Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-727.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 751. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=app_15hexadiene_opt.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.83862 0.62327 0.33886 H -2.51257 0.86999 1.32766 H -3.75805 1.02174 -0.03632 C -0.76378 -0.7674 0.10168 H -0.57882 -1.72094 -0.34715 H -0.83086 -0.88004 1.16361 C 0.38984 0.19359 -0.24076 H 0.20487 1.14713 0.20807 H 0.45691 0.30622 -1.3027 C -2.08708 -0.1939 -0.43831 H -2.41313 -0.44062 -1.4271 C 1.71313 -0.37992 0.29922 C 1.88124 -1.72123 0.39515 H 2.80067 -2.1197 0.77034 H 1.09453 -2.38178 0.09571 H 2.49983 0.28064 0.59866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,12) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,10,4) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 150.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -30.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 30.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -150.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) -150.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(8,7,12,16) -30.0 estimate D2E/DX2 ! ! D24 D(9,7,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(9,7,12,16) 90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,14) -179.9998 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0001 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0002 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838618 0.623269 0.338862 2 1 0 -2.512567 0.869989 1.327659 3 1 0 -3.758051 1.021744 -0.036320 4 6 0 -0.763782 -0.767404 0.101676 5 1 0 -0.578816 -1.720944 -0.347153 6 1 0 -0.830856 -0.880039 1.163615 7 6 0 0.389836 0.193586 -0.240762 8 1 0 0.204870 1.147127 0.208068 9 1 0 0.456910 0.306222 -1.302701 10 6 0 -2.087077 -0.193897 -0.438307 11 1 0 -2.413128 -0.440617 -1.427104 12 6 0 1.713131 -0.379920 0.299221 13 6 0 1.881238 -1.721227 0.395153 14 1 0 2.800669 -2.119702 0.770339 15 1 0 1.094535 -2.381782 0.095713 16 1 0 2.499835 0.280636 0.598660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210284 1.070000 0.000000 6 H 2.640315 2.432624 3.691218 1.070000 1.747303 7 C 3.308098 3.367701 4.234691 1.540000 2.148263 8 H 3.091012 2.952076 3.972429 2.148263 3.024610 9 H 3.695370 4.006797 4.458878 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 3.052261 2.425200 2.272510 2.483995 12 C 4.661157 4.525095 5.657834 2.514809 2.732978 13 C 5.270377 5.185507 6.285828 2.827019 2.569607 14 H 6.285827 6.122036 7.316842 3.870546 3.581719 15 H 4.955719 5.010279 5.928660 2.461624 1.852819 16 H 5.355742 5.099309 6.333528 3.463607 3.791962 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514809 2.732978 2.732978 0.000000 11 H 3.067328 3.109057 3.471114 2.968226 1.070000 12 C 2.732978 1.540000 2.148263 2.148263 3.875582 13 C 2.941697 2.509019 3.327561 3.003658 4.333003 14 H 3.857383 3.490808 4.210284 3.959268 5.390696 15 H 2.665104 2.691159 3.641061 3.096367 3.898034 16 H 3.572092 2.272510 2.483995 2.790944 4.726546 11 12 13 14 15 11 H 0.000000 12 C 4.473243 0.000000 13 C 4.837578 1.355200 0.000000 14 H 5.901844 2.105120 1.070000 0.000000 15 H 4.288449 2.105120 1.070000 1.853294 0.000000 16 H 5.362941 1.070000 2.105120 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711758 0.188400 -0.427522 2 1 0 2.413011 0.553559 -1.387891 3 1 0 3.731182 0.277192 -0.114805 4 6 0 0.331783 -0.514340 -0.057320 5 1 0 -0.105453 -1.380592 0.393604 6 1 0 0.292346 -0.608329 -1.122454 7 6 0 -0.449372 0.739895 0.376605 8 1 0 -0.012136 1.606147 -0.074319 9 1 0 -0.409935 0.833884 1.441739 10 6 0 1.798991 -0.386547 0.392758 11 1 0 2.097737 -0.751705 1.353127 12 6 0 -1.916580 0.612101 -0.073473 13 6 0 -2.491279 -0.611316 -0.171137 14 1 0 -3.510701 -0.700108 -0.483857 15 1 0 -1.925610 -1.488475 0.064470 16 1 0 -2.482249 1.489261 -0.309079 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145004 1.6292318 1.5368506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4475178492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677572066 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17731 -11.17695 -11.16560 -11.16467 -11.15996 Alpha occ. eigenvalues -- -11.15856 -1.09754 -1.03954 -0.96214 -0.87332 Alpha occ. eigenvalues -- -0.76390 -0.74255 -0.66951 -0.62702 -0.60986 Alpha occ. eigenvalues -- -0.57959 -0.55653 -0.51194 -0.50773 -0.48731 Alpha occ. eigenvalues -- -0.46256 -0.35772 -0.34693 Alpha virt. eigenvalues -- 0.17646 0.18419 0.27700 0.29080 0.30616 Alpha virt. eigenvalues -- 0.32069 0.33674 0.36034 0.37174 0.38117 Alpha virt. eigenvalues -- 0.38887 0.41857 0.44573 0.50496 0.52669 Alpha virt. eigenvalues -- 0.56298 0.58797 0.86988 0.91125 0.93564 Alpha virt. eigenvalues -- 0.96318 0.97942 0.99348 1.01889 1.05408 Alpha virt. eigenvalues -- 1.08441 1.09154 1.10186 1.10463 1.14356 Alpha virt. eigenvalues -- 1.15712 1.19768 1.30903 1.33074 1.34527 Alpha virt. eigenvalues -- 1.35032 1.38619 1.39613 1.40358 1.42950 Alpha virt. eigenvalues -- 1.46203 1.51773 1.62620 1.65278 1.67635 Alpha virt. eigenvalues -- 1.78355 1.80043 2.01160 2.08485 2.24258 Alpha virt. eigenvalues -- 2.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223427 0.400308 0.394108 -0.090747 0.002718 -0.000356 2 H 0.400308 0.463315 -0.018935 -0.001880 0.000059 0.001509 3 H 0.394108 -0.018935 0.463299 0.002520 -0.000054 0.000049 4 C -0.090747 -0.001880 0.002520 5.460232 0.386890 0.392963 5 H 0.002718 0.000059 -0.000054 0.386890 0.503328 -0.023033 6 H -0.000356 0.001509 0.000049 0.392963 -0.023033 0.474074 7 C -0.000137 0.000277 -0.000047 0.242487 -0.046079 -0.045492 8 H 0.002482 0.000362 -0.000015 -0.041988 0.003212 -0.001530 9 H 0.000336 0.000005 -0.000002 -0.045686 -0.001616 0.003034 10 C 0.528087 -0.054325 -0.050374 0.279725 -0.044239 -0.041686 11 H -0.039550 0.001984 -0.001330 -0.031009 -0.001101 0.001544 12 C -0.000032 -0.000013 0.000001 -0.076745 -0.001946 0.000325 13 C -0.000007 0.000000 0.000000 -0.015806 -0.003201 0.002064 14 H 0.000000 0.000000 0.000000 0.000220 0.000037 -0.000047 15 H -0.000003 0.000000 0.000000 -0.001482 0.001804 -0.000030 16 H -0.000001 0.000000 0.000000 0.002019 -0.000011 0.000013 7 8 9 10 11 12 1 C -0.000137 0.002482 0.000336 0.528087 -0.039550 -0.000032 2 H 0.000277 0.000362 0.000005 -0.054325 0.001984 -0.000013 3 H -0.000047 -0.000015 -0.000002 -0.050374 -0.001330 0.000001 4 C 0.242487 -0.041988 -0.045686 0.279725 -0.031009 -0.076745 5 H -0.046079 0.003212 -0.001616 -0.044239 -0.001101 -0.001946 6 H -0.045492 -0.001530 0.003034 -0.041686 0.001544 0.000325 7 C 5.457235 0.385636 0.384491 -0.090894 0.001093 0.264232 8 H 0.385636 0.493571 -0.023206 -0.002058 0.000086 -0.044230 9 H 0.384491 -0.023206 0.491105 0.001057 0.000360 -0.043709 10 C -0.090894 -0.002058 0.001057 5.295074 0.399420 0.005438 11 H 0.001093 0.000086 0.000360 0.399420 0.445579 -0.000045 12 C 0.264232 -0.044230 -0.043709 0.005438 -0.000045 5.297044 13 C -0.083840 0.002749 -0.000557 0.000146 0.000004 0.530332 14 H 0.002467 -0.000039 -0.000065 -0.000001 0.000000 -0.048899 15 H -0.002047 0.000041 0.000199 0.000110 -0.000002 -0.053896 16 H -0.030449 -0.001697 0.000634 -0.000032 0.000000 0.402133 13 14 15 16 1 C -0.000007 0.000000 -0.000003 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.015806 0.000220 -0.001482 0.002019 5 H -0.003201 0.000037 0.001804 -0.000011 6 H 0.002064 -0.000047 -0.000030 0.000013 7 C -0.083840 0.002467 -0.002047 -0.030449 8 H 0.002749 -0.000039 0.000041 -0.001697 9 H -0.000557 -0.000065 0.000199 0.000634 10 C 0.000146 -0.000001 0.000110 -0.000032 11 H 0.000004 0.000000 -0.000002 0.000000 12 C 0.530332 -0.048899 -0.053896 0.402133 13 C 5.245528 0.394823 0.399843 -0.039981 14 H 0.394823 0.459475 -0.018726 -0.001480 15 H 0.399843 -0.018726 0.461490 0.001870 16 H -0.039981 -0.001480 0.001870 0.442379 Mulliken charges: 1 1 C -0.420633 2 H 0.207333 3 H 0.210779 4 C -0.461714 5 H 0.223230 6 H 0.236598 7 C -0.438934 8 H 0.226625 9 H 0.233619 10 C -0.225447 11 H 0.222966 12 C -0.229990 13 C -0.432096 14 H 0.212234 15 H 0.210828 16 H 0.224602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002521 4 C -0.001886 7 C 0.021310 10 C -0.002481 12 C -0.005388 13 C -0.009034 Electronic spatial extent (au): = 815.1528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0329 Y= 0.1423 Z= 0.1594 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9996 YY= -38.7266 ZZ= -39.3392 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0222 YY= 0.2952 