2.976207 2.539838 3.681752 3.511918 3.344607 15 H 2.760984 2.705030 1.084031 2.148638 3.832926 16 H 2.148618 1.084020 2.705057 2.761155 3.083213 6 7 8 9 10 6 H 0.000000 7 H 2.452265 0.000000 8 H 4.269742 5.035132 0.000000 9 C 3.590437 2.753852 3.815630 0.000000 10 H 4.279247 2.790390 4.496233 1.086284 0.000000 11 H 3.346714 2.738159 4.466909 1.084182 1.832208 12 C 4.030587 3.815936 2.753071 1.385993 2.146148 13 H 4.929537 4.498319 2.788135 2.146091 2.471737 14 H 4.144943 4.465511 2.739385 2.145027 3.076887 15 H 3.083286 1.826155 3.754196 2.425249 2.380086 16 H 3.833098 3.754171 1.826023 2.972802 3.306824 11 12 13 14 15 11 H 0.000000 12 C 2.145182 0.000000 13 H 3.076756 1.086289 0.000000 14 H 2.471867 1.084213 1.832230 0.000000 15 H 3.072200 2.974296 3.310190 3.837319 0.000000 16 H 3.836583 2.424635 2.379959 3.072784 2.136845 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 1.322244 -0.704611 -0.289551 2 6 0 0.445516 -1.437175 0.489865 3 6 0 0.448445 1.437224 0.489295 4 6 0 1.323379 0.702559 -0.290173 5 1 0 1.869821 -1.215148 -1.080526 6 1 0 1.871757 1.211585 -1.081577 7 1 0 0.396073 2.517542 0.378024 8 1 0 0.392410 -2.517588 0.379758 9 6 0 -1.576787 0.693869 -0.226738 10 1 0 -2.075116 1.236152 0.571767 11 1 0 -1.473959 1.237692 -1.159012 12 6 0 -1.576822 -0.692123 -0.227864 13 1 0 -2.076252 -1.235584 0.569159 14 1 0 -1.473760 -1.234173 -1.161179 15 1 0 0.127833 1.068950 1.457131 16 1 0 0.125344 -1.067893 1.457450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405009 3.4576370 2.2552274 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9770171446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000382 0.000167 0.004479 Ang= 0.52 deg. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896451 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0103 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 -0.000058996 -0.000001982 0.000015466 2 6 0.000003044 -0.000001093 -0.000034438 3 6 0.000019037 -0.000044386 0.000037571 4 6 -0.000011516 0.000037243 -0.000032008 5 1 0.000001469 0.000000504 0.000000429 6 1 0.000010270 -0.000000274 0.000010068 7 1 -0.000007031 0.000001064 -0.000017273 8 1 0.000018812 0.000001935 0.000021740 9 6 -0.000004807 -0.000011533 -0.000017747 10 1 -0.000000867 0.000001486 0.000000354 11 1 -0.000009515 -0.000005616 -0.000005008 12 6 0.000013805 0.000008180 0.000019682 13 1 -0.000004982 -0.000004600 0.000000281 14 1 0.000010098 0.000001115 -0.000008754 15 1 0.000003551 0.000017155 0.000009247 16 1 0.000017628 0.000000804 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058996 RMS 0.000017555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050371 RMS 0.000009543 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 26 27 28 29 30 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 --- -0.04214 0.00113 0.00697 0.01160 0.01490 Eigenvalues --- 0.01770 0.01984 0.02549 0.03023 0.03476 Eigenvalues --- 0.03729 0.04109 0.04652 0.05108 0.05163 Eigenvalues --- 0.05602 0.05863 0.06111 0.06377 0.06833 Eigenvalues --- 0.07743 0.08363 0.08726 0.11591 0.12165 Eigenvalues --- 0.14193 0.18668 0.19365 0.28583 0.28782 Eigenvalues --- 0.29061 0.29125 0.29218 0.29377 0.29556 Eigenvalues --- 0.29841 0.29909 0.29975 0.33224 0.40048 Eigenvalues --- 0.45573 0.52022 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D42 1 0.57836 0.56147 0.20274 0.19067 -0.18662 D3 D24 D25 A9 R14 1 0.18623 -0.16213 -0.14808 -0.12075 -0.11450 RFO step: Lambda0=1.857834615D-10 Lambda=-2.42599419D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132051 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00005 0.00000 0.00018 0.00018 2.61374 R2 2.65917 0.00000 0.00000 0.00009 0.00009 2.65925 R3 2.05809 0.00000 0.00000 -0.00005 -0.00005 2.05804 R4 2.05471 0.00000 0.00000 0.00002 0.00002 2.05473 R5 4.29267 0.00000 0.00000 0.00144 0.00144 4.29411 R6 2.04850 0.00001 0.00000 0.00003 0.00003 2.04853 R7 2.61358 -0.00002 0.00000 0.00005 0.00005 2.61362 R8 2.05469 0.00000 0.00000 0.00003 0.00003 2.05472 R9 4.29548 -0.00001 0.00000 -0.00190 -0.00190 4.29358 R10 2.04852 0.00000 0.00000 0.00002 0.00002 2.04854 R11 2.05811 -0.00001 0.00000 -0.00003 -0.00003 2.05807 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05277 R13 2.04881 0.00000 0.00000 0.00003 0.00003 2.04883 R14 2.61915 -0.00001 0.00000 -0.00002 -0.00002 2.61913 R15 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R16 2.04886 -0.00001 0.00000 -0.00006 -0.00006 2.04880 A1 2.12991 -0.00002 0.00000 -0.00013 -0.00013 2.12979 A2 2.07112 0.00001 0.00000 0.00005 0.00005 2.07117 A3 2.05787 0.00001 0.00000 0.00013 0.00013 2.05801 A4 2.09464 0.00001 0.00000 0.00013 0.00013 2.09477 A5 1.78500 0.00001 0.00000 0.00020 0.00020 1.78520 A6 2.10576 0.00000 0.00000 0.00023 0.00023 2.10599 A7 1.82392 -0.00002 0.00000 -0.00016 -0.00016 1.82376 A8 1.99815 -0.00001 0.00000 -0.00015 -0.00015 1.99800 A9 1.47800 0.00000 0.00000 -0.00057 -0.00057 1.47744 A10 2.09506 -0.00002 0.00000 -0.00019 -0.00019 2.09488 A11 1.78482 0.00001 0.00000 0.00018 0.00018 1.78499 A12 2.10577 0.00002 0.00000 0.00018 0.00018 2.10595 A13 1.82325 0.00001 0.00000 0.00008 0.00008 1.82333 A14 1.99838 0.00000 0.00000 -0.00027 -0.00027 1.99810 A15 1.47729 -0.00001 0.00000 0.00042 0.00042 1.47771 A16 2.12991 0.00000 0.00000 -0.00009 -0.00009 2.12982 A17 2.05795 0.00000 0.00000 0.00011 0.00011 2.05806 A18 2.07122 0.00000 0.00000 -0.00012 -0.00012 2.07110 A19 1.58471 -0.00001 0.00000 -0.00028 -0.00028 1.58443 A20 1.59313 -0.00001 0.00000 0.00058 0.00059 1.59372 A21 1.90425 0.00001 0.00000 0.00018 0.00018 1.90442 A22 2.00997 0.00000 0.00000 0.00000 0.00000 2.00997 A23 2.09416 0.00000 0.00000 0.00013 0.00013 2.09429 A24 2.09544 0.00000 0.00000 -0.00033 -0.00033 2.09510 A25 1.90467 -0.00001 0.00000 -0.00020 -0.00020 1.90447 A26 1.58420 0.00001 0.00000 0.00038 0.00038 1.58457 A27 1.59418 0.00000 0.00000 -0.00076 -0.00076 1.59342 A28 2.09406 0.00000 0.00000 0.00017 0.00017 2.09423 A29 2.09514 0.00000 0.00000 0.00006 0.00006 2.09520 A30 2.00996 -0.00001 0.00000 0.00002 0.00002 2.00998 D1 3.01663 -0.00001 0.00000 -0.00038 -0.00038 3.01625 D2 1.01057 0.00000 0.00000 -0.00039 -0.00039 1.01018 D3 -0.57892 0.00000 0.00000 0.00012 0.00012 -0.57880 D4 0.11499 -0.00001 0.00000 -0.00066 -0.00066 0.11433 D5 -1.89107 0.00000 0.00000 -0.00066 -0.00066 -1.89173 D6 2.80263 0.00000 0.00000 -0.00016 -0.00016 2.80247 D7 0.00079 -0.00001 0.00000 -0.00076 -0.00076 0.00004 D8 -2.90337 0.00000 0.00000 -0.00031 -0.00031 -2.90368 D9 2.90417 -0.00001 0.00000 -0.00049 -0.00049 2.90368 D10 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D11 -0.86488 0.00000 0.00000 0.00242 0.00242 -0.86247 D12 -2.99854 0.00000 0.00000 0.00212 0.00212 -2.99643 D13 1.27417 0.00000 0.00000 0.00211 0.00211 1.27628 D14 -3.06060 0.00000 0.00000 0.00225 0.00225 -3.05835 D15 1.08893 -0.00001 0.00000 0.00195 0.00195 1.09087 D16 -0.92155 0.00000 0.00000 0.00194 0.00194 -0.91961 D17 1.23384 0.00001 0.00000 0.00254 0.00254 1.23639 D18 -0.89981 0.00000 0.00000 0.00224 0.00224 -0.89757 D19 -2.91029 0.00001 0.00000 0.00223 0.00223 -2.90806 D20 -3.01574 0.00000 0.00000 -0.00037 -0.00037 -3.01611 D21 -0.11331 -0.00002 0.00000 -0.00079 -0.00079 -0.11410 D22 -1.01046 0.00001 0.00000 -0.00023 -0.00023 -1.01069 D23 1.89197 0.00000 0.00000 -0.00065 -0.00065 1.89132 D24 0.57808 0.00001 0.00000 0.00041 0.00041 0.57849 D25 -2.80268 0.00000 0.00000 -0.00001 -0.00001 -2.80269 D26 2.99572 0.00001 0.00000 0.00251 0.00251 2.99823 D27 -1.27699 0.00001 0.00000 0.00252 0.00252 -1.27447 D28 0.86183 0.00001 0.00000 0.00245 0.00245 0.86428 D29 -1.09167 0.00000 0.00000 0.00242 0.00242 -1.08924 D30 0.91881 0.00000 0.00000 0.00243 0.00243 0.92124 D31 3.05763 0.00000 0.00000 0.00236 0.00236 3.05999 D32 0.89713 -0.00001 0.00000 0.00224 0.00224 0.89937 D33 2.90760 0.00000 0.00000 0.00225 0.00225 2.90985 D34 -1.23676 0.00000 0.00000 0.00218 0.00218 -1.23458 D35 0.00172 0.00000 0.00000 -0.00269 -0.00269 -0.00097 D36 1.79072 0.00000 0.00000 -0.00227 -0.00227 1.78845 D37 -1.80033 0.00000 0.00000 -0.00163 -0.00163 -1.80196 D38 -1.78770 0.00000 0.00000 -0.00252 -0.00252 -1.79022 D39 0.00131 0.00000 0.00000 -0.00210 -0.00210 -0.00079 D40 2.69344 0.00000 0.00000 -0.00146 -0.00146 2.69198 D41 1.80230 0.00000 0.00000 -0.00200 -0.00200 1.80030 D42 -2.69188 0.00000 0.00000 -0.00158 -0.00158 -2.69346 D43 0.00026 0.00000 0.00000 -0.00094 -0.00094 -0.00068 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004686 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.212175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479158 -0.558307 -0.145308 2 6 0 0.868149 -0.857816 -0.235381 3 6 0 -0.080860 1.846223 -0.014174 4 6 0 -0.943748 0.765582 -0.036986 5 1 0 -1.180316 -1.363794 0.068324 6 1 0 -1.981584 0.919491 0.255101 7 1 0 -0.463445 2.843846 0.187384 8 1 0 1.198847 -1.893028 -0.200268 9 6 0 1.239170 1.372567 1.773411 10 1 0 1.896478 2.201406 1.526473 11 1 0 0.435698 1.610544 2.461367 12 6 0 1.697647 0.069000 1.666328 13 1 0 2.714000 -0.123618 1.334767 14 1 0 1.253761 -0.713939 2.270827 15 1 0 0.845995 1.825542 -0.576009 16 1 0 1.551530 -0.184898 -0.740660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383133 0.000000 3 C 2.440819 2.874261 0.000000 4 C 1.407216 2.440851 1.383069 0.000000 5 H 1.089069 2.131774 3.394086 2.145063 0.000000 6 H 2.145109 3.394167 2.131688 1.089085 2.426995 7 H 3.418417 3.956536 1.087313 2.144812 4.269932 8 H 2.144808 1.087317 3.956549 3.418418 2.452070 9 C 3.219069 3.024485 2.272067 2.900190 4.030993 10 H 4.006808 3.677014 2.531721 3.545826 4.929860 11 H 3.512211 3.681340 2.539818 2.976340 4.145460 12 C 2.900693 2.272346 3.024184 3.219235 3.590151 13 H 3.546242 2.532109 3.675752 4.006432 4.278739 14 H 2.977404 2.539779 3.681965 3.513407 3.346350 15 H 2.761208 2.704982 1.084041 2.148776 3.833140 16 H 2.148854 1.084036 2.705167 2.761337 3.083380 6 7 8 9 10 6 H 0.000000 7 H 2.452035 0.000000 8 H 4.269984 5.035024 0.000000 9 C 3.589401 2.753006 3.815907 0.000000 10 H 4.277740 2.788391 4.498079 1.086282 0.000000 11 H 3.344909 2.738702 4.465614 1.084197 1.832218 12 C 4.031332 3.815411 2.753641 1.385984 2.146217 13 H 4.929732 4.496497 2.789773 2.146183 2.472009 14 H 4.147132 4.466247 2.738536 2.145027 3.076749 15 H 3.083322 1.826018 3.754124 2.424778 2.380172 16 H 3.833289 3.754288 1.825957 2.973856 3.309581 11 12 13 14 15 11 H 0.000000 12 C 2.144984 0.000000 13 H 3.076882 1.086282 0.000000 14 H 2.471589 1.084180 1.832208 0.000000 15 H 3.072493 2.973016 3.307526 3.836627 0.000000 16 H 3.836882 2.424749 2.379598 3.072068 2.136998 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 1.323201 -0.703193 -0.289925 2 6 0 0.447347 -1.437164 0.489321 3 6 0 0.446393 1.437097 0.489796 4 6 0 1.322691 0.704023 -0.289681 5 1 0 1.871381 -1.212719 -1.081097 6 1 0 1.870528 1.214276 -1.080644 7 1 0 0.393141 2.517471 0.379317 8 1 0 0.395026 -2.517553 0.378502 9 6 0 -1.576814 0.692674 -0.227670 10 1 0 -2.076079 1.236098 0.569470 11 1 0 -1.473357 1.234978 -1.160775 12 6 0 -1.576792 -0.693311 -0.226987 13 1 0 -2.075426 -1.235911 0.571109 14 1 0 -1.473964 -1.236611 -1.159563 15 1 0 0.125869 1.068111 1.457401 16 1 0 0.126732 -1.068887 1.457160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407124 3.4575366 2.2552031 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9761012507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000034 -0.000469 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896516 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0103 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 0.000059986 0.000048922 -0.000002722 2 6 -0.000039947 0.000001915 -0.000007524 3 6 0.000021378 0.000006986 0.000016067 4 6 0.000016232 -0.000029906 -0.000018966 5 1 -0.000008244 -0.000007879 0.000006165 6 1 -0.000003508 -0.000010101 0.000004758 7 1 -0.000004773 -0.000004618 -0.000002736 8 1 -0.000001531 0.000002758 0.000014653 9 6 -0.000024564 0.000004612 -0.000004083 10 1 -0.000000648 -0.000003421 -0.000010180 11 1 0.000010710 0.000010863 0.000006299 12 6 -0.000007183 -0.000019326 -0.000010694 13 1 0.000005284 0.000004493 0.000010821 14 1 -0.000002105 -0.000011724 -0.000004039 15 1 -0.000008174 -0.000002704 -0.000000356 16 1 -0.000012913 0.000009131 0.000002537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059986 RMS 0.000016292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057019 RMS 0.000009370 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 19 20 22 23 26 27 28 29 30 33 34 35 36 37 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 0 Eigenvalues --- -0.04223 0.00163 0.00719 0.01163 0.01476 Eigenvalues --- 0.01747 0.01975 0.02572 0.02989 0.03442 Eigenvalues --- 0.03714 0.04116 0.04661 0.05097 0.05174 Eigenvalues --- 0.05601 0.05854 0.06075 0.06365 0.06817 Eigenvalues --- 0.07729 0.08385 0.08717 0.11572 0.12131 Eigenvalues --- 0.14196 0.18666 0.19385 0.28587 0.28783 Eigenvalues --- 0.29062 0.29138 0.29219 0.29378 0.29557 Eigenvalues --- 0.29840 0.29915 0.29982 0.33265 0.40039 Eigenvalues --- 0.45631 0.51976 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D3 1 0.58388 0.55871 0.19789 0.19506 0.18605 D42 D24 D25 A9 R14 1 -0.18263 -0.16304 -0.14947 -0.11937 -0.11462 RFO step: Lambda0=6.451818021D-09 Lambda=-7.51031821D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043881 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00006 0.00000 -0.00015 -0.00015 2.61360 R2 2.65925 -0.00004 0.00000 -0.00007 -0.00007 2.65918 R3 2.05804 0.00001 0.00000 0.00005 0.00005 2.05809 R4 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R5 4.29411 -0.00001 0.00000 -0.00005 -0.00005 4.29406 R6 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R7 2.61362 0.00000 0.00000 -0.00003 -0.00003 2.61359 R8 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R9 4.29358 -0.00001 0.00000 0.00037 0.00037 4.29395 R10 2.04854 -0.00001 0.00000 -0.00002 -0.00002 2.04852 R11 2.05807 0.00000 0.00000 0.00002 0.00002 2.05809 R12 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04882 R14 2.61913 0.00001 0.00000 -0.00001 -0.00001 2.61912 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04880 0.00001 0.00000 0.00002 0.00002 2.04882 A1 2.12979 0.00001 0.00000 0.00008 0.00008 2.12987 A2 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07115 A3 2.05801 -0.00001 0.00000 -0.00007 -0.00007 2.05793 A4 2.09477 0.00000 0.00000 0.00004 0.00004 2.09481 A5 1.78520 0.00000 0.00000 -0.00017 -0.00017 1.78503 A6 2.10599 -0.00001 0.00000 -0.00010 -0.00010 2.10589 A7 1.82376 -0.00001 0.00000 -0.00012 -0.00012 1.82364 A8 1.99800 0.00001 0.00000 0.00014 0.00014 1.99814 A9 1.47744 0.00001 0.00000 0.00012 0.00012 1.47756 A10 2.09488 0.00000 0.00000 0.00000 0.00000 2.09488 A11 1.78499 -0.00001 0.00000 0.00000 0.00000 1.78499 A12 2.10595 -0.00001 0.00000 -0.00005 -0.00005 2.10590 A13 1.82333 0.00000 0.00000 0.00007 0.00007 1.82339 A14 1.99810 0.00000 0.00000 0.00007 0.00007 1.99817 A15 1.47771 0.00001 0.00000 -0.00012 -0.00012 1.47759 A16 2.12982 0.00000 0.00000 0.00004 0.00004 2.12986 A17 2.05806 -0.00001 0.00000 -0.00011 -0.00011 2.05795 A18 2.07110 0.00001 0.00000 0.00006 0.00006 2.07117 A19 1.58443 0.00000 0.00000 0.00001 0.00001 1.58445 A20 1.59372 0.00000 0.00000 -0.00012 -0.00012 1.59360 A21 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 A22 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00995 A23 2.09429 0.00000 0.00000 -0.00012 -0.00012 2.09417 A24 2.09510 0.00000 0.00000 0.00017 0.00017 2.09527 A25 1.90447 -0.00001 0.00000 -0.00001 -0.00001 1.90446 A26 1.58457 0.00001 0.00000 -0.00013 -0.00013 1.58444 A27 1.59342 0.00000 0.00000 0.00013 0.00013 1.59355 A28 2.09423 0.00000 0.00000 -0.00006 -0.00006 2.09417 A29 2.09520 0.00001 0.00000 0.00008 0.00008 2.09528 A30 2.00998 0.00000 0.00000 -0.00002 -0.00002 2.00996 D1 3.01625 0.00000 0.00000 -0.00006 -0.00006 3.01619 D2 1.01018 0.00001 0.00000 0.00020 0.00020 1.01038 D3 -0.57880 0.00000 0.00000 0.00018 0.00018 -0.57863 D4 0.11433 -0.00001 0.00000 0.00002 0.00002 0.11435 D5 -1.89173 0.00001 0.00000 0.00027 0.00027 -1.89146 D6 2.80247 0.00000 0.00000 0.00025 0.00025 2.80272 D7 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D8 -2.90368 0.00000 0.00000 0.00007 0.00007 -2.90361 D9 2.90368 0.00000 0.00000 -0.00002 -0.00002 2.90366 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 -0.86247 0.00000 0.00000 -0.00078 -0.00078 -0.86325 D12 -2.99643 0.00000 0.00000 -0.00066 -0.00066 -2.99708 D13 1.27628 0.00001 0.00000 -0.00064 -0.00064 1.27563 D14 -3.05835 0.00000 0.00000 -0.00069 -0.00069 -3.05904 D15 1.09087 0.00000 0.00000 -0.00056 -0.00056 1.09031 D16 -0.91961 0.00001 0.00000 -0.00055 -0.00055 -0.92016 D17 1.23639 -0.00001 0.00000 -0.00086 -0.00086 1.23552 D18 -0.89757 0.00000 0.00000 -0.00074 -0.00074 -0.89831 D19 -2.90806 0.00000 0.00000 -0.00072 -0.00072 -2.90878 D20 -3.01611 0.00000 0.00000 0.00004 0.00004 -3.01607 D21 -0.11410 -0.00001 0.00000 0.00000 0.00000 -0.11410 D22 -1.01069 0.00000 0.00000 0.00013 0.00013 -1.01056 D23 1.89132 -0.00001 0.00000 0.00008 0.00008 1.89141 D24 0.57849 0.00000 0.00000 -0.00003 -0.00003 0.57846 D25 -2.80269 0.00000 0.00000 -0.00007 -0.00007 -2.80276 D26 2.99823 -0.00001 0.00000 -0.00093 -0.00093 2.99729 D27 -1.27447 -0.00001 0.00000 -0.00096 -0.00096 -1.27543 D28 0.86428 0.00000 0.00000 -0.00082 -0.00082 0.86346 D29 -1.08924 0.00000 0.00000 -0.00090 -0.00090 -1.09015 D30 0.92124 -0.00001 0.00000 -0.00093 -0.00093 0.92031 D31 3.05999 0.00000 0.00000 -0.00079 -0.00079 3.05921 D32 0.89937 0.00000 0.00000 -0.00086 -0.00086 0.89851 D33 2.90985 0.00000 0.00000 -0.00088 -0.00088 2.90897 D34 -1.23458 0.00000 0.00000 -0.00074 -0.00074 -1.23532 D35 -0.00097 0.00000 0.00000 0.00087 0.00087 -0.00010 D36 1.78845 0.00000 0.00000 0.00067 0.00067 1.78912 D37 -1.80196 0.00000 0.00000 0.00068 0.00068 -1.80128 D38 -1.79022 0.00000 0.00000 0.00090 0.00090 -1.78932 D39 -0.00079 0.00001 0.00000 0.00069 0.00069 -0.00010 D40 2.69198 0.00001 0.00000 0.00071 0.00071 2.69269 D41 1.80030 0.00000 0.00000 0.00082 0.00082 1.80112 D42 -2.69346 0.00001 0.00000 0.00061 0.00061 -2.69284 D43 -0.00068 0.00001 0.00000 0.00063 0.00063 -0.00005 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-3.432577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2723 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2721 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0842 -DE/DX = 0.0 ! ! R14 R(9,12) 1.386 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0278 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6693 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9151 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0217 -DE/DX = 0.0 ! ! A5 A(1,2,12) 102.2843 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6645 -DE/DX = 0.0 ! ! A7 A(8,2,12) 104.4937 -DE/DX = 0.0 ! ! A8 A(8,2,16) 114.4769 -DE/DX = 0.0 ! ! A9 A(12,2,16) 84.6508 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.0277 -DE/DX = 0.0 ! ! A11 A(4,3,9) 102.2726 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.6621 -DE/DX = 0.0 ! ! A13 A(7,3,9) 104.4689 -DE/DX = 0.0 ! ! A14 A(7,3,15) 114.4828 -DE/DX = 0.0 ! ! A15 A(9,3,15) 84.6665 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0299 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.918 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6654 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.7814 -DE/DX = 0.0 ! ! A20 A(3,9,11) 91.3132 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.1154 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.1628 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9938 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0405 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.1183 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.7894 -DE/DX = 0.0 ! ! A27 A(2,12,14) 91.2964 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9905 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0459 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1631 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 172.8183 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.8793 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -33.1628 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 6.5508 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -108.3882 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 160.5697 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.3688 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.3684 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -49.4157 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -171.6825 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 73.1252 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2308 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5025 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.6898 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 70.8397 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -51.4271 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -166.6194 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -172.8104 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) -6.5375 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -57.9082 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 108.3647 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) 33.145 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) -160.5821 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 171.7859 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -73.022 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 49.5195 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.4091 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7831 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.3246 -DE/DX = 0.0 ! ! D32 D(15,3,9,10) 51.53 -DE/DX = 0.0 ! ! D33 D(15,3,9,11) 166.7222 -DE/DX = 0.0 ! ! D34 D(15,3,9,12) -70.7363 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.0557 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.4708 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.2447 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.5718 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0454 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.2392 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1498 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.3237 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479158 -0.558307 -0.145308 2 6 0 0.868149 -0.857816 -0.235381 3 6 0 -0.080860 1.846223 -0.014174 4 6 0 -0.943748 0.765582 -0.036986 5 1 0 -1.180316 -1.363794 0.068324 6 1 0 -1.981584 0.919491 0.255101 7 1 0 -0.463445 2.843846 0.187384 8 1 0 1.198847 -1.893028 -0.200268 9 6 0 1.239170 