Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22647/Gau-26791.inp -scrdir=/home/scan-user-1/run/22467/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 29692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3261796.cx1/rwf ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- boat optimization 6-31G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69182 -1.00425 1.06998 C 0.37161 -0.18243 1.38976 C 0.37161 1.16148 1.07 C 0.37161 1.16148 -1.07 C 0.37161 -0.18243 -1.38976 C -0.69182 -1.00425 -1.06998 H -1.68634 -0.59902 1.0962 H -0.63057 -2.05647 1.27597 H 1.32451 -0.65039 1.56739 H 1.24132 1.75665 1.27667 H -0.55727 1.70049 1.09589 H -0.55727 1.70049 -1.09589 H 1.24132 1.75665 -1.27667 H 1.32451 -0.65039 -1.56739 H -0.63057 -2.05647 -1.27597 H -1.68634 -0.59902 -1.0962 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.14 estimate D2E/DX2 ! ! R3 R(1,7) 1.0742 estimate D2E/DX2 ! ! R4 R(1,8) 1.0739 estimate D2E/DX2 ! ! R5 R(2,3) 1.3814 estimate D2E/DX2 ! ! R6 R(2,9) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 estimate D2E/DX2 ! ! R8 R(3,10) 1.0739 estimate D2E/DX2 ! ! R9 R(3,11) 1.0743 estimate D2E/DX2 ! ! R10 R(4,5) 1.3814 estimate D2E/DX2 ! ! R11 R(4,12) 1.0743 estimate D2E/DX2 ! ! R12 R(4,13) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,14) 1.0764 estimate D2E/DX2 ! ! R15 R(6,15) 1.0739 estimate D2E/DX2 ! ! R16 R(6,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3839 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.8544 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.6398 estimate D2E/DX2 ! ! A4 A(6,1,7) 91.3988 estimate D2E/DX2 ! ! A5 A(6,1,8) 101.0584 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.691 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.678 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.454 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.4616 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3838 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.6431 estimate D2E/DX2 ! ! A12 A(2,3,11) 118.8523 estimate D2E/DX2 ! ! A13 A(4,3,10) 101.0954 estimate D2E/DX2 ! ! A14 A(4,3,11) 91.3811 estimate D2E/DX2 ! ! A15 A(10,3,11) 114.679 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3838 estimate D2E/DX2 ! ! A17 A(3,4,12) 91.3811 estimate D2E/DX2 ! ! A18 A(3,4,13) 101.0954 estimate D2E/DX2 ! ! A19 A(5,4,12) 118.8523 estimate D2E/DX2 ! ! A20 A(5,4,13) 119.6431 estimate D2E/DX2 ! ! A21 A(12,4,13) 114.679 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.678 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.4616 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.454 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3839 estimate D2E/DX2 ! ! A26 A(1,6,15) 101.0584 estimate D2E/DX2 ! ! A27 A(1,6,16) 91.3988 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.6398 estimate D2E/DX2 ! ! A29 A(5,6,16) 118.8544 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.691 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7596 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -93.8731 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -34.4328 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 166.9345 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 175.9969 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 17.3643 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 124.3656 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -120.1334 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 120.1334 estimate D2E/DX2 ! ! D11 D(7,1,6,15) -115.501 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -124.3656 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 115.501 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7595 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -176.0445 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 34.4112 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 93.8716 estimate D2E/DX2 ! ! D20 D(9,2,3,10) -17.4134 estimate D2E/DX2 ! ! D21 D(9,2,3,11) -166.9577 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 120.1261 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -124.3849 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 124.3849 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -115.489 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -120.1261 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 115.489 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7595 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -93.8716 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -34.4112 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 166.9577 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 176.0445 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 17.4134 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7596 estimate D2E/DX2 ! ! D38 D(4,5,6,15) -175.9969 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 34.4328 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 93.8731 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -17.3643 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -166.9345 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691819 -1.004255 1.069980 2 6 0 0.371605 -0.182430 1.389762 3 6 0 0.371605 1.161475 1.069999 4 6 0 0.371605 1.161475 -1.069999 5 6 0 0.371605 -0.182430 -1.389762 6 6 0 -0.691819 -1.004255 -1.069980 7 1 0 -1.686336 -0.599020 1.096203 8 1 0 -0.630566 -2.056468 1.275972 9 1 0 1.324507 -0.650392 1.567394 10 1 0 1.241323 1.756646 1.276671 11 1 0 -0.557271 1.700491 1.095891 12 1 0 -0.557271 1.700491 -1.095891 13 1 0 1.241323 1.756646 -1.276671 14 1 0 1.324507 -0.650392 -1.567394 15 1 0 -0.630566 -2.056468 -1.275972 16 1 0 -1.686336 -0.599020 -1.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381495 0.000000 3 C 2.412729 1.381423 0.000000 4 C 3.225022 2.802945 2.139998 0.000000 5 C 2.802963 2.779523 2.802945 1.381423 0.000000 6 C 2.139961 2.802963 3.225022 2.412729 1.381495 7 H 1.074228 2.120105 2.708349 3.467982 3.254027 8 H 1.073935 2.128219 3.376674 4.106468 3.409179 9 H 2.106706 1.076366 2.106724 3.338672 3.141939 10 H 3.376734 2.128195 1.073942 2.572450 3.409734 11 H 2.708215 2.120038 1.074253 2.417525 3.253717 12 H 3.467673 3.253717 2.417525 1.074253 2.120038 13 H 4.106871 3.409734 2.572450 1.073942 2.128195 14 H 3.338643 3.141939 3.338672 2.106724 1.076366 15 H 2.571847 3.409179 4.106468 3.376674 2.128219 16 H 2.417774 3.254027 3.467982 2.708349 2.120105 6 7 8 9 10 6 C 0.000000 7 H 2.417774 0.000000 8 H 2.571847 1.808624 0.000000 9 H 3.338643 3.047923 2.425755 0.000000 10 H 4.106871 3.762037 4.247800 2.425958 0.000000 11 H 3.467673 2.561746 3.761987 3.047959 1.808528 12 H 2.708215 3.371620 4.443630 4.020053 2.977775 13 H 3.376734 4.444197 4.955784 3.726857 2.553343 14 H 2.106706 4.020269 3.726136 3.134789 3.726857 15 H 1.073935 2.977586 2.551943 3.726136 4.955784 16 H 1.074228 2.192406 2.977586 4.020269 4.444197 11 12 13 14 15 11 H 0.000000 12 H 2.191783 0.000000 13 H 2.977775 1.808528 0.000000 14 H 4.020053 3.047959 2.425958 0.000000 15 H 4.443630 3.761987 4.247800 2.425755 0.000000 16 H 3.371620 2.561746 3.762037 3.047923 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691819 -1.004255 1.069980 2 6 0 0.371605 -0.182430 1.389762 3 6 0 0.371605 1.161475 1.069999 4 6 0 0.371605 1.161475 -1.069999 5 6 0 0.371605 -0.182430 -1.389762 6 6 0 -0.691819 -1.004255 -1.069980 7 1 0 -1.686336 -0.599020 1.096203 8 1 0 -0.630566 -2.056468 1.275972 9 1 0 1.324507 -0.650392 1.567394 10 1 0 1.241323 1.756646 1.276671 11 1 0 -0.557271 1.700491 1.095891 12 1 0 -0.557271 1.700491 -1.095891 13 1 0 1.241323 1.756646 -1.276671 14 1 0 1.324507 -0.650392 -1.567394 15 1 0 -0.630566 -2.056468 -1.275972 16 1 0 -1.686336 -0.599020 -1.096203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350087 3.7586984 2.3802212 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317907337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757589. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540468181 A.U. after 13 cycles Convg = 0.4263D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17903 -10.17903 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38161 -0.37378 -0.35301 -0.34427 Alpha occ. eigenvalues -- -0.33462 -0.23463 -0.20691 Alpha virt. eigenvalues -- 0.00096 0.02221 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14697 0.17901 0.18952 0.19805 Alpha virt. eigenvalues -- 0.20296 0.23937 0.24201 0.26938 0.33064 Alpha virt. eigenvalues -- 0.36953 0.41461 0.48179 0.50549 0.54229 Alpha virt. eigenvalues -- 0.55706 0.55980 0.57933 0.61238 0.62067 Alpha virt. eigenvalues -- 0.64046 0.64995 0.67850 0.72203 0.74159 Alpha virt. eigenvalues -- 0.78734 0.80561 0.84662 0.86290 0.88311 Alpha virt. eigenvalues -- 0.88547 0.89226 0.90477 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95245 0.96985 0.99363 1.02549 1.13159 Alpha virt. eigenvalues -- 1.15346 1.22153 1.24553 1.29289 1.42460 Alpha virt. eigenvalues -- 1.52170 1.55512 1.56339 1.63373 1.66381 Alpha virt. eigenvalues -- 1.73487 1.77614 1.82361 1.86829 1.91879 Alpha virt. eigenvalues -- 1.97185 2.03274 2.05895 2.07535 2.10065 Alpha virt. eigenvalues -- 2.10206 2.17882 2.19784 2.27050 2.27199 Alpha virt. eigenvalues -- 2.32436 2.33689 2.38867 2.52122 2.53130 Alpha virt. eigenvalues -- 2.59520 2.61006 2.77419 2.82975 2.87287 Alpha virt. eigenvalues -- 2.92561 4.14228 4.27744 4.31845 4.40359 Alpha virt. eigenvalues -- 4.43179 4.54722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096557 0.575858 -0.041906 -0.025125 -0.029078 0.108843 2 C 0.575858 4.717975 0.575953 -0.029075 -0.050077 -0.029078 3 C -0.041906 0.575953 5.096510 0.108758 -0.029075 -0.025125 4 C -0.025125 -0.029075 0.108758 5.096510 0.575953 -0.041906 5 C -0.029078 -0.050077 -0.029075 0.575953 4.717975 0.575858 6 C 0.108843 -0.029078 -0.025125 -0.041906 0.575858 5.096557 7 H 0.372692 -0.035271 -0.009745 0.001409 -0.001679 -0.014689 8 H 0.366582 -0.025945 0.005720 0.000257 0.000408 -0.008860 9 H -0.056215 0.380612 -0.056214 0.000434 -0.001402 0.000438 10 H 0.005721 -0.025943 0.366571 -0.008855 0.000408 0.000256 11 H -0.009743 -0.035284 0.372692 -0.014701 -0.001681 0.001412 12 H 0.001412 -0.001681 -0.014701 0.372692 -0.035284 -0.009743 13 H 0.000256 0.000408 -0.008855 0.366571 -0.025943 0.005721 14 H 0.000438 -0.001402 0.000434 -0.056214 0.380612 -0.056215 15 H -0.008860 0.000408 0.000257 0.005720 -0.025945 0.366582 16 H -0.014689 -0.001679 0.001409 -0.009745 -0.035271 0.372692 7 8 9 10 11 12 1 C 0.372692 0.366582 -0.056215 0.005721 -0.009743 0.001412 2 C -0.035271 -0.025945 0.380612 -0.025943 -0.035284 -0.001681 3 C -0.009745 0.005720 -0.056214 0.366571 0.372692 -0.014701 4 C 0.001409 0.000257 0.000434 -0.008855 -0.014701 0.372692 5 C -0.001679 0.000408 -0.001402 0.000408 -0.001681 -0.035284 6 C -0.014689 -0.008860 0.000438 0.000256 0.001412 -0.009743 7 H 0.574860 -0.042040 0.006185 -0.000054 0.005327 -0.000226 8 H -0.042040 0.567295 -0.007525 -0.000240 -0.000053 -0.000011 9 H 0.006185 -0.007525 0.619677 -0.007521 0.006186 -0.000072 10 H -0.000054 -0.000240 -0.007521 0.567313 -0.042050 0.001115 11 H 0.005327 -0.000053 0.006186 -0.042050 0.574920 -0.005140 12 H -0.000226 -0.000011 -0.000072 0.001115 -0.005140 0.574920 13 H -0.000011 -0.000002 0.000077 -0.002162 0.001115 -0.042050 14 H -0.000072 0.000077 -0.000457 0.000077 -0.000072 0.006186 15 H 0.001114 -0.002169 0.000077 -0.000002 -0.000011 -0.000053 16 H -0.005137 0.001114 -0.000072 -0.000011 -0.000226 0.005327 13 14 15 16 1 C 0.000256 0.000438 -0.008860 -0.014689 2 C 0.000408 -0.001402 0.000408 -0.001679 3 C -0.008855 0.000434 0.000257 0.001409 4 C 0.366571 -0.056214 0.005720 -0.009745 5 C -0.025943 0.380612 -0.025945 -0.035271 6 C 0.005721 -0.056215 0.366582 0.372692 7 H -0.000011 -0.000072 0.001114 -0.005137 8 H -0.000002 0.000077 -0.002169 0.001114 9 H 0.000077 -0.000457 0.000077 -0.000072 10 H -0.002162 0.000077 -0.000002 -0.000011 11 H 0.001115 -0.000072 -0.000011 -0.000226 12 H -0.042050 0.006186 -0.000053 0.005327 13 H 0.567313 -0.007521 -0.000240 -0.000054 14 H -0.007521 0.619677 -0.007525 0.006185 15 H -0.000240 -0.007525 0.567295 -0.042040 16 H -0.000054 0.006185 -0.042040 0.574860 Mulliken atomic charges: 1 1 C -0.342744 2 C -0.015778 3 C -0.342684 4 C -0.342684 5 C -0.015778 6 C -0.342744 7 H 0.147335 8 H 0.145393 9 H 0.115792 10 H 0.145377 11 H 0.147310 12 H 0.147310 13 H 0.145377 14 H 0.115792 15 H 0.145393 16 H 0.147335 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050016 2 C 0.100014 3 C -0.049998 4 C -0.049998 5 C 0.100014 6 C -0.050016 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.5475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0510 Y= 0.0245 Z= 0.0000 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4863 YY= -35.5240 ZZ= -42.6454 XY= -0.0255 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3989 YY= 2.3612 ZZ= -4.7602 XY= -0.0255 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0112 YYY= -1.6007 ZZZ= 0.0000 XYY= 0.3949 XXY= 1.4090 XXZ= 0.0000 XZZ= 1.9478 YZZ= -0.9520 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2006 YYYY= -270.6146 ZZZZ= -413.3547 XXXY= -43.9567 XXXZ= 0.0000 YYYX= -42.3629 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6954 XXZZ= -83.3620 YYZZ= -108.0272 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9528 N-N= 2.288317907337D+02 E-N=-1.000083426183D+03 KE= 2.325252647019D+02 Symmetry A' KE= 1.161678389794D+02 Symmetry A" KE= 1.163574257225D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000136632 -0.002393063 -0.002472416 2 6 -0.002015000 0.000904003 0.009711263 3 6 0.001944155 0.001429506 -0.002614766 4 6 0.001944155 0.001429506 0.002614766 5 6 -0.002015000 0.000904003 -0.009711263 6 6 0.000136632 -0.002393063 0.002472416 7 1 -0.008503601 0.003019645 0.000705260 8 1 -0.000233020 -0.009079531 0.002874233 9 1 0.009192272 -0.004487490 0.000963850 10 1 0.007049647 0.005727702 0.002847962 11 1 -0.007571085 0.004879230 0.000771966 12 1 -0.007571085 0.004879230 -0.000771966 13 1 0.007049647 0.005727702 -0.002847962 14 1 0.009192272 -0.004487490 -0.000963850 15 1 -0.000233020 -0.009079531 -0.002874233 16 1 -0.008503601 0.003019645 -0.000705260 ------------------------------------------------------------------- Cartesian Forces: Max 0.009711263 RMS 0.004891695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012945210 RMS 0.004352865 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00676 0.01524 0.02413 0.02455 0.03765 Eigenvalues --- 0.04413 0.04588 0.05553 0.05666 0.06234 Eigenvalues --- 0.06399 0.06679 0.06693 0.06903 0.07408 Eigenvalues --- 0.07983 0.08083 0.08282 0.08318 0.08323 Eigenvalues --- 0.08817 0.10018 0.11742 0.14989 0.15008 Eigenvalues --- 0.15962 0.19308 0.22147 0.36437 0.36437 Eigenvalues --- 0.36698 0.36698 0.36701 0.36701 0.36736 Eigenvalues --- 0.36736 0.36737 0.36737 0.43679 0.46386 Eigenvalues --- 0.48327 0.488371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D29 D11 D15 D30 1 0.22183 0.22180 0.21796 0.21796 0.21791 D26 D14 D27 D10 D9 1 0.21791 0.21408 0.21402 0.21225 0.21225 RFO step: Lambda0=6.758783388D-03 Lambda=-5.35542884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03021937 RMS(Int)= 0.00012722 Iteration 2 RMS(Cart)= 0.00010009 RMS(Int)= 0.00005049 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005049 ClnCor: largest displacement from symmetrization is 2.59D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 0.01288 0.00000 0.02609 0.02609 2.63674 R2 4.04394 0.00644 0.00000 0.08894 0.08895 4.13289 R3 2.03000 0.00903 0.00000 0.02425 0.02425 2.05425 R4 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475 R5 2.61051 0.01295 0.00000 0.02622 0.02622 2.63673 R6 2.03404 0.01025 0.00000 0.02772 0.02772 2.06175 R7 4.04401 0.00635 0.00000 0.08796 0.08795 4.13196 R8 2.02946 0.00943 0.00000 0.02531 0.02531 2.05476 R9 2.03004 0.00901 0.00000 0.02421 0.02421 2.05425 R10 2.61051 0.01295 0.00000 0.02622 0.02622 2.63673 R11 2.03004 0.00901 0.00000 0.02421 0.02421 2.05425 R12 2.02946 0.00943 0.00000 0.02531 0.02531 2.05476 R13 2.61065 0.01288 0.00000 0.02609 0.02609 2.63674 R14 2.03404 0.01025 0.00000 0.02772 0.02772 2.06175 R15 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475 R16 2.03000 0.00903 0.00000 0.02425 0.02425 2.05425 A1 1.80439 0.00059 0.00000 0.01117 0.01108 1.81547 A2 2.07440 -0.00009 0.00000 -0.00370 -0.00372 2.07068 A3 2.08811 -0.00012 0.00000 0.00052 0.00038 2.08849 A4 1.59521 -0.00049 0.00000 -0.00232 -0.00227 1.59294 A5 1.76380 0.00089 0.00000 0.00976 0.00974 1.77354 A6 2.00174 -0.00033 0.00000 -0.00696 -0.00699 1.99475 A7 2.12368 0.00031 0.00000 0.00261 0.00249 2.12617 A8 2.04996 -0.00030 0.00000 -0.00523 -0.00530 2.04466 A9 2.05009 -0.00034 0.00000 -0.00548 -0.00556 2.04454 A10 1.80439 0.00060 0.00000 0.01136 0.01126 1.81565 A11 2.08817 -0.00013 0.00000 0.00034 0.00020 2.08837 A12 2.07436 -0.00010 0.00000 -0.00369 -0.00372 2.07064 A13 1.76445 0.00087 0.00000 0.00940 0.00940 1.77384 A14 1.59490 -0.00045 0.00000 -0.00174 -0.00170 1.59320 A15 2.00153 -0.00033 0.00000 -0.00698 -0.00702 1.99451 A16 1.80439 0.00060 0.00000 0.01136 0.01126 1.81565 A17 1.59490 -0.00045 0.00000 -0.00174 -0.00170 1.59320 A18 1.76445 0.00087 0.00000 0.00940 0.00940 1.77384 A19 2.07436 -0.00010 0.00000 -0.00369 -0.00372 2.07064 A20 2.08817 -0.00013 0.00000 0.00034 0.00020 2.08837 A21 2.00153 -0.00033 0.00000 -0.00698 -0.00702 1.99451 A22 2.12368 0.00031 0.00000 0.00261 0.00249 2.12617 A23 2.05009 -0.00034 0.00000 -0.00548 -0.00556 2.04454 A24 2.04996 -0.00030 0.00000 -0.00523 -0.00530 2.04466 A25 1.80439 0.00059 0.00000 0.01117 0.01108 1.81547 A26 1.76380 0.00089 0.00000 0.00976 0.00974 1.77354 A27 1.59521 -0.00049 0.00000 -0.00232 -0.00227 1.59294 A28 2.08811 -0.00012 0.00000 0.00052 0.00038 2.08849 A29 2.07440 -0.00009 0.00000 -0.00370 -0.00372 2.07068 A30 2.00174 -0.00033 0.00000 -0.00696 -0.00699 1.99475 D1 1.13027 -0.00142 0.00000 -0.02508 -0.02510 1.10516 D2 -1.63839 -0.00035 0.00000 0.00053 0.00051 -1.63788 D3 -0.60097 -0.00116 0.00000 -0.02777 -0.02775 -0.62871 D4 2.91356 -0.00009 0.00000 -0.00216 -0.00213 2.91143 D5 3.07173 0.00004 0.00000 -0.00483 -0.00485 3.06687 D6 0.30306 0.00111 0.00000 0.02078 0.02076 0.32383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17059 0.00047 0.00000 0.00915 0.00922 2.17981 D9 -2.09672 0.00014 0.00000 0.00266 0.00269 -2.09403 D10 2.09672 -0.00014 0.00000 -0.00266 -0.00269 2.09403 D11 -2.01587 0.00034 0.00000 0.00649 0.00653 -2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17059 -0.00047 0.00000 -0.00915 -0.00922 -2.17981 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01587 -0.00034 0.00000 -0.00649 -0.00653 2.00934 D16 -1.13027 0.00142 0.00000 0.02498 0.02501 -1.10525 D17 -3.07256 -0.00003 0.00000 0.00512 0.00515 -3.06741 D18 0.60059 0.00121 0.00000 0.02847 0.02844 0.62903 D19 1.63837 0.00035 0.00000 -0.00058 -0.00055 1.63782 D20 -0.30392 -0.00109 0.00000 -0.02044 -0.02042 -0.32434 D21 -2.91396 0.00014 0.00000 0.00291 0.00288 -2.91108 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09660 -0.00013 0.00000 -0.00246 -0.00249 2.09410 D24 -2.17093 -0.00047 0.00000 -0.00889 -0.00896 -2.17989 D25 2.17093 0.00047 0.00000 0.00889 0.00896 2.17989 D26 -2.01566 0.00033 0.00000 0.00643 0.00647 -2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09660 0.00013 0.00000 0.00246 0.00249 -2.09410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01566 -0.00033 0.00000 -0.00643 -0.00647 2.00919 D31 1.13027 -0.00142 0.00000 -0.02499 -0.02501 1.10525 D32 -1.63837 -0.00035 0.00000 0.00057 0.00055 -1.63782 D33 -0.60059 -0.00121 0.00000 -0.02847 -0.02844 -0.62903 D34 2.91396 -0.00014 0.00000 -0.00291 -0.00288 2.91108 D35 3.07256 0.00003 0.00000 -0.00512 -0.00515 3.06741 D36 0.30392 0.00109 0.00000 0.02044 0.02042 0.32434 D37 -1.13027 0.00142 0.00000 0.02508 0.02510 -1.10516 D38 -3.07173 -0.00004 0.00000 0.00483 0.00485 -3.06687 D39 0.60097 0.00116 0.00000 0.02777 0.02775 0.62871 D40 1.63839 0.00035 0.00000 -0.00053 -0.00051 1.63788 D41 -0.30306 -0.00111 0.00000 -0.02078 -0.02076 -0.32383 D42 -2.91356 0.00009 0.00000 0.00216 0.00213 -2.91143 Item Value Threshold Converged? Maximum Force 0.012945 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.090449 0.001800 NO RMS Displacement 0.030222 0.001200 NO Predicted change in Energy=-2.769912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696091 -1.016610 1.093514 2 6 0 0.369194 -0.181269 1.431515 3 6 0 0.378658 1.172377 1.093270 4 6 0 0.378658 1.172377 -1.093270 5 6 0 0.369194 -0.181269 -1.431515 6 6 0 -0.696091 -1.016610 -1.093514 7 1 0 -1.704323 -0.610912 1.117580 8 1 0 -0.636497 -2.079998 1.312461 9 1 0 1.334601 -0.655170 1.615258 10 1 0 1.256371 1.775563 1.312537 11 1 0 -0.558867 1.722065 1.117622 12 1 0 -0.558867 1.722065 -1.117622 13 1 0 1.256371 1.775563 -1.312537 14 1 0 1.334601 -0.655170 -1.615258 15 1 0 -0.636497 -2.079998 -1.312461 16 1 0 -1.704323 -0.610912 -1.117580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395303 0.000000 3 C 2.438596 1.395299 0.000000 4 C 3.275481 2.864784 2.186541 0.000000 5 C 2.865030 2.863029 2.864784 1.395299 0.000000 6 C 2.187029 2.865030 3.275481 2.438596 1.395303 7 H 1.087061 2.140705 2.742174 3.522327 3.313902 8 H 1.087328 2.151920 3.414166 4.170854 3.485109 9 H 2.127573 1.091034 2.127493 3.404391 3.231008 10 H 3.414134 2.151844 1.087333 2.630993 3.485125 11 H 2.742217 2.140679 1.087062 2.463566 3.313922 12 H 3.522541 3.313922 2.463566 1.087062 2.140679 13 H 4.171022 3.485125 2.630993 1.087333 2.151844 14 H 3.404673 3.231008 3.404391 2.127493 1.091034 15 H 2.631171 3.485109 4.170854 3.414166 2.151920 16 H 2.463749 3.313902 3.522327 2.742174 2.140705 6 7 8 9 10 6 C 0.000000 7 H 2.463749 0.000000 8 H 2.631171 1.826593 0.000000 9 H 3.404673 3.079724 2.450928 0.000000 10 H 4.171022 3.807753 4.295149 2.450760 0.000000 11 H 3.522541 2.599009 3.807843 3.079628 1.826457 12 H 2.742217 3.427970 4.512983 4.087187 3.033748 13 H 3.414134 4.512919 5.033778 3.806122 2.625073 14 H 2.127573 4.087226 3.806166 3.230515 3.806122 15 H 1.087328 3.033737 2.624922 3.806166 5.033778 16 H 1.087061 2.235160 3.033737 4.087226 4.512919 11 12 13 14 15 11 H 0.000000 12 H 2.235245 0.000000 13 H 3.033748 1.826457 0.000000 14 H 4.087187 3.079628 2.450760 0.000000 15 H 4.512983 3.807843 4.295149 2.450928 0.000000 16 H 3.427970 2.599009 3.807753 3.079724 1.826593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370359 1.175098 1.093514 2 6 0 -0.370359 -0.178647 1.431515 3 6 0 0.689009 -1.021374 1.093270 4 6 0 0.689009 -1.021374 -1.093270 5 6 0 -0.370359 -0.178647 -1.431515 6 6 0 -0.370359 1.175098 -1.093514 7 1 0 0.571030 1.718153 1.117580 8 1 0 -1.243930 1.784375 1.312461 9 1 0 -1.338992 -0.645918 1.615258 10 1 0 0.622066 -2.084263 1.312537 11 1 0 1.700076 -0.622809 1.117622 12 1 0 1.700076 -0.622809 -1.117622 13 1 0 0.622066 -2.084263 -1.312537 14 1 0 -1.338992 -0.645918 -1.615258 15 1 0 -1.243930 1.784375 -1.312461 16 1 0 0.571030 1.718153 -1.117580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464774 3.5918509 2.2912821 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4080196192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543003812 A.U. after 15 cycles Convg = 0.4238D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000468848 0.000232385 0.000818424 2 6 -0.000293759 0.000107946 -0.001826106 3 6 0.000112864 -0.000427415 0.000943459 4 6 0.000112864 -0.000427415 -0.000943459 5 6 -0.000293759 0.000107946 0.001826106 6 6 0.000468848 0.000232385 -0.000818424 7 1 -0.000111345 -0.000081314 -0.000580475 8 1 -0.000049783 0.000216057 0.000421476 9 1 0.000080420 -0.000069403 -0.000124273 10 1 -0.000186999 -0.000100446 0.000400258 11 1 -0.000020246 0.000122189 -0.000641634 12 1 -0.000020246 0.000122189 0.000641634 13 1 -0.000186999 -0.000100446 -0.000400258 14 1 0.000080420 -0.000069403 0.000124273 15 1 -0.000049783 0.000216057 -0.000421476 16 1 -0.000111345 -0.000081314 0.000580475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826106 RMS 0.000528503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000708752 RMS 0.000288026 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00665 0.01508 0.02401 0.02471 0.04188 Eigenvalues --- 0.04417 0.04517 0.05493 0.05550 0.06255 Eigenvalues --- 0.06425 0.06695 0.06960 0.06997 0.07384 Eigenvalues --- 0.07969 0.08079 0.08345 0.08351 0.08370 Eigenvalues --- 0.08867 0.10116 0.11797 0.14874 0.14898 Eigenvalues --- 0.16106 0.19387 0.22207 0.36411 0.36437 Eigenvalues --- 0.36669 0.36698 0.36699 0.36701 0.36736 Eigenvalues --- 0.36737 0.36737 0.36817 0.43908 0.46535 Eigenvalues --- 0.48293 0.492931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D29 D15 D11 D30 1 0.22190 0.22188 0.21785 0.21785 0.21783 D26 D14 D27 D9 D10 1 0.21783 0.21379 0.21378 0.21314 0.21314 RFO step: Lambda0=6.646821997D-03 Lambda=-6.43595311D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313122 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 ClnCor: largest displacement from symmetrization is 1.48D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63674 -0.00069 0.00000 -0.00122 -0.00122 2.63552 R2 4.13289 -0.00031 0.00000 -0.00198 -0.00197 4.13091 R3 2.05425 0.00006 0.00000 0.00027 0.00027 2.05451 R4 2.05475 -0.00013 0.00000 -0.00020 -0.00020 2.05455 R5 2.63673 -0.00063 0.00000 -0.00110 -0.00110 2.63563 R6 2.06175 0.00008 0.00000 0.00034 0.00034 2.06210 R7 4.13196 -0.00027 0.00000 -0.00145 -0.00145 4.13052 R8 2.05476 -0.00013 0.00000 -0.00020 -0.00020 2.05456 R9 2.05425 0.00007 0.00000 0.00029 0.00029 2.05454 R10 2.63673 -0.00063 0.00000 -0.00110 -0.00110 2.63563 R11 2.05425 0.00007 0.00000 0.00029 0.00029 2.05454 R12 2.05476 -0.00013 0.00000 -0.00020 -0.00020 2.05456 R13 2.63674 -0.00069 0.00000 -0.00122 -0.00122 2.63552 R14 2.06175 0.00008 0.00000 0.00034 0.00034 2.06210 R15 2.05475 -0.00013 0.00000 -0.00020 -0.00020 2.05455 R16 2.05425 0.00006 0.00000 0.00027 0.00027 2.05451 A1 1.81547 -0.00022 0.00000 -0.00266 -0.00266 1.81281 A2 2.07068 0.00026 0.00000 0.00198 0.00197 2.07265 A3 2.08849 -0.00015 0.00000 -0.00032 -0.00032 2.08817 A4 1.59294 -0.00034 0.00000 -0.00381 -0.00381 1.58913 A5 1.77354 0.00042 0.00000 0.00409 0.00409 1.77764 A6 1.99475 -0.00003 0.00000 -0.00040 -0.00039 1.99435 A7 2.12617 0.00071 0.00000 0.00250 0.00249 2.12867 A8 2.04466 -0.00031 0.00000 -0.00045 -0.00046 2.04420 A9 2.04454 -0.00027 0.00000 -0.00017 -0.00018 2.04436 A10 1.81565 -0.00023 0.00000 -0.00278 -0.00277 1.81288 A11 2.08837 -0.00014 0.00000 -0.00016 -0.00016 2.08820 A12 2.07064 0.00027 0.00000 0.00197 0.00196 2.07260 A13 1.77384 0.00041 0.00000 0.00397 0.00397 1.77781 A14 1.59320 -0.00037 0.00000 -0.00428 -0.00428 1.58892 A15 1.99451 -0.00002 0.00000 -0.00017 -0.00016 1.99434 A16 1.81565 -0.00023 0.00000 -0.00278 -0.00277 1.81288 A17 1.59320 -0.00037 0.00000 -0.00428 -0.00428 1.58892 A18 1.77384 0.00041 0.00000 0.00397 0.00397 1.77781 A19 2.07064 0.00027 0.00000 0.00197 0.00196 2.07260 A20 2.08837 -0.00014 0.00000 -0.00017 -0.00016 2.08820 A21 1.99451 -0.00002 0.00000 -0.00017 -0.00016 1.99434 A22 2.12617 0.00071 0.00000 0.00250 0.00249 2.12867 A23 2.04454 -0.00027 0.00000 -0.00017 -0.00018 2.04436 A24 2.04466 -0.00031 0.00000 -0.00045 -0.00046 2.04420 A25 1.81547 -0.00022 0.00000 -0.00266 -0.00266 1.81281 A26 1.77354 0.00042 0.00000 0.00409 0.00409 1.77764 A27 1.59294 -0.00034 0.00000 -0.00381 -0.00381 1.58913 A28 2.08849 -0.00015 0.00000 -0.00032 -0.00032 2.08817 A29 2.07068 0.00026 0.00000 0.00198 0.00197 2.07265 A30 1.99475 -0.00003 0.00000 -0.00040 -0.00039 1.99435 D1 1.10516 0.00007 0.00000 0.00436 0.00436 1.10953 D2 -1.63788 -0.00022 0.00000 -0.00081 -0.00081 -1.63869 D3 -0.62871 0.00051 0.00000 0.00980 0.00980 -0.61891 D4 2.91143 0.00022 0.00000 0.00462 0.00463 2.91605 D5 3.06687 0.00036 0.00000 0.00743 0.00743 3.07430 D6 0.32383 0.00007 0.00000 0.00226 0.00226 0.32608 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17981 -0.00008 0.00000 0.00035 0.00034 2.18016 D9 -2.09403 -0.00014 0.00000 -0.00047 -0.00048 -2.09451 D10 2.09403 0.00014 0.00000 0.00048 0.00048 2.09451 D11 -2.00934 0.00006 0.00000 0.00082 0.00082 -2.00852 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17981 0.00008 0.00000 -0.00034 -0.00034 -2.18016 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00934 -0.00006 0.00000 -0.00082 -0.00082 2.00852 D16 -1.10525 -0.00006 0.00000 -0.00431 -0.00431 -1.10956 D17 -3.06741 -0.00034 0.00000 -0.00721 -0.00721 -3.07462 D18 0.62903 -0.00054 0.00000 -0.01037 -0.01038 0.61866 D19 1.63782 0.00022 0.00000 0.00081 0.00081 1.63863 D20 -0.32434 -0.00006 0.00000 -0.00210 -0.00210 -0.32644 D21 -2.91108 -0.00026 0.00000 -0.00526 -0.00526 -2.91634 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09410 0.00013 0.00000 0.00030 0.00031 2.09441 D24 -2.17989 0.00007 0.00000 -0.00041 -0.00041 -2.18030 D25 2.17989 -0.00007 0.00000 0.00042 0.00041 2.18030 D26 -2.00919 0.00006 0.00000 0.00071 0.00072 -2.00848 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09410 -0.00013 0.00000 -0.00029 -0.00031 -2.09441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00919 -0.00006 0.00000 -0.00071 -0.00072 2.00848 D31 1.10525 0.00006 0.00000 0.00430 0.00431 1.10956 D32 -1.63782 -0.00022 0.00000 -0.00081 -0.00081 -1.63863 D33 -0.62903 0.00054 0.00000 0.01037 0.01038 -0.61866 D34 2.91108 0.00026 0.00000 0.00526 0.00526 2.91634 D35 3.06741 0.00034 0.00000 0.00721 0.00721 3.07462 D36 0.32434 0.00006 0.00000 0.00210 0.00210 0.32644 D37 -1.10516 -0.00007 0.00000 -0.00437 -0.00436 -1.10953 D38 -3.06687 -0.00036 0.00000 -0.00743 -0.00743 -3.07430 D39 0.62871 -0.00051 0.00000 -0.00980 -0.00980 0.61891 D40 1.63788 0.00022 0.00000 0.00081 0.00081 1.63869 D41 -0.32383 -0.00007 0.00000 -0.00226 -0.00226 -0.32608 D42 -2.91143 -0.00022 0.00000 -0.00463 -0.00463 -2.91605 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.009502 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-3.223829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696024 -1.016930 1.092992 2 6 0 0.369448 -0.181398 1.427237 3 6 0 0.378981 1.172615 1.092888 4 6 0 0.378981 1.172615 -1.092888 5 6 0 0.369448 -0.181398 -1.427237 6 6 0 -0.696024 -1.016930 -1.092992 7 1 0 -1.704670 -0.611661 1.112922 8 1 0 -0.636822 -2.079330 1.316273 9 1 0 1.335027 -0.655574 1.610440 10 1 0 1.255668 1.775562 1.316357 11 1 0 -0.558562 1.722760 1.112594 12 1 0 -0.558562 1.722760 -1.112594 13 1 0 1.255668 1.775562 -1.316357 14 1 0 1.335027 -0.655574 -1.610440 15 1 0 -0.636822 -2.079330 -1.316273 16 1 0 -1.704670 -0.611661 -1.112922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394656 0.000000 3 C 2.439209 1.394715 0.000000 4 C 3.275334 2.860851 2.185775 0.000000 5 C 2.860926 2.854474 2.860851 1.394715 0.000000 6 C 2.185984 2.860926 3.275334 2.439209 1.394656 7 H 1.087202 2.141468 2.743291 3.520062 3.307492 8 H 1.087222 2.151055 3.414220 4.172655 3.484476 9 H 2.126852 1.091215 2.127007 3.400629 3.222525 10 H 3.414236 2.151133 1.087228 2.633740 3.484593 11 H 2.743207 2.141499 1.087214 2.458820 3.307229 12 H 3.519859 3.307229 2.458820 1.087214 2.141499 13 H 4.172778 3.484593 2.633740 1.087228 2.151133 14 H 3.400631 3.222525 3.400629 2.127007 1.091215 15 H 2.633772 3.484476 4.172655 3.414220 2.151055 16 H 2.459201 3.307492 3.520062 2.743291 2.141468 6 7 8 9 10 6 C 0.000000 7 H 2.459201 0.000000 8 H 2.633772 1.826391 0.000000 9 H 3.400631 3.080456 2.449858 0.000000 10 H 4.172778 3.808389 4.294382 2.450144 0.000000 11 H 3.519859 2.600594 3.808346 3.080585 1.826400 12 H 2.743207 3.422866 4.512362 4.081307 3.032164 13 H 3.414236 4.512631 5.037107 3.805636 2.632714 14 H 2.126852 4.081469 3.805380 3.220880 3.805636 15 H 1.087222 3.032382 2.632546 3.805380 5.037107 16 H 1.087202 2.225844 3.032382 4.081469 4.512631 11 12 13 14 15 11 H 0.000000 12 H 2.225188 0.000000 13 H 3.032164 1.826400 0.000000 14 H 4.081307 3.080585 2.450144 0.000000 15 H 4.512362 3.808346 4.294382 2.449858 0.000000 16 H 3.422866 2.600594 3.808389 3.080456 1.826391 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176849 -1.219592 1.092992 2 6 0 0.411332 -0.000007 1.427237 3 6 0 -0.176849 1.219617 1.092888 4 6 0 -0.176849 1.219617 -1.092888 5 6 0 0.411332 -0.000007 -1.427237 6 6 0 -0.176849 -1.219592 -1.092992 7 1 0 -1.260865 -1.300333 1.112922 8 1 0 0.344513 -2.147159 1.316273 9 1 0 1.487058 -0.000101 1.610440 10 1 0 0.344375 2.147223 1.316357 11 1 0 -1.260889 1.300260 1.112594 12 1 0 -1.260889 1.300260 -1.112594 13 1 0 0.344375 2.147223 -1.316357 14 1 0 1.487058 -0.000101 -1.610440 15 1 0 0.344513 -2.147159 -1.316273 16 1 0 -1.260865 -1.300333 -1.112922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448594 3.6013618 2.2947971 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5181776970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543054300 A.U. after 13 cycles Convg = 0.2422D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000171472 0.000164107 0.000813511 2 6 -0.000232426 0.000125546 -0.000781417 3 6 -0.000028191 -0.000254163 0.000797247 4 6 -0.000028191 -0.000254163 -0.000797247 5 6 -0.000232426 0.000125546 0.000781417 6 6 0.000171472 0.000164107 -0.000813511 7 1 0.000088568 -0.000042858 -0.000244184 8 1 0.000011025 0.000103807 0.000213761 9 1 -0.000032473 0.000029821 0.000002306 10 1 -0.000075687 -0.000077284 0.000208062 11 1 0.000097711 -0.000048975 -0.000221525 12 1 0.000097711 -0.000048975 0.000221525 13 1 -0.000075687 -0.000077284 -0.000208062 14 1 -0.000032473 0.000029821 -0.000002306 15 1 0.000011025 0.000103807 -0.000213761 16 1 0.000088568 -0.000042858 0.000244184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813511 RMS 0.000312476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000463658 RMS 0.000156282 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00666 0.01512 0.01793 0.02467 0.02660 Eigenvalues --- 0.04393 0.04523 0.05486 0.05502 0.06258 Eigenvalues --- 0.06442 0.06698 0.06938 0.07226 0.07541 Eigenvalues --- 0.07948 0.08076 0.08335 0.08366 0.08453 Eigenvalues --- 0.08879 0.10102 0.10805 0.14905 0.14927 Eigenvalues --- 0.16066 0.19385 0.21789 0.36430 0.36437 Eigenvalues --- 0.36698 0.36699 0.36701 0.36709 0.36736 Eigenvalues --- 0.36737 0.36737 0.36848 0.43888 0.46523 Eigenvalues --- 0.48305 0.488211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D29 D11 D15 D26 1 0.22197 0.22195 0.21784 0.21784 0.21781 D30 D14 D27 D9 D10 1 0.21781 0.21371 0.21368 0.21306 0.21306 RFO step: Lambda0=6.663021953D-03 Lambda=-5.04431847D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519949 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 ClnCor: largest displacement from symmetrization is 2.64D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 -0.00043 0.00000 -0.00211 -0.00211 2.63341 R2 4.13091 0.00040 0.00000 0.01749 0.01748 4.14839 R3 2.05451 -0.00010 0.00000 -0.00051 -0.00051 2.05401 R4 2.05455 -0.00006 0.00000 -0.00022 -0.00022 2.05434 R5 2.63563 -0.00046 0.00000 -0.00225 -0.00225 2.63338 R6 2.06210 -0.00004 0.00000 -0.00007 -0.00007 2.06203 R7 4.13052 0.00039 0.00000 0.01740 0.01741 4.14793 R8 2.05456 -0.00006 0.00000 -0.00024 -0.00024 2.05432 R9 2.05454 -0.00011 0.00000 -0.00057 -0.00057 2.05396 R10 2.63563 -0.00046 0.00000 -0.00225 -0.00225 2.63338 R11 2.05454 -0.00011 0.00000 -0.00057 -0.00057 2.05396 R12 2.05456 -0.00006 0.00000 -0.00024 -0.00024 2.05432 R13 2.63552 -0.00043 0.00000 -0.00211 -0.00211 2.63341 R14 2.06210 -0.00004 0.00000 -0.00007 -0.00007 2.06203 R15 2.05455 -0.00006 0.00000 -0.00022 -0.00022 2.05434 R16 2.05451 -0.00010 0.00000 -0.00051 -0.00051 2.05401 A1 1.81281 -0.00007 0.00000 -0.00309 -0.00308 1.80974 A2 2.07265 0.00009 0.00000 0.00138 0.00136 2.07401 A3 2.08817 -0.00009 0.00000 -0.00042 -0.00042 2.08775 A4 1.58913 -0.00017 0.00000 -0.00578 -0.00581 1.58332 A5 1.77764 0.00022 0.00000 0.00683 0.00685 1.78448 A6 1.99435 0.00001 0.00000 0.00008 0.00010 1.99445 A7 2.12867 0.00029 0.00000 0.00284 0.00283 2.13150 A8 2.04420 -0.00011 0.00000 0.00011 0.00010 2.04430 A9 2.04436 -0.00013 0.00000 -0.00023 -0.00024 2.04412 A10 1.81288 -0.00007 0.00000 -0.00305 -0.00305 1.80983 A11 2.08820 -0.00009 0.00000 -0.00051 -0.00051 2.08769 A12 2.07260 0.00008 0.00000 0.00131 0.00129 2.07389 A13 1.77781 0.00022 0.00000 0.00666 0.00664 1.78445 A14 1.58892 -0.00016 0.00000 -0.00539 -0.00537 1.58356 A15 1.99434 0.00001 0.00000 0.00013 0.00014 1.99448 A16 1.81288 -0.00007 0.00000 -0.00306 -0.00305 1.80983 A17 1.58892 -0.00016 0.00000 -0.00538 -0.00537 1.58356 A18 1.77781 0.00022 0.00000 0.00665 0.00664 1.78445 A19 2.07260 0.00008 0.00000 0.00130 0.00129 2.07389 A20 2.08820 -0.00009 0.00000 -0.00051 -0.00051 2.08769 A21 1.99434 0.00001 0.00000 0.00013 0.00014 1.99448 A22 2.12867 0.00029 0.00000 0.00284 0.00283 2.13150 A23 2.04436 -0.00013 0.00000 -0.00023 -0.00024 2.04412 A24 2.04420 -0.00011 0.00000 0.00011 0.00010 2.04430 A25 1.81281 -0.00007 0.00000 -0.00308 -0.00308 1.80974 A26 1.77764 0.00022 0.00000 0.00684 0.00685 1.78448 A27 1.58913 -0.00017 0.00000 -0.00579 -0.00581 1.58332 A28 2.08817 -0.00009 0.00000 -0.00042 -0.00042 2.08775 A29 2.07265 0.00009 0.00000 0.00139 0.00136 2.07401 A30 1.99435 0.00001 0.00000 0.00008 0.00010 1.99445 D1 1.10953 -0.00002 0.00000 0.00491 0.00488 1.11441 D2 -1.63869 -0.00014 0.00000 -0.00277 -0.00281 -1.64150 D3 -0.61891 0.00020 0.00000 0.01316 0.01316 -0.60575 D4 2.91605 0.00008 0.00000 0.00547 0.00547 2.92152 D5 3.07430 0.00016 0.00000 0.01106 0.01106 3.08537 D6 0.32608 0.00004 0.00000 0.00337 0.00337 0.32946 D7 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D8 2.18016 -0.00003 0.00000 0.00120 0.00128 2.18143 D9 -2.09451 -0.00003 0.00000 0.00071 0.00077 -2.09375 D10 2.09451 0.00003 0.00000 -0.00084 -0.00077 2.09375 D11 -2.00852 0.00000 0.00000 0.00043 0.00051 -2.00800 D12 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D13 -2.18016 0.00003 0.00000 -0.00134 -0.00128 -2.18143 D14 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D15 2.00852 0.00000 0.00000 -0.00056 -0.00051 2.00800 D16 -1.10956 0.00002 0.00000 -0.00487 -0.00490 -1.11446 D17 -3.07462 -0.00016 0.00000 -0.01078 -0.01078 -3.08541 D18 0.61866 -0.00018 0.00000 -0.01265 -0.01266 0.60600 D19 1.63863 0.00014 0.00000 0.00289 0.00286 1.64149 D20 -0.32644 -0.00004 0.00000 -0.00302 -0.00302 -0.32946 D21 -2.91634 -0.00006 0.00000 -0.00489 -0.00489 -2.92124 D22 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D23 2.09441 0.00003 0.00000 -0.00080 -0.00071 2.09370 D24 -2.18030 0.00003 0.00000 -0.00117 -0.00109 -2.18139 D25 2.18030 -0.00003 0.00000 0.00104 0.00109 2.18139 D26 -2.00848 0.00000 0.00000 0.00030 0.00038 -2.00810 D27 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D28 -2.09441 -0.00003 0.00000 0.00066 0.00071 -2.09370 D29 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D30 2.00848 0.00000 0.00000 -0.00044 -0.00038 2.00810 D31 1.10956 -0.00002 0.00000 0.00493 0.00490 1.11446 D32 -1.63863 -0.00014 0.00000 -0.00283 -0.00286 -1.64149 D33 -0.61866 0.00018 0.00000 0.01271 0.01266 -0.60600 D34 2.91634 0.00006 0.00000 0.00495 0.00489 2.92124 D35 3.07462 0.00016 0.00000 0.01083 0.01078 3.08541 D36 0.32644 0.00004 0.00000 0.00307 0.00302 0.32946 D37 -1.10953 0.00002 0.00000 -0.00485 -0.00488 -1.11441 D38 -3.07430 -0.00016 0.00000 -0.01101 -0.01106 -3.08537 D39 0.61891 -0.00020 0.00000 -0.01311 -0.01316 0.60575 D40 1.63869 0.00014 0.00000 0.00283 0.00281 1.64150 D41 -0.32608 -0.00004 0.00000 -0.00333 -0.00337 -0.32946 D42 -2.91605 -0.00008 0.00000 -0.00542 -0.00547 -2.92152 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.022452 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-2.526595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695601 -1.017106 1.097616 2 6 0 0.369773 -0.181553 1.427430 3 6 0 0.379413 1.172316 1.097495 4 6 0 0.379413 1.172316 -1.097495 5 6 0 0.369773 -0.181553 -1.427430 6 6 0 -0.695601 -1.017106 -1.097616 7 1 0 -1.703802 -0.611183 1.111229 8 1 0 -0.637789 -2.077914 1.328154 9 1 0 1.335211 -0.655465 1.611850 10 1 0 1.254147 1.775220 1.327995 11 1 0 -0.558289 1.721767 1.111365 12 1 0 -0.558289 1.721767 -1.111365 13 1 0 1.254147 1.775220 -1.327995 14 1 0 1.335211 -0.655465 -1.611850 15 1 0 -0.637789 -2.077914 -1.328154 16 1 0 -1.703802 -0.611183 -1.111229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393539 0.000000 3 C 2.439104 1.393525 0.000000 4 C 3.281423 2.865013 2.194990 0.000000 5 C 2.865140 2.854860 2.865013 1.393525 0.000000 6 C 2.195231 2.865140 3.281423 2.439104 1.393539 7 H 1.086934 2.141093 2.742416 3.521238 3.305917 8 H 1.087107 2.149703 3.413488 4.181204 3.493509 9 H 2.125893 1.091180 2.125769 3.405126 3.223955 10 H 3.413456 2.149644 1.087099 2.647953 3.493343 11 H 2.742347 2.140987 1.086910 2.461756 3.305965 12 H 3.521346 3.305965 2.461756 1.086910 2.140987 13 H 4.181172 3.493343 2.647953 1.087099 2.149644 14 H 3.405318 3.223955 3.405126 2.125769 1.091180 15 H 2.648209 3.493509 4.181204 3.413488 2.149703 16 H 2.461755 3.305917 3.521238 2.742416 2.141093 6 7 8 9 10 6 C 0.000000 7 H 2.461755 0.000000 8 H 2.648209 1.826126 0.000000 9 H 3.405318 3.080289 2.448791 0.000000 10 H 4.181172 3.806754 4.292559 2.448546 0.000000 11 H 3.521346 2.599011 3.806690 3.080107 1.826119 12 H 2.742347 3.419763 4.516098 4.080744 3.039450 13 H 3.413456 4.515994 5.047890 3.815428 2.655991 14 H 2.125893 4.080775 3.815719 3.223700 3.815428 15 H 1.087107 3.039452 2.656308 3.815719 5.047890 16 H 1.086934 2.222458 3.039452 4.080775 4.515994 11 12 13 14 15 11 H 0.000000 12 H 2.222729 0.000000 13 H 3.039450 1.826119 0.000000 14 H 4.080744 3.080107 2.448546 0.000000 15 H 4.516098 3.806690 4.292559 2.448791 0.000000 16 H 3.419763 2.599011 3.806754 3.080289 1.826126 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370566 1.175251 1.097616 2 6 0 -0.370566 -0.178696 1.427430 3 6 0 0.688799 -1.021787 1.097495 4 6 0 0.688799 -1.021787 -1.097495 5 6 0 -0.370566 -0.178696 -1.427430 6 6 0 -0.370566 1.175251 -1.097616 7 1 0 0.571025 1.718064 1.111229 8 1 0 -1.240957 1.784410 1.328154 9 1 0 -1.339266 -0.645905 1.611850 10 1 0 0.623384 -2.082152 1.327995 11 1 0 1.699821 -0.623020 1.111365 12 1 0 1.699821 -0.623020 -1.111365 13 1 0 0.623384 -2.082152 -1.327995 14 1 0 -1.339266 -0.645905 -1.611850 15 1 0 -1.240957 1.784410 -1.328154 16 1 0 0.571025 1.718064 -1.111229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464744 3.5858038 2.2886690 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3861700239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543069079 A.U. after 15 cycles Convg = 0.4182D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000254329 -0.000185343 0.000414042 2 6 0.000235508 -0.000112833 -0.000172126 3 6 0.000000131 0.000334839 0.000538599 4 6 0.000000131 0.000334839 -0.000538599 5 6 0.000235508 -0.000112833 0.000172126 6 6 -0.000254329 -0.000185343 -0.000414042 7 1 -0.000013922 0.000047028 -0.000052923 8 1 0.000051639 -0.000065051 -0.000222455 9 1 -0.000049132 -0.000011245 0.000120707 10 1 0.000090076 -0.000000721 -0.000226135 11 1 -0.000059971 -0.000006673 -0.000114001 12 1 -0.000059971 -0.000006673 0.000114001 13 1 0.000090076 -0.000000721 0.000226135 14 1 -0.000049132 -0.000011245 -0.000120707 15 1 0.000051639 -0.000065051 0.000222455 16 1 -0.000013922 0.000047028 0.000052923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538599 RMS 0.000196329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000314136 RMS 0.000090845 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- 0.00666 0.01515 0.01567 0.02461 0.02670 Eigenvalues --- 0.04361 0.04524 0.05470 0.05751 0.06274 Eigenvalues --- 0.06472 0.06707 0.06915 0.07048 0.07527 Eigenvalues --- 0.07920 0.08070 0.08315 0.08363 0.08441 Eigenvalues --- 0.08899 0.10092 0.10979 0.14949 0.14967 Eigenvalues --- 0.16014 0.19374 0.21786 0.36437 0.36447 Eigenvalues --- 0.36698 0.36699 0.36701 0.36719 0.36736 Eigenvalues --- 0.36737 0.36737 0.36915 0.43902 0.46522 Eigenvalues --- 0.48319 0.491041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D29 D15 D11 D30 1 0.22216 0.22214 0.21789 0.21789 0.21787 D26 D14 D27 D10 D9 1 0.21787 0.21362 0.21360 0.21317 0.21317 RFO step: Lambda0=6.655844110D-03 Lambda=-6.66487116D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067137 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 1.24D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 0.00028 0.00000 0.00053 0.00053 2.63394 R2 4.14839 0.00011 0.00000 0.00329 0.00329 4.15167 R3 2.05401 0.00003 0.00000 0.00007 0.00007 2.05408 R4 2.05434 0.00002 0.00000 0.00006 0.00006 2.05440 R5 2.63338 0.00031 0.00000 0.00060 0.00060 2.63398 R6 2.06203 -0.00002 0.00000 -0.00004 -0.00004 2.06199 R7 4.14793 0.00017 0.00000 0.00408 0.00408 4.15201 R8 2.05432 0.00002 0.00000 0.00007 0.00007 2.05439 R9 2.05396 0.00005 0.00000 0.00013 0.00013 2.05409 R10 2.63338 0.00031 0.00000 0.00060 0.00060 2.63398 R11 2.05396 0.00005 0.00000 0.00013 0.00013 2.05409 R12 2.05432 0.00002 0.00000 0.00007 0.00007 2.05439 R13 2.63341 0.00028 0.00000 0.00053 0.00053 2.63394 R14 2.06203 -0.00002 0.00000 -0.00004 -0.00004 2.06199 R15 2.05434 0.00002 0.00000 0.00006 0.00006 2.05440 R16 2.05401 0.00003 0.00000 0.00007 0.00007 2.05408 A1 1.80974 -0.00001 0.00000 -0.00055 -0.00055 1.80919 A2 2.07401 0.00000 0.00000 0.00029 0.00029 2.07430 A3 2.08775 0.00006 0.00000 0.00054 0.00054 2.08829 A4 1.58332 -0.00002 0.00000 -0.00091 -0.00091 1.58241 A5 1.78448 -0.00014 0.00000 -0.00147 -0.00146 1.78302 A6 1.99445 0.00003 0.00000 0.00072 0.00071 1.99516 A7 2.13150 0.00002 0.00000 0.00043 0.00043 2.13193 A8 2.04430 -0.00003 0.00000 -0.00001 -0.00001 2.04428 A9 2.04412 0.00002 0.00000 0.00035 0.00035 2.04447 A10 1.80983 -0.00002 0.00000 -0.00071 -0.00071 1.80912 A11 2.08769 0.00007 0.00000 0.00069 0.00069 2.08838 A12 2.07389 0.00001 0.00000 0.00040 0.00040 2.07429 A13 1.78445 -0.00014 0.00000 -0.00146 -0.00146 1.78299 A14 1.58356 -0.00005 0.00000 -0.00146 -0.00146 1.58210 A15 1.99448 0.00003 0.00000 0.00081 0.00081 1.99529 A16 1.80983 -0.00002 0.00000 -0.00071 -0.00071 1.80912 A17 1.58356 -0.00005 0.00000 -0.00146 -0.00146 1.58210 A18 1.78445 -0.00014 0.00000 -0.00146 -0.00146 1.78299 A19 2.07389 0.00001 0.00000 0.00040 0.00040 2.07429 A20 2.08769 0.00007 0.00000 0.00069 0.00069 2.08838 A21 1.99448 0.00003 0.00000 0.00081 0.00081 1.99529 A22 2.13150 0.00002 0.00000 0.00043 0.00043 2.13193 A23 2.04412 0.00002 0.00000 0.00035 0.00035 2.04447 A24 2.04430 -0.00003 0.00000 -0.00001 -0.00001 2.04428 A25 1.80974 -0.00001 0.00000 -0.00055 -0.00055 1.80919 A26 1.78448 -0.00014 0.00000 -0.00147 -0.00146 1.78302 A27 1.58332 -0.00002 0.00000 -0.00091 -0.00091 1.58241 A28 2.08775 0.00006 0.00000 0.00054 0.00054 2.08829 A29 2.07401 0.00000 0.00000 0.00029 0.00029 2.07430 A30 1.99445 0.00003 0.00000 0.00072 0.00071 