ZZ= -0.3175 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6747 YYY= 0.7159 ZZZ= 1.2675 XYY= -6.2993 XXY= 3.2021 XXZ= -2.2091 XZZ= 5.3814 YZZ= 0.2044 YYZ= 0.2088 XYZ= -2.3646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8016 YYYY= -140.2762 ZZZZ= -84.0760 XXXY= 8.9083 XXXZ= 24.7636 YYYX= -1.1526 YYYZ= -4.0668 ZZZX= -0.7235 ZZZY= -2.3961 XXYY= -177.2685 XXZZ= -171.4401 YYZZ= -38.8773 XXYZ= -7.6979 YYXZ= 1.7616 ZZXY= -0.7188 N-N= 2.164475178492D+02 E-N=-9.709979557278D+02 KE= 2.311452242193D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025042367 -0.031882527 -0.036634732 2 1 -0.003591896 0.002289484 0.003207255 3 1 -0.002054045 0.004151842 0.003610808 4 6 -0.022247577 0.019003669 -0.021324470 5 1 -0.002687875 -0.005994028 -0.002177192 6 1 0.000014731 -0.002351146 0.007894410 7 6 0.018361261 -0.015688751 0.016760023 8 1 -0.003069265 0.008792008 0.001391238 9 1 0.000583215 0.004789450 -0.010524290 10 6 -0.016001969 0.023662598 0.045083739 11 1 0.002314483 -0.001591186 -0.003436128 12 6 -0.008569375 -0.050175733 -0.005088020 13 6 0.003010195 0.051941312 -0.000629560 14 1 0.000143714 -0.005101730 -0.000280058 15 1 0.008074578 -0.005589743 0.002815620 16 1 0.000677459 0.003744480 -0.000668643 ------------------------------------------------------------------- Cartesian Forces: Max 0.051941312 RMS 0.017017155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043196206 RMS 0.011084521 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.73693160D-02 EMin= 2.36824111D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.19186861 RMS(Int)= 0.01090807 Iteration 2 RMS(Cart)= 0.01537182 RMS(Int)= 0.00067249 Iteration 3 RMS(Cart)= 0.00013832 RMS(Int)= 0.00066844 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00066844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00594 0.00594 2.02794 R2 2.02201 0.00205 0.00000 0.00506 0.00506 2.02707 R3 2.56096 -0.04320 0.00000 -0.07544 -0.07544 2.48552 R4 2.02201 0.00579 0.00000 0.01434 0.01434 2.03634 R5 2.02201 0.00808 0.00000 0.02001 0.02001 2.04202 R6 2.91018 0.00900 0.00000 0.02851 0.02851 2.93869 R7 2.91018 -0.01031 0.00000 -0.03264 -0.03264 2.87754 R8 2.02201 0.00895 0.00000 0.02216 0.02216 2.04417 R9 2.02201 0.01099 0.00000 0.02720 0.02720 2.04921 R10 2.91018 0.00345 0.00000 0.01091 0.01091 2.92109 R11 2.02201 0.00284 0.00000 0.00702 0.00702 2.02903 R12 2.56096 -0.03930 0.00000 -0.06863 -0.06863 2.49232 R13 2.02201 0.00262 0.00000 0.00649 0.00649 2.02850 R14 2.02201 0.00193 0.00000 0.00477 0.00477 2.02677 R15 2.02201 -0.00327 0.00000 -0.00811 -0.00811 2.01390 A1 2.09440 -0.00677 0.00000 -0.03578 -0.03578 2.05862 A2 2.09440 0.00260 0.00000 0.01371 0.01371 2.10811 A3 2.09440 0.00418 0.00000 0.02207 0.02207 2.11646 A4 1.91063 -0.00033 0.00000 -0.00943 -0.00957 1.90107 A5 1.91063 0.00128 0.00000 0.01391 0.01399 1.92463 A6 1.91063 -0.00297 0.00000 -0.01799 -0.01817 1.89246 A7 1.91063 -0.00073 0.00000 0.00108 0.00110 1.91173 A8 1.91063 -0.00113 0.00000 -0.00547 -0.00558 1.90505 A9 1.91063 0.00388 0.00000 0.01789 0.01787 1.92850 A10 1.91063 -0.01089 0.00000 -0.05041 -0.05001 1.86062 A11 1.91063 -0.00711 0.00000 -0.01104 -0.01400 1.89664 A12 1.91063 0.03448 0.00000 0.15164 0.15056 2.06119 A13 1.91063 0.00276 0.00000 -0.03372 -0.03572 1.87491 A14 1.91063 -0.00999 0.00000 -0.03911 -0.03806 1.87258 A15 1.91063 -0.00925 0.00000 -0.01736 -0.02058 1.89006 A16 2.09440 0.01277 0.00000 0.05111 0.05106 2.14545 A17 2.09440 -0.00312 0.00000 -0.00832 -0.00837 2.08602 A18 2.09440 -0.00965 0.00000 -0.04279 -0.04284 2.05156 A19 2.09440 0.03730 0.00000 0.14921 0.14911 2.24351 A20 2.09440 -0.02140 0.00000 -0.08915 -0.08925 2.00515 A21 2.09440 -0.01590 0.00000 -0.06007 -0.06017 2.03422 A22 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09354 A23 2.09440 0.00985 0.00000 0.05202 0.05199 2.14639 A24 2.09440 -0.00969 0.00000 -0.05120 -0.05123 2.04317 D1 0.00000 -0.00134 0.00000 -0.02711 -0.02722 -0.02722 D2 3.14159 -0.00058 0.00000 -0.00807 -0.00796 3.13363 D3 -3.14159 -0.00124 0.00000 -0.02531 -0.02542 3.11617 D4 0.00000 -0.00048 0.00000 -0.00627 -0.00616 -0.00616 D5 3.14159 -0.00419 0.00000 -0.05652 -0.05578 3.08581 D6 1.04720 0.00345 0.00000 0.02241 0.02266 1.06986 D7 -1.04720 -0.00197 0.00000 -0.04243 -0.04325 -1.09045 D8 -1.04720 -0.00425 0.00000 -0.05889 -0.05823 -1.10543 D9 3.14159 0.00339 0.00000 0.02004 0.02021 -3.12138 D10 1.04720 -0.00204 0.00000 -0.04480 -0.04570 1.00150 D11 1.04720 -0.00371 0.00000 -0.05397 -0.05332 0.99387 D12 -1.04720 0.00393 0.00000 0.02496 0.02512 -1.02208 D13 3.14159 -0.00150 0.00000 -0.03988 -0.04079 3.10080 D14 2.61799 -0.00192 0.00000 -0.02551 -0.02545 2.59255 D15 -0.52360 -0.00268 0.00000 -0.04455 -0.04435 -0.56794 D16 0.52360 0.00099 0.00000 0.00040 0.00024 0.52384 D17 -2.61799 0.00023 0.00000 -0.01865 -0.01866 -2.63665 D18 -1.57080 0.00020 0.00000 -0.00853 -0.00866 -1.57946 D19 1.57080 -0.00056 0.00000 -0.02758 -0.02756 1.54324 D20 0.52360 0.00274 0.00000 0.05071 0.05106 0.57466 D21 -2.61799 0.00162 0.00000 0.02273 0.02324 -2.59476 D22 2.61799 0.00440 0.00000 0.05788 0.05742 2.67541 D23 -0.52360 0.00328 0.00000 0.02990 0.02959 -0.49401 D24 -1.57080 -0.00400 0.00000 -0.01800 -0.01812 -1.58892 D25 1.57080 -0.00512 0.00000 -0.04599 -0.04595 1.52485 D26 -3.14159 -0.00092 0.00000 -0.02064 -0.02075 3.12084 D27 0.00000 -0.00013 0.00000 -0.00621 -0.00632 -0.00632 D28 0.00000 0.00020 0.00000 0.00735 0.00747 0.00747 D29 -3.14159 0.00099 0.00000 0.02178 0.02190 -3.11969 Item Value Threshold Converged? Maximum Force 0.043196 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.792945 0.001800 NO RMS Displacement 0.193860 0.001200 NO Predicted change in Energy=-1.537113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873340 0.723935 0.314266 2 1 0 -2.603286 0.919573 1.334280 3 1 0 -3.737148 1.221793 -0.081479 4 6 0 -0.914283 -0.804974 0.089701 5 1 0 -0.837235 -1.762988 -0.397605 6 1 0 -1.006459 -0.960147 1.155111 7 6 0 0.349862 0.051915 -0.203505 8 1 0 0.185819 1.014337 0.262290 9 1 0 0.417399 0.216193 -1.273255 10 6 0 -2.164681 -0.103272 -0.422955 11 1 0 -2.457511 -0.289846 -1.438981 12 6 0 1.716233 -0.472384 0.294049 13 6 0 2.125473 -1.721014 0.407598 14 1 0 3.118764 -1.929529 0.754295 15 1 0 1.514143 -2.556976 0.156237 16 1 0 2.424379 0.290425 0.556571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073141 0.000000 3 H 1.072680 1.838845 0.000000 4 C 2.495174 2.715837 3.479318 0.000000 5 H 3.292000 3.648903 4.173530 1.077587 0.000000 6 H 2.651112 2.472914 3.707651 1.080589 1.756165 7 C 3.332976 3.440741 4.252900 1.555085 2.177326 8 H 3.073351 2.989524 3.943461 2.133050 3.032431 9 H 3.688764 4.051977 4.437547 2.161898 2.501604 10 C 1.315280 2.080014 2.084479 1.522728 2.125421 11 H 2.067496 3.029013 2.401112 2.232438 2.424852 12 C 4.742970 4.655949 5.722816 2.659320 2.943508 13 C 5.565484 5.494780 6.577966 3.190659 3.070464 14 H 6.568090 6.418381 7.591632 4.239313 4.123656 15 H 5.480817 5.516103 6.473922 2.995194 2.542860 16 H 5.320945 5.126214 6.264101 3.544647 3.970526 6 7 8 9 10 6 H 0.000000 7 C 2.170188 0.000000 8 H 2.473307 1.081726 0.000000 9 H 3.050919 1.084395 1.746013 0.000000 10 C 2.136821 2.528867 2.691368 2.737189 0.000000 11 H 3.046993 3.086186 3.403294 2.923807 1.073717 12 C 2.896962 1.545775 2.133896 2.148848 3.963816 13 C 3.308579 2.582541 3.356415 3.081486 4.659650 14 H 4.256503 3.536993 4.184565 4.001557 5.712787 15 H 3.146593 2.879458 3.811819 3.307077 4.459807 16 H 3.700382 2.222211 2.371033 2.716936 4.708921 11 12 13 14 15 11 H 0.000000 12 C 4.522925 0.000000 13 C 5.144107 1.318881 0.000000 14 H 6.212396 2.074173 1.072523 0.000000 15 H 4.843412 2.098894 1.065710 1.823780 0.000000 16 H 5.305826 1.073436 2.038976 2.334408 3.016038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777628 0.260121 -0.392461 2 1 0 2.517423 0.625386 -1.367401 3 1 0 3.779836 0.421830 -0.045950 4 6 0 0.451022 -0.589433 -0.090697 5 1 0 0.103166 -1.515881 0.335781 6 1 0 0.417418 -0.665181 -1.168104 7 6 0 -0.448744 0.589951 0.375957 8 1 0 -0.015852 1.491202 -0.036939 9 1 0 -0.388650 0.666147 1.456000 10 6 0 1.891668 -0.367631 0.349808 11 1 0 2.176033 -0.731119 1.319283 12 6 0 -1.941009 0.570777 -0.026779 13 6 0 -2.735958 -0.469496 -0.185953 14 1 0 -3.764364 -0.321763 -0.452151 15 1 0 -2.409992 -1.474924 -0.049572 16 1 0 -2.382664 1.538577 -0.170196 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1470095 1.4855710 1.4204808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7303533936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 -0.034523 -0.001473 0.004194 Ang= -3.