1.372567 1.773411 10 1 0 1.896478 2.201406 1.526473 11 1 0 0.435698 1.610544 2.461367 12 6 0 1.697647 0.069000 1.666328 13 1 0 2.714000 -0.123618 1.334767 14 1 0 1.253761 -0.713939 2.270827 15 1 0 0.845995 1.825542 -0.576009 16 1 0 1.551530 -0.184898 -0.740660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383133 0.000000 3 C 2.440819 2.874261 0.000000 4 C 1.407216 2.440851 1.383069 0.000000 5 H 1.089069 2.131774 3.394086 2.145063 0.000000 6 H 2.145109 3.394167 2.131688 1.089085 2.426995 7 H 3.418417 3.956536 1.087313 2.144812 4.269932 8 H 2.144808 1.087317 3.956549 3.418418 2.452070 9 C 3.219069 3.024485 2.272067 2.900190 4.030993 10 H 4.006808 3.677014 2.531721 3.545826 4.929860 11 H 3.512211 3.681340 2.539818 2.976340 4.145460 12 C 2.900693 2.272346 3.024184 3.219235 3.590151 13 H 3.546242 2.532109 3.675752 4.006432 4.278739 14 H 2.977404 2.539779 3.681965 3.513407 3.346350 15 H 2.761208 2.704982 1.084041 2.148776 3.833140 16 H 2.148854 1.084036 2.705167 2.761337 3.083380 6 7 8 9 10 6 H 0.000000 7 H 2.452035 0.000000 8 H 4.269984 5.035024 0.000000 9 C 3.589401 2.753006 3.815907 0.000000 10 H 4.277740 2.788391 4.498079 1.086282 0.000000 11 H 3.344909 2.738702 4.465614 1.084197 1.832218 12 C 4.031332 3.815411 2.753641 1.385984 2.146217 13 H 4.929732 4.496497 2.789773 2.146183 2.472009 14 H 4.147132 4.466247 2.738536 2.145027 3.076749 15 H 3.083322 1.826018 3.754124 2.424778 2.380172 16 H 3.833289 3.754288 1.825957 2.973856 3.309581 11 12 13 14 15 11 H 0.000000 12 C 2.144984 0.000000 13 H 3.076882 1.086282 0.000000 14 H 2.471589 1.084180 1.832208 0.000000 15 H 3.072493 2.973016 3.307526 3.836627 0.000000 16 H 3.836882 2.424749 2.379598 3.072068 2.136998 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 1.323201 -0.703193 -0.289925 2 6 0 0.447347 -1.437164 0.489321 3 6 0 0.446393 1.437097 0.489796 4 6 0 1.322691 0.704023 -0.289681 5 1 0 1.871381 -1.212719 -1.081097 6 1 0 1.870528 1.214276 -1.080644 7 1 0 0.393141 2.517471 0.379317 8 1 0 0.395026 -2.517553 0.378502 9 6 0 -1.576814 0.692674 -0.227670 10 1 0 -2.076079 1.236098 0.569470 11 1 0 -1.473357 1.234978 -1.160775 12 6 0 -1.576792 -0.693311 -0.226987 13 1 0 -2.075426 -1.235911 0.571109 14 1 0 -1.473964 -1.236611 -1.159563 15 1 0 0.125869 1.068111 1.457401 16 1 0 0.126732 -1.068887 1.457160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407124 3.4575366 2.2552031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18099 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80025 -0.73934 -0.71078 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51484 -0.48497 -0.45843 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39986 -0.36127 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09612 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29346 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43179 0.46599 0.50499 0.52397 Alpha virt. eigenvalues -- 0.55564 0.57717 0.58424 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67238 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85456 0.86436 0.86461 Alpha virt. eigenvalues -- 0.86719 0.88480 0.89386 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00751 1.05954 1.07023 Alpha virt. eigenvalues -- 1.11173 1.16087 1.23205 1.28856 1.38668 Alpha virt. eigenvalues -- 1.39800 1.49546 1.52968 1.60921 1.61221 Alpha virt. eigenvalues -- 1.73971 1.76522 1.82975 1.92170 1.93227 Alpha virt. eigenvalues -- 1.96089 1.97571 1.99292 2.03557 2.05344 Alpha virt. eigenvalues -- 2.09032 2.13044 2.19529 2.19760 2.25196 Alpha virt. eigenvalues -- 2.27788 2.27833 2.43193 2.52851 2.57662 Alpha virt. eigenvalues -- 2.60456 2.60925 2.67135 2.70068 2.87015 Alpha virt. eigenvalues -- 3.04997 4.12010 4.22892 4.27926 4.28732 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789129 0.564499 -0.043047 0.546397 0.369504 -0.045298 2 C 0.564499 5.097618 -0.030616 -0.043042 -0.059605 0.006652 3 C -0.043047 -0.030616 5.097608 0.564518 0.006652 -0.059616 4 C 0.546397 -0.043042 0.564518 4.789096 -0.045298 0.369504 5 H 0.369504 -0.059605 0.006652 -0.045298 0.617421 -0.008001 6 H -0.045298 0.006652 -0.059616 0.369504 -0.008001 0.617439 7 H 0.005468 0.000390 0.362270 -0.026903 -0.000159 -0.007312 8 H -0.026903 0.362268 0.000390 0.005468 -0.007310 -0.000159 9 C -0.022202 -0.014180 0.090637 -0.013603 -0.000100 0.000601 10 H 0.000523 0.000869 -0.008631 0.000308 0.000006 -0.000044 11 H 0.000450 0.000599 -0.007009 -0.002512 -0.000006 0.000400 12 C -0.013585 0.090623 -0.014197 -0.022203 0.000602 -0.000100 13 H 0.000311 -0.008623 0.000866 0.000523 -0.000044 0.000006 14 H -0.002517 -0.007001 0.000603 0.000449 0.000398 -0.000006 15 H -0.013393 0.005834 0.370667 -0.029608 -0.000012 0.005451 16 H -0.029604 0.370664 0.005833 -0.013388 0.005449 -0.000012 7 8 9 10 11 12 1 C 0.005468 -0.026903 -0.022202 0.000523 0.000450 -0.013585 2 C 0.000390 0.362268 -0.014180 0.000869 0.000599 0.090623 3 C 0.362270 0.000390 0.090637 -0.008631 -0.007009 -0.014197 4 C -0.026903 0.005468 -0.013603 0.000308 -0.002512 -0.022203 5 H -0.000159 -0.007310 -0.000100 0.000006 -0.000006 0.000602 6 H -0.007312 -0.000159 0.000601 -0.000044 0.000400 -0.000100 7 H 0.573365 -0.000007 -0.004598 0.000386 -0.000780 0.000938 8 H -0.000007 0.573381 0.000937 -0.000025 -0.000024 -0.004593 9 C -0.004598 0.000937 5.022981 0.376828 0.382168 0.570279 10 H 0.000386 -0.000025 0.376828 0.570590 -0.042357 -0.038173 11 H -0.000780 -0.000024 0.382168 -0.042357 0.553337 -0.034308 12 C 0.000938 -0.004593 0.570279 -0.038173 -0.034308 5.022965 13 H -0.000025 0.000388 -0.038184 -0.008116 0.004828 0.376825 14 H -0.000024 -0.000779 -0.034306 0.004826 -0.007942 0.382190 15 H -0.043176 -0.000092 -0.013438 -0.002766 0.000919 -0.006341 16 H -0.000092 -0.043181 -0.006331 0.000431 -0.000001 -0.013432 13 14 15 16 1 C 0.000311 -0.002517 -0.013393 -0.029604 2 C -0.008623 -0.007001 0.005834 0.370664 3 C 0.000866 0.000603 0.370667 0.005833 4 C 0.000523 0.000449 -0.029608 -0.013388 5 H -0.000044 0.000398 -0.000012 0.005449 6 H 0.000006 -0.000006 0.005451 -0.000012 7 H -0.000025 -0.000024 -0.043176 -0.000092 8 H 0.000388 -0.000779 -0.000092 -0.043181 9 C -0.038184 -0.034306 -0.013438 -0.006331 10 H -0.008116 0.004826 -0.002766 0.000431 11 H 0.004828 -0.007942 0.000919 -0.000001 12 C 0.376825 0.382190 -0.006341 -0.013432 13 H 0.570638 -0.042360 0.000435 -0.002764 14 H -0.042360 0.553294 -0.000001 0.000915 15 H 0.000435 -0.000001 0.564551 0.005136 16 H -0.002764 0.000915 0.005136 0.564544 Mulliken charges: 1 1 C -0.079733 2 C -0.336950 3 C -0.336929 4 C -0.079706 5 H 0.120503 6 H 0.120494 7 H 0.140256 8 H 0.140240 9 C -0.297489 10 H 0.145345 11 H 0.152236 12 C -0.297491 13 H 0.145297 14 H 0.152261 15 H 0.155834 16 H 0.155832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040771 2 C -0.040878 3 C -0.040838 4 C 0.040787 9 C 0.000091 12 C 0.000067 Electronic spatial extent (au): = 615.2102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0004 Z= 0.0065 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6359 YY= -35.6286 ZZ= -36.7000 XY= -0.0018 XZ= -2.5900 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0262 ZZ= 0.9548 XY= -0.0018 XZ= -2.5900 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6421 YYY= 0.0012 ZZZ= 0.1712 XYY= -1.1147 XXY= 0.0025 XXZ= -1.8806 XZZ= -1.1881 YZZ= -0.0018 YYZ= -1.1628 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2437 YYYY= -313.5935 ZZZZ= -102.5840 XXXY= -0.0108 XXXZ= -16.8183 YYYX= -0.0098 YYYZ= 0.0031 ZZZX= -2.7269 ZZZY= -0.0047 XXYY= -122.2925 XXZZ= -82.8269 YYZZ= -71.9594 XXYZ= 0.0019 YYXZ= -4.1460 ZZXY= 0.0021 N-N= 2.239761012507D+02 E-N=-9.900762783932D+02 KE= 2.321591386885D+02 1\1\GINC-CX1-29-9-3\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\25-Oct-2013\ 0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\op t + freq cyclohexene\\0,1\C,-0.4791583359,-0.5583066923,-0.1453075222\ C,0.8681493287,-0.8578162925,-0.2353813744\C,-0.0808599363,1.846222568 3,-0.0141735391\C,-0.9437477798,0.7655815953,-0.0369864612\H,-1.180316 0821,-1.3637943731,0.0683244803\H,-1.9815840223,0.9194905332,0.2551005 058\H,-0.4634447729,2.8438463348,0.1873838503\H,1.1988465394,-1.893028 3852,-0.2002681315\C,1.2391698883,1.3725667698,1.7734110541\H,1.896478 4575,2.2014061785,1.52647268\H,0.4356982141,1.6105438254,2.4613665616\ C,1.6976465616,0.0690003396,1.6663283845\H,2.7139996874,-0.1236178766, 1.3347665514\H,1.2537610356,-0.7139389731,2.2708268233\H,0.8459945729, 1.8255418467,-0.5760086536\H,1.5515300539,-0.1848982189,-0.7406597291\ \Version=ES64L-G09RevD.01\State=1-A\HF=-234.5438965\RMSD=9.091e-09\RMS F=1.629e-05\Dipole=0.1160661,0.0329689,0.0974965\Quadrupole=0.8690589, 1.503775,-2.3728339,-0.0786395,-1.7688984,-0.3032664\PG=C01 [X(C6H10)] \\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 32 minutes 4.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 19:30:07 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------- opt + freq cyclohexene ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4791583359,-0.5583066923,-0.1453075222 C,0,0.8681493287,-0.8578162925,-0.2353813744 C,0,-0.0808599363,1.8462225683,-0.0141735391 C,0,-0.9437477798,0.7655815953,-0.0369864612 H,0,-1.1803160821,-1.3637943731,0.0683244803 H,0,-1.9815840223,0.9194905332,0.2551005058 H,0,-0.4634447729,2.8438463348,0.1873838503 H,0,1.1988465394,-1.8930283852,-0.2002681315 C,0,1.2391698883,1.3725667698,1.7734110541 H,0,1.8964784575,2.2014061785,1.52647268 H,0,0.4356982141,1.6105438254,2.4613665616 C,0,1.6976465616,0.0690003396,1.6663283845 H,0,2.7139996874,-0.1236178766,1.3347665514 H,0,1.2537610356,-0.7139389731,2.2708268233 H,0,0.8459945729,1.8255418467,-0.5760086536 H,0,1.5515300539,-0.1848982189,-0.7406597291 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2723 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2721 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.386 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0278 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6693 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9151 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0217 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 102.2843 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6645 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 104.4937 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 114.4769 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 84.6508 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.0277 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 102.2726 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 120.6621 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 104.4689 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 114.4828 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 84.6665 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 122.0299 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 117.918 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.6654 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 90.7814 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 91.3132 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.1154 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.1628 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9938 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0405 