1.99516 D1 1.11441 0.00002 0.00000 0.00114 0.00114 1.11555 D2 -1.64150 -0.00001 0.00000 -0.00118 -0.00118 -1.64268 D3 -0.60575 0.00005 0.00000 0.00246 0.00246 -0.60329 D4 2.92152 0.00002 0.00000 0.00014 0.00014 2.92166 D5 3.08537 -0.00013 0.00000 -0.00082 -0.00082 3.08455 D6 0.32946 -0.00016 0.00000 -0.00314 -0.00315 0.32631 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.18143 0.00000 0.00000 -0.00030 -0.00030 2.18114 D9 -2.09375 0.00001 0.00000 0.00004 0.00005 -2.09370 D10 2.09375 -0.00001 0.00000 -0.00005 -0.00005 2.09370 D11 -2.00800 -0.00001 0.00000 -0.00035 -0.00034 -2.00835 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.18143 0.00000 0.00000 0.00029 0.00030 -2.18114 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00800 0.00001 0.00000 0.00034 0.00034 2.00835 D16 -1.11446 -0.00002 0.00000 -0.00106 -0.00106 -1.11552 D17 -3.08541 0.00014 0.00000 0.00093 0.00093 -3.08447 D18 0.60600 -0.00009 0.00000 -0.00308 -0.00308 0.60292 D19 1.64149 0.00000 0.00000 0.00119 0.00118 1.64268 D20 -0.32946 0.00016 0.00000 0.00318 0.00318 -0.32628 D21 -2.92124 -0.00007 0.00000 -0.00084 -0.00084 -2.92207 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09370 -0.00001 0.00000 -0.00012 -0.00012 2.09359 D24 -2.18139 -0.00001 0.00000 0.00019 0.00019 -2.18119 D25 2.18139 0.00001 0.00000 -0.00019 -0.00019 2.18119 D26 -2.00810 0.00000 0.00000 -0.00031 -0.00031 -2.00840 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09370 0.00001 0.00000 0.00011 0.00012 -2.09359 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00810 0.00000 0.00000 0.00030 0.00031 2.00840 D31 1.11446 0.00002 0.00000 0.00106 0.00106 1.11552 D32 -1.64149 0.00000 0.00000 -0.00118 -0.00118 -1.64268 D33 -0.60600 0.00009 0.00000 0.00309 0.00308 -0.60292 D34 2.92124 0.00007 0.00000 0.00084 0.00084 2.92207 D35 3.08541 -0.00014 0.00000 -0.00093 -0.00093 3.08447 D36 0.32946 -0.00016 0.00000 -0.00318 -0.00318 0.32628 D37 -1.11441 -0.00002 0.00000 -0.00114 -0.00114 -1.11555 D38 -3.08537 0.00013 0.00000 0.00082 0.00082 -3.08455 D39 0.60575 -0.00005 0.00000 -0.00246 -0.00246 0.60329 D40 1.64150 0.00001 0.00000 0.00118 0.00118 1.64268 D41 -0.32946 0.00016 0.00000 0.00315 0.00315 -0.32631 D42 -2.92152 -0.00002 0.00000 -0.00014 -0.00014 -2.92166 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.002042 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-3.334746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695863 -1.017387 1.098485 2 6 0 0.369939 -0.181640 1.427619 3 6 0 0.379494 1.172773 1.098576 4 6 0 0.379494 1.172773 -1.098576 5 6 0 0.369939 -0.181640 -1.427619 6 6 0 -0.695863 -1.017387 -1.098485 7 1 0 -1.704056 -0.611314 1.111105 8 1 0 -0.637805 -2.078550 1.327474 9 1 0 1.335131 -0.655673 1.612886 10 1 0 1.254609 1.775776 1.327534 11 1 0 -0.558383 1.722098 1.110864 12 1 0 -0.558383 1.722098 -1.110864 13 1 0 1.254609 1.775776 -1.327534 14 1 0 1.335131 -0.655673 -1.612886 15 1 0 -0.637805 -2.078550 -1.327474 16 1 0 -1.704056 -0.611314 -1.111105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393821 0.000000 3 C 2.439916 1.393842 0.000000 4 C 3.283332 2.866389 2.197151 0.000000 5 C 2.866289 2.855239 2.866389 1.393842 0.000000 6 C 2.196971 2.866289 3.283332 2.439916 1.393821 7 H 1.086972 2.141555 2.743047 3.522334 3.306236 8 H 1.087140 2.150312 3.414439 4.182310 3.493473 9 H 2.126119 1.091158 2.126257 3.407122 3.225054 10 H 3.414464 2.150381 1.087134 2.648669 3.493564 11 H 2.742960 2.141574 1.086979 2.462315 3.306040 12 H 3.522060 3.306040 2.462315 1.086979 2.141574 13 H 4.182305 3.493564 2.648669 1.087134 2.150381 14 H 3.406950 3.225054 3.407122 2.126257 1.091158 15 H 2.648531 3.493473 4.182310 3.414439 2.150312 16 H 2.462446 3.306236 3.522334 2.743047 2.141555 6 7 8 9 10 6 C 0.000000 7 H 2.462446 0.000000 8 H 2.648531 1.826605 0.000000 9 H 3.406950 3.080651 2.449187 0.000000 10 H 4.182305 3.807721 4.293840 2.449460 0.000000 11 H 3.522060 2.599496 3.807644 3.080782 1.826682 12 H 2.742960 3.419726 4.516274 4.081422 3.039014 13 H 3.414464 4.516510 5.048379 3.816346 2.655068 14 H 2.126119 4.081513 3.816120 3.225771 3.816346 15 H 1.087140 3.039135 2.654949 3.816120 5.048379 16 H 1.086972 2.222210 3.039135 4.081513 4.516510 11 12 13 14 15 11 H 0.000000 12 H 2.221728 0.000000 13 H 3.039014 1.826682 0.000000 14 H 4.081422 3.080782 2.449460 0.000000 15 H 4.516274 3.807644 4.293840 2.449187 0.000000 16 H 3.419726 2.599496 3.807721 3.080651 1.826605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689145 -1.022048 1.098485 2 6 0 0.370735 -0.178804 1.427619 3 6 0 0.370735 1.175643 1.098576 4 6 0 0.370735 1.175643 -1.098576 5 6 0 0.370735 -0.178804 -1.427619 6 6 0 -0.689145 -1.022048 -1.098485 7 1 0 -1.700178 -0.623098 1.111105 8 1 0 -0.623603 -2.082775 1.327474 9 1 0 1.339247 -0.646016 1.612886 10 1 0 1.241574 1.784805 1.327534 11 1 0 -0.570994 1.718339 1.110864 12 1 0 -0.570994 1.718339 -1.110864 13 1 0 1.241574 1.784805 -1.327534 14 1 0 1.339247 -0.646016 -1.612886 15 1 0 -0.623603 -2.082775 -1.327474 16 1 0 -1.700178 -0.623098 -1.111105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437489 3.5826995 2.2868587 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3193248888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543073988 A.U. after 13 cycles Convg = 0.2755D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000013167 0.000026892 0.000444322 2 6 -0.000048829 0.000026510 -0.000153298 3 6 -0.000045973 -0.000055242 0.000312504 4 6 -0.000045973 -0.000055242 -0.000312504 5 6 -0.000048829 0.000026510 0.000153298 6 6 -0.000013167 0.000026892 -0.000444322 7 1 0.000033221 0.000017244 -0.000058274 8 1 0.000050125 0.000005996 -0.000151875 9 1 -0.000015174 0.000042471 0.000064303 10 1 0.000019417 -0.000034509 -0.000141947 11 1 0.000020380 -0.000029363 0.000008554 12 1 0.000020380 -0.000029363 -0.000008554 13 1 0.000019417 -0.000034509 0.000141947 14 1 -0.000015174 0.000042471 -0.000064303 15 1 0.000050125 0.000005996 0.000151875 16 1 0.000033221 0.000017244 0.000058274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444322 RMS 0.000127046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187778 RMS 0.000051002 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- 0.00635 0.00665 0.01516 0.02460 0.02483 Eigenvalues --- 0.04358 0.04541 0.04711 0.05469 0.06329 Eigenvalues --- 0.06474 0.06663 0.06701 0.06908 0.07306 Eigenvalues --- 0.07922 0.08087 0.08313 0.08363 0.08415 Eigenvalues --- 0.08899 0.10095 0.10787 0.14978 0.14983 Eigenvalues --- 0.16004 0.19370 0.21798 0.36436 0.36437 Eigenvalues --- 0.36698 0.36700 0.36701 0.36725 0.36736 Eigenvalues --- 0.36737 0.36737 0.36954 0.43905 0.46524 Eigenvalues --- 0.48321 0.496541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D18 1 0.47737 0.42902 -0.28645 0.28645 -0.22884 D33 D36 D20 D6 D41 1 0.22884 -0.17580 0.17580 -0.17245 0.17245 RFO step: Lambda0=6.363131762D-03 Lambda=-1.83980506D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.01839367 RMS(Int)= 0.00046383 Iteration 2 RMS(Cart)= 0.00033117 RMS(Int)= 0.00033913 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00033913 ClnCor: largest displacement from symmetrization is 9.35D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 -0.00009 0.00000 0.00682 0.00682 2.64075 R2 4.15167 0.00019 0.00000 -0.14320 -0.14324 4.00844 R3 2.05408 -0.00002 0.00000 0.00169 0.00169 2.05576 R4 2.05440 -0.00004 0.00000 0.00222 0.00222 2.05662 R5 2.63398 -0.00013 0.00000 0.00859 0.00860 2.64258 R6 2.06199 -0.00002 0.00000 0.00103 0.00103 2.06301 R7 4.15201 0.00014 0.00000 -0.12871 -0.12867 4.02334 R8 2.05439 -0.00003 0.00000 0.00194 0.00194 2.05632 R9 2.05409 -0.00003 0.00000 0.00244 0.00244 2.05653 R10 2.63398 -0.00013 0.00000 0.00859 0.00860 2.64258 R11 2.05409 -0.00003 0.00000 0.00244 0.00244 2.05653 R12 2.05439 -0.00003 0.00000 0.00194 0.00194 2.05632 R13 2.63394 -0.00009 0.00000 0.00682 0.00682 2.64075 R14 2.06199 -0.00002 0.00000 0.00103 0.00103 2.06301 R15 2.05440 -0.00004 0.00000 0.00222 0.00222 2.05662 R16 2.05408 -0.00002 0.00000 0.00169 0.00169 2.05576 A1 1.80919 -0.00001 0.00000 0.01986 0.01993 1.82912 A2 2.07430 0.00000 0.00000 -0.00941 -0.01050 2.06380 A3 2.08829 0.00003 0.00000 -0.01032 -0.01106 2.07723 A4 1.58241 -0.00002 0.00000 0.03642 0.03641 1.61882 A5 1.78302 -0.00009 0.00000 0.01671 0.01683 1.79985 A6 1.99516 0.00003 0.00000 -0.01848 -0.01947 1.97569 A7 2.13193 -0.00002 0.00000 -0.00770 -0.00817 2.12376 A8 2.04428 0.00003 0.00000 -0.00969 -0.01014 2.03414 A9 2.04447 -0.00001 0.00000 -0.00142 -0.00199 2.04248 A10 1.80912 0.00001 0.00000 0.01686 0.01691 1.82602 A11 2.08838 0.00003 0.00000 -0.00603 -0.00658 2.08180 A12 2.07429 0.00000 0.00000 -0.00959 -0.01016 2.06413 A13 1.78299 -0.00009 0.00000 0.01732 0.01730 1.80029 A14 1.58210 0.00001 0.00000 0.02217 0.02227 1.60437 A15 1.99529 0.00002 0.00000 -0.01422 -0.01482 1.98047 A16 1.80912 0.00001 0.00000 0.01686 0.01691 1.82602 A17 1.58210 0.00001 0.00000 0.02217 0.02227 1.60437 A18 1.78299 -0.00009 0.00000 0.01732 0.01730 1.80029 A19 2.07429 0.00000 0.00000 -0.00959 -0.01016 2.06413 A20 2.08838 0.00003 0.00000 -0.00603 -0.00658 2.08180 A21 1.99529 0.00002 0.00000 -0.01422 -0.01482 1.98047 A22 2.13193 -0.00002 0.00000 -0.00770 -0.00817 2.12376 A23 2.04447 -0.00001 0.00000 -0.00142 -0.00199 2.04248 A24 2.04428 0.00003 0.00000 -0.00969 -0.01014 2.03414 A25 1.80919 -0.00001 0.00000 0.01986 0.01993 1.82912 A26 1.78302 -0.00009 0.00000 0.01671 0.01683 1.79985 A27 1.58241 -0.00002 0.00000 0.03642 0.03641 1.61882 A28 2.08829 0.00003 0.00000 -0.01032 -0.01106 2.07723 A29 2.07430 0.00000 0.00000 -0.00941 -0.01050 2.06380 A30 1.99516 0.00003 0.00000 -0.01848 -0.01947 1.97569 D1 1.11555 0.00001 0.00000 -0.03399 -0.03398 1.08158 D2 -1.64268 0.00001 0.00000 0.02163 0.02146 -1.62122 D3 -0.60329 0.00004 0.00000 -0.08595 -0.08558 -0.68886 D4 2.92166 0.00004 0.00000 -0.03033 -0.03014 2.89153 D5 3.08455 -0.00009 0.00000 -0.00390 -0.00410 3.08045 D6 0.32631 -0.00009 0.00000 0.05172 0.05134 0.37766 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.18114 -0.00001 0.00000 0.00454 0.00443 2.18556 D9 -2.09370 0.00001 0.00000 -0.00371 -0.00391 -2.09761 D10 2.09370 -0.00001 0.00000 0.00371 0.00391 2.09761 D11 -2.00835 -0.00001 0.00000 0.00826 0.00834 -2.00001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.18114 0.00001 0.00000 -0.00454 -0.00443 -2.18556 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00835 0.00001 0.00000 -0.00826 -0.00834 2.00001 D16 -1.11552 -0.00001 0.00000 0.03548 0.03547 -1.08005 D17 -3.08447 0.00008 0.00000 0.00461 0.00478 -3.07969 D18 0.60292 0.00000 0.00000 0.06867 0.06849 0.67141 D19 1.64268 -0.00001 0.00000 -0.02186 -0.02191 1.62076 D20 -0.32628 0.00009 0.00000 -0.05272 -0.05260 -0.37888 D21 -2.92207 0.00001 0.00000 0.01133 0.01111 -2.91097 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09359 0.00000 0.00000 -0.00103 -0.00097 2.09261 D24 -2.18119 0.00001 0.00000 -0.00832 -0.00831 -2.18951 D25 2.18119 -0.00001 0.00000 0.00832 0.00831 2.18951 D26 -2.00840 -0.00001 0.00000 0.00728 0.00734 -2.00106 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09359 0.00000 0.00000 0.00103 0.00097 -2.09261 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00840 0.00001 0.00000 -0.00729 -0.00734 2.00106 D31 1.11552 0.00001 0.00000 -0.03548 -0.03547 1.08005 D32 -1.64268 0.00001 0.00000 0.02186 0.02191 -1.62076 D33 -0.60292 0.00000 0.00000 -0.06867 -0.06849 -0.67141 D34 2.92207 -0.00001 0.00000 -0.01133 -0.01111 2.91097 D35 3.08447 -0.00008 0.00000 -0.00461 -0.00478 3.07969 D36 0.32628 -0.00009 0.00000 0.05272 0.05260 0.37888 D37 -1.11555 -0.00001 0.00000 0.03399 0.03398 -1.08158 D38 -3.08455 0.00009 0.00000 0.00390 0.00410 -3.08045 D39 0.60329 -0.00004 0.00000 0.08595 0.08558 0.68886 D40 1.64268 -0.00001 0.00000 -0.02163 -0.02146 1.62122 D41 -0.32631 0.00009 0.00000 -0.05172 -0.05134 -0.37766 D42 -2.92166 -0.00004 0.00000 0.03033 0.03014 -2.89153 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.071619 0.001800 NO RMS Displacement 0.018411 0.001200 NO Predicted change in Energy= 3.670061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694037 -1.017711 1.060586 2 6 0 0.365441 -0.179339 1.417573 3 6 0 0.382494 1.173647 1.064531 4 6 0 0.382494 1.173647 -1.064531 5 6 0 0.365441 -0.179339 -1.417573 6 6 0 -0.694037 -1.017711 -1.060586 7 1 0 -1.705308 -0.620155 1.112809 8 1 0 -0.636143 -2.076019 1.307695 9 1 0 1.330746 -0.659267 1.589807 10 1 0 1.253374 1.777290 1.312071 11 1 0 -0.553503 1.727638 1.101065 12 1 0 -0.553503 1.727638 -1.101065 13 1 0 1.253374 1.777290 -1.312071 14 1 0 1.330746 -0.659267 -1.589807 15 1 0 -0.636143 -2.076019 -1.307695 16 1 0 -1.705308 -0.620155 -1.112809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397427 0.000000 3 C 2.441513 1.398392 0.000000 4 C 3.236834 2.826960 2.129061 0.000000 5 C 2.822523 2.835146 2.826960 1.398392 0.000000 6 C 2.121172 2.822523 3.236834 2.441513 1.397427 7 H 1.087864 2.138972 2.752993 3.509623 3.299266 8 H 1.088315 2.147706 3.414247 4.150350 3.468091 9 H 2.123276 1.091700 2.129477 3.362182 3.194758 10 H 3.415799 2.151267 1.088159 2.602124 3.473870 11 H 2.749242 2.140373 1.088270 2.423387 3.290070 12 H 3.497060 3.290070 2.423387 1.088270 2.140373 13 H 4.151378 3.473870 2.602124 1.088159 2.151267 14 H 3.354521 3.194758 3.362182 2.129477 1.091700 15 H 2.594633 3.468091 4.150350 3.414247 2.147706 16 H 2.429891 3.299266 3.509623 2.752993 2.138972 6 7 8 9 10 6 C 0.000000 7 H 2.429891 0.000000 8 H 2.594633 1.816765 0.000000 9 H 3.354521 3.073545 2.440375 0.000000 10 H 4.151378 3.813297 4.291653 2.453555 0.000000 11 H 3.497060 2.615133 3.810162 3.080030 1.819833 12 H 2.749242 3.426372 4.502973 4.060604 3.015045 13 H 3.415799 4.514596 5.028065 3.789946 2.624141 14 H 2.123276 4.064885 3.777745 3.179614 3.789946 15 H 1.088315 3.020181 2.615389 3.777745 5.028065 16 H 1.087864 2.225619 3.020181 4.064885 4.514596 11 12 13 14 15 11 H 0.000000 12 H 2.202130 0.000000 13 H 3.015045 1.819833 0.000000 14 H 4.060604 3.080030 2.453555 0.000000 15 H 4.502973 3.810162 4.291653 2.440375 0.000000 16 H 3.426372 2.615133 3.813297 3.073545 1.816765 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681697 -1.026779 1.060586 2 6 0 0.367132 -0.175120 1.417573 3 6 0 0.367132 1.177973 1.064531 4 6 0 0.367132 1.177973 -1.064531 5 6 0 0.367132 -0.175120 -1.417573 6 6 0 -0.681697 -1.026779 -1.060586 7 1 0 -1.697898 -0.641998 1.112809 8 1 0 -0.610470 -2.084273 1.307695 9 1 0 1.338408 -0.642845 1.589807 10 1 0 1.230334 1.792543 1.312071 11 1 0 -0.575774 1.720124 1.101065 12 1 0 -0.575774 1.720124 -1.101065 13 1 0 1.230334 1.792543 -1.312071 14 1 0 1.338408 -0.642845 -1.589807 15 1 0 -0.610470 -2.084273 -1.307695 16 1 0 -1.697898 -0.641998 -1.112809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444025 3.7133457 2.3358291 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6562255068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542566122 A.U. after 12 cycles Convg = 0.4130D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001556706 -0.000266302 0.003126709 2 6 0.001395071 0.001054067 -0.000974960 3 6 -0.000968899 -0.001056616 0.003933962 4 6 -0.000968899 -0.001056616 -0.003933962 5 6 0.001395071 0.001054067 0.000974960 6 6 -0.001556706 -0.000266302 -0.003126709 7 1 0.000020115 0.000499220 -0.001147057 8 1 0.000592420 0.000102724 -0.000746709 9 1 0.000076823 0.000679948 0.000571648 10 1 0.000251465 -0.000563739 -0.000681781 11 1 0.000189711 -0.000449302 -0.000313036 12 1 0.000189711 -0.000449302 0.000313036 13 1 0.000251465 -0.000563739 0.000681781 14 1 0.000076823 0.000679948 -0.000571648 15 1 0.000592420 0.000102724 0.000746709 16 1 0.000020115 0.000499220 0.001147057 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933962 RMS 0.001262782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002397460 RMS 0.000590132 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- 0.00676 0.00823 0.01487 0.02486 0.02500 Eigenvalues --- 0.04436 0.04448 0.04688 0.05466 0.06267 Eigenvalues --- 0.06389 0.06600 0.06770 0.07104 0.07241 Eigenvalues --- 0.07941 0.08100 0.08367 0.08390 0.08398 Eigenvalues --- 0.08915 0.10282 0.10885 0.14707 0.14708 Eigenvalues --- 0.16316 0.19520 0.21896 0.36434 0.36437 Eigenvalues --- 0.36695 0.36698 0.36701 0.36724 0.36736 Eigenvalues --- 0.36737 0.36737 0.36977 0.43767 0.46498 Eigenvalues --- 0.48286 0.497971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D29 D11 D15 D26 1 0.22147 0.22116 0.21720 0.21720 0.21676 D30 D14 D10 D9 D23 1 0.21676 0.21293 0.21277 0.21277 0.21237 RFO step: Lambda0=6.758383122D-03 Lambda=-9.40695681D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.02058521 RMS(Int)= 0.00047612 Iteration 2 RMS(Cart)= 0.00036961 RMS(Int)= 0.00031944 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00031944 ClnCor: largest displacement from symmetrization is 6.74D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64075 0.00055 0.00000 -0.00644 -0.00648 2.63427 R2 4.00844 0.00137 0.00000 0.13855 0.14173 4.15016 R3 2.05576 0.00011 0.00000 -0.00166 -0.00166 2.05410 R4 2.05662 -0.00024 0.00000 -0.00224 -0.00224 2.05438 R5 2.64258 -0.00215 0.00000 -0.00876 -0.00872 2.63386 R6 2.06301 -0.00014 0.00000 -0.00104 -0.00104 2.06197 R7 4.02334 0.00240 0.00000 0.12419 0.12078 4.14412 R8 2.05632 -0.00027 0.00000 -0.00196 -0.00196 2.05437 R9 2.05653 -0.00040 0.00000 -0.00243 -0.00243 2.05410 R10 2.64258 -0.00215 0.00000 -0.00824 -0.00872 2.63386 R11 2.05653 -0.00040 0.00000 -0.00243 -0.00243 2.05410 R12 2.05632 -0.00027 0.00000 -0.00196 -0.00196 2.05437 R13 2.64075 0.00055 0.00000 -0.00695 -0.00648 2.63427 R14 2.06301 -0.00014 0.00000 -0.00104 -0.00104 2.06197 R15 2.05662 -0.00024 0.00000 -0.00224 -0.00224 2.05438 R16 2.05576 0.00011 0.00000 -0.00166 -0.00166 2.05410 A1 1.82912 0.00033 0.00000 -0.01819 -0.01961 1.80951 A2 2.06380 0.00015 0.00000 0.01193 0.01089 2.07469 A3 2.07723 -0.00004 0.00000 0.01050 0.00986 2.08709 A4 1.61882 -0.00083 0.00000 -0.03623 -0.02919 1.58963 A5 1.79985 -0.00046 0.00000 -0.01635 -0.02132 1.77853 A6 1.97569 0.00045 0.00000 0.01986 0.01891 1.99460 A7 2.12376 -0.00112 0.00000 0.00804 0.00758 2.13134 A8 2.03414 0.00110 0.00000 0.01098 0.01056 2.04470 A9 2.04248 0.00000 0.00000 0.00178 0.00128 2.04377 A10 1.82602 0.00040 0.00000 -0.01686 -0.01530 1.81073 A11 2.08180 -0.00013 0.00000 0.00801 0.00741 2.08921 A12 2.06413 0.00001 0.00000 0.00936 0.00886 2.07299 A13 1.80029 -0.00037 0.00000 -0.01874 -0.01369 1.78660 A14 1.60437 -0.00041 0.00000 -0.01977 -0.02670 1.57767 A15 1.98047 0.00034 0.00000 0.01519 0.01463 1.99510 A16 1.82602 0.00040 0.00000 -0.01517 -0.01530 1.81073 A17 1.60437 -0.00041 0.00000 -0.02251 -0.02670 1.57767 A18 1.80029 -0.00037 0.00000 -0.01680 -0.01369 1.78660 A19 2.06413 0.00001 0.00000 0.01125 0.00886 2.07299 A20 2.08180 -0.00013 0.00000 0.00586 0.00741 2.08921 A21 1.98047 0.00034 0.00000 0.01495 0.01463 1.99510 A22 2.12376 -0.00112 0.00000 0.00804 0.00758 2.13134 A23 2.04248 0.00000 0.00000 0.00285 0.00128 2.04377 A24 2.03414 0.00110 0.00000 0.00990 0.01056 2.04470 A25 1.82912 0.00033 0.00000 -0.01986 -0.01961 1.80951 A26 1.79985 -0.00046 0.00000 -0.01829 -0.02132 1.77853 A27 1.61882 -0.00083 0.00000 -0.03352 -0.02919 1.58963 A28 2.07723 -0.00004 0.00000 0.01265 0.00986 2.08709 A29 2.06380 0.00015 0.00000 0.01007 0.01089 2.07469 A30 1.97569 0.00045 0.00000 0.02009 0.01891 1.99460 D1 1.08158 -0.00010 0.00000 0.02449 0.03194 1.11351 D2 -1.62122 -0.00010 0.00000 -0.02809 -0.02080 -1.64202 D3 -0.68886 0.00064 0.00000 0.07427 0.07463 -0.61423 D4 2.89153 0.00064 0.00000 0.02170 0.02189 2.91342 D5 3.08045 -0.00046 0.00000 -0.00380 -0.00395 3.07650 D6 0.37766 -0.00046 0.00000 -0.05637 -0.05669 0.32097 D7 0.00000 0.00000 0.00000 0.01653 0.00000 0.00000 D8 2.18556 -0.00011 0.00000 0.01262 -0.00763 2.17794 D9 -2.09761 0.00005 0.00000 0.02125 0.00136 -2.09625 D10 2.09761 -0.00005 0.00000 0.01322 -0.00136 2.09625 D11 -2.00001 -0.00017 0.00000 0.00931 -0.00898 -2.00900 D12 0.00000 0.00000 0.00000 0.01794 0.00000 0.00000 D13 -2.18556 0.00011 0.00000 0.02116 0.00763 -2.17794 D14 0.00000 0.00000 0.00000 0.01725 0.00000 0.00000 D15 2.00001 0.00017 0.00000 0.02588 0.00898 2.00900 D16 -1.08005 0.00007 0.00000 -0.04153 -0.03407 -1.11412 D17 -3.07969 0.00033 0.00000 -0.00970 -0.00949 -3.08919 D18 0.67141 -0.00018 0.00000 -0.07172 -0.07182 0.59959 D19 1.62076 0.00033 0.00000 0.01348 0.02085 1.64161 D20 -0.37888 0.00059 0.00000 0.04530 0.04542 -0.33346 D21 -2.91097 0.00008 0.00000 -0.01671 -0.01690 -2.92787 D22 0.00000 0.00000 0.00000 0.01649 0.00000 0.00000 D23 2.09261 -0.00005 0.00000 0.01823 -0.00141 2.09121 D24 -2.18951 0.00014 0.00000 0.02518 0.00506 -2.18445 D25 2.18951 -0.00014 0.00000 0.00851 -0.00506 2.18445 D26 -2.00106 -0.00019 0.00000 0.01026 -0.00646 -2.00753 D27 0.00000 0.00000 0.00000 0.01720 0.00000 0.00000 D28 -2.09261 0.00005 0.00000 0.01617 0.00141 -2.09121 D29 0.00000 0.00000 0.00000 0.01792 0.00000 0.00000 D30 2.00106 0.00019 0.00000 0.02486 0.00646 2.00753 D31 1.08005 -0.00007 0.00000 0.02595 0.03407 1.11412 D32 -1.62076 -0.00033 0.00000 -0.02877 -0.02085 -1.64161 D33 -0.67141 0.00018 0.00000 0.05771 0.07182 -0.59959 D34 2.91097 -0.00008 0.00000 0.00299 0.01690 2.92787 D35 3.07969 -0.00033 0.00000 -0.00335 0.00949 3.08919 D36 0.37888 -0.00059 0.00000 -0.05807 -0.04542 0.33346 D37 -1.08158 0.00010 0.00000 -0.04005 -0.03194 -1.11351 D38 -3.08045 0.00046 0.00000 -0.00927 0.00395 -3.07650 D39 0.68886 -0.00064 0.00000 -0.08829 -0.07463 0.61423 D40 1.62122 0.00010 0.00000 0.01275 0.02080 1.64202 D41 -0.37766 0.00046 0.00000 0.04353 0.05669 -0.32097 D42 -2.89153 -0.00064 0.00000 -0.03549 -0.02189 -2.91342 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.070863 0.001800 NO RMS Displacement 0.020253 0.001200 NO Predicted change in Energy=-4.829522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689636 -1.022465 1.098085 2 6 0 0.370618 -0.179586 1.427696 3 6 0 0.371544 1.174269 1.096487 4 6 0 0.371544 1.174269 -1.096487 5 6 0 0.370618 -0.179586 -1.427696 6 6 0 -0.689636 -1.022465 -1.098085 7 1 0 -1.701430 -0.625747 1.118551 8 1 0 -0.621041 -2.084008 1.322297 9 1 0 1.339224 -0.646732 1.612572 10 1 0 1.240125 1.785183 1.329272 11 1 0 -0.571147 1.715392 1.103962 12 1 0 -0.571147 1.715392 -1.103962 13 1 0 1.240125 1.785183 -1.329272 14 1 0 1.339224 -0.646732 -1.612572 15 1 0 -0.621041 -2.084008 -1.322297 16 1 0 -1.701430 -0.625747 -1.118551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393996 0.000000 3 C 2.439620 1.393780 0.000000 4 C 3.281446 2.864336 2.192973 0.000000 5 C 2.866035 2.855392 2.864336 1.393780 0.000000 6 C 2.196171 2.866035 3.281446 2.439620 1.393996 7 H 1.086983 2.141965 2.745499 3.527559 3.312977 8 H 1.087129 2.149725 3.413588 4.177572 3.488935 9 H 2.126533 1.091148 2.125745 3.404622 3.224849 10 H 3.414721 2.150825 1.087124 2.648010 3.495317 11 H 2.740426 2.140716 1.086985 2.454273 3.299569 12 H 3.515525 3.299569 2.454273 1.086985 2.140716 13 H 4.183173 3.495317 2.648010 1.087124 2.150825 14 H 3.406627 3.224849 3.404622 2.125745 1.091148 15 H 2.643828 3.488935 4.177572 3.413588 2.149725 16 H 2.468723 3.312977 3.527559 2.745499 2.141965 6 7 8 9 10 6 C 0.000000 7 H 2.468723 0.000000 8 H 2.643828 1.826274 0.000000 9 H 3.406627 3.080597 2.447991 0.000000 10 H 4.183173 3.809165 4.293557 2.450366 0.000000 11 H 3.515525 2.599747 3.805995 3.080233 1.826566 12 H 2.740426 