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722792. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686154615 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175258 -0.001495786 -0.002567814 2 1 -0.002244818 0.002016786 0.001491522 3 1 -0.000702363 0.001291002 0.002321628 4 6 0.000821705 0.002355823 -0.003710352 5 1 0.002722680 -0.005408644 0.000455560 6 1 0.001866435 -0.001528322 0.001666941 7 6 0.008592945 -0.003038505 0.005279941 8 1 0.000359297 0.002519218 -0.001536450 9 1 0.000341354 0.001774553 -0.001338478 10 6 0.004610892 0.000003024 0.003968506 11 1 0.002101664 -0.000716884 -0.001922866 12 6 -0.009958347 -0.003281796 -0.002227778 13 6 -0.003432464 0.008079531 -0.001280199 14 1 0.000237316 -0.002505203 0.000007900 15 1 -0.003567028 -0.005170766 -0.000233474 16 1 -0.001574009 0.005105970 -0.000374586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009958347 RMS 0.003328615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018249191 RMS 0.004196842 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.58D-03 DEPred=-1.54D-02 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0485D+00 Trust test= 5.58D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01235 0.01241 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03485 Eigenvalues --- 0.04223 0.05296 0.05378 0.08934 0.10036 Eigenvalues --- 0.12515 0.13322 0.15083 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16102 0.21176 0.21982 Eigenvalues --- 0.22028 0.25847 0.28275 0.28519 0.34451 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38521 Eigenvalues --- 0.52775 0.54863 RFO step: Lambda=-3.47052075D-03 EMin= 2.36164413D-03 Quartic linear search produced a step of -0.23826. Iteration 1 RMS(Cart)= 0.10910621 RMS(Int)= 0.00410460 Iteration 2 RMS(Cart)= 0.00609415 RMS(Int)= 0.00013895 Iteration 3 RMS(Cart)= 0.00002361 RMS(Int)= 0.00013823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00122 -0.00141 0.00459 0.00317 2.03111 R2 2.02707 0.00031 -0.00121 0.00242 0.00122 2.02829 R3 2.48552 0.00352 0.01797 -0.02275 -0.00477 2.48075 R4 2.03634 0.00480 -0.00342 0.01483 0.01141 2.04776 R5 2.04202 0.00170 -0.00477 0.01057 0.00580 2.04782 R6 2.93869 -0.00508 -0.00679 -0.00363 -0.01042 2.92827 R7 2.87754 -0.00355 0.00778 -0.02059 -0.01281 2.86472 R8 2.04417 0.00153 -0.00528 0.01097 0.00569 2.04985 R9 2.04921 0.00161 -0.00648 0.01293 0.00645 2.05566 R10 2.92109 -0.01825 -0.00260 -0.04448 -0.04708 2.87401 R11 2.02903 0.00137 -0.00167 0.00528 0.00360 2.03264 R12 2.49232 -0.00261 0.01635 -0.02886 -0.01251 2.47981 R13 2.02850 0.00250 -0.00155 0.00738 0.00583 2.03433 R14 2.02677 0.00071 -0.00114 0.00313 0.00200 2.02877 R15 2.01390 0.00616 0.00193 0.00962 0.01155 2.02545 A1 2.05862 -0.00396 0.00852 -0.02938 -0.02086 2.03776 A2 2.10811 0.00239 -0.00327 0.01532 0.01205 2.12016 A3 2.11646 0.00157 -0.00526 0.01405 0.00878 2.12525 A4 1.90107 -0.00130 0.00228 -0.01491 -0.01282 1.88825 A5 1.92463 -0.00102 -0.00333 -0.00814 -0.01151 1.91311 A6 1.89246 0.00268 0.00433 0.01317 0.01752 1.90998 A7 1.91173 0.00018 -0.00026 -0.00353 -0.00383 1.90791 A8 1.90505 0.00188 0.00133 0.01324 0.01457 1.91962 A9 1.92850 -0.00236 -0.00426 0.00029 -0.00392 1.92458 A10 1.86062 0.00624 0.01192 0.01896 0.03113 1.89175 A11 1.89664 0.00473 0.00334 -0.00283 0.00037 1.89700 A12 2.06119 -0.01699 -0.03587 -0.01382 -0.04964 2.01155 A13 1.87491 -0.00325 0.00851 -0.00462 0.00423 1.87914 A14 1.87258 0.00508 0.00907 0.01271 0.02208 1.89466 A15 1.89006 0.00493 0.00490 -0.00927 -0.00434 1.88572 A16 2.14545 0.00421 -0.01216 0.03121 0.01904 2.16449 A17 2.08602 0.00023 0.00199 0.00061 0.00260 2.08863 A18 2.05156 -0.00444 0.01021 -0.03172 -0.02152 2.03004 A19 2.24351 -0.00995 -0.03553 0.01524 -0.02049 2.22302 A20 2.00515 0.00016 0.02126 -0.03422 -0.01316 1.99199 A21 2.03422 0.00980 0.01434 0.01974 0.03387 2.06810 A22 2.09354 0.00293 0.00020 0.01352 0.01361 2.10715 A23 2.14639 -0.00096 -0.01239 0.01146 -0.00105 2.14534 A24 2.04317 -0.00196 0.01221 -0.02466 -0.01257 2.03060 D1 -0.02722 -0.00023 0.00649 0.00012 0.00667 -0.02054 D2 3.13363 -0.00012 0.00190 -0.00595 -0.00412 3.12952 D3 3.11617 0.00005 0.00606 0.00695 0.01307 3.12925 D4 -0.00616 0.00015 0.00147 0.00088 0.00228 -0.00388 D5 3.08581 0.00170 0.01329 0.07729 0.09053 -3.10684 D6 1.06986 -0.00006 -0.00540 0.07426 0.06883 1.13869 D7 -1.09045 0.00207 0.01031 0.09995 0.11019 -0.98026 D8 -1.10543 -0.00043 0.01387 0.05161 0.06552 -1.03991 D9 -3.12138 -0.00219 -0.00482 0.04858 0.04382 -3.07756 D10 1.00150 -0.00006 0.01089 0.07426 0.08518 1.08668 D11 0.99387 0.00053 0.01271 0.06594 0.07865 1.07252 D12 -1.02208 -0.00123 -0.00598 0.06291 0.05695 -0.96513 D13 3.10080 0.00090 0.00972 0.08860 0.09831 -3.08408 D14 2.59255 0.00003 0.00606 -0.04891 -0.04278 2.54977 D15 -0.56794 -0.00003 0.01057 -0.04263 -0.03209 -0.60003 D16 0.52384 -0.00102 -0.00006 -0.04611 -0.04615 0.47770 D17 -2.63665 -0.00107 0.00445 -0.03983 -0.03545 -2.67210 D18 -1.57946 -0.00097 0.00206 -0.05038 -0.04827 -1.62772 D19 1.54324 -0.00103 0.00657 -0.04410 -0.03758 1.50566 D20 0.57466 -0.00188 -0.01217 -0.15199 -0.16380 0.41086 D21 -2.59476 -0.00142 -0.00554 -0.11699 -0.12260 -2.71736 D22 2.67541 -0.00102 -0.01368 -0.12611 -0.13954 2.53588 D23 -0.49401 -0.00057 -0.00705 -0.09112 -0.09834 -0.59235 D24 -1.58892 0.00028 0.00432 -0.12962 -0.12526 -1.71418 D25 1.52485 0.00074 0.01095 -0.09462 -0.08407 1.44078 D26 3.12084 0.00016 0.00494 0.01798 0.02324 -3.13911 D27 -0.00632 -0.00083 0.00151 -0.00837 -0.00656 -0.01288 D28 0.00747 -0.00016 -0.00178 -0.01678 -0.01887 -0.01140 D29 -3.11969 -0.00116 -0.00522 -0.04314 -0.04866 3.11483 Item Value Threshold Converged? Maximum Force 0.018249 0.000450 NO RMS Force 0.004197 0.000300 NO Maximum Displacement 0.392738 0.001800 NO RMS Displacement 0.108596 0.001200 NO Predicted change in Energy=-2.045475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894462 0.658166 0.300615 2 1 0 -2.688052 0.860477 1.335845 3 1 0 -3.773889 1.112408 -0.114472 4 6 0 -0.850925 -0.768995 0.113072 5 1 0 -0.720583 -1.735364 -0.359570 6 1 0 -0.934695 -0.923943 1.182318 7 6 0 0.380988 0.123981 -0.180454 8 1 0 0.246206 1.071547 0.330041 9 1 0 0.417985 0.326757 -1.248555 10 6 0 -2.111897 -0.114706 -0.416032 11 1 0 -2.352149 -0.306564 -1.446779 12 6 0 1.721353 -0.462872 0.234325 13 6 0 2.019078 -1.730179 0.399611 14 1 0 3.006386 -2.027274 0.698827 15 1 0 1.306315 -2.518732 0.261922 16 1 0 2.486469 0.272334 0.415903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074819 0.000000 3 H 1.073324 1.829188 0.000000 4 C 2.499600 2.743244 3.483557 0.000000 5 H 3.300087 3.672023 4.182410 1.083627 0.000000 6 H 2.668549 2.506389 3.726850 1.083657 1.755468 7 C 3.353409 3.501513 4.271340 1.549572 2.168572 8 H 3.167892 3.109029 4.044802 2.153686 3.047784 9 H 3.671792 4.075714 4.413071 2.159822 2.517731 10 C 1.312754 2.086148 2.087814 1.515947 2.136697 11 H 2.068379 3.036085 2.410367 2.213741 2.426005 12 C 4.750459 4.733651 5.727202 2.593266 2.816912 13 C 5.464143 5.453907 6.473256 3.040213 2.842908 14 H 6.495396 6.416504 7.516062 4.099418 3.885320 15 H 5.266944 5.341099 6.255823 2.781622 2.260140 16 H 5.395977 5.288466 6.338699 3.509169 3.862303 6 7 8 9 10 6 H 0.000000 7 C 2.164790 0.000000 8 H 2.470401 1.084736 0.000000 9 H 3.050104 1.087807 1.753905 0.000000 10 C 2.143686 2.515341 2.743076 2.699682 0.000000 11 H 3.049997 3.042858 3.436237 2.848513 1.075625 12 C 2.857599 1.520861 2.130648 2.126314 3.903586 13 C 3.160289 2.541206 3.316260 3.083980 4.509986 14 H 4.121071 3.506245 4.166208 4.004195 5.576526 15 H 2.900450 2.834759 3.744138 3.341777 4.233572 16 H 3.704434 2.193331 2.380103 2.655562 4.689017 11 12 13 14 15 11 H 0.000000 12 C 4.409530 0.000000 13 C 4.954136 1.312260 0.000000 14 H 6.023152 2.077120 1.073580 0.000000 15 H 4.604096 2.097517 1.071823 1.822816 0.000000 16 H 5.216984 1.076522 2.056399 2.374564 3.034225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780119 0.154501 -0.392205 2 1 0 2.585784 0.385981 -1.423655 3 1 0 3.781486 0.315899 -0.041151 4 6 0 0.405724 -0.543985 -0.042392 5 1 0 0.005698 -1.406683 0.477204 6 1 0 0.371219 -0.744200 -1.106834 7 6 0 -0.460798 0.701277 0.273260 8 1 0 -0.064805 1.543794 -0.283521 9 1 0 -0.366967 0.931928 1.332184 10 6 0 1.838469 -0.311398 0.394915 11 1 0 2.067878 -0.543839 1.419762 12 6 0 -1.940478 0.560697 -0.048926 13 6 0 -2.632763 -0.549980 -0.144654 14 1 0 -3.679602 -0.525247 -0.381486 15 1 0 -2.198646 -1.520484 -0.008750 16 1 0 -2.443681 1.496180 -0.223735 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0170931 1.5361604 1.4605047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3721722418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998112 0.061359 0.002339 -0.001541 Ang= 7.