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.1183 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 90.7894 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 91.2964 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9905 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0459 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.1631 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 172.8183 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 57.8793 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -33.1628 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 6.5508 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -108.3882 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 160.5697 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0021 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.3688 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.3684 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0025 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -49.4157 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -171.6825 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 73.1252 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.2308 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5025 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.6898 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 70.8397 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -51.4271 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -166.6194 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -172.8104 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) -6.5375 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -57.9082 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 108.3647 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) 33.145 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) -160.5821 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 171.7859 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -73.022 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 49.5195 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.4091 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.7831 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.3246 calculate D2E/DX2 analytically ! ! D32 D(15,3,9,10) 51.53 calculate D2E/DX2 analytically ! ! D33 D(15,3,9,11) 166.7222 calculate D2E/DX2 analytically ! ! D34 D(15,3,9,12) -70.7363 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) -0.0557 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 102.4708 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -103.2447 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.5718 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0454 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.2392 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.1498 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.3237 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.0392 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 -0.479158 -0.558307 -0.145308 2 6 0 0.868149 -0.857816 -0.235381 3 6 0 -0.080860 1.846223 -0.014174 4 6 0 -0.943748 0.765582 -0.036986 5 1 0 -1.180316 -1.363794 0.068324 6 1 0 -1.981584 0.919491 0.255101 7 1 0 -0.463445 2.843846 0.187384 8 1 0 1.198847 -1.893028 -0.200268 9 6 0 1.239170 1.372567 1.773411 10 1 0 1.896478 2.201406 1.526473 11 1 0 0.435698 1.610544 2.461367 12 6 0 1.697647 0.069000 1.666328 13 1 0 2.714000 -0.123618 1.334767 14 1 0 1.253761 -0.713939 2.270827 15 1 0 0.845995 1.825542 -0.576009 16 1 0 1.551530 -0.184898 -0.740660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383133 0.000000 3 C 2.440819 2.874261 0.000000 4 C 1.407216 2.440851 1.383069 0.000000 5 H 1.089069 2.131774 3.394086 2.145063 0.000000 6 H 2.145109 3.394167 2.131688 1.089085 2.426995 7 H 3.418417 3.956536 1.087313 2.144812 4.269932 8 H 2.144808 1.087317 3.956549 3.418418 2.452070 9 C 3.219069 3.024485 2.272067 2.900190 4.030993 10 H 4.006808 3.677014 2.531721 3.545826 4.929860 11 H 3.512211 3.681340 2.539818 2.976340 4.145460 12 C 2.900693 2.272346 3.024184 3.219235 3.590151 13 H 3.546242 2.532109 3.675752 4.006432 4.278739 14 H 2.977404 2.539779 3.681965 3.513407 3.346350 15 H 2.761208 2.704982 1.084041 2.148776 3.833140 16 H 2.148854 1.084036 2.705167 2.761337 3.083380 6 7 8 9 10 6 H 0.000000 7 H 2.452035 0.000000 8 H 4.269984 5.035024 0.000000 9 C 3.589401 2.753006 3.815907 0.000000 10 H 4.277740 2.788391 4.498079 1.086282 0.000000 11 H 3.344909 2.738702 4.465614 1.084197 1.832218 12 C 4.031332 3.815411 2.753641 1.385984 2.146217 13 H 4.929732 4.496497 2.789773 2.146183 2.472009 14 H 4.147132 4.466247 2.738536 2.145027 3.076749 15 H 3.083322 1.826018 3.754124 2.424778 2.380172 16 H 3.833289 3.754288 1.825957 2.973856 3.309581 11 12 13 14 15 11 H 0.000000 12 C 2.144984 0.000000 13 H 3.076882 1.086282 0.000000 14 H 2.471589 1.084180 1.832208 0.000000 15 H 3.072493 2.973016 3.307526 3.836627 0.000000 16 H 3.836882 2.424749 2.379598 3.072068 2.136998 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 1.323201 -0.703193 -0.289925 2 6 0 0.447347 -1.437164 0.489321 3 6 0 0.446393 1.437097 0.489796 4 6 0 1.322691 0.704023 -0.289681 5 1 0 1.871381 -1.212719 -1.081097 6 1 0 1.870528 1.214276 -1.080644 7 1 0 0.393141 2.517471 0.379317 8 1 0 0.395026 -2.517553 0.378502 9 6 0 -1.576814 0.692674 -0.227670 10 1 0 -2.076079 1.236098 0.569470 11 1 0 -1.473357 1.234978 -1.160775 12 6 0 -1.576792 -0.693311 -0.226987 13 1 0 -2.075426 -1.235911 0.571109 14 1 0 -1.473964 -1.236611 -1.159563 15 1 0 0.125869 1.068111 1.457401 16 1 0 0.126732 -1.068887 1.457160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407124 3.4575366 2.2552031 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9761012507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896516 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18099 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80025 -0.73934 -0.71078 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51484 -0.48497 -0.45843 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39986 -0.36127 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09612 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29346 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43179 0.46599 0.50499 0.52397 Alpha virt. eigenvalues -- 0.55564 0.57717 0.58424 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67238 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85456 0.86436 0.86461 Alpha virt. eigenvalues -- 0.86719 0.88479 0.89386 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00751 1.05954 1.07023 Alpha virt. eigenvalues -- 1.11173 1.16087 1.23205 1.28856 1.38668 Alpha virt. eigenvalues -- 1.39800 1.49546 1.52968 1.60921 1.61221 Alpha virt. eigenvalues -- 1.73971 1.76522 1.82975 1.92170 1.93227 Alpha virt. eigenvalues -- 1.96089 1.97571 1.99292 2.03557 2.05344 Alpha virt. eigenvalues -- 2.09032 2.13044 2.19529 2.19760 2.25196 Alpha virt. eigenvalues -- 2.27788 2.27833 2.43193 2.52851 2.57662 Alpha virt. eigenvalues -- 2.60456 2.60925 2.67135 2.70068 2.87015 Alpha virt. eigenvalues -- 3.04997 4.12010 4.22892 4.27926 4.28732 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789129 0.564499 -0.043047 0.546397 0.369504 -0.045298 2 C 0.564499 5.097619 -0.030616 -0.043042 -0.059605 0.006652 3 C -0.043047 -0.030616 5.097608 0.564518 0.006652 -0.059616 4 C 0.546397 -0.043042 0.564518 4.789095 -0.045298 0.369504 5 H 0.369504 -0.059605 0.006652 -0.045298 0.617421 -0.008001 6 H -0.045298 0.006652 -0.059616 0.369504 -0.008001 0.617439 7 H 0.005468 0.000390 0.362270 -0.026903 -0.000159 -0.007312 8 H -0.026903 0.362268 0.000390 0.005468 -0.007310 -0.000159 9 C -0.022202 -0.014180 0.090637 -0.013603 -0.000100 0.000601 10 H 0.000523 0.000869 -0.008631 0.000308 0.000006 -0.000044 11 H 0.000450 0.000599 -0.007009 -0.002512 -0.000006 0.000400 12 C -0.013585 0.090623 -0.014197 -0.022203 0.000602 -0.000100 13 H 0.000311 -0.008623 0.000866 0.000523 -0.000044 0.000006 14 H -0.002517 -0.007001 0.000603 0.000449 0.000398 -0.000006 15 H -0.013393 0.005834 0.370667 -0.029608 -0.000012 0.005451 16 H -0.029604 0.370664 0.005833 -0.013388 0.005449 -0.000012 7 8 9 10 11 12 1 C 0.005468 -0.026903 -0.022202 0.000523 0.000450 -0.013585 2 C 0.000390 0.362268 -0.014180 0.000869 0.000599 0.090623 3 C 0.362270 0.000390 0.090637 -0.008631 -0.007009 -0.014197 4 C -0.026903 0.005468 -0.013603 0.000308 -0.002512 -0.022203 5 H -0.000159 -0.007310 -0.000100 0.000006 -0.000006 0.000602 6 H -0.007312 -0.000159 0.000601 -0.000044 0.000400 -0.000100 7 H 0.573365 -0.000007 -0.004598 0.000386 -0.000780 0.000938 8 H -0.000007 0.573381 0.000937 -0.000025 -0.000024 -0.004593 9 C -0.004598 0.000937 5.022980 0.376828 0.382168 0.570279 10 H 0.000386 -0.000025 0.376828 0.570590 -0.042357 -0.038173 11 H -0.000780 -0.000024 0.382168 -0.042357 0.553337 -0.034308 12 C 0.000938 -0.004593 0.570279 -0.038173 -0.034308 5.022966 13 H -0.000025 0.000388 -0.038183 -0.008116 0.004828 0.376824 14 H -0.000024 -0.000779 -0.034306 0.004826 -0.007942 0.382190 15 H -0.043176 -0.000092 -0.013438 -0.002766 0.000919 -0.006341 16 H -0.000092 -0.043181 -0.006331 0.000431 -0.000001 -0.013432 13 14 15 16 1 C 0.000311 -0.002517 -0.013393 -0.029604 2 C -0.008623 -0.007001 0.005834 0.370664 3 C 0.000866 0.000603 0.370667 0.005833 4 C 0.000523 0.000449 -0.029608 -0.013388 5 H -0.000044 0.000398 -0.000012 0.005449 6 H 0.000006 -0.000006 0.005451 -0.000012 7 H -0.000025 -0.000024 -0.043176 -0.000092 8 H 0.000388 -0.000779 -0.000092 -0.043181 9 C -0.038183 -0.034306 -0.013438 -0.006331 10 H -0.008116 0.004826 -0.002766 0.000431 11 H 0.004828 -0.007942 0.000919 -0.000001 12 C 0.376824 0.382190 -0.006341 -0.013432 13 H 0.570638 -0.042360 0.000435 -0.002764 14 H -0.042360 0.553294 -0.000001 0.000915 15 H 0.000435 -0.000001 0.564551 0.005136 16 H -0.002764 0.000915 0.005136 0.564544 Mulliken charges: 1 1 C -0.079732 2 C -0.336950 3 C -0.336929 4 C -0.079706 5 H 0.120503 6 H 0.120494 7 H 0.140256 8 H 0.140240 9 C -0.297489 10 H 0.145345 11 H 0.152236 12 C -0.297492 13 H 0.145297 14 H 0.152261 15 H 0.155835 16 H 0.155832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040771 2 C -0.040879 3 C -0.040838 4 C 0.040788 9 C 0.000092 12 C 0.000067 APT charges: 1 1 C -0.060572 2 C 0.067038 3 C 0.067057 4 C -0.060625 5 H 0.005100 6 H 0.005086 7 H 0.002057 8 H 0.002020 9 C -0.008286 10 H 0.004385 11 H -0.005161 12 C -0.008368 13 H 0.004300 14 H -0.005082 15 H -0.004482 16 H -0.004465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055472 2 C 0.064593 3 C 0.064631 4 C -0.055539 9 C -0.009063 12 C -0.009150 Electronic spatial extent (au): = 615.2102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= 0.0004 Z= 0.0065 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6359 YY= -35.6286 ZZ= -36.7000 XY= -0.0018 XZ= -2.5900 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0262 ZZ= 0.9548 XY= -0.0018 XZ= -2.5900 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6421 YYY= 0.0012 ZZZ= 0.1712 XYY= -1.1147 XXY= 0.0025 XXZ= -1.8806 XZZ= -1.1881 YZZ= -0.0018 YYZ= -1.1628 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2437 YYYY= -313.5935 ZZZZ= -102.5840 XXXY= -0.0108 XXXZ= -16.8183 YYYX= -0.0098 YYYZ= 0.0031 ZZZX= -2.7269 ZZZY= -0.0047 XXYY= -122.2924 XXZZ= -82.8269 YYZZ= -71.9594 XXYZ= 0.0019 YYXZ= -4.1460 ZZXY= 0.0021 N-N= 2.239761012507D+02 E-N=-9.900762815532D+02 KE= 2.321591397563D+02 Exact polarizability: 76.090 -0.002 80.747 -6.785 -0.002 50.526 Approx polarizability: 130.618 0.001 137.839 -12.370 -0.006 74.219 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 --- -525.1800 -5.3446 -0.0007 -0.0006 -0.0004 10.9440 Low frequencies --- 20.0558 135.8245 203.7598 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9376832 3.0785465 0.8396608 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 -- -525.1797 135.7664 203.7464 Red. masses -- 8.2358 2.1667 3.9494 Frc consts -- 1.3384 0.0235 0.0966 IR Inten -- 5.7927 0.7229 0.