3.420240 4.508288 4.075378 3.034174 13 H 3.414721 4.522961 5.046325 3.818178 2.658545 14 H 2.126533 4.087182 3.810755 3.225144 3.818178 15 H 1.087129 3.041629 2.644594 3.810755 5.046325 16 H 1.086983 2.237103 3.041629 4.087182 4.522961 11 12 13 14 15 11 H 0.000000 12 H 2.207924 0.000000 13 H 3.034174 1.826566 0.000000 14 H 4.075378 3.080233 2.450366 0.000000 15 H 4.508288 3.805995 4.293557 2.447991 0.000000 16 H 3.420240 2.599747 3.809165 3.080597 1.826274 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176689 -1.219778 1.098085 2 6 0 0.411373 0.000372 1.427696 3 6 0 -0.176689 1.219842 1.096487 4 6 0 -0.176689 1.219842 -1.096487 5 6 0 0.411373 0.000372 -1.427696 6 6 0 -0.176689 -1.219778 -1.098085 7 1 0 -1.260314 -1.302664 1.118551 8 1 0 0.346824 -2.145797 1.322297 9 1 0 1.486744 0.001056 1.612572 10 1 0 0.339683 2.147748 1.329272 11 1 0 -1.260904 1.297042 1.103962 12 1 0 -1.260904 1.297042 -1.103962 13 1 0 0.339683 2.147748 -1.329272 14 1 0 1.486744 0.001056 -1.612572 15 1 0 0.346824 -2.145797 -1.322297 16 1 0 -1.260314 -1.302664 -1.118551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447682 3.5865361 2.2885406 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3703179142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543066512 A.U. after 14 cycles Convg = 0.9148D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000190965 -0.000160837 0.000442089 2 6 0.000013148 0.000060046 -0.000423163 3 6 -0.000338063 0.000072865 0.000672264 4 6 -0.000338063 0.000072865 -0.000672264 5 6 0.000013148 0.000060046 0.000423163 6 6 0.000190965 -0.000160837 -0.000442089 7 1 0.000013889 0.000096565 -0.000448722 8 1 -0.000034603 0.000016623 0.000065121 9 1 -0.000031822 -0.000031492 0.000110363 10 1 0.000107799 -0.000086441 -0.000267723 11 1 0.000078687 0.000032670 0.000316549 12 1 0.000078687 0.000032670 -0.000316549 13 1 0.000107799 -0.000086441 0.000267723 14 1 -0.000031822 -0.000031492 -0.000110363 15 1 -0.000034603 0.000016623 -0.000065121 16 1 0.000013889 0.000096565 0.000448722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672264 RMS 0.000245047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000462342 RMS 0.000122681 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- 0.00666 0.00794 0.01515 0.02336 0.02461 Eigenvalues --- 0.02583 0.04162 0.04364 0.05472 0.06132 Eigenvalues --- 0.06467 0.06675 0.06703 0.06916 0.07330 Eigenvalues --- 0.07926 0.08105 0.08363 0.08368 0.08423 Eigenvalues --- 0.08898 0.09800 0.10569 0.14965 0.14965 Eigenvalues --- 0.16019 0.19375 0.21893 0.36432 0.36437 Eigenvalues --- 0.36696 0.36698 0.36701 0.36726 0.36736 Eigenvalues --- 0.36736 0.36737 0.36935 0.43902 0.46524 Eigenvalues --- 0.48334 0.496541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D12 D11 D15 D26 1 0.22222 0.22203 0.21790 0.21790 0.21787 D30 D14 D27 D23 D28 1 0.21787 0.21377 0.21352 0.21323 0.21323 RFO step: Lambda0=6.655869518D-03 Lambda=-5.40364372D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508529 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001478 ClnCor: largest displacement from symmetrization is 1.42D-02 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00011 0.00000 -0.00164 -0.00165 2.63262 R2 4.15016 0.00000 0.00000 0.02225 0.02290 4.17306 R3 2.05410 0.00001 0.00000 -0.00038 -0.00038 2.05372 R4 2.05438 -0.00001 0.00000 -0.00033 -0.00033 2.05405 R5 2.63386 -0.00004 0.00000 -0.00074 -0.00074 2.63313 R6 2.06197 0.00000 0.00000 -0.00014 -0.00014 2.06183 R7 4.14412 0.00046 0.00000 0.02307 0.02240 4.16652 R8 2.05437 -0.00002 0.00000 -0.00025 -0.00025 2.05411 R9 2.05410 -0.00005 0.00000 -0.00029 -0.00029 2.05381 R10 2.63386 -0.00004 0.00000 -0.00063 -0.00074 2.63313 R11 2.05410 -0.00005 0.00000 -0.00029 -0.00029 2.05381 R12 2.05437 -0.00002 0.00000 -0.00025 -0.00025 2.05411 R13 2.63427 -0.00011 0.00000 -0.00175 -0.00165 2.63262 R14 2.06197 0.00000 0.00000 -0.00014 -0.00014 2.06183 R15 2.05438 -0.00001 0.00000 -0.00033 -0.00033 2.05405 R16 2.05410 0.00001 0.00000 -0.00038 -0.00038 2.05372 A1 1.80951 0.00001 0.00000 -0.00340 -0.00372 1.80579 A2 2.07469 0.00005 0.00000 0.00123 0.00117 2.07586 A3 2.08709 0.00002 0.00000 0.00276 0.00274 2.08983 A4 1.58963 -0.00025 0.00000 -0.01156 -0.01010 1.57953 A5 1.77853 0.00002 0.00000 0.00120 0.00014 1.77867 A6 1.99460 0.00005 0.00000 0.00306 0.00304 1.99764 A7 2.13134 0.00008 0.00000 0.00219 0.00218 2.13352 A8 2.04470 -0.00015 0.00000 0.00038 0.00036 2.04506 A9 2.04377 0.00009 0.00000 0.00085 0.00084 2.04460 A10 1.81073 -0.00009 0.00000 -0.00402 -0.00370 1.80702 A11 2.08921 0.00002 0.00000 0.00065 0.00061 2.08982 A12 2.07299 -0.00001 0.00000 0.00244 0.00244 2.07543 A13 1.78660 -0.00011 0.00000 -0.00753 -0.00649 1.78011 A14 1.57767 0.00021 0.00000 0.00238 0.00092 1.57860 A15 1.99510 -0.00001 0.00000 0.00201 0.00201 1.99711 A16 1.81073 -0.00009 0.00000 -0.00366 -0.00370 1.80702 A17 1.57767 0.00021 0.00000 0.00180 0.00092 1.57860 A18 1.78660 -0.00011 0.00000 -0.00711 -0.00649 1.78011 A19 2.07299 -0.00001 0.00000 0.00285 0.00244 2.07543 A20 2.08921 0.00002 0.00000 0.00020 0.00061 2.08982 A21 1.99510 -0.00001 0.00000 0.00196 0.00201 1.99711 A22 2.13134 0.00008 0.00000 0.00219 0.00218 2.13352 A23 2.04377 0.00009 0.00000 0.00105 0.00084 2.04460 A24 2.04470 -0.00015 0.00000 0.00018 0.00036 2.04506 A25 1.80951 0.00001 0.00000 -0.00377 -0.00372 1.80579 A26 1.77853 0.00002 0.00000 0.00077 0.00014 1.77867 A27 1.58963 -0.00025 0.00000 -0.01098 -0.01010 1.57953 A28 2.08709 0.00002 0.00000 0.00321 0.00274 2.08983 A29 2.07469 0.00005 0.00000 0.00083 0.00117 2.07586 A30 1.99460 0.00005 0.00000 0.00311 0.00304 1.99764 D1 1.11351 0.00006 0.00000 0.00510 0.00665 1.12016 D2 -1.64202 -0.00003 0.00000 -0.00506 -0.00351 -1.64553 D3 -0.61423 0.00034 0.00000 0.02047 0.02048 -0.59375 D4 2.91342 0.00025 0.00000 0.01031 0.01032 2.92374 D5 3.07650 0.00010 0.00000 0.00554 0.00553 3.08203 D6 0.32097 0.00002 0.00000 -0.00463 -0.00463 0.31633 D7 0.00000 0.00000 0.00000 0.00348 0.00000 0.00000 D8 2.17794 0.00003 0.00000 0.00579 0.00154 2.17948 D9 -2.09625 0.00002 0.00000 0.00643 0.00226 -2.09399 D10 2.09625 -0.00002 0.00000 0.00082 -0.00226 2.09399 D11 -2.00900 0.00001 0.00000 0.00314 -0.00072 -2.00972 D12 0.00000 0.00000 0.00000 0.00378 0.00000 0.00000 D13 -2.17794 -0.00003 0.00000 0.00133 -0.00154 -2.17948 D14 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D15 2.00900 -0.00001 0.00000 0.00428 0.00072 2.00972 D16 -1.11412 -0.00001 0.00000 -0.00821 -0.00666 -1.12078 D17 -3.08919 0.00019 0.00000 0.00386 0.00386 -3.08533 D18 0.59959 0.00018 0.00000 -0.00696 -0.00696 0.59263 D19 1.64161 0.00002 0.00000 0.00185 0.00340 1.64501 D20 -0.33346 0.00022 0.00000 0.01391 0.01392 -0.31954 D21 -2.92787 0.00022 0.00000 0.00310 0.00310 -2.92477 D22 0.00000 0.00000 0.00000 0.00348 0.00000 0.00000 D23 2.09121 0.00004 0.00000 0.00641 0.00225 2.09346 D24 -2.18445 0.00007 0.00000 0.00809 0.00383 -2.18062 D25 2.18445 -0.00007 0.00000 -0.00098 -0.00383 2.18062 D26 -2.00753 -0.00003 0.00000 0.00196 -0.00158 -2.00911 D27 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D28 -2.09121 -0.00004 0.00000 0.00085 -0.00225 -2.09346 D29 0.00000 0.00000 0.00000 0.00378 0.00000 0.00000 D30 2.00753 0.00003 0.00000 0.00547 0.00158 2.00911 D31 1.11412 0.00001 0.00000 0.00497 0.00666 1.12078 D32 -1.64161 -0.00002 0.00000 -0.00505 -0.00340 -1.64501 D33 -0.59959 -0.00018 0.00000 0.00407 0.00696 -0.59263 D34 2.92787 -0.00022 0.00000 -0.00595 -0.00310 2.92477 D35 3.08919 -0.00019 0.00000 -0.00653 -0.00386 3.08533 D36 0.33346 -0.00022 0.00000 -0.01655 -0.01392 0.31954 D37 -1.11351 -0.00006 0.00000 -0.00834 -0.00665 -1.12016 D38 -3.07650 -0.00010 0.00000 -0.00821 -0.00553 -3.08203 D39 0.61423 -0.00034 0.00000 -0.02337 -0.02048 0.59375 D40 1.64202 0.00003 0.00000 0.00187 0.00351 1.64553 D41 -0.32097 -0.00002 0.00000 0.00199 0.00463 -0.31633 D42 -2.91342 -0.00025 0.00000 -0.01316 -0.01032 -2.92374 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.013093 0.001800 NO RMS Displacement 0.004573 0.001200 NO Predicted change in Energy=-2.651375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687672 -1.024697 1.104145 2 6 0 0.371276 -0.179588 1.428518 3 6 0 0.367982 1.175100 1.102413 4 6 0 0.367982 1.175100 -1.102413 5 6 0 0.371276 -0.179588 -1.428518 6 6 0 -0.687672 -1.024697 -1.104145 7 1 0 -1.699272 -0.627620 1.113631 8 1 0 -0.618717 -2.086015 1.328472 9 1 0 1.340615 -0.644392 1.615019 10 1 0 1.238109 1.786174 1.328279 11 1 0 -0.575038 1.715326 1.110891 12 1 0 -0.575038 1.715326 -1.110891 13 1 0 1.238109 1.786174 -1.328279 14 1 0 1.340615 -0.644392 -1.615019 15 1 0 -0.618717 -2.086015 -1.328472 16 1 0 -1.699272 -0.627620 -1.113631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393125 0.000000 3 C 2.439983 1.393390 0.000000 4 C 3.289743 2.870680 2.204826 0.000000 5 C 2.872274 2.857035 2.870680 1.393390 0.000000 6 C 2.208289 2.872274 3.289743 2.439983 1.393125 7 H 1.086782 2.141742 2.742894 3.526215 3.309142 8 H 1.086956 2.150479 3.414608 4.185409 3.495074 9 H 2.125928 1.091074 2.125872 3.411892 3.227813 10 H 3.414654 2.150736 1.086990 2.653073 3.495075 11 H 2.742345 2.141750 1.086831 2.465734 3.306782 12 H 3.525166 3.306782 2.465734 1.086831 2.141750 13 H 4.186444 3.495075 2.653073 1.086990 2.150736 14 H 3.413566 3.227813 3.411892 2.125872 1.091074 15 H 2.654953 3.495074 4.185409 3.414608 2.150479 16 H 2.469724 3.309142 3.526215 2.742894 2.141742 6 7 8 9 10 6 C 0.000000 7 H 2.469724 0.000000 8 H 2.654953 1.827751 0.000000 9 H 3.413566 3.081004 2.449360 0.000000 10 H 4.186444 3.807977 4.294374 2.449567 0.000000 11 H 3.525166 2.598712 3.807813 3.080932 1.827507 12 H 2.742345 3.420789 4.516923 4.082717 3.040078 13 H 3.414654 4.518577 5.049750 3.818529 2.656559 14 H 2.125928 4.084939 3.818560 3.230039 3.818529 15 H 1.086956 3.042759 2.656945 3.818560 5.049750 16 H 1.086782 2.227262 3.042759 4.084939 4.518577 11 12 13 14 15 11 H 0.000000 12 H 2.221782 0.000000 13 H 3.040078 1.827507 0.000000 14 H 4.082717 3.080932 2.449567 0.000000 15 H 4.516923 3.807813 4.294374 2.449360 0.000000 16 H 3.420789 2.598712 3.807977 3.081004 1.827751 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177054 -1.220019 1.104145 2 6 0 0.412020 0.000052 1.428518 3 6 0 -0.177054 1.219964 1.102413 4 6 0 -0.177054 1.219964 -1.102413 5 6 0 0.412020 0.000052 -1.428518 6 6 0 -0.177054 -1.220019 -1.104145 7 1 0 -1.260870 -1.299696 1.113631 8 1 0 0.344291 -2.147030 1.328472 9 1 0 1.487036 0.000385 1.615019 10 1 0 0.343041 2.147344 1.328279 11 1 0 -1.260973 1.299015 1.110891 12 1 0 -1.260973 1.299015 -1.110891 13 1 0 0.343041 2.147344 -1.328279 14 1 0 1.487036 0.000385 -1.615019 15 1 0 0.344291 -2.147030 -1.328472 16 1 0 -1.260870 -1.299696 -1.113631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428868 3.5671266 2.2806413 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1545367544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092786 A.U. after 9 cycles Convg = 0.5524D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000184282 0.000050893 0.000129540 2 6 -0.000135604 -0.000083902 -0.000021153 3 6 -0.000018832 0.000072094 -0.000151180 4 6 -0.000018832 0.000072094 0.000151180 5 6 -0.000135604 -0.000083902 0.000021153 6 6 0.000184282 0.000050893 -0.000129540 7 1 -0.000036903 -0.000013513 -0.000038948 8 1 -0.000022244 -0.000000732 0.000028826 9 1 0.000009600 -0.000029610 0.000019126 10 1 0.000005813 -0.000016670 -0.000014749 11 1 0.000013887 0.000021440 0.000132250 12 1 0.000013887 0.000021440 -0.000132250 13 1 0.000005813 -0.000016670 0.000014749 14 1 0.000009600 -0.000029610 -0.000019126 15 1 -0.000022244 -0.000000732 -0.000028826 16 1 -0.000036903 -0.000013513 0.000038948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184282 RMS 0.000074164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122074 RMS 0.000037898 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- 0.00664 0.00753 0.01521 0.02336 0.02455 Eigenvalues --- 0.02578 0.04037 0.04346 0.05468 0.06143 Eigenvalues --- 0.06483 0.06607 0.06686 0.06884 0.07337 Eigenvalues --- 0.07927 0.08110 0.08357 0.08359 0.08435 Eigenvalues --- 0.08895 0.09768 0.10491 0.15014 0.15018 Eigenvalues --- 0.15958 0.19350 0.21890 0.36427 0.36437 Eigenvalues --- 0.36697 0.36698 0.36701 0.36725 0.36736 Eigenvalues --- 0.36737 0.36737 0.36925 0.43919 0.46530 Eigenvalues --- 0.48362 0.497131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D12 D26 D30 D11 1 0.22233 0.22221 0.21810 0.21810 0.21800 D15 D27 D14 D23 D28 1 0.21800 0.21387 0.21380 0.21328 0.21328 RFO step: Lambda0=6.642110804D-03 Lambda=-1.63809782D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077046 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 7.86D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00012 0.00000 -0.00033 -0.00033 2.63230 R2 4.17306 0.00010 0.00000 0.00226 0.00223 4.17529 R3 2.05372 0.00003 0.00000 0.00006 0.00006 2.05379 R4 2.05405 0.00001 0.00000 0.00000 0.00000 2.05405 R5 2.63313 0.00008 0.00000 0.00020 0.00020 2.63333 R6 2.06183 0.00002 0.00000 0.00007 0.00007 2.06190 R7 4.16652 -0.00002 0.00000 0.00041 0.00045 4.16696 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05381 0.00000 0.00000 0.00002 0.00002 2.05383 R10 2.63313 0.00008 0.00000 0.00020 0.00020 2.63333 R11 2.05381 0.00000 0.00000 0.00002 0.00002 2.05383 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63262 -0.00012 0.00000 -0.00032 -0.00033 2.63230 R14 2.06183 0.00002 0.00000 0.00007 0.00007 2.06190 R15 2.05405 0.00001 0.00000 0.00000 0.00000 2.05405 R16 2.05372 0.00003 0.00000 0.00006 0.00006 2.05379 A1 1.80579 -0.00002 0.00000 -0.00036 -0.00034 1.80545 A2 2.07586 0.00002 0.00000 0.00019 0.00019 2.07605 A3 2.08983 0.00000 0.00000 0.00025 0.00025 2.09008 A4 1.57953 -0.00002 0.00000 -0.00112 -0.00120 1.57833 A5 1.77867 0.00002 0.00000 0.00062 0.00068 1.77935 A6 1.99764 -0.00001 0.00000 -0.00003 -0.00003 1.99761 A7 2.13352 0.00006 0.00000 0.00031 0.00031 2.13382 A8 2.04506 -0.00007 0.00000 -0.00025 -0.00025 2.04481 A9 2.04460 0.00000 0.00000 0.00009 0.00009 2.04470 A10 1.80702 -0.00002 0.00000 -0.00003 -0.00005 1.80698 A11 2.08982 -0.00001 0.00000 -0.00033 -0.00033 2.08949 A12 2.07543 -0.00001 0.00000 0.00018 0.00018 2.07561 A13 1.78011 0.00000 0.00000 -0.00092 -0.00097 1.77914 A14 1.57860 0.00009 0.00000 0.00150 0.00158 1.58017 A15 1.99711 -0.00001 0.00000 -0.00007 -0.00007 1.99703 A16 1.80702 -0.00002 0.00000 -0.00005 -0.00005 1.80698 A17 1.57860 0.00009 0.00000 0.00153 0.00158 1.58017 A18 1.78011 0.00000 0.00000 -0.00094 -0.00097 1.77914 A19 2.07543 -0.00001 0.00000 0.00016 0.00018 2.07561 A20 2.08982 -0.00001 0.00000 -0.00031 -0.00033 2.08949 A21 1.99711 -0.00001 0.00000 -0.00007 -0.00007 1.99703 A22 2.13352 0.00006 0.00000 0.00031 0.00031 2.13382 A23 2.04460 0.00000 0.00000 0.00008 0.00009 2.04470 A24 2.04506 -0.00007 0.00000 -0.00024 -0.00025 2.04481 A25 1.80579 -0.00002 0.00000 -0.00034 -0.00034 1.80545 A26 1.77867 0.00002 0.00000 0.00065 0.00068 1.77935 A27 1.57953 -0.00002 0.00000 -0.00115 -0.00120 1.57833 A28 2.08983 0.00000 0.00000 0.00022 0.00025 2.09008 A29 2.07586 0.00002 0.00000 0.00021 0.00019 2.07605 A30 1.99764 -0.00001 0.00000 -0.00003 -0.00003 1.99761 D1 1.12016 0.00000 0.00000 0.00025 0.00017 1.12033 D2 -1.64553 0.00000 0.00000 -0.00021 -0.00029 -1.64583 D3 -0.59375 0.00003 0.00000 0.00173 0.00173 -0.59202 D4 2.92374 0.00002 0.00000 0.00127 0.00127 2.92501 D5 3.08203 0.00002 0.00000 0.00090 0.00090 3.08293 D6 0.31633 0.00001 0.00000 0.00044 0.00044 0.31677 D7 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D8 2.17948 0.00000 0.00000 0.00020 0.00043 2.17991 D9 -2.09399 -0.00002 0.00000 -0.00004 0.00019 -2.09380 D10 2.09399 0.00002 0.00000 -0.00037 -0.00019 2.09380 D11 -2.00972 0.00002 0.00000 0.00002 0.00024 -2.00948 D12 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D13 -2.17948 0.00000 0.00000 -0.00059 -0.00043 -2.17991 D14 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D15 2.00972 -0.00002 0.00000 -0.00043 -0.00024 2.00948 D16 -1.12078 -0.00001 0.00000 -0.00023 -0.00031 -1.12109 D17 -3.08533 0.00002 0.00000 0.00111 0.00111 -3.08422 D18 0.59263 0.00009 0.00000 0.00159 0.00159 0.59422 D19 1.64501 -0.00001 0.00000 0.00016 0.00008 1.64509 D20 -0.31954 0.00001 0.00000 0.00150 0.00150 -0.31804 D21 -2.92477 0.00008 0.00000 0.00198 0.00198 -2.92279 D22 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D23 2.09346 0.00001 0.00000 0.00040 0.00063 2.09408 D24 -2.18062 0.00002 0.00000 0.00059 0.00082 -2.17980 D25 2.18062 -0.00002 0.00000 -0.00098 -0.00082 2.17980 D26 -2.00911 -0.00001 0.00000 -0.00039 -0.00019 -2.00930 D27 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 D28 -2.09346 -0.00001 0.00000 -0.00080 -0.00063 -2.09408 D29 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D30 2.00911 0.00001 0.00000 -0.00002 0.00019 2.00930 D31 1.12078 0.00001 0.00000 0.00041 0.00031 1.12109 D32 -1.64501 0.00001 0.00000 0.00002 -0.00008 -1.64509 D33 -0.59263 -0.00009 0.00000 -0.00143 -0.00159 -0.59422 D34 2.92477 -0.00008 0.00000 -0.00182 -0.00198 2.92279 D35 3.08533 -0.00002 0.00000 -0.00096 -0.00111 3.08422 D36 0.31954 -0.00001 0.00000 -0.00135 -0.00150 0.31804 D37 -1.12016 0.00000 0.00000 -0.00007 -0.00017 -1.12033 D38 -3.08203 -0.00002 0.00000 -0.00075 -0.00090 -3.08293 D39 0.59375 -0.00003 0.00000 -0.00158 -0.00173 0.59202 D40 1.64553 0.00000 0.00000 0.00038 0.00029 1.64583 D41 -0.31633 -0.00001 0.00000 -0.00029 -0.00044 -0.31677 D42 -2.92374 -0.00002 0.00000 -0.00112 -0.00127 -2.92501 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003464 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-8.172931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687603 -1.024842 1.104734 2 6 0 0.371140 -0.179568 1.428599 3 6 0 0.367800 1.175241 1.102531 4 6 0 0.367800 1.175241 -1.102531 5 6 0 0.371140 -0.179568 -1.428599 6 6 0 -0.687603 -1.024842 -1.104734 7 1 0 -1.699244 -0.627746 1.112916 8 1 0 -0.618912 -2.086025 1.329784 9 1 0 1.340474 -0.644432 1.615174 10 1 0 1.238578 1.785748 1.327359 11 1 0 -0.574896 1.716023 1.112724 12 1 0 -0.574896 1.716023 -1.112724 13 1 0 1.238578 1.785748 -1.327359 14 1 0 1.340474 -0.644432 -1.615174 15 1 0 -0.618912 -2.086025 -1.329784 16 1 0 -1.699244 -0.627746 -1.112916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392951 0.000000 3 C 2.440132 1.393498 0.000000 4 C 3.290328 2.870912 2.205063 0.000000 5 C 2.872838 2.857198 2.870912 1.393498 0.000000 6 C 2.209467 2.872838 3.290328 2.440132 1.392951 7 H 1.086816 2.141730 2.742908 3.525853 3.308573 8 H 1.086957 2.150476 3.414835 4.186360 3.496206 9 H 2.125643 1.091109 2.126055 3.412217 3.228043 10 H 3.414550 2.150620 1.086978 2.652422 3.494313 11 H 2.743194 2.141968 1.086842 2.467484 3.308560 12 H 3.527345 3.308560 2.467484 1.086842 2.141968 13 H 4.186247 3.494313 2.652422 1.086978 2.150620 14 H 3.414045 3.228043 3.412217 2.126055 1.091109 15 H 2.656634 3.496206 4.186360 3.414835 2.150476 16 H 2.469630 3.308573 3.525853 2.742908 2.141730 6 7 8 9 10 6 C 0.000000 7 H 2.469630 0.000000 8 H 2.656634 1.827765 0.000000 9 H 3.414045 3.080979 2.449251 0.000000 10 H 4.186247 3.808115 4.294287 2.449285 0.000000 11 H 3.527345 2.599503 3.808494 3.081047 1.827461 12 H 2.743194 3.422118 4.519221 4.084339 3.040979 13 H 3.414550 4.517820 5.049882 3.817678 2.654718 14 H 2.125643 4.084439 3.819707 3.230348 3.817678 15 H 1.086957 3.043103 2.659569 3.819707 5.049882 16 H 1.086816 2.225832 3.043103 4.084439 4.517820 11 12 13 14 15 11 H 0.000000 12 H 2.225448 0.000000 13 H 3.040979 1.827461 0.000000 14 H 4.084339 3.081047 2.449285 0.000000 15 H 4.519221 3.808494 4.294287 2.449251 0.000000 16 H 3.422118 2.599503 3.808115 3.080979 1.827765 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177053 -1.220079 1.104734 2 6 0 0.411938 -0.000033 1.428599 3 6 0 -0.177053 1.220052 1.102531 4 6 0 -0.177053 1.220052 -1.102531 5 6 0 0.411938 -0.000033 -1.428599 6 6 0 -0.177053 -1.220079 -1.104734 7 1 0 -1.260926 -1.299602 1.112916 8 1 0 0.343861 -2.147158 1.329784 9 1 0 1.486977 0.000089 1.615174 10 1 0 0.344005 2.147129 1.327359 11 1 0 -1.260910 1.299901 1.112724 12 1 0 -1.260910 1.299901 -1.112724 13 1 0 0.344005 2.147129 -1.327359 14 1 0 1.486977 0.000089 -1.615174 15 1 0 0.343861 -2.147158 -1.329784 16 1 0 -1.260926 -1.299602 -1.112916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424618 3.5658701 2.2799900 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1358929965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543093961 A.U. after 8 cycles Convg = 0.3319D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000104723 0.000089836 0.000228217 2 6 -0.000121959 -0.000148206 -0.000005473 3 6 0.000028323 0.000079286 -0.000281079 4 6 0.000028323 0.000079286 0.000281079 5 6 -0.000121959 -0.000148206 0.000005473 6 6 0.000104723 0.000089836 -0.000228217 7 1 -0.000009686 -0.000018505 -0.000011245 8 1 0.000000998 -0.000004975 -0.000011552 9 1 0.000002860 -0.000003141 0.000001159 10 1 -0.000005963 0.000000719 0.000029463 11 1 0.000000704 0.000004987 0.000049566 12 1 0.000000704 0.000004987 -0.000049566 13 1 -0.000005963 0.000000719 -0.000029463 14 1 0.000002860 -0.000003141 -0.000001159 15 1 0.000000998 -0.000004975 0.000011552 16 1 -0.000009686 -0.000018505 0.000011245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281079 RMS 0.000090878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150671 RMS 0.000035861 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- 0.00337 0.00664 0.01521 0.01550 0.02399 Eigenvalues --- 0.02454 0.03962 0.04345 0.05470 0.05959 Eigenvalues --- 0.06483 0.06541 0.06686 0.06883 0.07193 Eigenvalues --- 0.07927 0.08011 0.08358 0.08386 0.08706 Eigenvalues --- 0.08894 0.09749 0.10468 0.15016 0.15041 Eigenvalues --- 0.15955 0.19349 0.21747 0.36428 0.36437 Eigenvalues --- 0.36698 0.36699 0.36701 0.36727 0.36736 Eigenvalues --- 0.36737 0.36737 0.36924 0.43920 0.46531 Eigenvalues --- 0.47787 0.497601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D39 D3 D20 D36 1 0.63888 -0.30753 0.30753 0.17768 -0.17768 D41 D6 A27 A4 D31 1 0.17651 -0.17651 -0.14190 -0.14190 0.13479 RFO step: Lambda0=3.369166354D-03 Lambda=-1.42006489D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.02244778 RMS(Int)= 0.00068691 Iteration 2 RMS(Cart)= 0.00051965 RMS(Int)= 0.00042295 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00042295 ClnCor: largest displacement from symmetrization is 4.07D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63230 -0.00013 0.00000 0.01615 0.01614 2.64843 R2 4.17529 0.00015 0.00000 -0.19165 -0.19171 3.98358 R3 2.05379 0.00000 0.00000 0.00129 0.00129 2.05507 R4 2.05405 0.00000 0.00000 0.00113 0.00113 2.05519 R5 2.63333 0.00009 0.00000 -0.00452 -0.00451 2.62883 R6 2.06190 0.00000 0.00000 -0.00006 -0.00006 2.06184 R7 4.16696 -0.00015 0.00000 -0.02909 -0.02903 4.13793 R8 2.05409 0.00000 0.00000 0.00086 0.00086 2.05495 R9 2.05383 0.00000 0.00000 0.00050 0.00050 2.05433 R10 2.63333 0.00009 0.00000 -0.00452 -0.00451 2.62883 R11 2.05383 0.00000 0.00000 0.00050 0.00050 2.05433 R12 2.05409 0.00000 0.00000 0.00086 0.00086 2.05495 R13 2.63230 -0.00013 0.00000 0.01615 0.01614 2.64843 R14 2.06190 0.00000 0.00000 -0.00006 -0.00006 2.06184 R15 2.05405 0.00000 0.00000 0.00113 0.00113 2.05519 R16 2.05379 0.00000 0.00000 0.00129 0.00129 2.05507 A1 1.80545 -0.00003 0.00000 0.03473 0.03489 1.84033 A2 2.07605 0.00002 0.00000 -0.01391 -0.01575 2.06030 A3 2.09008 0.00000 0.00000 -0.01524 -0.01610 2.07399 A4 1.57833 0.00000 0.00000 0.04257 0.04272 1.62105 A5 1.77935 0.00001 0.00000 0.00465 0.00484 1.78419 A6 1.99761 -0.00001 0.00000 -0.01266 -0.01369 1.98392 A7 2.13382 0.00004 0.00000 -0.01599 -0.01638 2.11744 A8 2.04481 -0.00002 0.00000 -0.00153 -0.00211 2.04271 A9 2.04470 -0.00002 0.00000 -0.00086 -0.00141 2.04329 A10 1.80698 0.00001 0.00000 0.00486 0.00506 1.81204 A11 2.08949 -0.00001 0.00000 0.00408 0.00373 2.09321 A12 2.07561 -0.00001 0.00000 -0.00841 -0.00845 2.06716 A13 1.77914 0.00001 0.00000 0.02609 0.02586 1.80500 A14 1.58017 0.00003 0.00000 -0.01397 -0.01405 1.56612 A15 1.99703 0.00000 0.00000 -0.00552 -0.00541 1.99162 A16 1.80698 0.00001 0.00000 0.00486 0.00506 1.81204 A17 1.58017 0.00003 0.00000 -0.01397 -0.01405 1.56612 A18 1.77914 0.00001 0.00000 0.02609 0.02586 1.80500 A19 2.07561 -0.00001 0.00000 -0.00841 -0.00845 2.06716 A20 2.08949 -0.00001 0.00000 0.00408 0.00373 2.09321 A21 1.99703 0.00000 0.00000 -0.00552 -0.00541 1.99162 A22 2.13382 0.00004 0.00000 -0.01599 -0.01638 2.11744 A23 2.04470 -0.00002 0.00000 -0.00086 -0.00141 2.04329 A24 2.04481 -0.00002 0.00000 -0.00153 -0.00211 2.04271 A25 1.80545 -0.00003 0.00000 0.03473 0.03489 1.84033 A26 1.77935 0.00001 0.00000 0.00465 0.00484 1.78419 A27 1.57833 0.00000 0.00000 0.04257 0.04272 1.62105 A28 2.09008 0.00000 0.00000 -0.01524 -0.01610 2.07399 A29 2.07605 0.00002 0.00000 -0.01391 -0.01575 2.06030 A30 1.99761 -0.00001 0.00000 -0.01266 -0.01369 1.98392 D1 1.12033 -0.00001 0.00000 -0.02561 -0.02556 1.09477 D2 -1.64583 -0.00001 0.00000 0.02977 0.02970 -1.61612 D3 -0.59202 0.00001 0.00000 -0.09226 -0.09172 -0.68374 D4 2.92501 0.00001 0.00000 -0.03688 -0.03646 2.88855 D5 3.08293 -0.00002 0.00000 -0.00242 -0.00271 3.08021 D6 0.31677 -0.00002 0.00000 0.05296 0.05255 0.36932 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17991 -0.00001 0.00000 -0.00016 -0.00046 2.17945 D9 -2.09380 -0.00001 0.00000 -0.00257 -0.00327 -2.09706 D10 2.09380 0.00001 0.00000 0.00257 0.00327 2.09706 D11 -2.00948 0.00001 0.00000 0.00241 0.00281 -2.00668 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17991 0.00001 0.00000 0.00016 0.00046 -2.17945 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00948 -0.00001 0.00000 -0.00241 -0.00281 2.00668 D16 -1.12109 -0.00001 0.00000 0.04044 0.04040 -1.08069 D17 -3.08422 -0.00002 0.00000 0.00221 0.00212 -3.08210 D18 0.59422 0.00003 0.00000 0.02402 0.02402 0.61824 D19 1.64509 -0.00001 0.00000 -0.01507 -0.01502 1.63007 D20 -0.31804 -0.00002 0.00000 -0.05330 -0.05330 -0.37135 D21 -2.92279 0.00003 0.00000 -0.03150 -0.03140 -2.95419 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09408 0.00000 0.00000 -0.01197 -0.01202 2.08207 D24 -2.17980 0.00000 0.00000 -0.01811 -0.01832 -2.19812 D25 2.17980 0.00000 0.00000 0.01811 0.01832 2.19812 D26 -2.00930 0.00000 0.00000 0.00614 0.00631 -2.00300 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09408 0.00000 0.00000 0.01197 0.01202 -2.08207 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 -0.00614 -0.00631 2.00300 D31 1.12109 0.00001 0.00000 -0.04044 -0.04040 1.08069 D32 -1.64509 0.00001 0.00000 0.01507 0.01502 -1.63007 D33 -0.59422 -0.00003 0.00000 -0.02402 -0.02402 -0.61824 D34 2.92279 -0.00003 0.00000 0.03150 0.03140 2.95419 D35 3.08422 0.00002 0.00000 -0.00221 -0.00212 3.08210 D36 0.31804 0.00002 0.00000 0.05330 0.05330 0.37135 D37 -1.12033 0.00001 0.00000 0.02561 0.02556 -1.09477 D38 -3.08293 0.00002 0.00000 0.00242 0.00271 -3.08021 D39 0.59202 -0.00001 0.00000 0.09226 0.09172 0.68374 D40 1.64583 0.00001 0.00000 -0.02977 -0.02970 1.61612 D41 -0.31677 0.00002 0.00000 -0.05296 -0.05255 -0.36932 D42 -2.92501 -0.00001 0.00000 0.03688 0.03646 -2.88855 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.095855 0.001800 NO RMS Displacement 0.022393 0.001200 NO Predicted change in Energy= 1.872575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686362 -1.019842 1.054009 2 6 0 0.371194 -0.179322 1.427205 3 6 0 0.373186 1.171506 1.094850 4 6 0 0.373186 1.171506 -1.094850 5 6 0 0.371194 -0.179322 -1.427205 6 6 0 -0.686362 -1.019842 -1.054009 7 1 0 -1.697809 -0.624063 1.108637 8 1 0 -0.619553 -2.080629 1.284332 9 1 0 1.340333 -0.649175 1.601726 10 1 0 1.230454 1.791119 1.347207 11 1 0 -0.574106 1.704804 1.089768 12 1 0 -0.574106 1.704804 -1.089768 13 1 0 1.230454 1.791119 -1.347207 14 1 0 1.340333 -0.649175 -1.601726 15 1 0 -0.619553 -2.080629 -1.284332 16 1 0 -1.697809 -0.624063 -1.108637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401490 0.000000 3 C 2.434402 1.391114 0.000000 4 C 3.246882 2.861031 2.189700 0.000000 5 C 2.825124 2.854411 2.861031 1.391114 0.000000 6 C 2.108019 2.825124 3.246882 2.434402 1.401490 7 H 1.087497 2.140106 2.741036 3.516879 3.302887 8 H 1.087557 2.148712 3.405557 4.149990 3.456730 9 H 2.131872 1.091077 2.123011 3.394374 3.214719 10 H 3.414916 2.151131 1.087434 2.661291 3.509747 11 H 2.727192 2.134803 1.087104 2.440148 3.283090 12 H 3.468729 3.283090 2.440148 1.087104 2.134803 13 H 4.164315 3.509747 2.661291 1.087434 2.151131 14 H 3.361222 3.214719 3.394374 2.123011 1.091077 15 H 2.568574 3.456730 4.149990 3.405557 2.148712 16 H 2.420063 3.302887 3.516879 2.741036 2.140106 6 7 8 9 10 6 C 0.000000 7 H 2.420063 0.000000 8 H 2.568574 1.820738 0.000000 9 H 3.361222 3.077998 2.447642 0.000000 10 H 4.164315 3.803254 4.291493 2.455990 0.000000 11 H 3.468729 2.585863 3.790702 3.077076 1.824873 12 H 2.727192 3.394012 4.468548 4.055914 3.033601 13 H 3.414916 4.520951 5.033682 3.829271 2.694413 14 H 2.131872 4.071487 3.770881 3.203452 3.829271 15 H 1.087557 3.001752 2.568663 3.770881 5.033682 16 H 1.087497 2.217274 3.001752 4.071487 4.520951 11 12 13 14 15 11 H 0.000000 12 H 2.179537 0.000000 13 H 3.033601 1.824873 0.000000 14 H 4.055914 3.077076 2.455990 0.000000 15 H 4.468548 3.790702 4.291493 2.447642 0.000000 16 H 3.394012 2.585863 3.803254 3.077998 1.820738 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686051 -1.019816 1.054009 2 6 0 0.370264 -0.177737 1.427205 3 6 0 0.370264 1.173092 1.094850 4 6 0 0.370264 1.173092 -1.094850 5 6 0 0.370264 -0.177737 -1.427205 6 6 0 -0.686051 -1.019816 -1.054009 7 1 0 -1.698081 -0.625529 1.108637 8 1 0 -0.617679 -2.080503 1.284332 9 1 0 1.340095 -0.646161 1.601726 10 1 0 1.226617 1.793969 1.347207 11 1 0 -0.577813 1.704993 1.089768 12 1 0 -0.577813 1.704993 -1.089768 13 1 0 1.226617 1.793969 -1.347207 14 1 0 1.340095 -0.646161 -1.601726 15 1 0 -0.617679 -2.080503 -1.284332 16 1 0 -1.698081 -0.625529 -1.108637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4635022 3.6575007 2.3210842 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3035685280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543116846 A.U. after 14 cycles Convg = 0.3680D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001446620 -0.002101061 -0.003274085 2 6 0.002321178 0.004055253 -0.002737802 3 6 -0.001206293 -0.001789299 0.007743694 4 6 -0.001206293 -0.001789299 -0.007743694 5 6 0.002321178 0.004055253 0.002737802 6 6 -0.001446620 -0.002101061 0.003274085 7 1 -0.000114332 0.000026074 0.000121282 8 1 -0.000279318 -0.000101169 0.000394999 9 1 -0.000035060 0.000009562 0.001000324 10 1 0.000572506 -0.000354470 -0.001249942 11 1 0.000187939 0.000255110 0.000050831 12 1 0.000187939 0.000255110 -0.000050831 13 1 0.000572506 -0.000354470 0.001249942 14 1 -0.000035060 0.000009562 -0.001000324 15 1 -0.000279318 -0.000101169 -0.000394999 16 1 -0.000114332 0.000026074 -0.000121282 ------------------------------------------------------------------- Cartesian Forces: Max 0.007743694 RMS 0.002184894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004273028 RMS 0.000842130 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.03016 0.00669 0.00784 0.01491 0.02462 Eigenvalues --- 0.02495 0.03962 0.04422 0.05111 0.05431 Eigenvalues --- 0.06408 0.06751 0.06768 0.06991 0.07036 Eigenvalues --- 0.07759 0.07951 0.08367 0.08426 0.08511 Eigenvalues --- 0.08952 0.09776 0.10636 0.14731 0.14758 Eigenvalues --- 0.16284 0.19461 0.21781 0.36424 0.36437 Eigenvalues --- 0.36696 0.36698 0.36701 0.36727 0.36736 Eigenvalues --- 0.36736 0.36737 0.36937 0.43863 0.46016 Eigenvalues --- 0.46495 0.497921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D18 1 0.55455 -0.55020 0.18291 -0.18291 0.16731 D33 A17 A14 D39 D3 1 -0.16731 0.14845 0.14845 -0.12236 0.12236 RFO step: Lambda0=7.382597104D-04 Lambda=-6.41270405D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02077682 RMS(Int)= 0.00056603 Iteration 2 RMS(Cart)= 0.00046617 RMS(Int)= 0.00035628 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00035628 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64843 0.00284 0.00000 -0.01481 -0.01482 2.63361 R2 3.98358 -0.00222 0.00000 0.17656 0.17650 4.16008 R3 2.05507 0.00013 0.00000 -0.00114 -0.00114 2.05394 R4 2.05519 0.00016 0.00000 -0.00100 -0.00100 2.05419 R5 2.62883 -0.00238 0.00000 0.00416 0.00418 2.63300 R6 2.06184 0.00012 0.00000 0.00010 0.00010 2.06194 R7 4.13793 0.00427 0.00000 0.02614 0.02620 4.16413 R8 2.05495 -0.00004 0.00000 -0.00079 -0.00079 2.05417 R9 2.05433 -0.00004 0.00000 -0.00043 -0.00043 2.05390 R10 2.62883 -0.00238 0.00000 0.00416 0.00418 2.63300 R11 2.05433 -0.00004 0.00000 -0.00043 -0.00043 2.05390 R12 2.05495 -0.00004 0.00000 -0.00079 -0.00079 2.05417 R13 2.64843 0.00284 0.00000 -0.01481 -0.01482 2.63361 R14 2.06184 0.00012 0.00000 0.00010 0.00010 2.06194 R15 2.05519 0.00016 0.00000 -0.00100 -0.00100 2.05419 R16 2.05507 0.00013 0.00000 -0.00114 -0.00114 2.05394 A1 1.84033 -0.00005 0.00000 -0.03227 -0.03211 1.80822 A2 2.06030 -0.00009 0.00000 0.01568 0.01411 2.07440 A3 2.07399 0.00005 0.00000 0.01571 0.01499 2.08898 A4 1.62105 0.00024 0.00000 -0.03915 -0.03898 1.58207 A5 1.78419 0.00008 0.00000 -0.00398 -0.00379 1.78040 A6 1.98392 -0.00011 0.00000 0.01339 0.01254 1.99646 A7 2.11744 0.00094 0.00000 0.01575 0.01540 2.13284 A8 2.04271 -0.00053 0.00000 0.00221 0.00173 2.04444 A9 2.04329 -0.00017 0.00000 0.00170 0.00123 2.04452 A10 1.81204 -0.00080 0.00000 -0.00474 -0.00456 1.80748 A11 2.09321 0.00016 0.00000 -0.00356 -0.00387 2.08935 A12 2.06716 0.00037 0.00000 0.00799 0.00795 2.07511 A13 1.80500 -0.00036 0.00000 -0.02409 -0.02429 1.78071 A14 1.56612 0.00022 0.00000 0.01386 0.01378 1.57990 A15 1.99162 0.00001 0.00000 0.00497 0.00507 1.99670 A16 1.81204 -0.00080 0.00000 -0.00474 -0.00456 1.80748 A17 1.56612 0.00022 0.00000 0.01386 0.01378 1.57990 A18 1.80500 -0.00036 0.00000 -0.02409 -0.02429 1.78071 A19 2.06716 0.00037 0.00000 0.00799 0.00795 2.07511 A20 2.09321 0.00016 0.00000 -0.00356 -0.00387 2.08935 A21 1.99162 0.00001 0.00000 0.00497 0.00507 1.99670 A22 2.11744 0.00094 0.00000 0.01575 0.01540 2.13284 A23 2.04329 -0.00017 0.00000 0.00170 0.00123 2.04452 A24 2.04271 -0.00053 0.00000 0.00221 0.00173 2.04444 A25 1.84033 -0.00005 0.00000 -0.03227 -0.03211 1.80822 A26 1.78419 0.00008 0.00000 -0.00398 -0.00379 1.78040 A27 1.62105 0.00024 0.00000 -0.03915 -0.03898 1.58207 A28 2.07399 0.00005 0.00000 0.01571 0.01499 2.08898 A29 2.06030 -0.00009 0.00000 0.01568 0.01411 2.07440 A30 1.98392 -0.00011 0.00000 0.01339 0.01254 1.99646 D1 1.09477 0.00051 0.00000 0.02314 0.02319 1.11796 D2 -1.61612 -0.00002 0.00000 -0.02742 -0.02746 -1.64358 D3 -0.68374 0.00030 0.00000 0.08338 0.08379 -0.59995 D4 2.88855 -0.00024 0.00000 0.03282 0.03315 2.92170 D5 3.08021 0.00060 0.00000 0.00332 0.00310 3.08331 D6 0.36932 0.00006 0.00000 -0.04723 -0.04755 0.32177 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17945 0.00007 0.00000 0.00113 0.00087 2.18032 D9 -2.09706 0.00002 0.00000 0.00409 0.00350 -2.09356 D10 2.09706 -0.00002 0.00000 -0.00409 -0.00350 2.09356 D11 -2.00668 0.00005 0.00000 -0.00296 -0.00263 -2.00931 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17945 -0.00007 0.00000 -0.00113 -0.00087 -2.18032 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00668 -0.00005 0.00000 0.00296 0.00263 2.00931 D16 -1.08069 -0.00015 0.00000 -0.03688 -0.03691 -1.11759 D17 -3.08210 0.00082 0.00000 -0.00080 -0.00088 -3.08299 D18 0.61824 -0.00023 0.00000 -0.02072 -0.02071 0.59753 D19 1.63007 0.00030 0.00000 0.01381 0.01386 1.64393 D20 -0.37135 0.00127 0.00000 0.04989 0.04988 -0.32146 D21 -2.95419 0.00022 0.00000 0.02998 0.03006 -2.92413 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08207 0.00034 0.00000 0.01154 0.01150 2.09357 D24 -2.19812 0.00037 0.00000 0.01776 0.01757 -2.18055 D25 2.19812 -0.00037 0.00000 -0.01776 -0.01757 2.18055 D26 -2.00300 -0.00003 0.00000 -0.00622 -0.00607 -2.00906 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08207 -0.00034 0.00000 -0.01154 -0.01150 -2.09357 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00300 0.00003 0.00000 0.00622 0.00607 2.00906 D31 1.08069 0.00015 0.00000 0.03688 0.03691 1.11759 D32 -1.63007 -0.00030 0.00000 -0.01381 -0.01386 -1.64393 D33 -0.61824 0.00023 0.00000 0.02072 0.02071 -0.59753 D34 2.95419 -0.00022 0.00000 -0.02998 -0.03006 2.92413 D35 3.08210 -0.00082 0.00000 0.00080 0.00088 3.08299 D36 0.37135 -0.00127 0.00000 -0.04989 -0.04988 0.32146 D37 -1.09477 -0.00051 0.00000 -0.02314 -0.02319 -1.11796 D38 -3.08021 -0.00060 0.00000 -0.00332 -0.00310 -3.08331 D39 0.68374 -0.00030 0.00000 -0.08338 -0.08379 0.59995 D40 1.61612 0.00002 0.00000 0.02742 0.02746 1.64358 D41 -0.36932 -0.00006 0.00000 0.04723 0.04755 -0.32177 D42 -2.88855 0.00024 0.00000 -0.03282 -0.03315 -2.92170 Item Value Threshold Converged? Maximum Force 0.004273 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.088252 0.001800 NO RMS Displacement 0.020914 0.001200 NO Predicted change in Energy= 3.998567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687416 -1.024763 1.100710 2 6 0 0.370963 -0.179399 1.428495 3 6 0 0.368025 1.175076 1.101782 4 6 0 0.368025 1.175076 -1.101782 5 6 0 0.370963 -0.179399 -1.428495 6 6 0 -0.687416 -1.024763 -1.100710 7 1 0 -1.699090 -0.627637 1.112967 8 1 0 -0.618941 -2.085792 1.326892 9 1 0 1.340351 -0.644560 1.614185 10 1 0 1.238266 1.785802 1.328285 11 1 0 -0.574822 1.715672 1.111677 12 1 0 -0.574822 1.715672 -1.111677 13 1 0 1.238266 1.785802 -1.328285 14 1 0 1.340351 -0.644560 -1.614185 15 1 0 -0.618941 -2.085792 -1.326892 16 1 0 -1.699090 -0.627637 -1.112967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393647 0.000000 3 C 2.439929 1.393324 0.000000 4 C 3.286978 2.870002 2.203564 0.000000 5 C 2.869092 2.856990 2.870002 1.393324 0.000000 6 C 2.201420 2.869092 3.286978 2.439929 1.393647 7 H 1.086897 2.141401 2.742784 3.525316 3.308333 8 H 1.087028 2.150481 3.414387 4.183996 3.493767 9 H 2.126041 1.091132 2.125806 3.410714 3.227072 10 H 3.414575 2.150412 1.087018 2.652458 3.494863 11 H 2.742769 2.141536 1.086878 2.465888 3.307306 12 H 3.523821 3.307306 2.465888 1.086878 2.141536 13 H 4.184202 3.494863 2.652458 1.087018 2.150412 14 H 3.409846 3.227072 3.410714 2.125806 1.091132 15 H 2.650231 3.493767 4.183996 3.414387 2.150481 16 H 2.466082 3.308333 3.525316 2.742784 2.141401 6 7 8 9 10 6 C 0.000000 7 H 2.466082 0.000000 8 H 2.650231 1.827212 0.000000 9 H 3.409846 3.080537 2.449186 0.000000 10 H 4.184202 3.807770 4.294003 2.449249 0.000000 11 H 3.523821 2.599053 3.807807 3.080763 1.827328 12 H 2.742769 3.421127 4.516602 4.082757 3.040662 13 H 3.414575 4.518015 5.048607 3.817750 2.656571 14 H 2.126041 4.083607 3.816531 3.228371 3.817750 15 H 1.087028 3.040699 2.653784 3.816531 5.048607 16 H 1.086897 2.225934 3.040699 4.083607 4.518015 11 12 13 14 15 11 H 0.000000 12 H 2.223353 0.000000 13 H 3.040662 1.827328 0.000000 14 H 4.082757 3.080763 2.449249 0.000000 15 H 4.516602 3.807807 4.294003 2.449186 0.000000 16 H 3.421127 2.599053 3.807770 3.080537 1.827212 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689425 -1.021921 1.100710 2 6 0 0.370785 -0.178854 1.428495 3 6 0 0.370785 1.175624 1.101782 4 6 0 0.370785 1.175624 -1.101782 5 6 0 0.370785 -0.178854 -1.428495 6 6 0 -0.689425 -1.021921 -1.100710 7 1 0 -1.700236 -0.622601 1.112967 8 1 0 -0.623252 -2.083096 1.326892 9 1 0 1.339161 -0.646117 1.614185 10 1 0 1.242348 1.784461 1.328285 11 1 0 -0.570888 1.718263 1.111677 12 1 0 -0.570888 1.718263 -1.111677 13 1 0 1.242348 1.784461 -1.328285 14 1 0 1.339161 -0.646117 -1.614185 15 1 0 -0.623252 -2.083096 -1.326892 16 1 0 -1.700236 -0.622601 -1.112967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435294 3.5732265 2.2830577 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2210153293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543078452 A.U. after 13 cycles Convg = 0.5619D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000065553 0.000007634 0.000045777 2 6 0.000116892 0.000027039 -0.000109179 3 6 -0.000054399 -0.000052053 0.000192572 4 6 -0.000054399 -0.000052053 -0.000192572 5 6 0.000116892 0.000027039 0.000109179 6 6 -0.000065553 0.000007634 -0.000045777 7 1 -0.000023420 -0.000030182 -0.000085573 8 1 0.000001309 -0.000001761 -0.000028204 9 1 0.000007069 0.000026638 0.000018546 10 1 0.000008613 0.000002722 -0.000050427 11 1 0.000009489 0.000019964 0.000014762 12 1 0.000009489 0.000019964 -0.000014762 13 1 0.000008613 0.000002722 0.000050427 14 1 0.000007069 0.000026638 -0.000018546 15 1 0.000001309 -0.000001761 0.000028204 16 1 -0.000023420 -0.000030182 0.000085573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192572 RMS 0.000061079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084326 RMS 0.000028341 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.03463 0.00665 0.00683 0.01519 0.02344 Eigenvalues --- 0.02457 0.02943 0.03939 0.04353 0.05470 Eigenvalues --- 0.06478 0.06543 0.06693 0.06897 0.07047 Eigenvalues --- 0.07476 0.07927 0.08284 0.08361 0.08467 Eigenvalues --- 0.08895 0.09603 0.10401 0.14994 0.15016 Eigenvalues --- 0.15982 0.19361 0.21681 0.36418 0.36437 Eigenvalues --- 0.36691 0.36698 0.36701 0.36722 0.36736 Eigenvalues --- 0.36736 0.36737 0.36924 0.43915 0.44832 Eigenvalues --- 0.46530 0.498131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D21 D18 1 0.57319 -0.55876 -0.15823 0.15823 0.15018 D33 A17 A14 D39 D3 1 -0.15018 0.12768 0.12768 -0.11231 0.11231 RFO step: Lambda0=1.976148793D-07 Lambda=-1.57410475D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061009 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 8.64D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 0.00008 0.00000 -0.00031 -0.00031 2.63330 R2 4.16008 -0.00008 0.00000 0.00478 0.00478 4.16486 R3 2.05394 0.00001 0.00000 -0.00004 -0.00004 2.05390 R4 2.05419 -0.00001 0.00000 -0.00008 -0.00008 2.05411 R5 2.63300 -0.00005 0.00000 -0.00009 -0.00009 2.63291 R6 2.06194 0.00000 0.00000 -0.00003 -0.00003 2.06191 R7 4.16413 0.00008 0.00000 0.00333 0.00333 4.16746 R8 2.05417 0.00000 0.00000 -0.00004 -0.00004 2.05412 R9 2.05390 0.00000 0.00000 -0.00004 -0.00004 2.05386 R10 2.63300 -0.00005 0.00000 -0.00009 -0.00009 2.63291 R11 2.05390 0.00000 0.00000 -0.00004 -0.00004 2.05386 R12 2.05417 0.00000 0.00000 -0.00004 -0.00004 2.05412 R13 2.63361 0.00008 0.00000 -0.00031 -0.00031 2.63330 R14 2.06194 0.00000 0.00000 -0.00003 -0.00003 2.06191 R15 2.05419 -0.00001 0.00000 -0.00008 -0.00008 2.05411 R16 2.05394 0.00001 0.00000 -0.00004 -0.00004 2.05390 A1 1.80822 0.00000 0.00000 -0.00096 -0.00096 1.80726 A2 2.07440 0.00004 0.00000 0.00090 0.00089 2.07530 A3 2.08898 0.00000 0.00000 0.00045 0.00044 2.08942 A4 1.58207 -0.00005 0.00000 -0.00185 -0.00185 1.58023 A5 1.78040 -0.00003 0.00000 -0.00071 -0.00071 1.77969 A6 1.99646 -0.00001 0.00000 0.00048 0.00048 1.99694 A7 2.13284 0.00000 0.00000 0.00044 0.00044 2.13328 A8 2.04444 0.00002 0.00000 0.00028 0.00028 2.04472 A9 2.04452 -0.00001 0.00000 -0.00004 -0.00004 2.04448 A10 1.80748 -0.00002 0.00000 -0.00070 -0.00070 1.80678 A11 2.08935 0.00001 0.00000 0.00018 0.00018 2.08952 A12 2.07511 0.00001 0.00000 0.00053 0.00053 2.07564 A13 1.78071 -0.00002 0.00000 -0.00117 -0.00117 1.77954 A14 1.57990 0.00002 0.00000 0.00004 0.00004 1.57994 A15 1.99670 -0.00001 0.00000 0.00028 0.00028 1.99698 A16 1.80748 -0.00002 0.00000 -0.00070 -0.00070 1.80678 A17 1.57990 0.00002 0.00000 0.00004 0.00004 1.57994 A18 1.78071 -0.00002 0.00000 -0.00117 -0.00117 1.77954 A19 2.07511 0.00001 0.00000 0.00053 0.00053 2.07564 A20 2.08935 0.00001 0.00000 0.00018 0.00018 2.08952 A21 1.99670 -0.00001 0.00000 0.00028 0.00028 1.99698 A22 2.13284 0.00000 0.00000 0.00044 0.00044 2.13328 A23 2.04452 -0.00001 0.00000 -0.00004 -0.00004 2.04448 A24 2.04444 0.00002 0.00000 0.00028 0.00028 2.04472 A25 1.80822 0.00000 0.00000 -0.00096 -0.00096 1.80726 A26 1.78040 -0.00003 0.00000 -0.00071 -0.00071 1.77969 A27 1.58207 -0.00005 0.00000 -0.00185 -0.00185 1.58023 A28 2.08898 0.00000 0.00000 0.00045 0.00044 2.08942 A29 2.07440 0.00004 0.00000 0.00090 0.00089 2.07530 A30 1.99646 -0.00001 0.00000 0.00048 0.00048 1.99694 D1 1.11796 0.00002 0.00000 0.00145 0.00145 1.11941 D2 -1.64358 0.00001 0.00000 -0.00057 -0.00057 -1.64416 D3 -0.59995 0.00006 0.00000 0.00393 0.00393 -0.59602 D4 2.92170 0.00005 0.00000 0.00190 0.00190 2.92360 D5 3.08331 -0.00001 0.00000 0.00010 0.00010 3.08341 D6 0.32177 -0.00002 0.00000 -0.00193 -0.00193 0.31984 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.18032 -0.00001 0.00000 -0.00023 -0.00023 2.18009 D9 -2.09356 -0.00003 0.00000 -0.00026 -0.00026 -2.09382 D10 2.09356 0.00003 0.00000 0.00026 0.00026 2.09382 D11 -2.00931 0.00002 0.00000 0.00003 0.00003 -2.00928 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.18032 0.00001 0.00000 0.00023 0.00023 -2.18009 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00931 -0.00002 0.00000 -0.00003 -0.00003 2.00928 D16 -1.11759 -0.00001 0.00000 -0.00158 -0.00158 -1.11918 D17 -3.08299 0.00003 0.00000 0.00030 0.00030 -3.08269 D18 0.59753 0.00000 0.00000 -0.00178 -0.00178 0.59574 D19 1.64393 0.00001 0.00000 0.00051 0.00051 1.64444 D20 -0.32146 0.00005 0.00000 0.00239 0.00239 -0.31907 D21 -2.92413 0.00002 0.00000 0.00031 0.00031 -2.92382 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09357 0.00002 0.00000 0.00045 0.00045 2.09402 D24 -2.18055 0.00001 0.00000 0.00062 0.00062 -2.17993 D25 2.18055 -0.00001 0.00000 -0.00062 -0.00062 2.17993 D26 -2.00906 0.00001 0.00000 -0.00017 -0.00017 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09357 -0.00002 0.00000 -0.00045 -0.00045 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00906 -0.00001 0.00000 0.00017 0.00017 2.00923 D31 1.11759 0.00001 0.00000 0.00158 0.00158 1.11918 D32 -1.64393 -0.00001 0.00000 -0.00051 -0.00051 -1.64444 D33 -0.59753 0.00000 0.00000 0.00178 0.00178 -0.59574 D34 2.92413 -0.00002 0.00000 -0.00031 -0.00031 2.92382 D35 3.08299 -0.00003 0.00000 -0.00030 -0.00030 3.08269 D36 0.32146 -0.00005 0.00000 -0.00239 -0.00239 0.31907 D37 -1.11796 -0.00002 0.00000 -0.00145 -0.00145 -1.11941 D38 -3.08331 0.00001 0.00000 -0.00010 -0.00010 -3.08341 D39 0.59995 -0.00006 0.00000 -0.00393 -0.00393 0.59602 D40 1.64358 -0.00001 0.00000 0.00057 0.00057 1.64416 D41 -0.32177 0.00002 0.00000 0.00193 0.00193 -0.31984 D42 -2.92170 -0.00005 0.00000 -0.00190 -0.00190 -2.92360 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-6.884514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687541 -1.024809 1.101974 2 6 0 0.371059 -0.179475 1.428418 3 6 0 0.367842 1.175181 1.102664 4 6 0 0.367842 1.175181 -1.102664 5 6 0 0.371059 -0.179475 -1.428418 6 6 0 -0.687541 -1.024809 -1.101974 7 1 0 -1.699271 -0.627823 1.112221 8 1 0 -0.618943 -2.085950 