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688802122 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002667701 0.001678698 0.001969679 2 1 -0.000956601 0.000405172 0.000272896 3 1 0.000137633 0.000768001 0.000603113 4 6 0.000071024 0.002478371 -0.001405642 5 1 -0.000262943 -0.000118668 0.000469726 6 1 0.000949962 -0.000296763 -0.000102389 7 6 0.002794998 -0.004707501 -0.000530645 8 1 -0.000807127 -0.000052292 -0.001717926 9 1 -0.000653205 0.002576933 0.000647227 10 6 0.002546378 -0.004834688 -0.000595453 11 1 0.001239785 0.000801559 -0.000863048 12 6 -0.003477121 0.007081639 0.002351071 13 6 0.000610862 -0.003853613 0.001814838 14 1 -0.000228770 -0.001116957 -0.000499323 15 1 -0.000082925 -0.000925811 -0.000435069 16 1 0.000785753 0.000115922 -0.001979057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081639 RMS 0.002006688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005873164 RMS 0.001322994 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.65D-03 DEPred=-2.05D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 8.4853D-01 1.2600D+00 Trust test= 1.29D+00 RLast= 4.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00249 0.01252 0.01307 Eigenvalues --- 0.02677 0.02682 0.02683 0.02739 0.03793 Eigenvalues --- 0.04213 0.05330 0.05413 0.08833 0.09642 Eigenvalues --- 0.12504 0.13025 0.15398 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16336 0.21461 0.21998 Eigenvalues --- 0.22163 0.24173 0.28184 0.28530 0.30561 Eigenvalues --- 0.37071 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37827 Eigenvalues --- 0.53928 0.56680 RFO step: Lambda=-1.93380158D-03 EMin= 1.92668751D-03 Quartic linear search produced a step of 0.16433. Iteration 1 RMS(Cart)= 0.14265997 RMS(Int)= 0.00868568 Iteration 2 RMS(Cart)= 0.01157161 RMS(Int)= 0.00012092 Iteration 3 RMS(Cart)= 0.00006905 RMS(Int)= 0.00010707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 0.00016 0.00052 0.00082 0.00135 2.03246 R2 2.02829 -0.00002 0.00020 0.00020 0.00040 2.02869 R3 2.48075 0.00531 -0.00078 0.00724 0.00645 2.48720 R4 2.04776 -0.00013 0.00188 0.00067 0.00255 2.05031 R5 2.04782 -0.00013 0.00095 0.00068 0.00163 2.04945 R6 2.92827 -0.00128 -0.00171 -0.00411 -0.00582 2.92245 R7 2.86472 -0.00124 -0.00211 -0.00653 -0.00863 2.85609 R8 2.04985 -0.00075 0.00093 -0.00104 -0.00010 2.04975 R9 2.05566 -0.00018 0.00106 0.00088 0.00193 2.05759 R10 2.87401 -0.00227 -0.00774 -0.00998 -0.01772 2.85629 R11 2.03264 0.00041 0.00059 0.00162 0.00221 2.03485 R12 2.47981 0.00587 -0.00206 0.00834 0.00628 2.48610 R13 2.03433 0.00030 0.00096 0.00139 0.00234 2.03668 R14 2.02877 -0.00004 0.00033 0.00016 0.00049 2.02926 R15 2.02545 0.00079 0.00190 0.00242 0.00432 2.02978 A1 2.03776 -0.00126 -0.00343 -0.01050 -0.01394 2.02382 A2 2.12016 0.00083 0.00198 0.00650 0.00847 2.12863 A3 2.12525 0.00043 0.00144 0.00406 0.00549 2.13074 A4 1.88825 -0.00010 -0.00211 -0.00635 -0.00852 1.87973 A5 1.91311 -0.00053 -0.00189 -0.00578 -0.00769 1.90542 A6 1.90998 -0.00020 0.00288 -0.00128 0.00162 1.91160 A7 1.90791 -0.00030 -0.00063 -0.00003 -0.00073 1.90717 A8 1.91962 0.00009 0.00239 0.00609 0.00845 1.92808 A9 1.92458 0.00101 -0.00064 0.00706 0.00640 1.93098 A10 1.89175 0.00071 0.00512 -0.00137 0.00383 1.89558 A11 1.89700 0.00073 0.00006 0.00534 0.00531 1.90231 A12 2.01155 -0.00273 -0.00816 -0.00592 -0.01407 1.99749 A13 1.87914 -0.00156 0.00070 -0.02144 -0.02079 1.85835 A14 1.89466 0.00112 0.00363 0.00495 0.00866 1.90332 A15 1.88572 0.00174 -0.00071 0.01688 0.01607 1.90178 A16 2.16449 0.00102 0.00313 0.00764 0.01053 2.17502 A17 2.08863 0.00013 0.00043 0.00138 0.00157 2.09019 A18 2.03004 -0.00115 -0.00354 -0.00931 -0.01308 2.01696 A19 2.22302 -0.00255 -0.00337 -0.00728 -0.01104 2.21199 A20 1.99199 0.00125 -0.00216 0.00237 -0.00018 1.99182 A21 2.06810 0.00130 0.00557 0.00554 0.01071 2.07881 A22 2.10715 0.00124 0.00224 0.00888 0.01100 2.11815 A23 2.14534 -0.00014 -0.00017 0.00101 0.00073 2.14607 A24 2.03060 -0.00108 -0.00207 -0.00950 -0.01168 2.01892 D1 -0.02054 -0.00053 0.00110 -0.03045 -0.02944 -0.04998 D2 3.12952 0.00007 -0.00068 0.01320 0.01260 -3.14107 D3 3.12925 -0.00075 0.00215 -0.03897 -0.03690 3.09234 D4 -0.00388 -0.00016 0.00038 0.00468 0.00514 0.00126 D5 -3.10684 -0.00041 0.01488 -0.07588 -0.06100 3.11535 D6 1.13869 0.00066 0.01131 -0.05258 -0.04128 1.09741 D7 -0.98026 -0.00029 0.01811 -0.07453 -0.05648 -1.03674 D8 -1.03991 -0.00103 0.01077 -0.08703 -0.07622 -1.11613 D9 -3.07756 0.00004 0.00720 -0.06373 -0.05650 -3.13406 D10 1.08668 -0.00091 0.01400 -0.08569 -0.07171 1.01497 D11 1.07252 -0.00046 0.01292 -0.07505 -0.06210 1.01043 D12 -0.96513 0.00060 0.00936 -0.05175 -0.04238 -1.00751 D13 -3.08408 -0.00034 0.01616 -0.07371 -0.05758 3.14152 D14 2.54977 -0.00041 -0.00703 -0.13639 -0.14347 2.40629 D15 -0.60003 -0.00098 -0.00527 -0.17866 -0.18387 -0.78390 D16 0.47770 -0.00022 -0.00758 -0.13151 -0.13913 0.33856 D17 -2.67210 -0.00079 -0.00583 -0.17378 -0.17953 -2.85163 D18 -1.62772 -0.00056 -0.00793 -0.13992 -0.14793 -1.77566 D19 1.50566 -0.00113 -0.00617 -0.18219 -0.18833 1.31733 D20 0.41086 -0.00010 -0.02692 -0.10693 -0.13384 0.27702 D21 -2.71736 -0.00087 -0.02015 -0.16418 -0.18426 -2.90162 D22 2.53588 -0.00020 -0.02293 -0.10900 -0.13199 2.40388 D23 -0.59235 -0.00097 -0.01616 -0.16625 -0.18241 -0.77476 D24 -1.71418 -0.00051 -0.02058 -0.12262 -0.14324 -1.85743 D25 1.44078 -0.00128 -0.01381 -0.17987 -0.19366 1.24712 D26 -3.13911 -0.00083 0.00382 -0.04593 -0.04215 3.10193 D27 -0.01288 0.00000 -0.00108 -0.01481 -0.01593 -0.02881 D28 -0.01140 -0.00003 -0.00310 0.01349 0.01043 -0.00097 D29 3.11483 0.00079 -0.00800 0.04461 0.03665 -3.13170 Item Value Threshold Converged? Maximum Force 0.005873 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.500679 0.001800 NO RMS Displacement 0.142980 0.001200 NO Predicted change in Energy=-1.403336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932295 0.569363 0.364017 2 1 0 -2.800248 0.611582 1.430577 3 1 0 -3.796748 1.074908 -0.022793 4 6 0 -0.820093 -0.742405 0.056291 5 1 0 -0.709731 -1.697487 -0.446513 6 1 0 -0.870060 -0.934858 1.122431 7 6 0 0.415723 0.136690 -0.246351 8 1 0 0.283678 1.098057 0.238283 9 1 0 0.457194 0.333426 -1.316458 10 6 0 -2.084940 -0.064809 -0.418361 11 1 0 -2.251349 -0.084148 -1.482043 12 6 0 1.731963 -0.461441 0.194487 13 6 0 1.956504 -1.716314 0.519513 14 1 0 2.938980 -2.057010 0.787459 15 1 0 1.186252 -2.464894 0.526870 16 1 0 2.553301 0.236380 0.199209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075532 0.000000 3 H 1.073535 1.822078 0.000000 4 C 2.505360 2.764590 3.488461 0.000000 5 H 3.276486 3.636692 4.170778 1.084976 0.000000 6 H 2.662834 2.492399 3.730442 1.084522 1.751826 7 C 3.430595 3.657879 4.321475 1.546494 2.161231 8 H 3.261566 3.341979 4.088836 2.153772 3.044811 9 H 3.790554 4.270188 4.507704 2.161785 2.498625 10 C 1.316169 2.094694 2.094211 1.511379 2.134861 11 H 2.073331 3.044452 2.420967 2.201879 2.460035 12 C 4.779812 4.818738 5.742320 2.571193 2.810794 13 C 5.398968 5.373623 6.417548 2.978685 2.835907 14 H 6.445852 6.361896 7.472313 4.048880 3.868467 15 H 5.118170 5.116011 6.136988 2.685858 2.265201 16 H 5.498164 5.506135 6.409020 3.515428 3.847620 6 7 8 9 10 6 H 0.000000 7 C 2.162179 0.000000 8 H 2.499114 1.084680 0.000000 9 H 3.052593 1.088831 1.741260 0.000000 10 C 2.146382 2.514657 2.719152 2.725365 0.000000 11 H 3.068379 2.947707 3.283823 2.745541 1.076794 12 C 2.802808 1.511486 2.128728 2.130682 3.886084 13 C 2.993935 2.528671 3.286049 3.133712 4.465461 14 H 3.985000 3.499702 4.160128 4.037315 5.537385 15 H 2.631373 2.821316 3.686806 3.429282 4.165880 16 H 3.734105 2.185795 2.428003 2.588499 4.688857 11 12 13 14 15 11 H 0.000000 12 C 4.338189 0.000000 13 C 4.937228 1.315586 0.000000 14 H 5.998529 2.086707 1.073838 0.000000 15 H 4.639050 2.102879 1.074111 1.818333 0.000000 16 H 5.100393 1.077762 2.066828 2.398838 3.045171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783182 -0.045202 -0.456989 2 1 0 2.606200 -0.288467 -1.489592 3 1 0 3.782616 0.259681 -0.210706 4 6 0 0.393453 -0.480630 0.156550 5 1 0 0.026588 -1.155593 0.922715 6 1 0 0.317577 -0.991712 -0.796983 7 6 0 -0.493223 0.786126 0.128712 8 1 0 -0.102735 1.465529 -0.621264 9 1 0 -0.407724 1.299637 1.085033 10 6 0 1.831268 -0.118112 0.449017 11 1 0 2.047728 0.134268 1.473192 12 6 0 -1.953494 0.521384 -0.157836 13 6 0 -2.570645 -0.638592 -0.091909 14 1 0 -3.624556 -0.722389 -0.280000 15 1 0 -2.068481 -1.554270 0.159248 16 1 0 -2.520461 1.403474 -0.406906 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6246575 1.5481884 1.4749150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6790583748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990423 0.138013 0.000627 -0.003874 Ang= 15.