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 2 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 3 6 0.36 0.12 0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 4 6 0.01 0.07 0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 5 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 0.20 -0.04 0.13 6 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 -0.20 -0.04 -0.13 7 1 0.24 0.10 0.06 -0.10 -0.06 0.13 -0.31 -0.13 -0.15 8 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 9 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.12 10 1 0.09 0.05 0.06 0.06 0.29 -0.35 0.04 0.02 0.21 11 1 0.13 0.04 0.02 0.21 -0.20 -0.29 -0.08 0.29 0.18 12 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.12 13 1 0.09 -0.05 0.06 -0.06 0.29 0.35 -0.04 0.02 -0.21 14 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 0.08 0.29 -0.18 15 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 -0.07 -0.01 16 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 -0.07 0.01 4 5 6 A A A Frequencies -- 284.5369 377.1683 404.7161 Red. masses -- 2.7211 2.5725 2.8944 Frc consts -- 0.1298 0.2156 0.2793 IR Inten -- 0.3283 0.1097 2.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 0.06 0.05 2 6 -0.05 -0.04 -0.16 -0.02 0.22 0.03 -0.04 0.04 -0.02 3 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 0.04 0.04 0.02 4 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 0.06 -0.05 5 1 0.37 0.03 0.22 0.15 -0.12 0.06 0.14 0.02 0.16 6 1 0.37 -0.03 0.22 0.15 0.12 0.06 -0.14 0.02 -0.16 7 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 -0.12 0.02 -0.07 8 1 -0.03 -0.03 -0.28 -0.06 0.20 0.33 0.12 0.02 0.07 9 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 -0.10 0.07 10 1 0.01 0.00 0.14 -0.04 0.01 0.01 0.31 -0.04 0.06 11 1 -0.27 -0.01 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 12 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.25 -0.10 -0.07 13 1 0.01 0.00 0.14 -0.04 -0.01 0.01 -0.31 -0.04 -0.07 14 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 15 1 -0.14 0.14 -0.15 0.01 -0.47 -0.06 0.29 0.09 0.13 16 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.5949 591.2819 624.1342 Red. masses -- 2.5088 2.0016 1.0936 Frc consts -- 0.3558 0.4123 0.2510 IR Inten -- 0.6243 0.0139 1.6088 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 3 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 4 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 5 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 6 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 7 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 8 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 9 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 10 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 11 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 12 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 14 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 15 1 0.31 -0.09 0.14 0.08 -0.47 -0.21 -0.02 -0.02 0.00 16 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 -0.02 0.03 0.00 10 11 12 A A A Frequencies -- 696.8425 782.5051 815.1994 Red. masses -- 1.2074 1.5040 1.1180 Frc consts -- 0.3455 0.5426 0.4378 IR Inten -- 24.2228 0.5101 0.1679 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 6 0.00 0.04 0.01 0.01 0.04 0.02 0.00 0.01 -0.03 3 6 0.00 -0.04 0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.03 4 6 0.07 0.00 0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 5 1 -0.37 0.05 -0.30 -0.12 0.02 -0.14 -0.03 -0.02 0.01 6 1 -0.37 -0.05 -0.29 0.12 0.02 0.14 -0.03 0.02 0.01 7 1 -0.32 -0.09 -0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 8 1 -0.32 0.09 -0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 10 1 0.02 0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 11 1 -0.02 0.00 -0.01 0.02 0.01 0.03 0.33 -0.05 0.06 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 13 1 0.02 -0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 14 1 -0.02 0.00 -0.01 -0.02 0.02 -0.03 0.33 0.05 0.06 15 1 0.19 0.11 0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 16 1 0.19 -0.11 0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 855.3263 910.3385 951.5536 Red. masses -- 1.0297 1.1533 1.3755 Frc consts -- 0.4438 0.5631 0.7338 IR Inten -- 0.2471 13.8285 17.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.06 0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.03 0.09 0.03 3 6 0.00 0.00 0.00 0.03 0.00 0.01 0.03 -0.09 0.03 4 6 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.06 -0.06 -0.03 5 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 0.23 -0.10 0.27 6 1 0.00 0.01 0.00 0.03 0.03 0.05 0.23 0.10 0.27 7 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 0.08 -0.13 -0.42 8 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 0.08 0.13 -0.42 9 6 0.01 -0.01 -0.02 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 10 1 -0.12 -0.43 0.18 0.34 0.11 0.14 0.14 0.04 0.05 11 1 0.08 0.43 0.25 0.36 0.12 0.11 0.09 0.04 0.03 12 6 0.01 0.01 -0.03 0.07 -0.01 0.02 -0.02 0.01 -0.01 13 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 0.14 -0.04 0.05 14 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 0.09 -0.04 0.03 15 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 0.04 0.28 0.18 16 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 0.04 -0.28 0.18 16 17 18 A A A Frequencies -- 971.4964 984.5852 992.4347 Red. masses -- 1.2879 1.3161 1.1340 Frc consts -- 0.7161 0.7517 0.6580 IR Inten -- 0.1540 2.8192 2.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 -0.01 2 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 -0.04 0.01 -0.02 3 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 0.04 0.01 0.02 4 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 0.01 5 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 0.12 0.01 0.06 6 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 -0.11 0.01 -0.06 7 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 -0.15 -0.01 -0.05 8 1 0.55 0.03 0.01 0.32 -0.04 0.19 0.15 -0.01 0.05 9 6 0.00 0.00 0.01 0.05 0.02 0.04 0.05 0.01 -0.04 10 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 0.29 -0.06 0.16 11 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 -0.53 0.00 -0.11 12 6 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.05 0.01 0.04 13 1 0.05 -0.01 0.03 0.39 -0.07 0.17 -0.29 -0.06 -0.16 14 1 0.11 -0.04 0.05 0.06 -0.07 0.03 0.53 0.00 0.11 15 1 -0.20 0.07 -0.07 -0.21 -0.02 -0.07 -0.19 -0.05 -0.08 16 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 0.19 -0.05 0.08 19 20 21 A A A Frequencies -- 1011.0092 1016.7856 1110.2471 Red. masses -- 1.1860 1.1253 1.6492 Frc consts -- 0.7142 0.6855 1.1977 IR Inten -- 27.8604 5.3329 1.4919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 6 0.06 0.02 0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 3 6 0.06 -0.02 0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 4 6 -0.01 -0.01 -0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 5 1 -0.08 -0.07 -0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 6 1 -0.08 0.07 -0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 7 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 8 1 -0.09 0.06 -0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.02 9 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.00 10 1 -0.28 -0.09 -0.11 -0.22 -0.03 -0.10 -0.08 -0.04 -0.03 11 1 -0.30 -0.13 -0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 12 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 13 1 -0.28 0.09 -0.11 0.22 -0.02 0.10 -0.08 0.04 -0.03 14 1 -0.30 0.13 -0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 15 1 -0.45 0.02 -0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 16 1 -0.45 -0.02 -0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 22 23 24 A A A Frequencies -- 1114.5772 1255.4761 1260.4604 Red. masses -- 1.5294 1.4108 1.7928 Frc consts -- 1.1194 1.3102 1.6781 IR Inten -- 0.4954 0.0416 0.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 3 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 4 6 -0.02 -0.08 0.04 -0.01 0.00 0.02 0.04 -0.04 -0.04 5 1 -0.12 -0.32 0.02 0.06 0.10 -0.05 0.09 0.26 -0.15 6 1 0.12 -0.32 -0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 7 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 8 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 9 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 -0.01 10 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 11 1 0.01 0.00 0.00 -0.09 -0.44 -0.14 0.00 0.37 0.10 12 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.37 -0.06 14 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.36 0.10 15 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 16 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 25 26 27 A A A Frequencies -- 1281.2945 1326.8538 1454.9497 Red. masses -- 1.4709 1.5039 1.2179 Frc consts -- 1.4227 1.5599 1.5190 IR Inten -- 0.2767 1.5186 0.8176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.08 0.05 0.01 -0.06 0.05 0.06 -0.06 2 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 3 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 4 6 0.05 0.02 -0.08 0.05 -0.01 -0.06 -0.05 0.06 0.06 5 1 -0.23 -0.42 0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 6 1 0.23 -0.42 -0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 7 1 0.05 0.01 0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 8 1 -0.05 0.01 -0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 9 6 -0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 10 1 0.08 0.12 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 11 1 -0.02 -0.09 -0.03 0.08 -0.21 -0.05 -0.01 0.00 0.00 12 6 0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 13 1 -0.08 0.12 0.00 0.05 0.20 0.09 0.01 0.00 0.00 14 1 0.02 -0.09 0.03 0.08 0.21 -0.05 0.01 0.00 0.00 15 1 -0.25 0.27 0.14 -0.19 0.23 0.12 0.10 -0.36 -0.10 16 1 0.25 0.27 -0.14 -0.19 -0.23 0.12 -0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.4474 1514.2964 1567.9285 Red. masses -- 1.1082 1.6340 1.4335 Frc consts -- 1.4544 2.2076 2.0764 IR Inten -- 1.1760 6.8544 2.5638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 3 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.04 4 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 5 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 6 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 7 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.26 8 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.26 9 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 10 1 0.02 -0.38 0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 