1.327395 9 1 0 1.340514 -0.644408 1.614251 10 1 0 1.238531 1.785687 1.327920 11 1 0 -0.574854 1.715997 1.112599 12 1 0 -0.574854 1.715997 -1.112599 13 1 0 1.238531 1.785687 -1.327920 14 1 0 1.340514 -0.644408 -1.614251 15 1 0 -0.618943 -2.085950 -1.327395 16 1 0 -1.699271 -0.627823 -1.112221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393482 0.000000 3 C 2.440040 1.393277 0.000000 4 C 3.288498 2.870798 2.205327 0.000000 5 C 2.870210 2.856836 2.870798 1.393277 0.000000 6 C 2.203947 2.870210 3.288498 2.440040 1.393482 7 H 1.086877 2.141790 2.742968 3.525550 3.307889 8 H 1.086987 2.150571 3.414561 4.184962 3.494175 9 H 2.126062 1.091118 2.125728 3.411543 3.227048 10 H 3.414630 2.150458 1.086994 2.653027 3.494533 11 H 2.743143 2.141801 1.086856 2.467498 3.308222 12 H 3.525486 3.308222 2.467498 1.086856 2.141801 13 H 4.184857 3.494533 2.653027 1.086994 2.150458 14 H 3.411098 3.227048 3.411543 2.125728 1.091118 15 H 2.651897 3.494175 4.184962 3.414561 2.150571 16 H 2.466547 3.307889 3.525550 2.742968 2.141790 6 7 8 9 10 6 C 0.000000 7 H 2.466547 0.000000 8 H 2.651897 1.827441 0.000000 9 H 3.411098 3.081007 2.449448 0.000000 10 H 4.184857 3.808181 4.294156 2.449030 0.000000 11 H 3.525486 2.599579 3.808265 3.080877 1.827454 12 H 2.743143 3.421642 4.517778 4.083608 3.041275 13 H 3.414630 4.517743 5.048809 3.817346 2.655839 14 H 2.126062 4.083408 3.817171 3.228502 3.817346 15 H 1.086987 3.040555 2.654791 3.817171 5.048809 16 H 1.086877 2.224443 3.040555 4.083408 4.517743 11 12 13 14 15 11 H 0.000000 12 H 2.225197 0.000000 13 H 3.041275 1.827454 0.000000 14 H 4.083608 3.080877 2.449030 0.000000 15 H 4.517778 3.808265 4.294156 2.449448 0.000000 16 H 3.421642 2.599579 3.808181 3.081007 1.827441 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176999 1.220040 1.101974 2 6 0 -0.411828 -0.000005 1.428418 3 6 0 0.176999 -1.220000 1.102664 4 6 0 0.176999 -1.220000 -1.102664 5 6 0 -0.411828 -0.000005 -1.428418 6 6 0 0.176999 1.220040 -1.101974 7 1 0 1.260903 1.299709 1.112221 8 1 0 -0.343823 2.147116 1.327395 9 1 0 -1.487004 -0.000126 1.614251 10 1 0 -0.343973 -2.147041 1.327920 11 1 0 1.260871 -1.299869 1.112599 12 1 0 1.260871 -1.299869 -1.112599 13 1 0 -0.343973 -2.147041 -1.327920 14 1 0 -1.487004 -0.000126 -1.614251 15 1 0 -0.343823 2.147116 -1.327395 16 1 0 1.260903 1.299709 -1.112221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428311 3.5702640 2.2818138 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1850311553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092735 A.U. after 13 cycles Convg = 0.3332D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000024059 0.000029786 0.000005601 2 6 -0.000029420 0.000063949 -0.000126426 3 6 0.000005045 -0.000055420 0.000158037 4 6 0.000005045 -0.000055420 -0.000158037 5 6 -0.000029420 0.000063949 0.000126426 6 6 0.000024059 0.000029786 -0.000005601 7 1 0.000007013 -0.000022351 0.000034177 8 1 -0.000001128 -0.000004613 0.000004942 9 1 -0.000010928 -0.000014234 0.000039660 10 1 -0.000000174 -0.000001324 -0.000001443 11 1 0.000005532 0.000004207 -0.000003661 12 1 0.000005532 0.000004207 0.000003661 13 1 -0.000000174 -0.000001324 0.000001443 14 1 -0.000010928 -0.000014234 -0.000039660 15 1 -0.000001128 -0.000004613 -0.000004942 16 1 0.000007013 -0.000022351 -0.000034177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158037 RMS 0.000047536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099851 RMS 0.000020620 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.03584 -0.00142 0.00664 0.01520 0.02456 Eigenvalues --- 0.02541 0.02652 0.03947 0.04350 0.05471 Eigenvalues --- 0.06480 0.06555 0.06688 0.06889 0.07070 Eigenvalues --- 0.07335 0.07928 0.08287 0.08360 0.08509 Eigenvalues --- 0.08894 0.09588 0.10367 0.15004 0.15014 Eigenvalues --- 0.15968 0.19355 0.21475 0.36417 0.36437 Eigenvalues --- 0.36693 0.36698 0.36701 0.36723 0.36736 Eigenvalues --- 0.36736 0.36737 0.36930 0.43916 0.44800 Eigenvalues --- 0.46530 0.497681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D21 1 0.62483 -0.51589 -0.16294 0.16294 -0.13994 D34 A17 A14 D20 D36 1 0.13994 -0.11829 -0.11829 0.11370 -0.11370 RFO step: Lambda0=1.917457963D-07 Lambda=-1.42639359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01957990 RMS(Int)= 0.00047940 Iteration 2 RMS(Cart)= 0.00043645 RMS(Int)= 0.00031837 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031837 ClnCor: largest displacement from symmetrization is 9.57D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 -0.00003 0.00000 -0.01324 -0.01324 2.62006 R2 4.16486 0.00001 0.00000 0.16277 0.16277 4.32763 R3 2.05390 -0.00001 0.00000 -0.00272 -0.00272 2.05118 R4 2.05411 0.00001 0.00000 -0.00120 -0.00120 2.05291 R5 2.63291 -0.00006 0.00000 -0.00415 -0.00415 2.62876 R6 2.06191 0.00000 0.00000 -0.00022 -0.00022 2.06169 R7 4.16746 0.00010 0.00000 0.11075 0.11075 4.27822 R8 2.05412 0.00000 0.00000 -0.00124 -0.00124 2.05288 R9 2.05386 0.00000 0.00000 -0.00147 -0.00147 2.05239 R10 2.63291 -0.00006 0.00000 -0.00415 -0.00415 2.62876 R11 2.05386 0.00000 0.00000 -0.00147 -0.00147 2.05239 R12 2.05412 0.00000 0.00000 -0.00124 -0.00124 2.05288 R13 2.63330 -0.00003 0.00000 -0.01324 -0.01324 2.62006 R14 2.06191 0.00000 0.00000 -0.00022 -0.00022 2.06169 R15 2.05411 0.00001 0.00000 -0.00120 -0.00120 2.05291 R16 2.05390 -0.00001 0.00000 -0.00272 -0.00272 2.05118 A1 1.80726 -0.00001 0.00000 -0.02796 -0.02773 1.77953 A2 2.07530 0.00000 0.00000 0.01399 0.01308 2.08838 A3 2.08942 0.00000 0.00000 0.00889 0.00806 2.09748 A4 1.58023 0.00002 0.00000 -0.02264 -0.02244 1.55778 A5 1.77969 0.00001 0.00000 -0.01408 -0.01412 1.76557 A6 1.99694 -0.00001 0.00000 0.01096 0.01027 2.00721 A7 2.13328 0.00005 0.00000 0.01842 0.01782 2.15110 A8 2.04472 -0.00004 0.00000 -0.00039 -0.00118 2.04354 A9 2.04448 -0.00001 0.00000 0.00398 0.00326 2.04774 A10 1.80678 -0.00003 0.00000 -0.01863 -0.01835 1.78844 A11 2.08952 0.00000 0.00000 0.00673 0.00635 2.09587 A12 2.07564 0.00001 0.00000 0.00846 0.00796 2.08360 A13 1.77954 0.00001 0.00000 -0.00756 -0.00760 1.77194 A14 1.57994 0.00000 0.00000 -0.01953 -0.01956 1.56038 A15 1.99698 0.00000 0.00000 0.00853 0.00821 2.00518 A16 1.80678 -0.00003 0.00000 -0.01863 -0.01835 1.78844 A17 1.57994 0.00000 0.00000 -0.01953 -0.01956 1.56038 A18 1.77954 0.00001 0.00000 -0.00756 -0.00760 1.77194 A19 2.07564 0.00001 0.00000 0.00846 0.00796 2.08360 A20 2.08952 0.00000 0.00000 0.00673 0.00635 2.09587 A21 1.99698 0.00000 0.00000 0.00853 0.00821 2.00518 A22 2.13328 0.00005 0.00000 0.01842 0.01782 2.15110 A23 2.04448 -0.00001 0.00000 0.00398 0.00326 2.04774 A24 2.04472 -0.00004 0.00000 -0.00039 -0.00118 2.04354 A25 1.80726 -0.00001 0.00000 -0.02796 -0.02773 1.77953 A26 1.77969 0.00001 0.00000 -0.01408 -0.01412 1.76557 A27 1.58023 0.00002 0.00000 -0.02264 -0.02244 1.55778 A28 2.08942 0.00000 0.00000 0.00889 0.00806 2.09748 A29 2.07530 0.00000 0.00000 0.01399 0.01308 2.08838 A30 1.99694 -0.00001 0.00000 0.01096 0.01027 2.00721 D1 1.11941 0.00001 0.00000 0.03677 0.03682 1.15623 D2 -1.64416 -0.00001 0.00000 -0.02963 -0.02962 -1.67377 D3 -0.59602 -0.00001 0.00000 0.07571 0.07597 -0.52005 D4 2.92360 -0.00003 0.00000 0.00930 0.00953 2.93313 D5 3.08341 0.00001 0.00000 0.00347 0.00334 3.08675 D6 0.31984 -0.00001 0.00000 -0.06294 -0.06309 0.25675 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.18009 -0.00001 0.00000 -0.00825 -0.00824 2.17185 D9 -2.09382 -0.00001 0.00000 -0.00393 -0.00410 -2.09792 D10 2.09382 0.00001 0.00000 0.00393 0.00410 2.09792 D11 -2.00928 0.00000 0.00000 -0.00432 -0.00414 -2.01342 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.18009 0.00001 0.00000 0.00825 0.00824 -2.17185 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00928 0.00000 0.00000 0.00432 0.00414 2.01342 D16 -1.11918 -0.00001 0.00000 -0.04140 -0.04146 -1.16064 D17 -3.08269 0.00000 0.00000 -0.02190 -0.02194 -3.10462 D18 0.59574 -0.00001 0.00000 -0.07292 -0.07308 0.52266 D19 1.64444 0.00001 0.00000 0.02410 0.02423 1.66867 D20 -0.31907 0.00001 0.00000 0.04360 0.04375 -0.27532 D21 -2.92382 0.00000 0.00000 -0.00741 -0.00739 -2.93122 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00049 0.00060 2.09462 D24 -2.17993 0.00000 0.00000 0.00378 0.00379 -2.17614 D25 2.17993 0.00000 0.00000 -0.00378 -0.00379 2.17614 D26 -2.00923 0.00000 0.00000 -0.00329 -0.00319 -2.01242 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00049 -0.00060 -2.09462 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00923 0.00000 0.00000 0.00329 0.00319 2.01242 D31 1.11918 0.00001 0.00000 0.04140 0.04146 1.16064 D32 -1.64444 -0.00001 0.00000 -0.02410 -0.02423 -1.66867 D33 -0.59574 0.00001 0.00000 0.07291 0.07308 -0.52266 D34 2.92382 0.00000 0.00000 0.00741 0.00739 2.93122 D35 3.08269 0.00000 0.00000 0.02190 0.02194 3.10462 D36 0.31907 -0.00001 0.00000 -0.04360 -0.04375 0.27532 D37 -1.11941 -0.00001 0.00000 -0.03677 -0.03682 -1.15623 D38 -3.08341 -0.00001 0.00000 -0.00347 -0.00334 -3.08675 D39 0.59602 0.00001 0.00000 -0.07571 -0.07597 0.52005 D40 1.64416 0.00001 0.00000 0.02963 0.02962 1.67377 D41 -0.31984 0.00001 0.00000 0.06294 0.06309 -0.25675 D42 -2.92360 0.00003 0.00000 -0.00930 -0.00953 -2.93313 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.081385 0.001800 NO RMS Displacement 0.019754 0.001200 NO Predicted change in Energy=-8.357601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690139 -1.024660 1.145041 2 6 0 0.371105 -0.179954 1.432342 3 6 0 0.367744 1.178306 1.131967 4 6 0 0.367744 1.178306 -1.131967 5 6 0 0.371105 -0.179954 -1.432342 6 6 0 -0.690139 -1.024660 -1.145041 7 1 0 -1.701482 -0.630761 1.130917 8 1 0 -0.614301 -2.087769 1.355298 9 1 0 1.336869 -0.646144 1.632963 10 1 0 1.241534 1.786181 1.349003 11 1 0 -0.573994 1.719201 1.120653 12 1 0 -0.573994 1.719201 -1.120653 13 1 0 1.241534 1.786181 -1.349003 14 1 0 1.336869 -0.646144 -1.632963 15 1 0 -0.614301 -2.087769 -1.355298 16 1 0 -1.701482 -0.630761 -1.130917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386473 0.000000 3 C 2.443838 1.391081 0.000000 4 C 3.340200 2.901821 2.263934 0.000000 5 C 2.912502 2.864684 2.901821 1.391081 0.000000 6 C 2.290081 2.912502 3.340200 2.443838 1.386473 7 H 1.085436 2.142359 2.748531 3.560206 3.327032 8 H 1.086352 2.148655 3.417826 4.221155 3.518767 9 H 2.118986 1.091000 2.125751 3.451472 3.247480 10 H 3.416692 2.151808 1.086336 2.699673 3.515567 11 H 2.746426 2.144097 1.086078 2.500747 3.319305 12 H 3.560285 3.319305 2.500747 1.086078 2.144097 13 H 4.225215 3.515567 2.699673 1.086336 2.151808 14 H 3.459673 3.247480 3.451472 2.125751 1.091000 15 H 2.718022 3.518767 4.221155 3.417826 2.148655 16 H 2.521498 3.327032 3.560206 2.748531 2.142359 6 7 8 9 10 6 C 0.000000 7 H 2.521498 0.000000 8 H 2.718022 1.831716 0.000000 9 H 3.459673 3.079589 2.441812 0.000000 10 H 4.225215 3.814514 4.295539 2.450699 0.000000 11 H 3.560285 2.606465 3.814408 3.083620 1.831057 12 H 2.746426 3.444288 4.541473 4.102274 3.065914 13 H 3.416692 4.544552 5.075909 3.849339 2.698006 14 H 2.118986 4.107414 3.849032 3.265926 3.849339 15 H 1.086352 3.079951 2.710596 3.849032 5.075909 16 H 1.085436 2.261834 3.079951 4.107414 4.544552 11 12 13 14 15 11 H 0.000000 12 H 2.241306 0.000000 13 H 3.065914 1.831057 0.000000 14 H 4.102274 3.083620 2.450699 0.000000 15 H 4.541473 3.814408 4.295539 2.441812 0.000000 16 H 3.444288 2.606465 3.814514 3.079589 1.831716 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691840 -1.022205 1.145041 2 6 0 0.371492 -0.180129 1.432342 3 6 0 0.371492 1.178135 1.131967 4 6 0 0.371492 1.178135 -1.131967 5 6 0 0.371492 -0.180129 -1.432342 6 6 0 -0.691840 -1.022205 -1.145041 7 1 0 -1.702205 -0.625805 1.130917 8 1 0 -0.618633 -2.085500 1.355298 9 1 0 1.336099 -0.648707 1.632963 10 1 0 1.246783 1.783846 1.349003 11 1 0 -0.568904 1.721360 1.120653 12 1 0 -0.568904 1.721360 -1.120653 13 1 0 1.246783 1.783846 -1.349003 14 1 0 1.336099 -0.648707 -1.632963 15 1 0 -0.618633 -2.085500 -1.355298 16 1 0 -1.702205 -0.625805 -1.130917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4307725 3.4552342 2.2320298 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8847332823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542721904 A.U. after 15 cycles Convg = 0.4121D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000617033 -0.000919054 -0.001672601 2 6 0.001095221 -0.000707824 0.003425185 3 6 0.000044342 0.000937584 -0.004258151 4 6 0.000044342 0.000937584 0.004258151 5 6 0.001095221 -0.000707824 -0.003425185 6 6 -0.000617033 -0.000919054 0.001672601 7 1 -0.000576099 0.000284474 -0.000352150 8 1 -0.000099219 0.000034297 0.000246578 9 1 0.000351879 0.000245967 -0.000855056 10 1 0.000000726 0.000024852 0.000172814 11 1 -0.000199818 0.000099705 0.000529841 12 1 -0.000199818 0.000099705 -0.000529841 13 1 0.000000726 0.000024852 -0.000172814 14 1 0.000351879 0.000245967 0.000855056 15 1 -0.000099219 0.000034297 -0.000246578 16 1 -0.000576099 0.000284474 0.000352150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258151 RMS 0.001264144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002197066 RMS 0.000491992 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 13 Eigenvalues --- -0.03592 0.00657 0.00815 0.01554 0.02416 Eigenvalues --- 0.02499 0.02659 0.03957 0.04220 0.05445 Eigenvalues --- 0.06503 0.06610 0.06649 0.06795 0.07105 Eigenvalues --- 0.07397 0.07926 0.08215 0.08324 0.08495 Eigenvalues --- 0.08915 0.09437 0.10247 0.15308 0.15353 Eigenvalues --- 0.15585 0.19220 0.21551 0.36413 0.36437 Eigenvalues --- 0.36693 0.36698 0.36701 0.36722 0.36736 Eigenvalues --- 0.36736 0.36737 0.36904 0.44007 0.44854 Eigenvalues --- 0.46577 0.497921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D18 1 0.58230 -0.56628 0.13586 -0.13586 0.13516 D33 A17 A14 A10 A16 1 -0.13516 0.10835 0.10835 0.10482 0.10482 RFO step: Lambda0=4.752741452D-05 Lambda=-6.86730093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779548 RMS(Int)= 0.00041758 Iteration 2 RMS(Cart)= 0.00032517 RMS(Int)= 0.00025404 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025404 ClnCor: largest displacement from symmetrization is 7.11D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62006 0.00161 0.00000 0.01233 0.01233 2.63239 R2 4.32763 -0.00057 0.00000 -0.14693 -0.14693 4.18069 R3 2.05118 0.00065 0.00000 0.00256 0.00256 2.05374 R4 2.05291 0.00001 0.00000 0.00107 0.00107 2.05398 R5 2.62876 0.00133 0.00000 0.00363 0.00363 2.63240 R6 2.06169 0.00005 0.00000 0.00020 0.00020 2.06189 R7 4.27822 -0.00220 0.00000 -0.09791 -0.09791 4.18030 R8 2.05288 0.00005 0.00000 0.00110 0.00110 2.05398 R9 2.05239 0.00022 0.00000 0.00135 0.00135 2.05374 R10 2.62876 0.00133 0.00000 0.00363 0.00363 2.63240 R11 2.05239 0.00022 0.00000 0.00135 0.00135 2.05374 R12 2.05288 0.00005 0.00000 0.00110 0.00110 2.05398 R13 2.62006 0.00161 0.00000 0.01233 0.01233 2.63239 R14 2.06169 0.00005 0.00000 0.00020 0.00020 2.06189 R15 2.05291 0.00001 0.00000 0.00107 0.00107 2.05398 R16 2.05118 0.00065 0.00000 0.00256 0.00256 2.05374 A1 1.77953 0.00017 0.00000 0.02483 0.02500 1.80453 A2 2.08838 0.00001 0.00000 -0.01110 -0.01182 2.07656 A3 2.09748 -0.00003 0.00000 -0.00660 -0.00726 2.09022 A4 1.55778 -0.00028 0.00000 0.01991 0.02006 1.57784 A5 1.76557 0.00009 0.00000 0.01300 0.01294 1.77851 A6 2.00721 0.00002 0.00000 -0.00851 -0.00907 1.99815 A7 2.15110 -0.00096 0.00000 -0.01578 -0.01624 2.13486 A8 2.04354 0.00074 0.00000 0.00205 0.00141 2.04496 A9 2.04774 0.00006 0.00000 -0.00221 -0.00277 2.04497 A10 1.78844 0.00051 0.00000 0.01594 0.01617 1.80461 A11 2.09587 -0.00012 0.00000 -0.00533 -0.00562 2.09025 A12 2.08360 -0.00015 0.00000 -0.00665 -0.00703 2.07656 A13 1.77194 -0.00015 0.00000 0.00667 0.00662 1.77856 A14 1.56038 0.00018 0.00000 0.01739 0.01736 1.57774 A15 2.00518 0.00001 0.00000 -0.00683 -0.00709 1.99809 A16 1.78844 0.00051 0.00000 0.01594 0.01617 1.80461 A17 1.56038 0.00018 0.00000 0.01739 0.01736 1.57774 A18 1.77194 -0.00015 0.00000 0.00667 0.00662 1.77856 A19 2.08360 -0.00015 0.00000 -0.00665 -0.00703 2.07656 A20 2.09587 -0.00012 0.00000 -0.00533 -0.00562 2.09025 A21 2.00518 0.00001 0.00000 -0.00683 -0.00709 1.99809 A22 2.15110 -0.00096 0.00000 -0.01578 -0.01624 2.13486 A23 2.04774 0.00006 0.00000 -0.00221 -0.00277 2.04497 A24 2.04354 0.00074 0.00000 0.00205 0.00141 2.04496 A25 1.77953 0.00017 0.00000 0.02483 0.02500 1.80453 A26 1.76557 0.00009 0.00000 0.01300 0.01294 1.77851 A27 1.55778 -0.00028 0.00000 0.01991 0.02006 1.57784 A28 2.09748 -0.00003 0.00000 -0.00660 -0.00726 2.09022 A29 2.08838 0.00001 0.00000 -0.01110 -0.01182 2.07656 A30 2.00721 0.00002 0.00000 -0.00851 -0.00907 1.99815 D1 1.15623 -0.00030 0.00000 -0.03267 -0.03263 1.12360 D2 -1.67377 0.00024 0.00000 0.02675 0.02676 -1.64702 D3 -0.52005 -0.00009 0.00000 -0.06796 -0.06774 -0.58779 D4 2.93313 0.00046 0.00000 -0.00855 -0.00835 2.92478 D5 3.08675 -0.00008 0.00000 -0.00209 -0.00220 3.08456 D6 0.25675 0.00047 0.00000 0.05733 0.05719 0.31394 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17185 0.00007 0.00000 0.00744 0.00745 2.17931 D9 -2.09792 0.00004 0.00000 0.00400 0.00386 -2.09405 D10 2.09792 -0.00004 0.00000 -0.00400 -0.00386 2.09405 D11 -2.01342 0.00003 0.00000 0.00344 0.00359 -2.00982 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17185 -0.00007 0.00000 -0.00744 -0.00745 -2.17931 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01342 -0.00003 0.00000 -0.00344 -0.00359 2.00982 D16 -1.16064 0.00013 0.00000 0.03706 0.03700 -1.12364 D17 -3.10462 0.00001 0.00000 0.01994 0.01990 -3.08472 D18 0.52266 0.00061 0.00000 0.06515 0.06501 0.58767 D19 1.66867 -0.00030 0.00000 -0.02180 -0.02169 1.64698 D20 -0.27532 -0.00043 0.00000 -0.03892 -0.03879 -0.31411 D21 -2.93122 0.00017 0.00000 0.00630 0.00632 -2.92490 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09462 -0.00005 0.00000 -0.00067 -0.00058 2.09404 D24 -2.17614 -0.00001 0.00000 -0.00327 -0.00325 -2.17939 D25 2.17614 0.00001 0.00000 0.00327 0.00325 2.17939 D26 -2.01242 -0.00004 0.00000 0.00260 0.00267 -2.00975 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09462 0.00005 0.00000 0.00067 0.00058 -2.09404 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01242 0.00004 0.00000 -0.00260 -0.00267 2.00975 D31 1.16064 -0.00013 0.00000 -0.03706 -0.03700 1.12364 D32 -1.66867 0.00030 0.00000 0.02180 0.02169 -1.64698 D33 -0.52266 -0.00061 0.00000 -0.06515 -0.06501 -0.58767 D34 2.93122 -0.00017 0.00000 -0.00630 -0.00632 2.92490 D35 3.10462 -0.00001 0.00000 -0.01994 -0.01990 3.08472 D36 0.27532 0.00043 0.00000 0.03892 0.03879 0.31411 D37 -1.15623 0.00030 0.00000 0.03267 0.03263 -1.12360 D38 -3.08675 0.00008 0.00000 0.00209 0.00220 -3.08456 D39 0.52005 0.00009 0.00000 0.06796 0.06774 0.58779 D40 1.67377 -0.00024 0.00000 -0.02675 -0.02676 1.64702 D41 -0.25675 -0.00047 0.00000 -0.05733 -0.05719 -0.31394 D42 -2.93313 -0.00046 0.00000 0.00855 0.00835 -2.92478 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.073466 0.001800 NO RMS Displacement 0.017748 0.001200 NO Predicted change in Energy=-3.443920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687842 -1.024840 1.106164 2 6 0 0.371380 -0.179618 1.428800 3 6 0 0.367779 1.175479 1.106060 4 6 0 0.367779 1.175479 -1.106060 5 6 0 0.371380 -0.179618 -1.428800 6 6 0 -0.687842 -1.024840 -1.106164 7 1 0 -1.699468 -0.627759 1.113821 8 1 0 -0.618772 -2.086151 1.330314 9 1 0 1.340529 -0.644576 1.616095 10 1 0 1.238748 1.785840 1.330261 11 1 0 -0.575017 1.716025 1.113602 12 1 0 -0.575017 1.716025 -1.113602 13 1 0 1.238748 1.785840 -1.330261 14 1 0 1.340529 -0.644576 -1.616095 15 1 0 -0.618772 -2.086151 -1.330314 16 1 0 -1.699468 -0.627759 -1.113821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392999 0.000000 3 C 2.440439 1.393004 0.000000 4 C 3.293885 2.874338 2.212121 0.000000 5 C 2.874438 2.857600 2.874338 1.393004 0.000000 6 C 2.212328 2.874438 3.293885 2.440439 1.392999 7 H 1.086793 2.142068 2.743217 3.528889 3.309708 8 H 1.086920 2.150574 3.414938 4.188966 3.496853 9 H 2.125776 1.091108 2.125789 3.415988 3.229059 10 H 3.414951 2.150595 1.086919 2.658343 3.496822 11 H 2.743197 2.142074 1.086790 2.471428 3.309522 12 H 3.528800 3.309522 2.471428 1.086790 2.142074 13 H 4.189014 3.496822 2.658343 1.086919 2.150595 14 H 3.416078 3.229059 3.415988 2.125789 1.091108 15 H 2.658492 3.496853 4.188966 3.414938 2.150574 16 H 2.471719 3.309708 3.528889 2.743217 2.142068 6 7 8 9 10 6 C 0.000000 7 H 2.471719 0.000000 8 H 2.658492 1.828027 0.000000 9 H 3.416078 3.081258 2.449218 0.000000 10 H 4.189014 3.808598 4.294496 2.449282 0.000000 11 H 3.528800 2.599561 3.808598 3.081275 1.827993 12 H 2.743197 3.423321 4.520087 4.085707 3.044189 13 H 3.414951 4.520189 5.051866 3.820771 2.660522 14 H 2.125776 4.085867 3.820776 3.232190 3.820771 15 H 1.086920 3.044439 2.660629 3.820776 5.051866 16 H 1.086793 2.227642 3.044439 4.085867 4.520189 11 12 13 14 15 11 H 0.000000 12 H 2.227203 0.000000 13 H 3.044189 1.827993 0.000000 14 H 4.085707 3.081275 2.449282 0.000000 15 H 4.520087 3.808598 4.294496 2.449218 0.000000 16 H 3.423321 2.599561 3.808598 3.081258 1.828027 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177201 -1.220223 1.106164 2 6 0 0.412198 0.000007 1.428800 3 6 0 -0.177201 1.220215 1.106060 4 6 0 -0.177201 1.220215 -1.106060 5 6 0 0.412198 0.000007 -1.428800 6 6 0 -0.177201 -1.220223 -1.106164 7 1 0 -1.261050 -1.299795 1.113821 8 1 0 0.344148 -2.147233 1.330314 9 1 0 1.487111 0.000006 1.616095 10 1 0 0.344058 2.147263 1.330261 11 1 0 -1.261049 1.299766 1.113602 12 1 0 -1.261049 1.299766 -1.113602 13 1 0 0.344058 2.147263 -1.330261 14 1 0 1.487111 0.000006 -1.616095 15 1 0 0.344148 -2.147233 -1.330314 16 1 0 -1.261050 -1.299795 -1.113821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412758 3.5578518 2.2766083 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0403285112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543090883 A.U. after 14 cycles Convg = 0.9092D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000073962 0.000020199 -0.000212091 2 6 -0.000084922 0.000026529 0.000191513 3 6 0.000029597 -0.000052649 -0.000228101 4 6 0.000029597 -0.000052649 0.000228101 5 6 -0.000084922 0.000026529 -0.000191513 6 6 0.000073962 0.000020199 0.000212091 7 1 -0.000003938 -0.000015649 0.000028099 8 1 -0.000017832 -0.000000950 0.000016399 9 1 0.000002994 0.000000023 -0.000047855 10 1 -0.000006653 0.000011529 0.000016100 11 1 0.000006793 0.000010969 0.000041157 12 1 0.000006793 0.000010969 -0.000041157 13 1 -0.000006653 0.000011529 -0.000016100 14 1 0.000002994 0.000000023 0.000047855 15 1 -0.000017832 -0.000000950 -0.000016399 16 1 -0.000003938 -0.000015649 -0.000028099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228101 RMS 0.000080975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097879 RMS 0.000021229 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Eigenvalues --- -0.03636 0.00664 0.00818 0.01523 0.02451 Eigenvalues --- 0.02511 0.02646 0.03939 0.04337 0.05470 Eigenvalues --- 0.06488 0.06532 0.06682 0.06871 0.06992 Eigenvalues --- 0.07339 0.07926 0.08273 0.08355 0.08491 Eigenvalues --- 0.08894 0.09569 0.10334 0.15037 0.15056 Eigenvalues --- 0.15928 0.19339 0.21519 0.36417 0.36437 Eigenvalues --- 0.36698 0.36701 0.36701 0.36734 0.36736 Eigenvalues --- 0.36737 0.36737 0.36939 0.43926 0.44811 Eigenvalues --- 0.46533 0.501071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D18 1 0.57698 -0.57335 -0.12979 0.12979 -0.12815 D33 A17 A14 A16 A10 1 0.12815 -0.10477 -0.10477 -0.10458 -0.10458 RFO step: Lambda0=4.094221448D-09 Lambda=-4.42119360D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143947 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 ClnCor: largest displacement from symmetrization is 8.61D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 -0.00003 0.00000 0.00042 0.00042 2.63281 R2 4.18069 -0.00010 0.00000 -0.01096 -0.01096 4.16974 R3 2.05374 0.00000 0.00000 0.00007 0.00007 2.05382 R4 2.05398 0.00000 0.00000 0.00010 0.00010 2.05408 R5 2.63240 -0.00001 0.00000 0.00036 0.00036 2.63276 R6 2.06189 -0.00001 0.00000 0.00000 0.00000 2.06190 R7 4.18030 -0.00010 0.00000 -0.00992 -0.00992 4.17038 R8 2.05398 0.00000 0.00000 0.00011 0.00011 2.05409 R9 2.05374 0.00000 0.00000 0.00009 0.00009 2.05382 R10 2.63240 -0.00001 0.00000 0.00036 0.00036 2.63276 R11 2.05374 0.00000 0.00000 0.00009 0.00009 2.05382 R12 2.05398 0.00000 0.00000 0.00011 0.00011 2.05409 R13 2.63239 -0.00003 0.00000 0.00042 0.00042 2.63281 R14 2.06189 -0.00001 0.00000 0.00000 0.00000 2.06190 R15 2.05398 0.00000 0.00000 0.00010 0.00010 2.05408 R16 2.05374 0.00000 0.00000 0.00007 0.00007 2.05382 A1 1.80453 0.00001 0.00000 0.00189 0.00189 1.80642 A2 2.07656 0.00000 0.00000 -0.00085 -0.00085 2.07571 A3 2.09022 0.00000 0.00000 -0.00058 -0.00058 2.08964 A4 1.57784 0.00001 0.00000 0.00179 0.00179 1.57963 A5 1.77851 0.00001 0.00000 0.00093 0.00093 1.77944 A6 1.99815 -0.00001 0.00000 -0.00095 -0.00096 1.99719 A7 2.13486 0.00000 0.00000 -0.00102 -0.00103 2.13383 A8 2.04496 -0.00001 0.00000 -0.00030 -0.00031 2.04465 A9 2.04497 -0.00001 0.00000 -0.00030 -0.00031 2.04467 A10 1.80461 0.00001 0.00000 0.00169 0.00170 1.80630 A11 2.09025 0.00000 0.00000 -0.00058 -0.00058 2.08967 A12 2.07656 -0.00001 0.00000 -0.00073 -0.00073 2.07583 A13 1.77856 0.00001 0.00000 0.00074 0.00074 1.77930 A14 1.57774 0.00002 0.00000 0.00181 0.00182 1.57955 A15 1.99809 -0.00001 0.00000 -0.00088 -0.00088 1.99721 A16 1.80461 0.00001 0.00000 0.00169 0.00170 1.80630 A17 1.57774 0.00002 0.00000 0.00181 0.00182 1.57955 A18 1.77856 0.00001 0.00000 0.00074 0.00074 1.77930 A19 2.07656 -0.00001 0.00000 -0.00073 -0.00073 2.07583 A20 2.09025 0.00000 0.00000 -0.00058 -0.00058 2.08967 A21 1.99809 -0.00001 0.00000 -0.00088 -0.00088 1.99721 A22 2.13486 0.00000 0.00000 -0.00102 -0.00103 2.13383 A23 2.04497 -0.00001 0.00000 -0.00030 -0.00031 2.04467 A24 2.04496 -0.00001 0.00000 -0.00030 -0.00031 2.04465 A25 1.80453 0.00001 0.00000 0.00189 0.00189 1.80642 A26 1.77851 0.00001 0.00000 0.00093 0.00093 1.77944 A27 1.57784 0.00001 0.00000 0.00179 0.00179 1.57963 A28 2.09022 0.00000 0.00000 -0.00058 -0.00058 2.08964 A29 2.07656 0.00000 0.00000 -0.00085 -0.00085 2.07571 A30 1.99815 -0.00001 0.00000 -0.00095 -0.00096 1.99719 D1 1.12360 -0.00002 0.00000 -0.00319 -0.00319 1.12041 D2 -1.64702 0.00002 0.00000 0.00184 0.00184 -1.64518 D3 -0.58779 -0.00004 0.00000 -0.00616 -0.00616 -0.59395 D4 2.92478 0.00000 0.00000 -0.00113 -0.00113 2.92364 D5 3.08456 -0.00001 0.00000 -0.00096 -0.00096 3.08360 D6 0.31394 0.00003 0.00000 0.00407 0.00407 0.31801 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17931 0.00001 0.00000 0.00056 0.00056 2.17987 D9 -2.09405 0.00000 0.00000 0.00010 0.00010 -2.09395 D10 2.09405 0.00000 0.00000 -0.00010 -0.00010 2.09395 D11 -2.00982 0.00001 0.00000 0.00046 0.00046 -2.00937 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17931 -0.00001 0.00000 -0.00056 -0.00056 -2.17987 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00982 -0.00001 0.00000 -0.00046 -0.00046 2.00937 D16 -1.12364 0.00003 0.00000 0.00328 0.00328 -1.12035 D17 -3.08472 0.00001 0.00000 0.00143 0.00143 -3.08330 D18 0.58767 0.00005 0.00000 0.00621 0.00621 0.59388 D19 1.64698 -0.00002 0.00000 -0.00174 -0.00174 1.64523 D20 -0.31411 -0.00003 0.00000 -0.00360 -0.00360 -0.31771 D21 -2.92490 0.00001 0.00000 0.00119 0.00118 -2.92371 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 D24 -2.17939 -0.00001 0.00000 -0.00040 -0.00040 -2.17979 D25 2.17939 0.00001 0.00000 0.00040 0.00040 2.17979 D26 -2.00975 0.00001 0.00000 0.00040 0.00040 -2.00935 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09404 0.00000 0.00000 0.00000 0.00000 -2.09404 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00975 -0.00001 0.00000 -0.00040 -0.00040 2.00935 D31 1.12364 -0.00003 0.00000 -0.00328 -0.00328 1.12035 D32 -1.64698 0.00002 0.00000 0.00174 0.00174 -1.64523 D33 -0.58767 -0.00005 0.00000 -0.00621 -0.00621 -0.59388 D34 2.92490 -0.00001 0.00000 -0.00119 -0.00118 2.92371 D35 3.08472 -0.00001 0.00000 -0.00143 -0.00143 3.08330 D36 0.31411 0.00003 0.00000 0.00360 0.00360 0.31771 D37 -1.12360 0.00002 0.00000 0.00319 0.00319 -1.12041 D38 -3.08456 0.00001 0.00000 0.00096 0.00096 -3.08360 D39 0.58779 0.00004 0.00000 0.00616 0.00616 0.59395 D40 1.64702 -0.00002 0.00000 -0.00184 -0.00184 1.64518 D41 -0.31394 -0.00003 0.00000 -0.00407 -0.00407 -0.31801 D42 -2.92478 0.00000 0.00000 0.00113 0.00113 -2.92364 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005480 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-2.208253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687587 -1.024790 1.103265 2 6 0 0.371052 -0.179468 1.428516 3 6 0 0.367829 1.175266 1.103435 4 6 0 0.367829 1.175266 -1.103435 5 6 0 0.371052 -0.179468 -1.428516 6 6 0 -0.687587 -1.024790 -1.103265 7 1 0 -1.699323 -0.627925 1.112864 8 1 0 -0.618777 -2.085962 1.328411 9 1 0 1.340351 -0.644480 1.614907 10 1 0 1.238635 1.785669 1.328437 11 1 0 -0.574843 1.716090 1.112949 12 1 0 -0.574843 1.716090 -1.112949 13 1 0 1.238635 1.785669 -1.328437 14 1 0 1.340351 -0.644480 -1.614907 15 1 0 -0.618777 -2.085962 -1.328411 16 1 0 -1.699323 -0.627925 -1.112864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393224 0.000000 3 C 2.440113 1.393196 0.000000 4 C 3.289935 2.871601 2.206870 0.000000 5 C 2.871445 2.857033 2.871601 1.393196 0.000000 6 C 2.206529 2.871445 3.289935 2.440113 1.393224 7 H 1.086832 2.141776 2.743120 3.526557 3.308502 8 H 1.086974 2.150465 3.414618 4.186033 3.495015 9 H 2.125781 1.091109 2.125766 3.412720 3.227724 10 H 3.414632 2.150461 1.086978 2.654222 3.495033 11 H 2.743215 2.141831 1.086835 2.468497 3.308611 12 H 3.526576 3.308611 2.468497 1.086835 2.141831 13 H 4.185950 3.495033 2.654222 1.086978 2.150461 14 H 3.412568 3.227724 3.412720 2.125766 1.091109 15 H 2.654028 3.495015 4.186033 3.414618 2.150465 16 H 2.468267 3.308502 3.526557 2.743120 2.141776 6 7 8 9 10 6 C 0.000000 7 H 2.468267 0.000000 8 H 2.654028 1.827543 0.000000 9 H 3.412568 3.080899 2.449108 0.000000 10 H 4.185950 3.808347 4.294125 2.449089 0.000000 11 H 3.526576 2.599781 3.808406 3.080945 1.827561 12 H 2.743215 3.422442 4.518603 4.084294 3.042024 13 H 3.414632 4.518516 5.049588 3.818277 2.656873 14 H 2.125781 4.084193 3.818268 3.229814 3.818277 15 H 1.086974 3.041920 2.656821 3.818268 5.049588 16 H 1.086832 2.225729 3.041920 4.084193 4.518516 11 12 13 14 15 11 H 0.000000 12 H 2.225898 0.000000 13 H 3.042024 1.827561 0.000000 14 H 4.084294 3.080945 2.449089 0.000000 15 H 4.518603 3.808406 4.294125 2.449108 0.000000 16 H 3.422442 2.599781 3.808347 3.080899 1.827543 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689750 -1.021823 1.103265 2 6 0 0.370896 -0.179022 1.428516 3 6 0 0.370896 1.175716 1.103435 4 6 0 0.370896 1.175716 -1.103435 5 6 0 0.370896 -0.179022 -1.428516 6 6 0 -0.689750 -1.021823 -1.103265 7 1 0 -1.700540 -0.622553 1.112864 8 1 0 -0.623465 -2.083156 1.328411 9 1 0 1.339086 -0.646339 1.614907 10 1 0 1.243152 1.784045 1.328437 11 1 0 -0.570487 1.718781 1.112949 12 1 0 -0.570487 1.718781 -1.112949 13 1 0 1.243152 1.784045 -1.328437 14 1 0 1.339086 -0.646339 -1.614907 15 1 0 -0.623465 -2.083156 -1.328411 16 1 0 -1.700540 -0.622553 -1.112864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426135 3.5669040 2.2803938 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1488460522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543078771 A.U. after 11 cycles Convg = 0.5508D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000033413 -0.000027244 -0.000030143 2 6 0.000050200 -0.000035670 0.000122481 3 6 -0.000002619 0.000032996 -0.000137459 4 6 -0.000002619 0.000032996 0.000137459 5 6 0.000050200 -0.000035670 -0.000122481 6 6 -0.000033413 -0.000027244 0.000030143 7 1 -0.000014126 -0.000001577 -0.000028230 8 1 -0.000002536 -0.000004141 -0.000004932 9 1 0.000016053 0.000013579 -0.000035481 10 1 -0.000007477 0.000009257 0.000004619 11 1 -0.000006081 0.000012800 0.000016081 12 1 -0.000006081 0.000012800 -0.000016081 13 1 -0.000007477 0.000009257 -0.000004619 14 1 0.000016053 0.000013579 0.000035481 15 1 -0.000002536 -0.000004141 0.000004932 16 1 -0.000014126 -0.000001577 0.000028230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137459 RMS 0.000043264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069328 RMS 0.000019340 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Eigenvalues --- -0.02583 0.00499 0.00664 0.01521 0.01894 Eigenvalues --- 0.02455 0.02539 0.03965 0.04346 0.05471 Eigenvalues --- 0.06482 0.06546 0.06687 0.06884 0.07042 Eigenvalues --- 0.07321 0.07927 0.08239 0.08358 0.08599 Eigenvalues --- 0.08894 0.09577 0.10337 0.15014 0.15072 Eigenvalues --- 0.15957 0.19351 0.21574 0.36416 0.36437 Eigenvalues --- 0.36698 0.36701 0.36702 0.36734 0.36736 Eigenvalues --- 0.36737 0.36745 0.36954 0.43919 0.44807 Eigenvalues --- 0.46531 0.502851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D21 1 0.57718 -0.56846 -0.15756 0.15756 -0.15466 D34 A17 A14 A16 A10 1 0.15466 -0.12076 -0.12076 -0.10588 -0.10588 RFO step: Lambda0=7.346058052D-08 Lambda=-1.22304552D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108960 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00007 0.00000 0.00077 0.00077 2.63358 R2 4.16974 -0.00002 0.00000 -0.00855 -0.00855 4.16119 R3 2.05382 0.00001 0.00000 0.00011 0.00011 2.05392 R4 2.05408 0.00000 0.00000 0.00006 0.00006 2.05415 R5 2.63276 0.00006 0.00000 0.00023 0.00023 2.63299 R6 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R7 4.17038 -0.00007 0.00000 -0.00513 -0.00513 4.16525 R8 2.05409 0.00000 0.00000 0.00006 0.00006 2.05415 R9 2.05382 0.00001 0.00000 0.00008 0.00008 2.05391 R10 2.63276 0.00006 0.00000 0.00023 0.00023 2.63299 R11 2.05382 0.00001 0.00000 0.00008 0.00008 2.05391 R12 2.05409 0.00000 0.00000 0.00006 0.00006 2.05415 R13 2.63281 0.00007 0.00000 0.00077 0.00077 2.63358 R14 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R15 2.05408 0.00000 0.00000 0.00006 0.00006 2.05415 R16 2.05382 0.00001 0.00000 0.00011 0.00011 2.05392 A1 1.80642 0.00001 0.00000 0.00146 0.00146 1.80788 A2 2.07571 0.00001 0.00000 -0.00057 -0.00057 2.07514 A3 2.08964 0.00000 0.00000 -0.00035 -0.00035 2.08929 A4 1.57963 -0.00002 0.00000 0.00086 0.00086 1.58049 A5 1.77944 -0.00001 0.00000 0.00049 0.00049 1.77993 A6 1.99719 0.00000 0.00000 -0.00057 -0.00057 1.99662 A7 2.13383 -0.00003 0.00000 -0.00094 -0.00094 2.13289 A8 2.04465 0.00003 0.00000 0.00006 0.00005 2.04470 A9 2.04467 0.00000 0.00000 -0.00026 -0.00027 2.04440 A10 1.80630 0.00002 0.00000 0.00084 0.00084 1.80714 A11 2.08967 0.00000 0.00000 -0.00031 -0.00031 2.08936 A12 2.07583 0.00000 0.00000 -0.00023 -0.00024 2.07560 A13 1.77930 -0.00001 0.00000 0.00017 0.00017 1.77947 A14 1.57955 0.00001 0.00000 0.00103 0.00103 1.58058 A15 1.99721 -0.00001 0.00000 -0.00051 -0.00051 1.99670 A16 1.80630 0.00002 0.00000 0.00084 0.00084 1.80714 A17 1.57955 0.00001 0.00000 0.00103 0.00103 1.58058 A18 1.77930 -0.00001 0.00000 0.00017 0.00017 1.77947 A19 2.07583 0.00000 0.00000 -0.00023 -0.00024 2.07560 A20 2.08967 0.00000 0.00000 -0.00031 -0.00031 2.08936 A21 1.99721 -0.00001 0.00000 -0.00051 -0.00051 1.99670 A22 2.13383 -0.00003 0.00000 -0.00094 -0.00094 2.13289 A23 2.04467 0.00000 0.00000 -0.00026 -0.00027 2.04440 A24 2.04465 0.00003 0.00000 0.00006 0.00005 2.04470 A25 1.80642 0.00001 0.00000 0.00146 0.00146 1.80788 A26 1.77944 -0.00001 0.00000 0.00049 0.00049 1.77993 A27 1.57963 -0.00002 0.00000 0.00086 0.00086 1.58049 A28 2.08964 0.00000 0.00000 -0.00035 -0.00035 2.08929 A29 2.07571 0.00001 0.00000 -0.00057 -0.00057 2.07514 A30 1.99719 0.00000 0.00000 -0.00057 -0.00057 1.99662 D1 1.12041 -0.00001 0.00000 -0.00176 -0.00176 1.11866 D2 -1.64518 0.00001 0.00000 0.00173 0.00173 -1.64345 D3 -0.59395 0.00001 0.00000 -0.00346 -0.00346 -0.59741 D4 2.92364 0.00003 0.00000 0.00002 0.00002 2.92367 D5 3.08360 -0.00001 0.00000 -0.00027 -0.00027 3.08334 D6 0.31801 0.00001 0.00000 0.00322 0.00322 0.32123 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17987 0.00000 0.00000 0.00045 0.00045 2.18032 D9 -2.09395 0.00000 0.00000 0.00013 0.00013 -2.09382 D10 2.09395 0.00000 0.00000 -0.00013 -0.00013 2.09382 D11 -2.00937 0.00001 0.00000 0.00032 0.00032 -2.00904 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17987 0.00000 0.00000 -0.00045 -0.00045 -2.18032 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00937 -0.00001 0.00000 -0.00032 -0.00032 2.00904 D16 -1.12035 0.00000 0.00000 0.00207 0.00207 -1.11829 D17 -3.08330 0.00000 0.00000 0.00140 0.00140 -3.08190 D18 0.59388 0.00002 0.00000 0.00371 0.00371 0.59760 D19 1.64523 -0.00001 0.00000 -0.00136 -0.00135 1.64388 D20 -0.31771 -0.00001 0.00000 -0.00202 -0.00202 -0.31973 D21 -2.92371 0.00000 0.00000 0.00029 0.00029 -2.92342 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09404 0.00000 0.00000 0.00017 0.00017 2.09421 D24 -2.17979 0.00000 0.00000 -0.00009 -0.00009 -2.17988 D25 2.17979 0.00000 0.00000 0.00009 0.00009 2.17988 D26 -2.00935 0.00001 0.00000 0.00026 0.00026 -2.00909 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09404 0.00000 0.00000 -0.00017 -0.00017 -2.09421 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00935 -0.00001 0.00000 -0.00026 -0.00026 2.00909 D31 1.12035 0.00000 0.00000 -0.00207 -0.00207 1.11829 D32 -1.64523 0.00001 0.00000 0.00136 0.00135 -1.64388 D33 -0.59388 -0.00002 0.00000 -0.00371 -0.00371 -0.59760 D34 2.92371 0.00000 0.00000 -0.00029 -0.00029 2.92342 D35 3.08330 0.00000 0.00000 -0.00140 -0.00140 3.08190 D36 0.31771 0.00001 0.00000 0.00202 0.00202 0.31973 D37 -1.12041 0.00001 0.00000 0.00176 0.00176 -1.11866 D38 -3.08360 0.00001 0.00000 0.00027 0.00027 -3.08334 D39 0.59395 -0.00001 0.00000 0.00346 0.00346 0.59741 D40 1.64518 -0.00001 0.00000 -0.00173 -0.00173 1.64345 D41 -0.31801 -0.00001 0.00000 -0.00322 -0.00322 -0.32123 D42 -2.92364 -0.00003 0.00000 -0.00002 -0.00002 -2.92367 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004275 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-5.747441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687468 -1.024819 1.101002 2 6 0 0.371032 -0.179453 1.428327 3 6 0 0.367788 1.175125 1.102079 4 6 0 0.367788 1.175125 -1.102079 5 6 0 0.371032 -0.179453 -1.428327 6 6 0 -0.687468 -1.024819 -1.101002 7 1 0 -1.699235 -0.627898 1.111537 8 1 0 -0.619045 -2.085938 1.326681 9 1 0 1.340572 -0.644347 1.613784 10 1 0 1.238522 1.785616 1.327269 11 1 0 -0.574830 1.716112 1.112712 12 1 0 -0.574830 1.716112 -1.112712 13 1 0 1.238522 1.785616 -1.327269 14 1 0 1.340572 -0.644347 -1.613784 15 1 0 -0.619045 -2.085938 -1.326681 16 1 0 -1.699235 -0.627898 -1.111537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393631 0.000000 3 C 2.439943 1.393316 0.000000 4 C 3.287383 2.870164 2.204157 0.000000 5 C 2.869246 2.856654 2.870164 1.393316 0.000000 6 C 2.202004 2.869246 3.287383 2.439943 1.393631 7 H 1.086890 2.141837 2.742912 3.524709 3.307268 8 H 1.087008 2.150644 3.414501 4.184166 3.493567 9 H 2.126182 1.091113 2.125707 3.410675 3.226542 10 H 3.414554 2.150406 1.087009 2.651907 3.493901 11 H 2.743270 2.141830 1.086880 2.467082 3.308278 12 H 3.525042 3.308278 2.467082 1.086880 2.141830 13 H 4.183836 3.493901 2.651907 1.087009 2.150406 14 H 3.409952 3.226542 3.410675 2.125707 1.091113 15 H 2.650340 3.493567 4.184166 3.414501 2.150644 16 H 2.465066 3.307268 3.524709 2.742912 2.141837 6 7 8 9 10 6 C 0.000000 7 H 2.465066 0.000000 8 H 2.650340 1.827287 0.000000 9 H 3.409952 3.081063 2.449635 0.000000 10 H 4.183836 3.808150 4.294122 2.448923 0.000000 11 H 3.525042 2.599745 3.808323 3.080845 1.827324 12 H 2.743270 3.421397 4.517541 4.083420 3.040820 13 H 3.414554 4.516995 5.048063 3.816403 2.654538 14 H 2.126182 4.082656 3.816362 3.227569 3.816403 15 H 1.087008 3.039342 2.653363 3.816362 5.048063 16 H 1.086890 2.223075 3.039342 4.082656 4.516995 11 12 13 14 15 11 H 0.000000 12 H 2.225424 0.000000 13 H 3.040820 1.827324 0.000000 14 H 4.083420 3.080845 2.448923 0.000000 15 H 4.517541 3.808323 4.294122 2.449635 0.000000 16 H 3.421397 2.599745 3.808150 3.081063 1.827287 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176979 1.220001 1.101002 2 6 0 -0.411791 -0.000007 1.428327 3 6 0 0.176979 -1.219942 1.102079 4 6 0 0.176979 -1.219942 -1.102079 5 6 0 -0.411791 -0.000007 -1.428327 6 6 0 0.176979 1.220001 -1.101002 7 1 0 1.260891 1.299703 1.111537 8 1 0 -0.343639 2.147153 1.326681 9 1 0 -1.487028 -0.000158 1.613784 10 1 0 -0.344076 -2.146969 1.327269 11 1 0 1.260851 -1.300042 1.112712 12 1 0 1.260851 -1.300042 -1.112712 13 1 0 -0.344076 -2.146969 -1.327269 14 1 0 -1.487028 -0.000158 -1.613784 15 1 0 -0.343639 2.147153 -1.326681 16 1 0 1.260891 1.299703 -1.111537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430781 3.5728548 2.2829121 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2142699507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092063 A.U. after 13 cycles Convg = 0.3326D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000030724 0.000023402 0.000031000 2 6 -0.000060644 0.000081346 -0.000197342 3 6 0.000016182 -0.000054672 0.000250724 4 6 0.000016182 -0.000054672 -0.000250724 5 6 -0.000060644 0.000081346 0.000197342 6 6 0.000030724 0.000023402 -0.000031000 7 1 0.000014263 -0.000014311 0.000061603 8 1 0.000007714 -0.000000484 0.000004701 9 1 -0.000014147 -0.000021117 0.000058058 10 1 0.000000351 -0.000003362 0.000004561 11 1 0.000005557 -0.000010802 -0.000029102 12 1 0.000005557 -0.000010802 0.000029102 13 1 0.000000351 -0.000003362 -0.000004561 14 1 -0.000014147 -0.000021117 -0.000058058 15 1 0.000007714 -0.000000484 -0.000004701 16 1 0.000014263 -0.000014311 -0.000061603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250724 RMS 0.000072782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146774 RMS 0.000030991 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.03045 0.00665 0.01250 0.01519 0.02396 Eigenvalues --- 0.02457 0.02861 0.03939 0.04352 0.05471 Eigenvalues --- 0.06477 0.06592 0.06689 0.06892 0.07183 Eigenvalues --- 0.07268 0.07928 0.08293 0.08361 0.08783 Eigenvalues --- 0.08894 0.09591 0.10329 0.14997 0.15091 Eigenvalues --- 0.15976 0.19358 0.21885 0.36416 0.36437 Eigenvalues --- 0.36698 0.36701 0.36703 0.36734 0.36736 Eigenvalues --- 0.36737 0.36760 0.36962 0.43914 0.44799 Eigenvalues --- 0.46529 0.505731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 D21 1 0.63094 -0.53241 0.13359 -0.13359 0.12212 D34 D41 D6 A1 A25 1 -0.12212 0.11638 -0.11638 -0.11103 -0.11103 RFO step: Lambda0=2.177242802D-07 Lambda=-1.46606307D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071775 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 -0.00006 0.00000 -0.00047 -0.00047 2.63311 R2 4.16119 0.00004 0.00000 0.00566 0.00566 4.16685 R3 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R4 2.05415 0.00000 0.00000 -0.00004 -0.00004 2.05411 R5 2.63299 -0.00009 0.00000 -0.00010 -0.00010 2.63288 R6 2.06191 0.00001 0.00000 0.00001 0.00001 2.06191 R7 4.16525 0.00015 0.00000 0.00316 0.00316 4.16842 R8 2.05415 0.00000 0.00000 -0.00004 -0.00004 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05386 R10 2.63299 -0.00009 0.00000 -0.00010 -0.00010 2.63288 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05386 R12 2.05415 0.00000 0.00000 -0.00004 -0.00004 2.05411 R13 2.63358 -0.00006 0.00000 -0.00047 -0.00047 2.63311 R14 2.06191 0.00001 0.00000 0.00001 0.00001 2.06191 R15 2.05415 0.00000 0.00000 -0.00004 -0.00004 2.05411 R16 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 A1 1.80788 -0.00002 0.00000 -0.00097 -0.00097 1.80691 A2 2.07514 -0.00001 0.00000 0.00042 0.00042 2.07555 A3 2.08929 0.00000 0.00000 0.00022 0.00022 2.08951 A4 1.58049 0.00004 0.00000 -0.00052 -0.00052 1.57997 A5 1.77993 0.00001 0.00000 -0.00035 -0.00035 1.77958 A6 1.99662 0.00000 0.00000 0.00034 0.00034 1.99696 A7 2.13289 0.00008 0.00000 0.00063 0.00063 2.13353 A8 2.04470 -0.00005 0.00000 -0.00004 -0.00004 2.04466 A9 2.04440 -0.00001 0.00000 0.00014 0.00014 2.04454 A10 1.80714 -0.00004 0.00000 -0.00052 -0.00052 1.80663 A11 2.08936 0.00000 0.00000 0.00019 0.00019 2.08955 A12 2.07560 0.00001 0.00000 0.00015 0.00015 2.07575 A13 1.77947 0.00002 0.00000 -0.00003 -0.00003 1.77944 A14 1.58058 -0.00001 0.00000 -0.00065 -0.00065 1.57993 A15 1.99670 0.00000 0.00000 0.00028 0.00028 1.99698 A16 1.80714 -0.00004 0.00000 -0.00052 -0.00052 1.80663 A17 1.58058 -0.00001 0.00000 -0.00065 -0.00065 1.57993 A18 1.77947 0.00002 0.00000 -0.00003 -0.00003 1.77944 A19 2.07560 0.00001 0.00000 0.00015 0.00015 2.07575 A20 2.08936 0.00000 0.00000 0.00019 0.00019 2.08955 A21 1.99670 0.00000 0.00000 0.00028 0.00028 1.99698 A22 2.13289 0.00008 0.00000 0.00063 0.00063 2.13353 A23 2.04440 -0.00001 0.00000 0.00014 0.00014 2.04454 A24 2.04470 -0.00005 0.00000 -0.00004 -0.00004 2.04466 A25 1.80788 -0.00002 0.00000 -0.00097 -0.00097 1.80691 A26 1.77993 0.00001 0.00000 -0.00035 -0.00035 1.77958 A27 1.58049 0.00004 0.00000 -0.00052 -0.00052 1.57997 A28 2.08929 0.00000 0.00000 0.00022 0.00022 2.08951 A29 2.07514 -0.00001 0.00000 0.00042 0.00042 2.07555 A30 1.99662 0.00000 0.00000 0.00034 0.00034 1.99696 D1 1.11866 0.00002 0.00000 0.00111 0.00111 1.11977 D2 -1.64345 -0.00002 0.00000 -0.00110 -0.00110 -1.64455 D3 -0.59741 -0.00002 0.00000 0.00217 0.00217 -0.59524 D4 2.92367 -0.00005 0.00000 -0.00004 -0.00004 2.92363 D5 3.08334 0.00002 0.00000 0.00008 0.00008 3.08342 D6 0.32123 -0.00002 0.00000 -0.00213 -0.00213 0.31910 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.18032 -0.00001 0.00000 -0.00032 -0.00032 2.17999 D9 -2.09382 0.00000 0.00000 -0.00014 -0.00014 -2.09396 D10 2.09382 0.00000 0.00000 0.00014 0.00014 2.09396 D11 -2.00904 -0.00001 0.00000 -0.00019 -0.00019 -2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.18032 0.00001 0.00000 0.00032 0.00032 -2.17999 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00904 0.00001 0.00000 0.00019 0.00019 2.00923 D16 -1.11829 -0.00001 0.00000 -0.00134 -0.00134 -1.11962 D17 -3.08190 -0.00001 0.00000 -0.00102 -0.00102 -3.08291 D18 0.59760 -0.00004 0.00000 -0.00236 -0.00236 0.59523 D19 1.64388 0.00002 0.00000 0.00084 0.00084 1.64472 D20 -0.31973 0.00002 0.00000 0.00116 0.00116 -0.31857 D21 -2.92342 -0.00001 0.00000 -0.00019 -0.00019 -2.92361 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09421 0.00000 0.00000 -0.00010 -0.00010 2.09411 D24 -2.17988 0.00000 0.00000 0.00003 0.00003 -2.17985 D25 2.17988 0.00000 0.00000 -0.00003 -0.00003 2.17985 D26 -2.00909 0.00000 0.00000 -0.00013 -0.00013 -2.00922 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09421 0.00000 0.00000 0.00010 0.00010 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00909 0.00000 0.00000 0.00013 0.00013 2.00922 D31 1.11829 0.00001 0.00000 0.00134 0.00134 1.11962 D32 -1.64388 -0.00002 0.00000 -0.00084 -0.00084 -1.64472 D33 -0.59760 0.00004 0.00000 0.00236 0.00236 -0.59523 D34 2.92342 0.00001 0.00000 0.00019 0.00019 2.92361 D35 3.08190 0.00001 0.00000 0.00102 0.00102 3.08291 D36 0.31973 -0.00002 0.00000 -0.00116 -0.00116 0.31857 D37 -1.11866 -0.00002 0.00000 -0.00111 -0.00111 -1.11977 D38 -3.08334 -0.00002 0.00000 -0.00008 -0.00008 -3.08342 D39 0.59741 0.00002 0.00000 -0.00217 -0.00217 0.59524 D40 1.64345 0.00002 0.00000 0.00110 0.00110 1.64455 D41 -0.32123 0.00002 0.00000 0.00213 0.00213 -0.31910 D42 -2.92367 0.00005 0.00000 0.00004 0.00004 -2.92363 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-6.241834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687569 -1.024811 1.102501 2 6 0 0.371037 -0.179458 1.428452 3 6 0 0.367839 1.175236 1.102916 4 6 0 0.367839 1.175236 -1.102916 5 6 0 0.371037 -0.179458 -1.428452 6 6 0 -0.687569 -1.024811 -1.102501 7 1 0 -1.699344 -0.627982 1.112468 8 1 0 -0.618859 -2.085972 1.327803 9 1 0 1.340432 -0.644431 1.614484 10 1 0 1.238602 1.785668 1.328068 11 1 0 -0.574800 1.716149 1.112846 12 1 0 -0.574800 1.716149 -1.112846 13 1 0 1.238602 1.785668 -1.328068 14 1 0 1.340432 -0.644431 -1.614484 15 1 0 -0.618859 -2.085972 -1.327803 16 1 0 -1.699344 -0.627982 -1.112468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393382 0.000000 3 C 2.440102 1.393262 0.000000 4 C 3.289067 2.871068 2.205832 0.000000 5 C 2.870713 2.856904 2.871068 1.393262 0.000000 6 C 2.205002 2.870713 3.289067 2.440102 1.393382 7 H 1.086858 2.141844 2.743161 3.526013 3.308160 8 H 1.086988 2.150539 3.414619 4.185385 3.494514 9 H 2.125936 1.091116 2.125753 3.411948 3.227288 10 H 3.414646 2.150457 1.086990 2.653401 3.494680 11 H 2.743298 2.141854 1.086855 2.467945 3.308493 12 H 3.526094 3.308493 2.467945 1.086855 2.141854 13 H 4.185283 3.494680 2.653401 1.086990 2.150457 14 H 3.411669 3.227288 3.411948 2.125753 1.091116 15 H 2.652765 3.494514 4.185385 3.414619 2.150539 16 H 2.467235 3.308160 3.526013 2.743161 2.141844 6 7 8 9 10 6 C 0.000000 7 H 2.467235 0.000000 8 H 2.652765 1.827443 0.000000 9 H 3.411669 3.080994 2.449295 0.000000 10 H 4.185283 3.808374 4.294153 2.449037 0.000000 11 H 3.526094 2.599913 3.808447 3.080923 1.827452 12 H 2.743298 3.422217 4.518277 4.083966 3.041598 13 H 3.414646 4.518124 5.049099 3.817638 2.656136 14 H 2.125936 4.083720 3.817580 3.228968 3.817638 15 H 1.086988 3.041069 2.655606 3.817580 5.049099 16 H 1.086858 2.224935 3.041069 4.083720 4.518124 11 12 13 14 15 11 H 0.000000 12 H 2.225691 0.000000 13 H 3.041598 1.827452 0.000000 14 H 4.083966 3.080923 2.449037 0.000000 15 H 4.518277 3.808447 4.294153 2.449295 0.000000 16 H 3.422217 2.599913 3.808374 3.080994 1.827443 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177007 1.220062 1.102501 2 6 0 -0.411817 -0.000001 1.428452 3 6 0 0.177007 -1.220039 1.102916 4 6 0 0.177007 -1.220039 -1.102916 5 6 0 -0.411817 -0.000001 -1.428452 6 6 0 0.177007 1.220062 -1.102501 7 1 0 1.260884 1.299892 1.112468 8 1 0 -0.343923 2.147108 1.327803 9 1 0 -1.486957 -0.000061 1.614484 10 1 0 -0.344063 -2.147045 1.328068 11 1 0 1.260870 -1.300021 1.112846 12 1 0 1.260870 -1.300021 -1.112846 13 1 0 -0.344063 -2.147045 -1.328068 14 1 0 -1.486957 -0.000061 -1.614484 15 1 0 -0.343923 2.147108 -1.327803 16 1 0 1.260884 1.299892 -1.112468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426292 3.5690001 2.2812402 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1698828836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092923 A.U. after 8 cycles Convg = 0.5258D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000015660 0.000009945 0.000008975 2 6 -0.000027086 0.000037056 -0.000084091 3 6 0.000007610 -0.000025384 0.000095753 4 6 0.000007610 -0.000025384 -0.000095753 5 6 -0.000027086 0.000037056 0.000084091 6 6 0.000015660 0.000009945 -0.000008975 7 1 0.000002157 -0.000008487 0.000023476 8 1 0.000002985 -0.000000348 0.000002910 9 1 -0.000004466 -0.000008337 0.000026195 10 1 0.000000742 -0.000002871 0.000001247 11 1 0.000002399 -0.000001574 -0.000007177 12 1 0.000002399 -0.000001574 0.000007177 13 1 0.000000742 -0.000002871 -0.000001247 14 1 -0.000004466 -0.000008337 -0.000026195 15 1 0.000002985 -0.000000348 -0.000002910 16 1 0.000002157 -0.000008487 -0.000023476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095753 RMS 0.000029556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056223 RMS 0.000012956 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.03168 0.00664 0.00850 0.01520 0.02455 Eigenvalues --- 0.02524 0.02974 0.03987 0.04348 0.05471 Eigenvalues --- 0.06480 0.06554 0.06688 0.06812 0.06887 Eigenvalues --- 0.07217 0.07927 0.08294 0.08359 0.08607 Eigenvalues --- 0.08894 0.09570 0.10317 0.15008 0.15081 Eigenvalues --- 0.15964 0.19354 0.21147 0.36401 0.36437 Eigenvalues --- 0.36698 0.36701 0.36701 0.36734 0.36736 Eigenvalues --- 0.36737 0.36748 0.37002 0.43917 0.44783 Eigenvalues --- 0.46531 0.504221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D21 D18 1 0.58188 -0.58056 -0.13268 0.13268 0.11857 D33 D35 D17 D41 D6 1 -0.11857 0.11542 -0.11542 0.10758 -0.10758 RFO step: Lambda0=4.602406811D-08 Lambda=-3.43016531D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044287 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00002 0.00000 -0.00030 -0.00030 2.63281 R2 4.16685 0.00001 0.00000 0.00340 0.00340 4.17025 R3 2.05386 0.00000 0.00000 -0.00003 -0.00003 2.05384 R4 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R5 2.63288 -0.00004 0.00000 -0.00007 -0.00007 2.63282 R6 2.06191 0.00000 0.00000 0.00001 0.00001 2.06192 R7 4.16842 0.00006 0.00000 0.00189 0.00189 4.17031 R8 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R10 2.63288 -0.00004 0.00000 -0.00007 -0.00007 2.63282 R11 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R13 2.63311 -0.00002 0.00000 -0.00030 -0.00030 2.63281 R14 2.06191 0.00000 0.00000 0.00001 0.00001 2.06192 R15 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R16 2.05386 0.00000 0.00000 -0.00003 -0.00003 2.05384 A1 1.80691 -0.00001 0.00000 -0.00060 -0.00060 1.80631 A2 2.07555 0.00000 0.00000 0.00032 0.00032 2.07587 A3 2.08951 0.00000 0.00000 0.00011 0.00011 2.08962 A4 1.57997 0.00002 0.00000 -0.00033 -0.00033 1.57963 A5 1.77958 0.00001 0.00000 -0.00018 -0.00018 1.77940 A6 1.99696 0.00000 0.00000 0.00017 0.00016 1.99713 A7 2.13353 0.00004 0.00000 0.00046 0.00046 2.13399 A8 2.04466 -0.00002 0.00000 -0.00006 -0.00006 2.04460 A9 2.04454 -0.00001 0.00000 0.00006 0.00006 2.04460 A10 1.80663 -0.00002 0.00000 -0.00033 -0.00033 1.80630 A11 2.08955 0.00000 0.00000 0.00007 0.00007 2.08962 A12 2.07575 0.00000 0.00000 0.00013 0.00013 2.07588 A13 1.77944 0.00001 0.00000 -0.00005 -0.00005 1.77939 A14 1.57993 0.00000 0.00000 -0.00030 -0.00030 1.57964 A15 1.99698 0.00000 0.00000 0.00015 0.00015 1.99713 A16 1.80663 -0.00002 0.00000 -0.00033 -0.00033 1.80630 A17 1.57993 0.00000 0.00000 -0.00030 -0.00030 1.57964 A18 1.77944 0.00001 0.00000 -0.00005 -0.00005 1.77939 A19 2.07575 0.00000 0.00000 0.00013 0.00013 2.07588 A20 2.08955 0.00000 0.00000 0.00007 0.00007 2.08962 A21 1.99698 0.00000 0.00000 0.00015 0.00015 1.99713 A22 2.13353 0.00004 0.00000 0.00046 0.00046 2.13399 A23 2.04454 -0.00001 0.00000 0.00006 0.00006 2.04460 A24 2.04466 -0.00002 0.00000 -0.00006 -0.00006 2.04460 A25 1.80691 -0.00001 0.00000 -0.00060 -0.00060 1.80631 A26 1.77958 0.00001 0.00000 -0.00018 -0.00018 1.77940 A27 1.57997 0.00002 0.00000 -0.00033 -0.00033 1.57963 A28 2.08951 0.00000 0.00000 0.00011 0.00011 2.08962 A29 2.07555 0.00000 0.00000 0.00032 0.00032 2.07587 A30 1.99696 0.00000 0.00000 0.00017 0.00016 1.99713 D1 1.11977 0.00001 0.00000 0.00066 0.00066 1.12043 D2 -1.64455 -0.00001 0.00000 -0.00072 -0.00072 -1.64527 D3 -0.59524 -0.00001 0.00000 0.00131 0.00131 -0.59393 D4 2.92363 -0.00002 0.00000 -0.00007 -0.00007 2.92356 D5 3.08342 0.00001 0.00000 0.00006 0.00006 3.08348 D6 0.31910 -0.00001 0.00000 -0.00133 -0.00133 0.31777 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17978 D9 -2.09396 0.00000 0.00000 -0.00014 -0.00014 -2.09410 D10 2.09396 0.00000 0.00000 0.00014 0.00014 2.09410 D11 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17978 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D16 -1.11962 0.00000 0.00000 -0.00080 -0.00080 -1.12042 D17 -3.08291 0.00000 0.00000 -0.00054 -0.00054 -3.08345 D18 0.59523 -0.00001 0.00000 -0.00130 -0.00130 0.59393 D19 1.64472 0.00001 0.00000 0.00056 0.00056 1.64528 D20 -0.31857 0.00001 0.00000 0.00082 0.00082 -0.31775 D21 -2.92361 0.00000 0.00000 0.00006 0.00006 -2.92355 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 D24 -2.17985 0.00000 0.00000 0.00008 0.00008 -2.17977 D25 2.17985 0.00000 0.00000 -0.00008 -0.00008 2.17977 D26 -2.00922 0.00000 0.00000 -0.00008 -0.00008 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00000 0.00000 0.00000 0.00000 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00922 0.00000 0.00000 0.00008 0.00008 2.00930 D31 1.11962 0.00000 0.00000 0.00080 0.00080 1.12042 D32 -1.64472 -0.00001 0.00000 -0.00056 -0.00056 -1.64528 D33 -0.59523 0.00001 0.00000 0.00130 0.00130 -0.59393 D34 2.92361 0.00000 0.00000 -0.00006 -0.00006 2.92355 D35 3.08291 0.00000 0.00000 0.00054 0.00054 3.08345 D36 0.31857 -0.00001 0.00000 -0.00082 -0.00082 0.31775 D37 -1.11977 -0.00001 0.00000 -0.00066 -0.00066 -1.12043 D38 -3.08342 -0.00001 0.00000 -0.00006 -0.00006 -3.08348 D39 0.59524 0.00001 0.00000 -0.00131 -0.00131 0.59393 D40 1.64455 0.00001 0.00000 0.00072 0.00072 1.64527 D41 -0.31910 0.00001 0.00000 0.00133 0.00133 -0.31777 D42 -2.92363 0.00002 0.00000 0.00007 0.00007 -2.92356 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001699 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-1.485010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.205 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2058 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.087 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5284 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9205 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7202 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.5254 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9625 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4176 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.242 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1506 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1437 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5121 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.7224 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.9316 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.9544 -DE/DX = 0.0 ! ! A14 A(4,3,11) 90.5235 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.4185 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5121 -DE/DX = 0.0 ! ! A17 A(3,4,12) 90.5235 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9544 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.9316 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7224 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.4185 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.242 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1437 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1506 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5284 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.9625 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.5254 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7202 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.9205 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.4176 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1579 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2258 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.1046 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 167.5117 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 176.6669 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 18.2832 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.9045 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -119.9751 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 119.9751 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -115.1204 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.9045 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 115.1204 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1498 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -176.6379 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.1043 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2353 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -18.2528 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -167.5106 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 119.9836 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.8964 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.8964 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.12 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -119.9836 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.12 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1498 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2353 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.1043 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 167.5106 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.6379 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 18.2528 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1579 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -176.6669 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.1046 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2258 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -18.2832 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -167.5117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687569 -1.024811 1.102501 2 6 0 0.371037 -0.179458 1.428452 3 6 0 0.367839 1.175236 1.102916 4 6 0 0.367839 1.175236 -1.102916 5 6 0 0.371037 -0.179458 -1.428452 6 6 0 -0.687569 -1.024811 -1.102501 7 1 0 -1.699344 -0.627982 1.112468 8 1 0 -0.618859 -2.085972 1.327803 9 1 0 1.340432 -0.644431 1.614484 10 1 0 1.238602 1.785668 1.328068 11 1 0 -0.574800 1.716149 1.112846 12 1 0 -0.574800 1.716149 -1.112846 13 1 0 1.238602 1.785668 -1.328068 14 1 0 1.340432 -0.644431 -1.614484 15 1 0 -0.618859 -2.085972 -1.327803 16 1 0 -1.699344 -0.627982 -1.112468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393382 0.000000 3 C 2.440102 1.393262 0.000000 4 C 3.289067 2.871068 2.205832 0.000000 5 C 2.870713 2.856904 2.871068 1.393262 0.000000 6 C 2.205002 2.870713 3.289067 2.440102 1.393382 7 H 1.086858 2.141844 2.743161 3.526013 3.308160 8 H 1.086988 2.150539 3.414619 4.185385 3.494514 9 H 2.125936 1.091116 2.125753 3.411948 3.227288 10 H 3.414646 2.150457 1.086990 2.653401 3.494680 11 H 2.743298 2.141854 1.086855 2.467945 3.308493 12 H 3.526094 3.308493 2.467945 1.086855 2.141854 13 H 4.185283 3.494680 2.653401 1.086990 2.150457 14 H 3.411669 3.227288 3.411948 2.125753 1.091116 15 H 2.652765 3.494514 4.185385 3.414619 2.150539 16 H 2.467235 3.308160 3.526013 2.743161 2.141844 6 7 8 9 10 6 C 0.000000 7 H 2.467235 0.000000 8 H 2.652765 1.827443 0.000000 9 H 3.411669 3.080994 2.449295 0.000000 10 H 4.185283 3.808374 4.294153 2.449037 0.000000 11 H 3.526094 2.599913 3.808447 3.080923 1.827452 12 H 2.743298 3.422217 4.518277 4.083966 3.041598 13 H 3.414646 4.518124 5.049099 3.817638 2.656136 14 H 2.125936 4.083720 3.817580 3.228968 3.817638 15 H 1.086988 3.041069 2.655606 3.817580 5.049099 16 H 1.086858 2.224935 3.041069 4.083720 4.518124 11 12 13 14 15 11 H 0.000000 12 H 2.225691 0.000000 13 H 3.041598 1.827452 0.000000 14 H 4.083966 3.080923 2.449037 0.000000 15 H 4.518277 3.808447 4.294153 2.449295 0.000000 16 H 3.422217 2.599913 3.808374 3.080994 1.827443 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177007 1.220062 1.102501 2 6 0 -0.411817 -0.000001 1.428452 3 6 0 0.177007 -1.220039 1.102916 4 6 0 0.177007 -1.220039 -1.102916 5 6 0 -0.411817 -0.000001 -1.428452 6 6 0 0.177007 1.220062 -1.102501 7 1 0 1.260884 1.299892 1.112468 8 1 0 -0.343923 2.147108 1.327803 9 1 0 -1.486957 -0.000061 1.614484 10 1 0 -0.344063 -2.147045 1.328068 11 1 0 1.260870 -1.300021 1.112846 12 1 0 1.260870 -1.300021 -1.112846 13 1 0 -0.344063 -2.147045 -1.328068 14 1 0 -1.486957 -0.000061 -1.614484 15 1 0 -0.343923 2.147108 -1.327803 16 1 0 1.260884 1.299892 -1.112468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426292 3.5690001 2.2812402 ********************************************************************** 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 -- -10.18445 -10.18445 -10.18442 -10.18442 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79552 -0.75754 -0.68443 -0.63883 Alpha occ. eigenvalues -- -0.56264 -0.52544 -0.47617 -0.44910 -0.43519 Alpha occ. eigenvalues -- -0.39877 -0.37906 -0.36760 -0.35429 -0.34042 Alpha occ. eigenvalues -- -0.33396 -0.22880 -0.21267 Alpha virt. eigenvalues -- 0.00163 0.00863 0.09661 0.11578 0.12928 Alpha virt. eigenvalues -- 0.13501 0.14038 0.17726 0.18736 0.19107 Alpha virt. eigenvalues -- 0.19583 0.23226 0.23472 0.26867 0.32832 Alpha virt. eigenvalues -- 0.36271 0.40847 0.48513 0.49964 0.54642 Alpha virt. eigenvalues -- 0.55118 0.55854 0.58262 0.60947 0.62015 Alpha virt. eigenvalues -- 0.64527 0.64800 0.67157 0.70496 0.72828 Alpha virt. eigenvalues -- 0.78186 0.79559 0.83963 0.85400 0.87101 Alpha virt. eigenvalues -- 0.87695 0.88165 0.89959 0.91142 0.92629 Alpha virt. eigenvalues -- 0.94169 0.95475 0.98041 1.01355 1.09356 Alpha virt. eigenvalues -- 1.13668 1.21490 1.21876 1.27740 1.42538 Alpha virt. eigenvalues -- 1.52998 1.53150 1.53264 1.60738 1.64537 Alpha virt. eigenvalues -- 1.73584 1.78151 1.81266 1.86663 1.89427 Alpha virt. eigenvalues -- 1.96344 2.01965 2.05488 2.05763 2.06487 Alpha virt. eigenvalues -- 2.07130 2.13740 2.17941 2.25923 2.25949 Alpha virt. eigenvalues -- 2.30154 2.31322 2.35439 2.50886 2.51886 Alpha virt. eigenvalues -- 2.56677 2.58141 2.76019 2.81146 2.85050 Alpha virt. eigenvalues -- 2.89299 4.11761 4.27097 4.29073 4.38726 Alpha virt. eigenvalues -- 4.42738 4.53549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092739 0.566356 -0.042827 -0.021228 -0.023389 0.107981 2 C 0.566356 4.724207 0.566606 -0.023357 -0.041640 -0.023389 3 C -0.042827 0.566606 5.092664 0.107678 -0.023357 -0.021228 4 C -0.021228 -0.023357 0.107678 5.092664 0.566606 -0.042827 5 C -0.023389 -0.041640 -0.023357 0.566606 4.724207 0.566356 6 C 0.107981 -0.023389 -0.021228 -0.042827 0.566356 5.092739 7 H 0.370471 -0.035405 -0.008932 0.001186 -0.001342 -0.013176 8 H 0.364830 -0.025877 0.005213 0.000208 0.000376 -0.007228 9 H -0.054232 0.377126 -0.054230 0.000339 -0.001132 0.000338 10 H 0.005213 -0.025876 0.364832 -0.007198 0.000375 0.000207 11 H -0.008935 -0.035407 0.370479 -0.013134 -0.001343 0.001184 12 H 0.001184 -0.001343 -0.013134 0.370479 -0.035407 -0.008935 13 H 0.000207 0.000375 -0.007198 0.364832 -0.025876 0.005213 14 H 0.000338 -0.001132 0.000339 -0.054230 0.377126 -0.054232 15 H -0.007228 0.000376 0.000208 0.005213 -0.025877 0.364830 16 H -0.013176 -0.001342 0.001186 -0.008932 -0.035405 0.370471 7 8 9 10 11 12 1 C 0.370471 0.364830 -0.054232 0.005213 -0.008935 0.001184 2 C -0.035405 -0.025877 0.377126 -0.025876 -0.035407 -0.001343 3 C -0.008932 0.005213 -0.054230 0.364832 0.370479 -0.013134 4 C 0.001186 0.000208 0.000339 -0.007198 -0.013134 0.370479 5 C -0.001342 0.000376 -0.001132 0.000375 -0.001343 -0.035407 6 C -0.013176 -0.007228 0.000338 0.000207 0.001184 -0.008935 7 H 0.575659 -0.041523 0.005749 -0.000054 0.005001 -0.000175 8 H -0.041523 0.567547 -0.007031 -0.000208 -0.000054 -0.000008 9 H 0.005749 -0.007031 0.617612 -0.007038 0.005751 -0.000052 10 H -0.000054 -0.000208 -0.007038 0.567555 -0.041538 0.000864 11 H 0.005001 -0.000054 0.005751 -0.041538 0.575643 -0.003872 12 H -0.000175 -0.000008 -0.000052 0.000864 -0.003872 0.575643 13 H -0.000008 -0.000002 0.000054 -0.001477 0.000864 -0.041538 14 H -0.000052 0.000054 -0.000316 0.000054 -0.000052 0.005751 15 H 0.000867 -0.001480 0.000054 -0.000002 -0.000008 -0.000054 16 H -0.003884 0.000867 -0.000052 -0.000008 -0.000175 0.005001 13 14 15 16 1 C 0.000207 0.000338 -0.007228 -0.013176 2 C 0.000375 -0.001132 0.000376 -0.001342 3 C -0.007198 0.000339 0.000208 0.001186 4 C 0.364832 -0.054230 0.005213 -0.008932 5 C -0.025876 0.377126 -0.025877 -0.035405 6 C 0.005213 -0.054232 0.364830 0.370471 7 H -0.000008 -0.000052 0.000867 -0.003884 8 H -0.000002 0.000054 -0.001480 0.000867 9 H 0.000054 -0.000316 0.000054 -0.000052 10 H -0.001477 0.000054 -0.000002 -0.000008 11 H 0.000864 -0.000052 -0.000008 -0.000175 12 H -0.041538 0.005751 -0.000054 0.005001 13 H 0.567555 -0.007038 -0.000208 -0.000054 14 H -0.007038 0.617612 -0.007031 0.005749 15 H -0.000208 -0.007031 0.567547 -0.041523 16 H -0.000054 0.005749 -0.041523 0.575659 Mulliken atomic charges: 1 1 C -0.338305 2 C -0.020280 3 C -0.338297 4 C -0.338297 5 C -0.020280 6 C -0.338305 7 H 0.145615 8 H 0.144315 9 H 0.117059 10 H 0.144297 11 H 0.145596 12 H 0.145596 13 H 0.144297 14 H 0.117059 15 H 0.144315 16 H 0.145615 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048375 2 C 0.096779 3 C -0.048404 4 C -0.048404 5 C 0.096779 6 C -0.048375 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.3625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0618 Y= 0.0003 Z= 0.0000 Tot= 0.0618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6122 YY= -35.5688 ZZ= -42.4893 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2779 YY= 2.3213 ZZ= -4.5992 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2134 YYY= -0.0001 ZZZ= 0.0000 XYY= -1.5447 XXY= -0.0010 XXZ= 0.0000 XZZ= -2.5240 YZZ= 0.0008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8322 YYYY= -319.0867 ZZZZ= -435.9247 XXXY= -0.0013 XXXZ= 0.0000 YYYX= -0.0022 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2658 XXZZ= -78.9871 YYZZ= -119.4442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 2.251698828836D+02 E-N=-9.924871854731D+02 KE= 2.321694968131D+02 Symmetry A' KE= 1.160485917557D+02 Symmetry A" KE= 1.161209050574D+02 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\13-Dec-2009\ 0\\# opt=(ts,modredundant,noeigen) b3lyp/6-31g(d) geom=connectivity\\b oat optimization 6-31G\\0,1\C,-0.6875692999,-1.024811308,1.1025011148\ C,0.3710367708,-0.1794578602,1.4284520377\C,0.3678390027,1.1752363429, 1.1029160475\C,0.3678390027,1.1752363429,-1.1029160475\C,0.3710367708, -0.1794578602,-1.4284520377\C,-0.6875692999,-1.024811308,-1.1025011148 \H,-1.6993438381,-0.6279823734,1.1124676441\H,-0.6188593146,-2.0859715 296,1.3278031065\H,1.3404318077,-0.6444305636,1.6144841294\H,1.2386017 457,1.7856676961,1.3280680869\H,-0.5748000646,1.7161487426,1.112845503 9\H,-0.5748000646,1.7161487426,-1.1128455039\H,1.2386017457,1.78566769 61,-1.3280680869\H,1.3404318077,-0.6444305636,-1.6144841294\H,-0.61885 93146,-2.0859715296,-1.3278031065\H,-1.6993438381,-0.6279823734,-1.112 4676441\\Version=EM64L-G09RevA.02\State=1-A'\HF=-234.5430929\RMSD=5.25 8e-09\RMSF=2.956e-05\Dipole=-0.0219726,0.0103894,0.\Quadrupole=1.69951 18,1.719891,-3.4194027,0.0125083,0.,0.\PG=CS [X(C6H10)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 10 minutes 20.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 17:55:01 2009.