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690136885 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699676 -0.000268900 0.001025611 2 1 0.000531088 -0.000251117 -0.000531861 3 1 -0.000084940 -0.000672436 -0.000502990 4 6 -0.001022115 -0.000432260 0.000025599 5 1 -0.000497659 0.000202997 -0.000075442 6 1 -0.000158273 0.000838525 -0.000393514 7 6 -0.002449467 -0.001127691 0.000723983 8 1 -0.000537931 0.000048701 0.000527585 9 1 0.000754170 0.000109038 0.000660452 10 6 0.001260109 0.001263130 -0.000159301 11 1 -0.000104029 0.000331989 0.000103272 12 6 0.002307221 0.001601447 -0.003349458 13 6 0.000251508 -0.002264037 0.000783420 14 1 -0.000225570 0.000695328 0.000669711 15 1 0.000561730 0.001087457 0.000185438 16 1 0.000113834 -0.001162170 0.000307496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349458 RMS 0.000989215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142791 RMS 0.000729960 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.33D-03 DEPred=-1.40D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.4270D+00 1.8110D+00 Trust test= 9.51D-01 RLast= 6.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00233 0.00251 0.01267 0.01638 Eigenvalues --- 0.02678 0.02681 0.02700 0.03012 0.03904 Eigenvalues --- 0.04179 0.05324 0.05425 0.08894 0.09602 Eigenvalues --- 0.12559 0.13022 0.15747 0.15999 0.16000 Eigenvalues --- 0.16006 0.16021 0.16341 0.21542 0.21955 Eigenvalues --- 0.22149 0.25405 0.28121 0.28494 0.32754 Eigenvalues --- 0.37083 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37427 0.38683 Eigenvalues --- 0.54292 0.55279 RFO step: Lambda=-1.16791231D-03 EMin= 1.35258718D-03 Quartic linear search produced a step of 0.28461. Iteration 1 RMS(Cart)= 0.15015272 RMS(Int)= 0.01176857 Iteration 2 RMS(Cart)= 0.01682091 RMS(Int)= 0.00016869 Iteration 3 RMS(Cart)= 0.00022988 RMS(Int)= 0.00010227 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 -0.00047 0.00038 -0.00077 -0.00039 2.03207 R2 2.02869 -0.00007 0.00011 0.00010 0.00021 2.02890 R3 2.48720 -0.00042 0.00184 -0.00270 -0.00086 2.48634 R4 2.05031 -0.00019 0.00073 0.00118 0.00191 2.05221 R5 2.04945 -0.00053 0.00047 -0.00027 0.00020 2.04965 R6 2.92245 -0.00006 -0.00166 -0.00101 -0.00266 2.91979 R7 2.85609 -0.00055 -0.00246 -0.00510 -0.00756 2.84853 R8 2.04975 0.00034 -0.00003 0.00214 0.00211 2.05186 R9 2.05759 -0.00060 0.00055 -0.00019 0.00037 2.05796 R10 2.85629 0.00223 -0.00504 0.00245 -0.00260 2.85370 R11 2.03485 -0.00009 0.00063 0.00050 0.00112 2.03597 R12 2.48610 0.00096 0.00179 -0.00049 0.00129 2.48739 R13 2.03668 -0.00066 0.00067 -0.00096 -0.00029 2.03639 R14 2.02926 -0.00026 0.00014 -0.00038 -0.00024 2.02902 R15 2.02978 -0.00116 0.00123 -0.00205 -0.00082 2.02896 A1 2.02382 0.00085 -0.00397 0.00131 -0.00268 2.02114 A2 2.12863 -0.00042 0.00241 -0.00045 0.00194 2.13057 A3 2.13074 -0.00043 0.00156 -0.00087 0.00067 2.13140 A4 1.87973 0.00027 -0.00242 0.00263 0.00020 1.87994 A5 1.90542 0.00001 -0.00219 -0.00065 -0.00284 1.90258 A6 1.91160 -0.00022 0.00046 -0.00150 -0.00104 1.91056 A7 1.90717 0.00012 -0.00021 0.00116 0.00092 1.90810 A8 1.92808 -0.00034 0.00241 -0.00201 0.00039 1.92847 A9 1.93098 0.00016 0.00182 0.00044 0.00225 1.93324 A10 1.89558 -0.00111 0.00109 -0.00237 -0.00132 1.89426 A11 1.90231 -0.00051 0.00151 -0.00131 0.00022 1.90253 A12 1.99749 0.00314 -0.00400 0.01446 0.01044 2.00793 A13 1.85835 0.00048 -0.00592 -0.00401 -0.00994 1.84842 A14 1.90332 -0.00070 0.00247 0.00100 0.00344 1.90676 A15 1.90178 -0.00146 0.00457 -0.00899 -0.00442 1.89736 A16 2.17502 -0.00032 0.00300 0.00312 0.00592 2.18094 A17 2.09019 -0.00010 0.00045 -0.00005 0.00020 2.09039 A18 2.01696 0.00045 -0.00372 -0.00134 -0.00525 2.01171 A19 2.21199 0.00081 -0.00314 0.00547 0.00192 2.21390 A20 1.99182 0.00063 -0.00005 0.00175 0.00129 1.99311 A21 2.07881 -0.00141 0.00305 -0.00532 -0.00268 2.07613 A22 2.11815 -0.00042 0.00313 -0.00036 0.00262 2.12077 A23 2.14607 -0.00011 0.00021 0.00081 0.00087 2.14694 A24 2.01892 0.00053 -0.00332 -0.00012 -0.00360 2.01532 D1 -0.04998 0.00040 -0.00838 0.02461 0.01623 -0.03375 D2 -3.14107 -0.00018 0.00359 -0.01850 -0.01491 3.12721 D3 3.09234 0.00077 -0.01050 0.03909 0.02859 3.12093 D4 0.00126 0.00019 0.00146 -0.00402 -0.00256 -0.00130 D5 3.11535 -0.00048 -0.01736 -0.01375 -0.03112 3.08422 D6 1.09741 -0.00017 -0.01175 -0.00700 -0.01875 1.07866 D7 -1.03674 -0.00007 -0.01608 -0.00437 -0.02045 -1.05719 D8 -1.11613 -0.00008 -0.02169 -0.01029 -0.03198 -1.14811 D9 -3.13406 0.00023 -0.01608 -0.00354 -0.01962 3.12951 D10 1.01497 0.00033 -0.02041 -0.00090 -0.02131 0.99366 D11 1.01043 -0.00032 -0.01767 -0.01175 -0.02942 0.98101 D12 -1.00751 0.00000 -0.01206 -0.00500 -0.01705 -1.02456 D13 3.14152 0.00010 -0.01639 -0.00236 -0.01875 3.12277 D14 2.40629 -0.00068 -0.04083 -0.14307 -0.18391 2.22238 D15 -0.78390 -0.00013 -0.05233 -0.10156 -0.15389 -0.93779 D16 0.33856 -0.00067 -0.03960 -0.14416 -0.18375 0.15481 D17 -2.85163 -0.00012 -0.05110 -0.10265 -0.15374 -3.00537 D18 -1.77566 -0.00071 -0.04210 -0.14457 -0.18668 -1.96234 D19 1.31733 -0.00016 -0.05360 -0.10306 -0.15666 1.16067 D20 0.27702 -0.00083 -0.03809 -0.19174 -0.22989 0.04713 D21 -2.90162 -0.00005 -0.05244 -0.13050 -0.18292 -3.08455 D22 2.40388 -0.00062 -0.03757 -0.18410 -0.22170 2.18219 D23 -0.77476 0.00015 -0.05192 -0.12286 -0.17473 -0.94949 D24 -1.85743 -0.00124 -0.04077 -0.19328 -0.23407 -2.09150 D25 1.24712 -0.00047 -0.05512 -0.13204 -0.18711 1.06001 D26 3.10193 0.00114 -0.01200 0.05866 0.04660 -3.13466 D27 -0.02881 0.00017 -0.00453 0.02077 0.01619 -0.01262 D28 -0.00097 0.00030 0.00297 -0.00546 -0.00244 -0.00341 D29 -3.13170 -0.00068 0.01043 -0.04335 -0.03286 3.11863 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.591526 0.001800 NO RMS Displacement 0.155627 0.001200 NO Predicted change in Energy=-8.827130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973875 0.481966 0.406779 2 1 0 -2.908378 0.337836 1.470389 3 1 0 -3.839107 1.014569 0.059748 4 6 0 -0.808674 -0.710592 -0.000396 5 1 0 -0.740197 -1.648590 -0.543384 6 1 0 -0.841392 -0.943822 1.058354 7 6 0 0.448529 0.136585 -0.298753 8 1 0 0.345154 1.095251 0.200480 9 1 0 0.482742 0.357291 -1.364630 10 6 0 -2.058172 0.021728 -0.418312 11 1 0 -2.167719 0.175945 -1.478965 12 6 0 1.757699 -0.497389 0.106943 13 6 0 1.926895 -1.693099 0.630604 14 1 0 2.901894 -2.057519 0.894090 15 1 0 1.112391 -2.360607 0.839892 16 1 0 2.620338 0.127489 -0.056220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075327 0.000000 3 H 1.073649 1.820475 0.000000 4 C 2.505211 2.769687 3.487595 0.000000 5 H 3.229767 3.564011 4.130305 1.085985 0.000000 6 H 2.646678 2.466749 3.717364 1.084628 1.752855 7 C 3.511397 3.799893 4.391264 1.545084 2.158648 8 H 3.381513 3.573767 4.187404 2.152380 3.043022 9 H 3.886081 4.420113 4.597743 2.160848 2.488691 10 C 1.315715 2.095224 2.094278 1.507379 2.131352 11 H 2.073539 3.045237 2.421666 2.195248 2.498411 12 C 4.841160 4.932429 5.797627 2.577450 2.826247 13 C 5.366428 5.311289 6.395632 2.974360 2.914379 14 H 6.419588 6.311030 7.454860 4.047546 3.936798 15 H 4.996536 4.883206 6.042993 2.668168 2.419194 16 H 5.624522 5.739467 6.521103 3.530386 3.832099 6 7 8 9 10 6 H 0.000000 7 C 2.161692 0.000000 8 H 2.510310 1.085799 0.000000 9 H 3.052388 1.089025 1.735824 0.000000 10 C 2.143217 2.512178 2.703947 2.732099 0.000000 11 H 3.074248 2.870401 3.159143 2.659116 1.077390 12 C 2.803526 1.510112 2.130853 2.126387 3.886676 13 C 2.899620 2.529231 3.234471 3.204783 4.463363 14 H 3.908900 3.500852 4.118005 4.097001 5.536056 15 H 2.423277 2.823684 3.597284 3.555747 4.160656 16 H 3.791248 2.185329 2.485744 2.516757 4.693693 11 12 13 14 15 11 H 0.000000 12 C 4.286886 0.000000 13 C 4.970861 1.316271 0.000000 14 H 6.026667 2.088729 1.073709 0.000000 15 H 4.750822 2.103620 1.073678 1.815798 0.000000 16 H 4.995202 1.077609 2.065704 2.399296 3.044264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.796213 -0.249336 -0.423158 2 1 0 2.629317 -0.927584 -1.240749 3 1 0 3.799178 0.119392 -0.319122 4 6 0 0.401953 -0.362418 0.305409 5 1 0 0.089598 -0.785410 1.255607 6 1 0 0.302488 -1.135668 -0.448652 7 6 0 -0.527419 0.819943 -0.048960 8 1 0 -0.173127 1.273473 -0.969692 9 1 0 -0.432684 1.587641 0.717617 10 6 0 1.834592 0.095418 0.406019 11 1 0 2.046298 0.767709 1.220865 12 6 0 -1.987017 0.463006 -0.199317 13 6 0 -2.533747 -0.719637 -0.012202 14 1 0 -3.586542 -0.879330 -0.149936 15 1 0 -1.967799 -1.587976 0.267930 16 1 0 -2.614179 1.285885 -0.500615 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3946004 1.5491899 1.4624216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5228183424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991121 0.132878 -0.000685 -0.004716 Ang= 15.