11 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 13 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 0.03 0.27 0.27 14 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 15 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 16 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 31 32 33 A A A Frequencies -- 1613.3792 1617.1700 3152.9594 Red. masses -- 2.4757 2.3637 1.0815 Frc consts -- 3.7968 3.6422 6.3343 IR Inten -- 1.3597 0.6247 3.9584 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 -0.11 -0.10 0.10 0.03 -0.03 -0.04 2 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 0.01 0.00 3 6 -0.06 0.08 0.06 -0.10 0.10 0.10 0.00 0.01 0.00 4 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 -0.03 -0.03 0.04 5 1 -0.10 -0.15 0.05 0.09 0.37 -0.04 -0.34 0.31 0.48 6 1 -0.10 0.14 0.05 -0.09 0.37 0.04 0.34 0.31 -0.49 7 1 0.07 0.06 -0.21 0.16 0.08 -0.33 0.01 -0.20 0.02 8 1 0.08 -0.07 -0.22 -0.16 0.08 0.33 -0.01 -0.20 -0.02 9 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.21 -0.23 0.02 0.00 0.00 -0.02 0.02 0.03 11 1 -0.12 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 12 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 0.02 0.02 -0.03 14 1 -0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 15 1 0.06 -0.35 -0.07 0.06 -0.39 -0.03 0.02 0.03 -0.06 16 1 0.06 0.37 -0.07 -0.05 -0.38 0.03 -0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3162.2553 3163.1649 3170.3954 Red. masses -- 1.0535 1.0644 1.0617 Frc consts -- 6.2068 6.2748 6.2877 IR Inten -- 2.9309 23.0112 27.0253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 2 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 3 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 4 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 5 1 0.05 -0.05 -0.07 -0.19 0.18 0.27 -0.09 0.07 0.12 6 1 -0.05 -0.05 0.08 -0.19 -0.18 0.27 0.09 0.08 -0.12 7 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 8 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.50 0.06 9 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 -0.24 0.27 0.41 0.04 -0.04 -0.06 -0.08 0.09 0.14 11 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.13 12 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 13 1 0.24 0.26 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.14 14 1 -0.05 0.19 0.33 -0.01 0.03 0.05 -0.02 0.07 0.12 15 1 0.04 0.05 -0.13 -0.10 -0.13 0.29 -0.12 -0.15 0.35 16 1 -0.05 0.05 0.13 -0.10 0.13 0.29 0.12 -0.15 -0.35 37 38 39 A A A Frequencies -- 3174.4908 3177.5767 3239.1143 Red. masses -- 1.0664 1.0834 1.1144 Frc consts -- 6.3319 6.4449 6.8887 IR Inten -- 10.5348 7.8690 1.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 3 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 4 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.10 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 6 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 7 1 0.00 0.01 0.00 0.01 -0.27 0.03 -0.01 0.16 -0.02 8 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 9 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 10 1 -0.24 0.26 0.40 0.06 -0.06 -0.10 -0.17 0.19 0.27 11 1 0.05 0.20 -0.36 -0.01 -0.05 0.09 -0.06 -0.27 0.46 12 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 13 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 14 1 0.05 -0.20 -0.36 -0.01 0.05 0.09 0.06 -0.27 -0.46 15 1 0.01 0.01 -0.03 0.09 0.11 -0.26 0.06 0.07 -0.17 16 1 0.01 -0.01 -0.03 0.09 -0.11 -0.26 -0.06 0.07 0.17 40 41 42 A A A Frequencies -- 3244.6143 3247.1046 3263.4776 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9122 6.9205 7.0078 IR Inten -- 8.2178 15.9129 22.2320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 3 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 6 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 7 1 -0.03 0.43 -0.04 0.02 -0.38 0.03 0.00 0.04 0.00 8 1 -0.03 -0.43 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 9 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 10 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 11 1 -0.01 -0.04 0.06 -0.02 -0.10 0.17 0.06 0.28 -0.47 12 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 13 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 14 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 15 1 0.17 0.19 -0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 16 1 0.17 -0.19 -0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 415.77074 521.97313 800.25661 X 0.99977 -0.00007 -0.02152 Y 0.00007 1.00000 -0.00002 Z 0.02152 0.00002 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34071 3.45754 2.25520 1 imaginary frequencies ignored. Zero-point vibrational energy 369073.4 (Joules/Mol) 88.21066 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.34 293.15 409.38 542.66 582.30 (Kelvin) 705.86 850.72 897.99 1002.60 1125.85 1172.89 1230.62 1309.77 1369.07 1397.76 1416.60 1427.89 1454.61 1462.93 1597.40 1603.63 1806.35 1813.52 1843.49 1909.04 2093.35 2147.30 2178.73 2255.90 2321.29 2326.74 4536.40 4549.77 4551.08 4561.49 4567.38 4571.82 4660.36 4668.27 4671.85 4695.41 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146990 Thermal correction to Enthalpy= 0.147934 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.841 11.938 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872911D-51 -51.059030 -117.567761 Total V=0 0.397884D+14 13.599756 31.314596 Vib (Bot) 0.200198D-63 -63.698539 -146.671307 Vib (Bot) 1 0.149937D+01 0.175910 0.405047 Vib (Bot) 2 0.977232D+00 -0.010002 -0.023031 Vib (Bot) 3 0.674073D+00 -0.171293 -0.394416 Vib (Bot) 4 0.480323D+00 -0.318466 -0.733296 Vib (Bot) 5 0.438873D+00 -0.357661 -0.823545 Vib (Bot) 6 0.337794D+00 -0.471348 -1.085320 Vib (Bot) 7 0.254797D+00 -0.593805 -1.367287 Vib (V=0) 0.912529D+01 0.960247 2.211050 Vib (V=0) 1 0.208054D+01 0.318177 0.732629 Vib (V=0) 2 0.159772D+01 0.203500 0.468576 Vib (V=0) 3 0.133927D+01 0.126868 0.292125 Vib (V=0) 4 0.119333D+01 0.076762 0.176750 Vib (V=0) 5 0.116529D+01 0.066434 0.152969 Vib (V=0) 6 0.110341D+01 0.042737 0.098406 Vib (V=0) 7 0.106118D+01 0.025789 0.059380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173712 11.912912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059896 0.000049015 -0.000002717 2 6 -0.000039955 0.000001917 -0.000007532 3 6 0.000021346 0.000006968 0.000016063 4 6 0.000016261 -0.000029955 -0.000018949 5 1 -0.000008231 -0.000007886 0.000006166 6 1 -0.000003479 -0.000010103 0.000004749 7 1 -0.000004761 -0.000004632 -0.000002738 8 1 -0.000001512 0.000002720 0.000014657 9 6 -0.000024600 0.000004740 -0.000004082 10 1 -0.000000654 -0.000003446 -0.000010181 11 1 0.000010714 0.000010847 0.000006296 12 6 -0.000007167 -0.000019341 -0.000010707 13 1 0.000005321 0.000004481 0.000010813 14 1 -0.000002120 -0.000011762 -0.000004011 15 1 -0.000008168 -0.000002704 -0.000000354 16 1 -0.000012890 0.000009142 0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059896 RMS 0.000016295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056976 RMS 0.000009372 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 --- -0.03353 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02216 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03370 0.04377 0.04884 Eigenvalues --- 0.04977 0.05176 0.05481 0.05592 0.05768 Eigenvalues --- 0.06087 0.06487 0.07457 0.09199 0.12111 Eigenvalues --- 0.12624 0.14232 0.16779 0.35302 0.35392 Eigenvalues --- 0.35947 0.35976 0.36006 0.36030 0.36200 Eigenvalues --- 0.36651 0.36687 0.36734 0.37574 0.46100 Eigenvalues --- 0.46298 0.50324 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.58140 0.58139 0.18821 -0.18785 0.17705 D24 D6 D25 A9 A15 1 -0.17699 0.15013 -0.15007 -0.11833 -0.11826 Angle between quadratic step and forces= 78.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050353 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00006 0.00000 -0.00016 -0.00016 2.61359 R2 2.65925 -0.00004 0.00000 -0.00005 -0.00005 2.65920 R3 2.05804 0.00001 0.00000 0.00004 0.00004 2.05809 R4 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R5 4.29411 -0.00001 0.00000 -0.00008 -0.00008 4.29403 R6 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R7 2.61362 0.00000 0.00000 -0.00004 -0.00004 2.61358 R8 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R9 4.29358 -0.00001 0.00000 0.00049 0.00049 4.29407 R10 2.04854 -0.00001 0.00000 -0.00002 -0.00002 2.04852 R11 2.05807 0.00000 0.00000 0.00001 0.00001 2.05809 R12 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R13 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04882 R14 2.61913 0.00001 0.00000 -0.00002 -0.00002 2.61911 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04880 0.00001 0.00000 0.00002 0.00002 2.04882 A1 2.12979 0.00001 0.00000 0.00008 0.00008 2.12987 A2 2.07117 -0.00001 0.00000 -0.00002 -0.00002 2.07115 A3 2.05801 -0.00001 0.00000 -0.00008 -0.00008 2.05793 A4 2.09477 0.00000 0.00000 0.00008 0.00008 2.09485 A5 1.78520 0.00000 0.00000 -0.00019 -0.00019 1.78501 A6 2.10599 -0.00001 0.00000 -0.00007 -0.00007 2.10592 A7 1.82376 -0.00001 0.00000 -0.00032 -0.00032 1.82344 A8 1.99800 0.00001 0.00000 0.00016 0.00016 1.99816 A9 1.47744 0.00001 0.00000 0.00015 0.00015 1.47758 A10 2.09488 0.00000 0.00000 -0.00003 -0.00003 2.09485 A11 1.78499 -0.00001 0.00000 0.00001 0.00001 1.78500 A12 2.10595 -0.00001 0.00000 -0.00003 -0.00003 2.10592 A13 1.82333 0.00000 0.00000 0.00012 0.00012 1.82344 A14 1.99810 0.00000 0.00000 0.00006 0.00006 1.99816 A15 1.47771 0.00001 0.00000 -0.00014 -0.00014 1.47757 A16 2.12982 0.00000 0.00000 0.00004 0.00004 2.12987 A17 2.05806 -0.00001 0.00000 -0.00013 -0.00013 2.05793 A18 2.07110 0.00001 0.00000 0.00005 0.00005 2.07115 A19 1.58443 0.00000 0.00000 0.00001 0.00001 1.58444 A20 1.59372 0.00000 0.00000 -0.00018 -0.00018 1.59354 A21 1.90442 0.00000 0.00000 0.00002 0.00002 1.90445 A22 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00995 A23 2.09429 0.00000 0.00000 -0.00013 -0.00013 2.09416 A24 2.09510 0.00000 0.00000 0.00021 0.00021 2.09531 A25 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A26 1.58457 0.00001 0.00000 -0.00014 -0.00014 1.58443 A27 1.59342 0.00000 0.00000 0.00012 0.00012 1.59355 A28 2.09423 0.00000 0.00000 -0.00007 -0.00007 2.09416 A29 2.09520 0.00001 0.00000 0.00011 0.00011 2.09531 A30 2.00998 0.00000 0.00000 -0.00002 -0.00002 2.00995 D1 3.01625 0.00000 0.00000 -0.00021 -0.00021 3.01604 D2 1.01018 0.00001 0.00000 0.00029 0.00029 1.01048 D3 -0.57880 0.00000 0.00000 0.00025 0.00025 -0.57855 D4 0.11433 -0.00001 0.00000 -0.00009 -0.00009 0.11425 D5 -1.89173 0.00001 0.00000 0.00042 0.00042 -1.89132 D6 2.80247 0.00000 0.00000 0.00037 0.00037 2.80284 D7 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D8 -2.90368 0.00000 0.00000 0.00016 0.00016 -2.90352 D9 2.90368 0.00000 0.00000 -0.00014 -0.00014 2.90354 D10 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -0.86247 0.00000 0.00000 -0.00091 -0.00091 -0.86338 D12 -2.99643 0.00000 0.00000 -0.00077 -0.00077 -2.99719 D13 1.27628 0.00001 0.00000 -0.00074 -0.00074 1.27553 D14 -3.05835 0.00000 0.00000 -0.00076 -0.00076 -3.05912 D15 1.09087 0.00000 0.00000 -0.00062 -0.00062 1.09025 D16 -0.91961 0.00001 0.00000 -0.00060 -0.00060 -0.92021 D17 1.23639 -0.00001 0.00000 -0.00096 -0.00096 1.23542 D18 -0.89757 0.00000 0.00000 -0.00082 -0.00082 -0.89839 D19 -2.90806 0.00000 0.00000 -0.00079 -0.00079 -2.90885 D20 -3.01611 0.00000 0.00000 0.00008 0.00008 -3.01604 D21 -0.11410 -0.00001 0.00000 -0.00014 -0.00014 -0.11424 D22 -1.01069 0.00000 0.00000 0.00021 0.00021 -1.01047 D23 1.89132 -0.00001 0.00000 0.00000 0.00000 1.89133 D24 0.57849 0.00000 0.00000 0.00005 0.00005 0.57854 D25 -2.80269 0.00000 0.00000 -0.00016 -0.00016 -2.80285 D26 2.99823 -0.00001 0.00000 -0.00108 -0.00108 2.99715 D27 -1.27447 -0.00001 0.00000 -0.00110 -0.00110 -1.27557 D28 0.86428 0.00000 0.00000 -0.00094 -0.00094 0.86334 D29 -1.08924 0.00000 0.00000 -0.00105 -0.00105 -1.09030 D30 0.92124 -0.00001 0.00000 -0.00107 -0.00107 0.92017 D31 3.05999 0.00000 0.00000 -0.00092 -0.00092 3.05907 D32 0.89937 0.00000 0.00000 -0.00102 -0.00102 0.89835 D33 2.90985 0.00000 0.00000 -0.00104 -0.00104 2.90881 D34 -1.23458 0.00000 0.00000 -0.00089 -0.00089 -1.23547 D35 -0.00097 0.00000 0.00000 0.00100 0.00100 0.00002 D36 1.78845 0.00000 0.00000 0.00077 0.00077 1.78922 D37 -1.80196 0.00000 0.00000 0.00080 0.00080 -1.80116 D38 -1.79022 0.00000 0.00000 0.00103 0.00104 -1.78918 D39 -0.00079 0.00001 0.00000 0.00081 0.00081 0.00002 D40 2.69198 0.00001 0.00000 0.00084 0.00084 2.69282 D41 1.80030 0.00000 0.00000 0.00089 0.00089 1.80119 D42 -2.69346 0.00001 0.00000 0.00066 0.00066 -2.69280 D43 -0.00068 0.00001 0.00000 0.00069 0.00069 0.00001 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-4.090426D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2723 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2721 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0842 -DE/DX = 0.0 ! ! R14 R(9,12) 1.386 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0278 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6693 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9151 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0217 -DE/DX = 0.0 ! ! A5 A(1,2,12) 102.2843 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6645 -DE/DX = 0.0 ! ! A7 A(8,2,12) 104.4937 -DE/DX = 0.0 ! ! A8 A(8,2,16) 114.4769 -DE/DX = 0.0 ! ! A9 A(12,2,16) 84.6508 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.0277 -DE/DX = 0.0 ! ! A11 A(4,3,9) 102.2726 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.6621 -DE/DX = 0.0 ! ! A13 A(7,3,9) 104.4689 -DE/DX = 0.0 ! ! A14 A(7,3,15) 114.4828 -DE/DX = 0.0 ! ! A15 A(9,3,15) 84.6665 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0299 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.918 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6654 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.7814 -DE/DX = 0.0 ! ! A20 A(3,9,11) 91.3132 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.1154 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.1628 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9938 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0405 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.1183 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.7894 -DE/DX = 0.0 ! ! A27 A(2,12,14) 91.2964 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9905 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0459 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1631 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 172.8183 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.8793 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -33.1628 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 6.5508 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -108.3882 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 160.5697 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -166.3688 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.3684 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -49.4157 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -171.6825 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 73.1252 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2308 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5025 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.6898 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 70.8397 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -51.4271 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -166.6194 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -172.8104 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) -6.5375 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -57.9082 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 108.3647 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) 33.145 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) -160.5821 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 171.7859 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -73.022 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 49.5195 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.4091 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7831 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.3246 -DE/DX = 0.0 ! ! D32 D(15,3,9,10) 51.53 -DE/DX = 0.0 ! ! D33 D(15,3,9,11) 166.7222 -DE/DX = 0.0 ! ! D34 D(15,3,9,12) -70.7363 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.0557 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.4708 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.2447 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.5718 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0454 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.2392 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1498 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.3237 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\25-Oct-2013 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\opt + freq cyclohexene\\0,1\C,-0.4791583359,-0.5583066923,-0.14530 75222\C,0.8681493287,-0.8578162925,-0.2353813744\C,-0.0808599363,1.846 2225683,-0.0141735391\C,-0.9437477798,0.7655815953,-0.0369864612\H,-1. 1803160821,-1.3637943731,0.0683244803\H,-1.9815840223,0.9194905332,0.2 551005058\H,-0.4634447729,2.8438463348,0.1873838503\H,1.1988465394,-1. 8930283852,-0.2002681315\C,1.2391698883,1.3725667698,1.7734110541\H,1. 8964784575,2.2014061785,1.52647268\H,0.4356982141,1.6105438254,2.46136 65616\C,1.6976465616,0.0690003396,1.6663283845\H,2.7139996874,-0.12361 78766,1.3347665514\H,1.2537610356,-0.7139389731,2.2708268233\H,0.84599 45729,1.8255418467,-0.5760086536\H,1.5515300539,-0.1848982189,-0.74065 97291\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5438965\RMSD=4.876e- 09\RMSF=1.629e-05\ZeroPoint=0.1405726\Thermal=0.1469899\Dipole=0.11606 4,0.0329705,0.0974956\DipoleDeriv=-0.0456139,0.0556307,-0.141933,0.089 4517,0.0692427,-0.0058383,-0.0185214,-0.2273508,-0.2053454,0.0717976,0 .0057236,0.0304141,0.0018544,0.0920109,-0.0236273,0.0121387,0.0743262, 0.0373047,0.0865149,-0.0156632,0.0044484,-0.014575,0.0813375,0.0447326 ,0.0515676,-0.0429487,0.0333174,0.0549649,-0.0279145,-0.1334325,-0.067 8406,-0.0619085,-0.0601551,-0.180955,0.1880929,-0.17493,-0.0357466,-0. 08583,0.0181265,-0.0894133,-0.0550517,0.0093894,0.0525253,0.0643224,0. 1060993,-0.1228419,0.0216254,0.0351887,0.0174178,0.0414712,-0.0062888, 0.096323,-0.0276896,0.0966277,0.0325155,0.0761045,0.0242726,0.0483767, -0.1008466,-0.0120587,-0.006703,0.027429,0.0745007,0.0428192,0.0333459 ,0.0181337,0.0632648,-0.1051905,-0.0049278,0.0228475,-0.0537469,0.0684 303,0.0238701,-0.0582113,-0.1102164,0.0705415,0.0365724,0.0354702,-0.1 324687,-0.0297776,-0.0853003,0.0128982,-0.0844569,0.0471352,-0.067636, -0.0471977,-0.0065432,0.0355715,-0.0221776,0.0474531,-0.0191999,0.0197 763,0.0656453,-0.0100026,0.0120646,-0.0396176,0.060045,-0.0288828,-0.0 083488,0.0253075,0.0631912,-0.0610154,-0.0571443,0.0455838,-0.0746815, -0.1380227,-0.0442598,-0.0959951,-0.0818976,0.0503372,0.047302,0.03612 32,0.0401152,0.0317604,0.0263533,0.0359069,0.0546812,0.0005499,-0.0314 713,0.0217778,-0.0018944,-0.0240381,0.070006,0.028557,0.0596891,0.0082 43,-0.0500458,0.0067489,0.0803167,0.0396983,0.0171402,-0.0100321,0.047 6492,0.0207453,0.019459,0.0041079,-0.0289364,0.0538361,-0.0582221,-0.0 413052,0.0524117,0.0430927,0.0063219,0.0238032\Polar=73.6762429,-3.307 2873,79.120956,10.0653114,5.6793893,54.5658388\PG=C01 [X(C6H10)]\NImag =1\\0.70250711,0.00962210,0.67182279,-0.08558407,-0.02701920,0.1559288 3,-0.36832794,0.02510165,0.03348996,0.65550106,0.07927588,-0.12632494, 0.00615000,-0.07155942,0.62857971,0.06604752,-0.01303445,-0.05672662,- 0.17419527,-0.12379151,0.16276112,0.04819546,-0.03603617,-0.01244355,- 0.03635645,-0.00164639,-0.02136280,0.55277145,0.00392539,-0.05388246,- 0.00578886,-0.01739041,-0.00695007,-0.00607208,0.06226745,0.70153088,0 .01630414,-0.02653815,0.00025308,-0.02231097,-0.00709334,-0.01738558,- 0.22660166,0.06275790,0.19270153,-0.13994276,0.09346904,0.02179483,-0. 00778352,0.03329496,0.00151348,-0.21974313,-0.16170392,0.02877621,0.69 011096,0.02286839,-0.28996711,0.00340042,0.07589743,-0.00193144,0.0266 9206,-0.10444069,-0.27801305,0.02465232,0.02717654,0.67311132,0.026709 33,-0.02705155,-0.06276127,-0.00195290,-0.00534485,0.00429858,0.023453 82,-0.00784164,-0.05375320,-0.10819226,0.04164415,0.16714134,-0.171415 09,-0.12882980,0.03517702,-0.01732183,-0.02406554,0.00999032,0.0004156 3,0.00228531,0.00208792,0.00974436,0.00921871,-0.00198789,0.18143519,- 0.12855091,-0.20698572,0.04264928,0.00635400,0.00771556,-0.00272257,0. 00427114,-0.00391121,-0.00052606,-0.02195459,-0.01983921,0.00602856,0. 13888219,0.22080307,0.03600688,0.04756377,-0.04603485,0.00486922,0.002 21409,0.00437934,0.00233905,0.00066850,0.00664086,0.00054414,-0.005735 45,0.00183531,-0.04247918,-0.04490890,0.03707288,-0.00792637,0.0001121 2,0.00273413,0.00212778,0.00215422,0.00186932,-0.01564021,0.00398864,0 .00780944,-0.30413436,0.03553695,0.07311453,0.00076706,0.00017213,-0.0 0133381,0.32494343,0.03114535,-0.00171187,-0.00806866,0.00009435,-0.00 553884,-0.00006780,-0.02558576,0.00506387,0.00981765,0.03489803,-0.063 09639,-0.01541958,-0.00021586,0.00112346,0.00016038,-0.03855912,0.0665 0074,0.00189240,0.00428573,0.00138037,0.00251760,-0.00094626,0.0065565 8,0.00252935,0.00123059,0.00534325,0.07676380,-0.01875997,-0.05717254, -0.00119101,-0.00033737,-0.00321018,-0.08228815,0.01458988,0.04783724, -0.00283990,-0.00267784,0.00209550,-0.00126821,0.00065214,-0.00039509, -0.09144263,0.09652965,0.02917460,0.01166474,-0.02177112,-0.00347545,0 .00040399,-0.00119286,0.00003278,0.00079940,0.00061699,-0.00199874,0.0 8931530,-0.00404987,-0.00151726,-0.00091867,-0.00066263,0.00013147,0.0 0033062,0.09039245,-0.29315767,-0.05380671,0.01231169,-0.01793808,-0.0 0398301,0.00047001,-0.00108563,-0.00013095,-0.00005002,0.00099922,0.00 091668,-0.09782740,0.31055985,-0.00139233,0.00044375,0.00704028,0.0006 8588,0.00157871,-0.00066758,0.02891926,-0.04810382,-0.04525052,0.00160 358,-0.00177190,0.00106610,0.00021885,-0.00043615,0.00033340,-0.001309 78,0.00071469,-0.00446767,-0.02993620,0.05681377,0.04195928,-0.0046370 7,0.03297590,-0.00012757,-0.07925154,0.07721803,0.00234111,-0.00066090 ,-0.00134806,-0.00030403,-0.00555964,-0.00086970,0.00160176,0.00105829 ,-0.00037362,-0.00134486,-0.00053010,0.00164518,0.00022938,0.00045865, 0.00007498,0.00014805,0.08071528,-0.00155072,-0.00206641,0.00053951,0. 08303340,-0.31614769,0.01627515,-0.00026898,-0.00023339,-0.00042908,0. 00092046,0.00125508,0.00113752,0.00019625,0.00101577,-0.00117669,-0.00 000956,-0.00022116,0.00004177,0.00027507,-0.00001999,0.00005920,-0.089 20068,0.33122596,0.00022327,0.00023299,0.00149408,0.00657745,0.0119541 7,-0.03444860,0.00149349,-0.00066694,-0.00091253,-0.00004005,-0.002020 82,0.00698854,-0.00084309,-0.00055754,-0.00474348,-0.00005795,0.000311 71,0.00040308,0.00019410,-0.00002584,0.00044945,-0.00306004,-0.0160900 8,0.02988279,-0.02767147,0.02381590,0.00095661,0.02636809,0.00661741,0 .02237523,0.03603352,0.00543390,0.04107993,-0.01818969,-0.04509996,-0. 01030903,-0.00051796,0.00031750,-0.00148401,-0.00051933,-0.00029614,-0 .00181507,-0.00023805,0.00027171,-0.00275823,0.00001981,0.00032800,-0. 00101999,0.46786036,0.03190982,-0.02976022,-0.00731053,-0.04018811,-0. 01536950,-0.03371414,-0.04130032,-0.02185410,-0.03639281,0.01135943,0. 04152172,0.00109737,0.00094755,-0.00003897,0.00233195,0.00029508,0.000 16625,0.00228181,0.00156720,-0.00009322,0.00590152,-0.00032683,-0.0003 5245,0.00057325,0.01959375,0.68499735,-0.02057219,0.01959664,0.0048529 1,0.02058711,0.00029167,0.01161053,0.04315822,0.00111888,0.02038091,-0 .01329091,-0.03572681,-0.00863730,-0.00038036,0.00023700,-0.00091973,- 0.00013101,-0.00019649,-0.00167890,0.00166213,-0.00029884,0.00129527,- 0.00015275,0.00004869,-0.00143834,-0.27297412,0.05339354,0.26608480,0. 00120944,-0.00195674,-0.00092828,-0.00196684,0.00017653,-0.00134548,-0 .00616060,-0.00256798,-0.00258142,0.00094601,0.00224461,-0.00039092,0. 00004894,0.00008219,0.00017223,0.00008199,0.00011438,0.00008794,-0.000 38381,0.00022638,-0.00000800,0.00004067,-0.00001074,0.00011126,-0.1532 4566,-0.14038409,0.05905754,0.15907873,-0.00010887,0.00049604,0.000261 71,0.00050825,-0.00042593,0.00063133,0.00060221,0.00117670,0.00132435, 0.00011277,-0.00062737,-0.00026779,0.00000898,-0.00000086,-0.00004726, 0.00001788,0.00007738,-0.00011475,-0.00002520,0.00000327,-0.00013218,- 0.00005101,0.00005742,-0.00017644,-0.13244763,-0.21718331,0.04664253,0 .14192797,0.23186815,0.00354619,-0.00414831,-0.00143646,-0.00457637,-0 .00148371,-0.00348978,-0.01155694,-0.00511570,-0.00694738,0.00108199,0 .00509787,-0.00059513,0.00011659,0.00000495,0.00031547,-0.00001059,0.0 0008521,0.00049602,0.00013419,0.00020333,0.00040717,0.00002412,-0.0000 5851,-0.00006575,0.05947844,0.03874634,-0.04773533,-0.05499586,-0.0541 7415,0.05296669,0.00242871,-0.00227526,0.00000098,-0.00293536,-0.00134 754,-0.00247458,-0.00368689,-0.00179010,-0.01038197,0.00189417,0.00470 244,-0.00142162,0.00007408,-0.00005829,0.00013351,-0.00001024,0.000031 22,0.00028532,0.00032841,-0.00014604,0.00067867,-0.00003851,-0.0001057 1,-0.00000896,-0.20410648,0.03820275,0.15387988,-0.01097324,0.00567006 ,0.01019511,0.22078338,0.00010588,0.00004485,0.00013098,0.00024136,-0. 00079750,-0.00012179,-0.00083999,0.00022597,0.00100583,-0.00029840,0.0 0004452,-0.00075638,-0.00004504,-0.00006097,-0.00003175,-0.00001545,0. 00010832,0.00002252,0.00013146,-0.00006907,0.00022990,-0.00005351,0.00 000957,-0.00024124,0.04089046,-0.06911210,-0.03888703,-0.01602359,0.00 693186,0.01594096,-0.05042628,0.06903126,0.00311658,-0.00343305,-0.000 27261,-0.00347400,-0.00111193,-0.00237933,-0.00403069,-0.00126374,-0.0 1232739,0.00164753,0.00560548,0.00075084,0.00005924,-0.00002719,0.0001 5837,-0.00016534,0.00000144,0.00010489,-0.00000887,0.00035162,0.000473 00,-0.00011258,-0.00009980,0.00000627,0.15963845,-0.04758749,-0.151693 15,0.00268135,-0.00121458,-0.00238553,-0.15864005,0.04189255,0.1598558 6,-0.01351011,0.00493001,-0.00649200,-0.00156787,0.00854554,0.01196746 ,-0.00546916,0.00170205,-0.00239506,-0.00170302,-0.00210213,-0.0038094 6,-0.00027008,-0.00002291,-0.00007619,0.00028815,-0.00011437,0.0002140 1,-0.00015241,-0.00007747,-0.00051854,0.00084942,0.00020455,0.00158761 ,-0.12811872,0.11013961,0.03919218,0.00888283,-0.01885612,-0.00276139, -0.00546606,0.02510322,0.00058075,0.55178017,-0.04851724,0.03182101,0. 00109540,0.05251463,0.00705325,0.04949093,0.04648358,0.00976821,0.0377 0219,-0.00838394,-0.05175053,-0.00156907,-0.00072551,0.00027174,-0.002 59508,-0.00079055,-0.00039306,-0.00263258,0.00046837,-0.00005703,-0.00 091274,-0.00139208,-0.00027229,-0.00647787,0.06307828,-0.34822412,-0.0 5261453,0.01416637,-0.02007050,0.00533705,0.00584975,-0.00313963,0.006 70451,-0.09138122,0.63458178,-0.03982605,0.02516067,-0.00358267,0.0436 7353,0.02386721,0.02904895,0.02415442,0.01237308,0.01828944,-0.0048522 5,-0.03639395,0.00089064,-0.00040627,0.00035724,-0.00203476,-0.0003306 1,-0.00034041,-0.00137140,-0.00009082,0.00007337,-0.00156653,0.0009495 2,0.00104020,0.00040137,0.00956839,0.02070760,-0.08170610,-0.00192517, 0.00923039,0.00628747,0.00751634,-0.01836970,0.00451790,-0.21058866,-0 .15458179,0.23260976,0.00165421,-0.00063696,-0.00068851,-0.00496210,-0 .00172207,-0.00155222,-0.00130133,-0.00062511,-0.00086880,-0.00009628, 0.00184695,-0.00036610,0.00014768,-0.00006626,0.00000529,0.00008471,-0 .00003564,0.00011256,0.00001533,-0.00001410,-0.00002924,-0.00012805,-0 .00032661,-0.00011163,-0.00434751,-0.00284362,0.00442552,0.00017889,0. 00032450,-0.00234306,0.00219841,0.00110659,0.00136399,-0.30276137,0.05 231289,0.09711261,0.31698863,0.00097564,-0.00066758,-0.00010027,-0.003 22035,-0.00003907,-0.00146957,-0.00037471,-0.00097048,-0.00094428,-0.0 0039750,0.00104431,-0.00040217,0.00003330,0.00001426,0.00007222,0.0000 4148,-0.00004939,0.00008891,0.00003185,0.00003933,0.00022011,-0.000117 22,-0.00023771,0.00000993,0.03010024,-0.00399754,-0.01148799,-0.000968 60,0.00162949,-0.00105266,0.00260022,-0.00475453,0.00133016,0.04481824 ,-0.05944299,-0.00319031,-0.05283770,0.06187677,0.00407375,-0.00326161 ,-0.00126240,-0.01291295,-0.00218078,-0.00690196,-0.00470338,-0.001318 87,-0.00358861,0.00006715,0.00571279,-0.00068493,0.00006713,-0.0001398 8,0.00049219,0.00011301,0.00001807,0.00032617,-0.00001583,0.00007662,- 0.00002089,0.00024420,-0.00015203,0.00038856,0.00613078,-0.00723318,0. 00343557,-0.00286344,0.00013932,-0.00386732,0.00318982,-0.00109408,0.0 0511005,0.09138511,0.00280528,-0.05599800,-0.09920203,0.01161544,0.065 05299,0.00348605,-0.00199933,-0.00202965,-0.00407429,-0.00005227,-0.00 802297,-0.00293416,0.00010315,-0.00200307,0.00047071,0.00280607,0.0004 5281,0.00004906,-0.00012199,0.00022556,-0.00002199,0.00007226,0.000106 74,-0.00011319,0.00004296,-0.00014712,0.00021418,0.00021600,0.00072627 ,0.01046415,0.00556051,-0.00510203,0.00150291,0.00189529,0.00230000,-0 .00050372,-0.00021481,-0.00257731,-0.10336118,-0.07901197,0.08303817,- 0.00805815,-0.02070869,0.01535047,0.10271746,0.00218610,-0.00081807,-0 .00064830,-0.00180467,0.00097517,-0.00527560,-0.00127960,-0.00073181,- 0.00116166,0.00017017,0.00135546,0.00012662,-0.00000919,0.00004669,0.0 0015376,0.00006977,0.00002126,0.00008547,-0.00000091,0.00004034,0.0001 8802,0.00003465,0.00010769,0.00019262,-0.01369824,-0.02073454,0.016035 20,0.00351671,-0.00401292,0.00134125,-0.00091084,0.00162359,-0.0014260 4,-0.08208271,-0.19898470,0.12458119,0.00268838,0.00523889,-0.00500869 ,0.09129413,0.21603088,0.00501606,-0.00346597,0.00002486,-0.00469531,0 .00039704,-0.01271274,-0.00361901,-0.00108550,-0.00247533,0.00029737,0 .00474243,0.00038235,-0.00012761,-0.00010707,0.00010806,0.00004983,0.0 0003428,0.00017410,-0.00014596,0.00000997,0.00005085,0.00023225,-0.000 34566,0.00041178,0.00236743,-0.00887799,0.00619988,0.00261236,-0.00162 117,0.00505487,-0.00318412,0.00015392,-0.00282982,0.08166457,0.1348414 1,-0.12255333,0.00204715,0.00483967,-0.00360711,-0.08264079,-0.1290880 2,0.13092934,-0.00382048,0.00502312,-0.00165349,0.00372263,0.00122575, 0.00130711,-0.25532322,0.00844971,0.14040996,-0.01820672,-0.00447319,0 .00883247,-0.00008798,-0.00002590,-0.00024294,-0.00034823,-0.00379174, 0.00305425,-0.00688113,-0.00105906,0.00441751,0.00026514,0.00000680,-0 .00052074,-0.00314812,0.00352194,-0.00852429,0.00070302,0.00046875,-0. 00084783,-0.00012090,0.00025480,-0.00031071,0.00075520,-0.00284801,-0. 00248233,-0.00002970,0.00003725,0.00025625,0.00021123,0.00000353,0.000 33856,0.28208148,0.00219410,-0.00124928,-0.00049000,-0.00258248,-0.001 60143,0.00081677,0.00377383,-0.05882593,-0.00985647,-0.02051923,0.0094 6149,0.01363960,0.00012178,0.00019351,-0.00042105,-0.00277088,-0.00309 318,-0.00105301,0.02329755,0.00190688,-0.01472822,0.00017380,0.0003608 7,-0.00022302,0.00200810,-0.00179515,0.00370981,-0.00048017,0.00014133 ,-0.00080909,-0.00008745,-0.00009630,0.00007598,0.00007445,0.00136543, 0.00167984,0.00007363,0.00000548,-0.00000431,-0.00003505,-0.00003134,- 0.00012760,-0.00672040,0.05481213,-0.00539726,0.00449765,-0.00186943,0 .00512165,0.00024790,0.00414766,0.15333019,-0.00338633,-0.10517795,-0. 00607898,-0.01001327,0.00309243,-0.00027595,0.00021809,-0.00074103,0.0 0008668,-0.00141285,0.00599665,0.00335335,0.00039339,-0.00080889,-0.00 046526,-0.00026474,-0.00032804,-0.00645976,0.00883975,-0.01625781,0.00 015107,-0.00030971,0.00051021,-0.00022936,-0.00003438,0.00014060,0.000 55860,-0.00773808,-0.00472395,0.00005742,0.00016508,0.00050037,0.00049 060,0.00004918,0.00073653,-0.14430477,0.00841386,0.11411531,-0.0193897 9,-0.02063773,0.01369808,-0.16190362,-0.10876724,0.09193686,0.00130262 ,0.00074032,0.00180478,0.00052816,-0.00354128,-0.00225909,-0.00453134, 0.00228817,0.00263232,0.00003829,-0.00001913,-0.00050038,0.00033349,0. 00009642,-0.00057234,0.00718436,0.00629247,-0.00525100,-0.00064295,0.0 0194532,-0.00083492,0.00005672,-0.00004782,0.00021541,0.00013425,0.000 08328,0.00023167,-0.00017578,-0.00182336,-0.00551082,0.00041663,-0.000 01345,-0.00118003,-0.00004905,-0.00017727,-0.00021278,0.00022779,0.001 47842,0.00006177,0.17647023,-0.00143104,0.01076621,-0.00388279,-0.1063 3699,-0.16932876,0.09203264,0.00398194,0.00076453,-0.00051167,-0.00045 553,-0.00463073,-0.00103778,0.00172688,0.00073850,0.00188246,-0.000192 68,0.00004339,0.00030057,-0.00007494,0.00025758,-0.00006465,-0.0183898 3,-0.01448127,0.01320510,-0.00091329,0.00182990,-0.00186226,-0.0000632 2,-0.00006076,0.00008518,0.00009107,0.00001014,0.00020206,-0.00088076, -0.00252657,-0.00619463,0.00075513,0.00031075,0.00002591,0.00015375,-0 .00012658,-0.00029973,-0.00007336,-0.00155451,0.00033445,0.12210287,0. 17798819,-0.01016421,0.00617108,0.00297188,0.10659537,0.09525159,-0.08 809056,0.00494024,0.00249453,0.00420942,-0.00163564,-0.00712535,-0.002 84176,-0.00002573,0.00026762,0.00634816,-0.00014969,-0.00022753,-0.000 71765,-0.00057968,-0.00000535,-0.00029273,-0.00020329,-0.00052544,0.00 151083,-0.00477507,0.00724301,-0.00379320,0.00016483,-0.00017160,0.000 48478,0.00046104,0.00015969,0.00077005,-0.00050900,-0.00885502,-0.0185 0879,0.00003706,0.00030572,0.00062534,-0.00016769,-0.00014501,0.000105 70,0.00027098,-0.00062309,0.00066733,-0.09425953,-0.09421487,0.0965512 1\\-0.00005990,-0.00004902,0.00000272,0.00003996,-0.00000192,0.0000075 3,-0.00002135,-0.00000697,-0.00001606,-0.00001626,0.00002996,0.0000189 5,0.00000823,0.00000789,-0.00000617,0.00000348,0.00001010,-0.00000475, 0.00000476,0.00000463,0.00000274,0.00000151,-0.00000272,-0.00001466,0. 00002460,-0.00000474,0.00000408,0.00000065,0.00000345,0.00001018,-0.00 001071,-0.00001085,-0.00000630,0.00000717,0.00001934,0.00001071,-0.000 00532,-0.00000448,-0.00001081,0.00000212,0.00001176,0.00000401,0.00000 817,0.00000270,0.00000035,0.00001289,-0.00000914,-0.00000253\\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 4 minutes 57.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 19:30:46 2013.