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690827328 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001508404 -0.000362071 0.001333897 2 1 0.001091978 0.000201152 -0.000470772 3 1 0.000341181 -0.000218610 -0.000799656 4 6 0.001609568 -0.001183734 0.000735296 5 1 0.000178416 0.000009340 0.000042787 6 1 -0.001039872 0.000885942 -0.000424960 7 6 -0.002403707 0.000457097 -0.001938470 8 1 0.000575188 -0.000130048 0.001357290 9 1 0.000285822 -0.000705380 0.000453768 10 6 -0.000568366 0.000318257 -0.000815403 11 1 -0.000131645 0.000634117 0.000397780 12 6 0.001690433 0.000834631 0.000620749 13 6 -0.000409227 -0.001096618 0.002008822 14 1 0.000259079 0.000739268 -0.000645284 15 1 0.000105846 0.000571211 -0.001242537 16 1 -0.000076290 -0.000954553 -0.000613307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403707 RMS 0.000924131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356022 RMS 0.000520687 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.90D-04 DEPred=-8.83D-04 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 2.4000D+00 1.9910D+00 Trust test= 7.82D-01 RLast= 6.64D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00160 0.00231 0.00316 0.01268 0.01670 Eigenvalues --- 0.02677 0.02682 0.02714 0.03243 0.03907 Eigenvalues --- 0.04156 0.05366 0.05408 0.08912 0.09690 Eigenvalues --- 0.12615 0.13115 0.15734 0.15987 0.16000 Eigenvalues --- 0.16000 0.16020 0.16271 0.21533 0.21845 Eigenvalues --- 0.22195 0.25017 0.28254 0.28473 0.31695 Eigenvalues --- 0.37011 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38024 Eigenvalues --- 0.54209 0.55263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.75707685D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01402 -0.01402 Iteration 1 RMS(Cart)= 0.05692444 RMS(Int)= 0.00122983 Iteration 2 RMS(Cart)= 0.00160758 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 -0.00043 -0.00001 -0.00108 -0.00108 2.03099 R2 2.02890 -0.00012 0.00000 -0.00020 -0.00020 2.02870 R3 2.48634 -0.00004 -0.00001 -0.00145 -0.00146 2.48488 R4 2.05221 -0.00002 0.00003 0.00085 0.00087 2.05309 R5 2.04965 -0.00057 0.00000 -0.00111 -0.00111 2.04854 R6 2.91979 -0.00013 -0.00004 -0.00084 -0.00088 2.91891 R7 2.84853 0.00102 -0.00011 0.00156 0.00146 2.84999 R8 2.05186 0.00045 0.00003 0.00212 0.00215 2.05401 R9 2.05796 -0.00058 0.00001 -0.00099 -0.00098 2.05698 R10 2.85370 0.00136 -0.00004 0.00315 0.00311 2.85681 R11 2.03597 -0.00029 0.00002 -0.00042 -0.00040 2.03557 R12 2.48739 -0.00015 0.00002 -0.00148 -0.00146 2.48593 R13 2.03639 -0.00052 0.00000 -0.00124 -0.00124 2.03514 R14 2.02902 -0.00017 0.00000 -0.00040 -0.00040 2.02861 R15 2.02896 -0.00068 -0.00001 -0.00177 -0.00178 2.02718 A1 2.02114 0.00121 -0.00004 0.00622 0.00614 2.02729 A2 2.13057 -0.00061 0.00003 -0.00303 -0.00304 2.12753 A3 2.13140 -0.00059 0.00001 -0.00301 -0.00304 2.12836 A4 1.87994 0.00025 0.00000 0.00334 0.00333 1.88327 A5 1.90258 -0.00031 -0.00004 -0.00076 -0.00081 1.90177 A6 1.91056 0.00008 -0.00001 0.00115 0.00114 1.91170 A7 1.90810 0.00050 0.00001 0.00423 0.00424 1.91233 A8 1.92847 -0.00090 0.00001 -0.00910 -0.00909 1.91938 A9 1.93324 0.00038 0.00003 0.00129 0.00132 1.93456 A10 1.89426 -0.00008 -0.00002 0.00071 0.00070 1.89496 A11 1.90253 -0.00026 0.00000 -0.00031 -0.00029 1.90223 A12 2.00793 0.00109 0.00015 0.00605 0.00621 2.01414 A13 1.84842 0.00066 -0.00014 0.00663 0.00647 1.85489 A14 1.90676 -0.00080 0.00005 -0.00634 -0.00630 1.90046 A15 1.89736 -0.00062 -0.00006 -0.00655 -0.00662 1.89074 A16 2.18094 -0.00059 0.00008 -0.00050 -0.00042 2.18052 A17 2.09039 -0.00020 0.00000 -0.00179 -0.00179 2.08860 A18 2.01171 0.00078 -0.00007 0.00235 0.00227 2.01397 A19 2.21390 -0.00004 0.00003 0.00177 0.00173 2.21564 A20 1.99311 0.00045 0.00002 0.00122 0.00117 1.99429 A21 2.07613 -0.00040 -0.00004 -0.00281 -0.00291 2.07322 A22 2.12077 -0.00076 0.00004 -0.00400 -0.00411 2.11667 A23 2.14694 -0.00037 0.00001 -0.00130 -0.00143 2.14551 A24 2.01532 0.00115 -0.00005 0.00581 0.00562 2.02094 D1 -0.03375 0.00058 0.00023 0.02351 0.02373 -0.01002 D2 3.12721 0.00059 -0.00021 0.01978 0.01957 -3.13641 D3 3.12093 0.00006 0.00040 0.00701 0.00741 3.12834 D4 -0.00130 0.00008 -0.00004 0.00329 0.00325 0.00195 D5 3.08422 0.00040 -0.00044 0.07381 0.07337 -3.12559 D6 1.07866 -0.00020 -0.00026 0.06576 0.06549 1.14415 D7 -1.05719 0.00005 -0.00029 0.07031 0.07002 -0.98717 D8 -1.14811 0.00082 -0.00045 0.07981 0.07936 -1.06875 D9 3.12951 0.00022 -0.00028 0.07175 0.07148 -3.08220 D10 0.99366 0.00047 -0.00030 0.07630 0.07601 1.06966 D11 0.98101 0.00027 -0.00041 0.07207 0.07166 1.05266 D12 -1.02456 -0.00034 -0.00024 0.06402 0.06378 -0.96078 D13 3.12277 -0.00008 -0.00026 0.06857 0.06831 -3.09211 D14 2.22238 -0.00009 -0.00258 -0.06836 -0.07094 2.15144 D15 -0.93779 -0.00011 -0.00216 -0.06482 -0.06698 -1.00477 D16 0.15481 0.00010 -0.00258 -0.06767 -0.07025 0.08456 D17 -3.00537 0.00007 -0.00216 -0.06413 -0.06628 -3.07165 D18 -1.96234 -0.00018 -0.00262 -0.06775 -0.07037 -2.03271 D19 1.16067 -0.00021 -0.00220 -0.06421 -0.06641 1.09426 D20 0.04713 0.00008 -0.00322 -0.05334 -0.05656 -0.00943 D21 -3.08455 -0.00029 -0.00256 -0.07425 -0.07682 3.12182 D22 2.18219 0.00012 -0.00311 -0.05303 -0.05614 2.12605 D23 -0.94949 -0.00025 -0.00245 -0.07393 -0.07640 -1.02589 D24 -2.09150 0.00014 -0.00328 -0.05213 -0.05540 -2.14690 D25 1.06001 -0.00023 -0.00262 -0.07304 -0.07566 0.98435 D26 -3.13466 -0.00048 0.00065 -0.01716 -0.01650 3.13203 D27 -0.01262 0.00058 0.00023 0.01582 0.01606 0.00344 D28 -0.00341 -0.00008 -0.00003 0.00465 0.00460 0.00120 D29 3.11863 0.00098 -0.00046 0.03763 0.03716 -3.12740 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.193569 0.001800 NO RMS Displacement 0.056899 0.001200 NO Predicted change in Energy=-1.724055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010555 0.456732 0.378462 2 1 0 -2.976552 0.300767 1.441297 3 1 0 -3.871082 0.978016 0.003963 4 6 0 -0.808006 -0.686662 0.037501 5 1 0 -0.735368 -1.641723 -0.475288 6 1 0 -0.862037 -0.883326 1.102186 7 6 0 0.455632 0.146240 -0.271276 8 1 0 0.383935 1.093123 0.257593 9 1 0 0.468978 0.389572 -1.332151 10 6 0 -2.051322 0.036178 -0.416573 11 1 0 -2.119909 0.216184 -1.476387 12 6 0 1.769311 -0.513294 0.081827 13 6 0 1.937701 -1.699601 0.624828 14 1 0 2.918602 -2.084374 0.830202 15 1 0 1.120142 -2.345908 0.879087 16 1 0 2.638660 0.075117 -0.158652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074755 0.000000 3 H 1.073542 1.823397 0.000000 4 C 2.504961 2.765547 3.486361 0.000000 5 H 3.210744 3.531214 4.114051 1.086448 0.000000 6 H 2.633564 2.447089 3.704731 1.084043 1.754888 7 C 3.540201 3.838838 4.414529 1.544620 2.157988 8 H 3.455745 3.649912 4.264124 2.153324 3.044559 9 H 3.877868 4.423977 4.579038 2.159841 2.512135 10 C 1.314943 2.092305 2.091755 1.508150 2.133198 11 H 2.071613 3.042017 2.416285 2.197289 2.524078 12 C 4.886314 5.003406 5.834732 2.583522 2.803060 13 C 5.403306 5.368238 6.426280 2.984947 2.891177 14 H 6.466544 6.388676 7.494045 4.058273 3.905348 15 H 5.016779 4.909569 6.060250 2.679387 2.402733 16 H 5.687509 5.843061 6.574071 3.535292 3.798929 6 7 8 9 10 6 H 0.000000 7 C 2.163945 0.000000 8 H 2.484378 1.086937 0.000000 9 H 3.052517 1.088505 1.740546 0.000000 10 C 2.136940 2.513572 2.738998 2.704640 0.000000 11 H 3.072491 2.844397 3.169376 2.598692 1.077178 12 C 2.846410 1.511760 2.128553 2.122584 3.891986 13 C 2.955117 2.531138 3.216887 3.217384 4.473226 14 H 3.976145 3.500730 4.104742 4.098394 5.545388 15 H 2.473450 2.824130 3.571441 3.577210 4.172679 16 H 3.842292 2.187087 2.508661 2.486665 4.697229 11 12 13 14 15 11 H 0.000000 12 C 4.252787 0.000000 13 C 4.954749 1.315496 0.000000 14 H 5.999959 2.085480 1.073496 0.000000 15 H 4.755050 2.101313 1.072737 1.818034 0.000000 16 H 4.939666 1.076952 2.062719 2.391569 3.040421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826401 -0.258485 -0.376885 2 1 0 2.688635 -0.962709 -1.177001 3 1 0 3.821873 0.122045 -0.247562 4 6 0 0.407283 -0.359871 0.265311 5 1 0 0.085043 -0.803560 1.203219 6 1 0 0.341392 -1.121243 -0.503531 7 6 0 -0.535316 0.812461 -0.085402 8 1 0 -0.217282 1.241052 -1.032290 9 1 0 -0.417067 1.597124 0.659692 10 6 0 1.831772 0.117742 0.396577 11 1 0 2.009447 0.829631 1.185220 12 6 0 -2.002623 0.460008 -0.175980 13 6 0 -2.543334 -0.726045 0.001332 14 1 0 -3.603942 -0.872345 -0.076781 15 1 0 -1.968200 -1.599082 0.241727 16 1 0 -2.644999 1.294218 -0.402414 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6876150 1.5361839 1.4446943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3030338058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006558 0.000652 -0.001354 Ang= 0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690930069 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001004325 0.000997433 0.001357247 2 1 0.000103958 -0.000277686 -0.000106489 3 1 0.000127085 -0.000190000 -0.000237679 4 6 0.001540218 -0.000570118 0.000498260 5 1 -0.000149308 0.000351487 0.000001561 6 1 -0.000089525 -0.000148402 -0.000104013 7 6 -0.000915341 0.000893078 -0.000636533 8 1 0.000067272 -0.000199701 0.000029572 9 1 -0.000027284 -0.000245669 0.000394852 10 6 0.000328043 -0.000084286 -0.001400919 11 1 -0.000191413 -0.000161415 0.000069546 12 6 0.000509151 0.000372577 -0.000962583 13 6 0.000018901 -0.001892781 -0.000083300 14 1 0.000080609 0.000376064 0.000193589 15 1 -0.000291863 0.000452433 0.000424999 16 1 -0.000106180 0.000326987 0.000561889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892781 RMS 0.000606183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346049 RMS 0.000354136 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.03D-04 DEPred=-1.72D-04 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 3.3485D+00 9.6794D-01 Trust test= 5.96D-01 RLast= 3.23D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00329 0.01283 0.01696 Eigenvalues --- 0.02676 0.02682 0.02687 0.03695 0.04078 Eigenvalues --- 0.04145 0.05179 0.05372 0.08826 0.09708 Eigenvalues --- 0.12489 0.13123 0.14709 0.15980 0.16000 Eigenvalues --- 0.16001 0.16021 0.16280 0.21447 0.21818 Eigenvalues --- 0.22144 0.25552 0.27911 0.28425 0.31948 Eigenvalues --- 0.36801 0.37210 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37404 0.38002 Eigenvalues --- 0.54319 0.55991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.02340747D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71412 0.27038 0.01550 Iteration 1 RMS(Cart)= 0.02134995 RMS(Int)= 0.00017852 Iteration 2 RMS(Cart)= 0.00023721 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 -0.00006 0.00032 -0.00061 -0.00029 2.03070 R2 2.02870 -0.00011 0.00005 -0.00037 -0.00031 2.02839 R3 2.48488 0.00135 0.00043 0.00198 0.00241 2.48729 R4 2.05309 -0.00032 -0.00028 -0.00072 -0.00100 2.05209 R5 2.04854 -0.00007 0.00031 -0.00083 -0.00052 2.04803 R6 2.91891 -0.00048 0.00029 -0.00139 -0.00110 2.91781 R7 2.84999 0.00076 -0.00030 0.00348 0.00318 2.85317 R8 2.05401 -0.00016 -0.00065 0.00009 -0.00056 2.05345 R9 2.05698 -0.00044 0.00028 -0.00157 -0.00130 2.05568 R10 2.85681 0.00037 -0.00085 0.00301 0.00216 2.85897 R11 2.03557 -0.00008 0.00010 -0.00052 -0.00042 2.03515 R12 2.48593 0.00116 0.00040 0.00163 0.00203 2.48795 R13 2.03514 -0.00003 0.00036 -0.00067 -0.00031 2.03484 R14 2.02861 -0.00002 0.00012 -0.00025 -0.00013 2.02848 R15 2.02718 0.00005 0.00052 -0.00065 -0.00013 2.02705 A1 2.02729 0.00035 -0.00171 0.00467 0.00296 2.03025 A2 2.12753 -0.00012 0.00084 -0.00216 -0.00132 2.12621 A3 2.12836 -0.00022 0.00086 -0.00251 -0.00164 2.12672 A4 1.88327 0.00001 -0.00096 0.00134 0.00039 1.88366 A5 1.90177 0.00003 0.00027 0.00060 0.00088 1.90265 A6 1.91170 -0.00012 -0.00031 -0.00033 -0.00064 1.91106 A7 1.91233 0.00002 -0.00123 0.00203 0.00080 1.91314 A8 1.91938 -0.00013 0.00259 -0.00453 -0.00194 1.91744 A9 1.93456 0.00019 -0.00041 0.00094 0.00053 1.93509 A10 1.89496 0.00030 -0.00018 0.00030 0.00010 1.89506 A11 1.90223 0.00023 0.00008 0.00138 0.00145 1.90369 A12 2.01414 -0.00100 -0.00194 -0.00228 -0.00422 2.00991 A13 1.85489 -0.00004 -0.00170 0.00464 0.00295 1.85784 A14 1.90046 0.00017 0.00175 -0.00368 -0.00194 1.89852 A15 1.89074 0.00041 0.00196 0.00025 0.00222 1.89296 A16 2.18052 -0.00037 0.00003 -0.00249 -0.00246 2.17806 A17 2.08860 0.00008 0.00051 -0.00051 0.00000 2.08860 A18 2.01397 0.00029 -0.00057 0.00302 0.00245 2.01643 A19 2.21564 -0.00060 -0.00053 -0.00212 -0.00265 2.21298 A20 1.99429 0.00020 -0.00036 0.00173 0.00137 1.99565 A21 2.07322 0.00041 0.00087 0.00046 0.00133 2.07455 A22 2.11667 -0.00013 0.00113 -0.00260 -0.00145 2.11521 A23 2.14551 -0.00029 0.00040 -0.00222 -0.00181 2.14370 A24 2.02094 0.00043 -0.00155 0.00488 0.00334 2.02427 D1 -0.01002 -0.00015 -0.00704 0.00389 -0.00315 -0.01316 D2 -3.13641 -0.00020 -0.00536 0.00284 -0.00252 -3.13893 D3 3.12834 0.00014 -0.00256 0.00438 0.00182 3.13016 D4 0.00195 0.00009 -0.00089 0.00334 0.00244 0.00440 D5 -3.12559 0.00007 -0.02049 0.00319 -0.01730 3.14030 D6 1.14415 -0.00017 -0.01843 -0.00321 -0.02164 1.12251 D7 -0.98717 -0.00018 -0.01970 -0.00300 -0.02270 -1.00987 D8 -1.06875 0.00011 -0.02219 0.00634 -0.01585 -1.08461 D9 -3.08220 -0.00012 -0.02013 -0.00006 -0.02019 -3.10239 D10 1.06966 -0.00014 -0.02140 0.00014 -0.02126 1.04841 D11 1.05266 0.00008 -0.02003 0.00262 -0.01741 1.03525 D12 -0.96078 -0.00015 -0.01797 -0.00378 -0.02175 -0.98253 D13 -3.09211 -0.00017 -0.01924 -0.00358 -0.02281 -3.11492 D14 2.15144 -0.00002 0.02313 0.00354 0.02667 2.17811 D15 -1.00477 0.00003 0.02153 0.00452 0.02605 -0.97872 D16 0.08456 0.00012 0.02293 0.00482 0.02775 0.11231 D17 -3.07165 0.00016 0.02133 0.00580 0.02713 -3.04453 D18 -2.03271 0.00006 0.02301 0.00468 0.02769 -2.00502 D19 1.09426 0.00011 0.02141 0.00565 0.02707 1.12133 D20 -0.00943 -0.00014 0.01973 -0.00581 0.01392 0.00449 D21 3.12182 0.00023 0.02480 0.00239 0.02718 -3.13418 D22 2.12605 -0.00032 0.01948 -0.00990 0.00959 2.13564 D23 -1.02589 0.00005 0.02455 -0.00170 0.02286 -1.00303 D24 -2.14690 -0.00007 0.01946 -0.00622 0.01324 -2.13366 D25 0.98435 0.00031 0.02453 0.00198 0.02651 1.01086 D26 3.13203 0.00048 0.00399 0.00783 0.01182 -3.13933 D27 0.00344 -0.00030 -0.00484 0.00233 -0.00252 0.00092 D28 0.00120 0.00009 -0.00128 -0.00070 -0.00198 -0.00078 D29 -3.12740 -0.00069 -0.01011 -0.00621 -0.01632 3.13947 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.067609 0.001800 NO RMS Displacement 0.021366 0.001200 NO Predicted change in Energy=-4.014511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997179 0.464244 0.390547 2 1 0 -2.943108 0.315750 1.453465 3 1 0 -3.862462 0.984366 0.025997 4 6 0 -0.806151 -0.694635 0.021239 5 1 0 -0.734017 -1.643372 -0.502132 6 1 0 -0.856909 -0.902762 1.083625 7 6 0 0.453634 0.144710 -0.282893 8 1 0 0.373535 1.092325 0.242841 9 1 0 0.474865 0.382187 -1.344262 10 6 0 -2.054968 0.030390 -0.419665 11 1 0 -2.143295 0.200456 -1.479434 12 6 0 1.766801 -0.508582 0.088155 13 6 0 1.930972 -1.698049 0.628129 14 1 0 2.909823 -2.074138 0.857584 15 1 0 1.110564 -2.346759 0.866298 16 1 0 2.636025 0.090910 -0.122875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074602 0.000000 3 H 1.073377 1.824808 0.000000 4 C 2.505991 2.763826 3.487134 0.000000 5 H 3.218824 3.541554 4.119599 1.085920 0.000000 6 H 2.632454 2.444131 3.703130 1.083769 1.754488 7 C 3.530402 3.818645 4.407847 1.544039 2.157735 8 H 3.431912 3.615080 4.242917 2.152671 3.043961 9 H 3.882188 4.417491 4.588315 2.159894 2.504689 10 C 1.316219 2.092567 2.091821 1.509835 2.133822 11 H 2.072566 3.042185 2.415859 2.200264 2.518112 12 C 4.871688 4.972609 5.824205 2.580538 2.808964 13 C 5.386894 5.337904 6.412627 2.977751 2.895280 14 H 6.446254 6.350074 7.477287 4.051045 3.913050 15 H 5.000163 4.885281 6.044293 2.667852 2.402047 16 H 5.668860 5.801908 6.561308 3.533615 3.809036 6 7 8 9 10 6 H 0.000000 7 C 2.163814 0.000000 8 H 2.490238 1.086640 0.000000 9 H 3.052761 1.087819 1.741682 0.000000 10 C 2.136819 2.514928 2.732077 2.716376 0.000000 11 H 3.072645 2.859870 3.177435 2.627938 1.076956 12 C 2.833760 1.512903 2.127915 2.124709 3.892852 13 C 2.934662 2.531452 3.218733 3.215269 4.469127 14 H 3.951138 3.500977 4.103311 4.100083 5.541621 15 H 2.450165 2.821279 3.572004 3.569010 4.162347 16 H 3.826698 2.188911 2.501089 2.499449 4.700763 11 12 13 14 15 11 H 0.000000 12 C 4.271876 0.000000 13 C 4.964453 1.316569 0.000000 14 H 6.014103 2.085542 1.073425 0.000000 15 H 4.751669 2.101201 1.072669 1.819817 0.000000 16 H 4.969321 1.076790 2.064336 2.392425 3.041008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814857 -0.257837 -0.394903 2 1 0 2.659294 -0.949665 -1.202333 3 1 0 3.814308 0.114008 -0.272567 4 6 0 0.403924 -0.357655 0.281433 5 1 0 0.084637 -0.791491 1.224336 6 1 0 0.330766 -1.124888 -0.480509 7 6 0 -0.532568 0.817241 -0.074456 8 1 0 -0.206149 1.246688 -1.017755 9 1 0 -0.422640 1.598793 0.674171 10 6 0 1.833987 0.111564 0.401255 11 1 0 2.028411 0.809120 1.198406 12 6 0 -1.998872 0.460842 -0.183120 13 6 0 -2.537188 -0.726953 -0.002252 14 1 0 -3.594785 -0.879450 -0.104604 15 1 0 -1.959733 -1.594461 0.251904 16 1 0 -2.638952 1.288129 -0.438794 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5540602 1.5412992 1.4512472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3483082890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 -0.000359 0.000340 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690969016 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244254 -0.000018744 -0.000072812 2 1 -0.000046351 -0.000099480 -0.000005373 3 1 0.000043491 0.000045459 -0.000004246 4 6 0.000123608 0.000179288 -0.000058265 5 1 -0.000062365 0.000037436 -0.000027780 6 1 0.000055187 -0.000030172 0.000051200 7 6 -0.000159472 0.000085234 0.000056693 8 1 -0.000005836 -0.000026815 -0.000071190 9 1 -0.000051667 0.000015159 0.000060493 10 6 -0.000174826 0.000041388 0.000003931 11 1 -0.000028060 -0.000101309 -0.000014797 12 6 0.000053046 -0.000293930 0.000214864 13 6 0.000009455 0.000133899 0.000019025 14 1 -0.000000930 -0.000011836 -0.000040846 15 1 0.000007535 0.000018510 -0.000024612 16 1 -0.000007070 0.000025913 -0.000086285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293930 RMS 0.000091448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247528 RMS 0.000061161 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.89D-05 DEPred=-4.01D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.3485D+00 3.1575D-01 Trust test= 9.70D-01 RLast= 1.05D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00226 0.00328 0.01288 0.01710 Eigenvalues --- 0.02681 0.02682 0.02765 0.03810 0.04076 Eigenvalues --- 0.04188 0.05218 0.05373 0.08816 0.09692 Eigenvalues --- 0.12652 0.13037 0.14456 0.15975 0.16000 Eigenvalues --- 0.16001 0.16022 0.16283 0.21276 0.21901 Eigenvalues --- 0.22013 0.25315 0.27726 0.28431 0.31987 Eigenvalues --- 0.36788 0.37210 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37247 0.37370 0.38002 Eigenvalues --- 0.54406 0.57256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.69417256D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92512 0.04819 0.03034 -0.00365 Iteration 1 RMS(Cart)= 0.00420049 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00001 0.00005 -0.00003 0.00002 2.03072 R2 2.02839 -0.00001 0.00003 -0.00006 -0.00003 2.02836 R3 2.48729 -0.00025 -0.00014 -0.00035 -0.00049 2.48680 R4 2.05209 -0.00002 0.00006 -0.00006 -0.00001 2.05209 R5 2.04803 0.00005 0.00007 0.00010 0.00017 2.04820 R6 2.91781 -0.00018 0.00010 -0.00078 -0.00068 2.91713 R7 2.85317 -0.00007 -0.00030 0.00013 -0.00018 2.85300 R8 2.05345 -0.00006 -0.00001 -0.00006 -0.00007 2.05338 R9 2.05568 -0.00006 0.00012 -0.00026 -0.00013 2.05555 R10 2.85897 0.00013 -0.00025 0.00057 0.00031 2.85928 R11 2.03515 0.00000 0.00005 -0.00003 0.00001 2.03517 R12 2.48795 -0.00014 -0.00011 -0.00026 -0.00037 2.48759 R13 2.03484 0.00003 0.00006 0.00003 0.00008 2.03492 R14 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R15 2.02705 -0.00002 0.00005 -0.00008 -0.00003 2.02702 A1 2.03025 0.00001 -0.00040 0.00052 0.00012 2.03037 A2 2.12621 0.00000 0.00019 -0.00019 0.00000 2.12621 A3 2.12672 -0.00002 0.00021 -0.00033 -0.00012 2.12660 A4 1.88366 0.00001 -0.00012 0.00015 0.00003 1.88369 A5 1.90265 0.00004 -0.00005 0.00023 0.00017 1.90283 A6 1.91106 -0.00008 0.00001 -0.00071 -0.00070 1.91036 A7 1.91314 -0.00006 -0.00017 0.00001 -0.00016 1.91298 A8 1.91744 0.00006 0.00039 0.00009 0.00048 1.91791 A9 1.93509 0.00003 -0.00007 0.00024 0.00017 1.93526 A10 1.89506 0.00005 -0.00003 0.00064 0.00061 1.89568 A11 1.90369 -0.00004 -0.00010 -0.00049 -0.00059 1.90310 A12 2.00991 -0.00006 0.00019 -0.00057 -0.00038 2.00953 A13 1.85784 -0.00003 -0.00043 0.00031 -0.00012 1.85772 A14 1.89852 0.00003 0.00033 0.00004 0.00036 1.89889 A15 1.89296 0.00006 -0.00001 0.00014 0.00013 1.89309 A16 2.17806 -0.00011 0.00022 -0.00061 -0.00040 2.17766 A17 2.08860 0.00008 0.00005 0.00032 0.00037 2.08897 A18 2.01643 0.00003 -0.00026 0.00030 0.00003 2.01646 A19 2.21298 0.00008 0.00016 0.00021 0.00037 2.21335 A20 1.99565 -0.00009 -0.00013 -0.00052 -0.00065 1.99500 A21 2.07455 0.00002 -0.00003 0.00032 0.00028 2.07483 A22 2.11521 0.00001 0.00023 -0.00024 -0.00001 2.11520 A23 2.14370 -0.00002 0.00018 -0.00032 -0.00014 2.14355 A24 2.02427 0.00001 -0.00041 0.00056 0.00015 2.02443 D1 -0.01316 -0.00009 -0.00034 -0.00278 -0.00311 -0.01628 D2 -3.13893 -0.00009 -0.00039 -0.00294 -0.00333 3.14093 D3 3.13016 -0.00005 -0.00023 -0.00122 -0.00145 3.12871 D4 0.00440 -0.00005 -0.00028 -0.00139 -0.00167 0.00273 D5 3.14030 -0.00004 -0.00078 0.00060 -0.00018 3.14012 D6 1.12251 -0.00001 -0.00020 0.00014 -0.00005 1.12246 D7 -1.00987 -0.00001 -0.00024 0.00075 0.00050 -1.00937 D8 -1.08461 -0.00004 -0.00105 0.00092 -0.00013 -1.08473 D9 -3.10239 -0.00001 -0.00047 0.00046 -0.00001 -3.10240 D10 1.04841 -0.00001 -0.00051 0.00107 0.00055 1.04896 D11 1.03525 0.00001 -0.00072 0.00119 0.00047 1.03573 D12 -0.98253 0.00004 -0.00014 0.00073 0.00060 -0.98193 D13 -3.11492 0.00004 -0.00018 0.00134 0.00115 -3.11376 D14 2.17811 0.00000 -0.00078 0.00679 0.00602 2.18413 D15 -0.97872 0.00000 -0.00073 0.00696 0.00623 -0.97249 D16 0.11231 0.00001 -0.00087 0.00699 0.00611 0.11842 D17 -3.04453 0.00001 -0.00082 0.00715 0.00633 -3.03820 D18 -2.00502 0.00002 -0.00088 0.00676 0.00589 -1.99914 D19 1.12133 0.00003 -0.00083 0.00693 0.00610 1.12743 D20 0.00449 -0.00004 -0.00037 -0.00846 -0.00884 -0.00435 D21 -3.13418 -0.00007 -0.00065 -0.00963 -0.01029 3.13871 D22 2.13564 0.00001 -0.00003 -0.00799 -0.00802 2.12762 D23 -1.00303 -0.00003 -0.00031 -0.00916 -0.00947 -1.01250 D24 -2.13366 0.00001 -0.00037 -0.00753 -0.00790 -2.14156 D25 1.01086 -0.00002 -0.00065 -0.00870 -0.00935 1.00151 D26 -3.13933 -0.00005 -0.00027 -0.00148 -0.00175 -3.14108 D27 0.00092 0.00000 -0.00018 -0.00057 -0.00075 0.00017 D28 -0.00078 -0.00002 0.00002 -0.00026 -0.00024 -0.00103 D29 3.13947 0.00003 0.00011 0.00065 0.00076 3.14023 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016426 0.001800 NO RMS Displacement 0.004200 0.001200 NO Predicted change in Energy=-1.773115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995119 0.464998 0.390679 2 1 0 -2.940116 0.315526 1.453422 3 1 0 -3.860182 0.986300 0.027343 4 6 0 -0.806137 -0.695689 0.018792 5 1 0 -0.733134 -1.642438 -0.508044 6 1 0 -0.857290 -0.907756 1.080472 7 6 0 0.452920 0.145537 -0.281301 8 1 0 0.372294 1.091329 0.247553 9 1 0 0.474118 0.386658 -1.341777 10 6 0 -2.055217 0.029440 -0.420874 11 1 0 -2.145585 0.197674 -1.480771 12 6 0 1.766234 -0.508997 0.087708 13 6 0 1.930437 -1.696654 0.631171 14 1 0 2.909591 -2.074093 0.857082 15 1 0 1.109749 -2.342881 0.874990 16 1 0 2.635566 0.088088 -0.129825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074611 0.000000 3 H 1.073360 1.824872 0.000000 4 C 2.505422 2.763075 3.486596 0.000000 5 H 3.219559 3.542843 4.120113 1.085918 0.000000 6 H 2.632600 2.444110 3.703227 1.083860 1.754580 7 C 3.527406 3.814558 4.405110 1.543679 2.157543 8 H 3.428155 3.609439 4.239502 2.152781 3.044072 9 H 3.878550 4.413070 4.584781 2.159092 2.503957 10 C 1.315958 2.092338 2.091502 1.509741 2.133231 11 H 2.072557 3.042146 2.415819 2.200206 2.515398 12 C 4.869388 4.969380 5.822036 2.580057 2.808282 13 C 5.384392 5.333596 6.410469 2.977545 2.897475 14 H 6.444386 6.347044 7.475580 4.050847 3.913993 15 H 4.996868 4.878844 6.041702 2.667758 2.408240 16 H 5.667240 5.800572 6.559438 3.532947 3.806036 6 7 8 9 10 6 H 0.000000 7 C 2.163447 0.000000 8 H 2.490376 1.086604 0.000000 9 H 3.052121 1.087749 1.741522 0.000000 10 C 2.137148 2.514699 2.732620 2.715364 0.000000 11 H 3.072725 2.862459 3.182049 2.630185 1.076963 12 C 2.833278 1.513068 2.128299 2.124897 3.892563 13 C 2.931834 2.531665 3.216803 3.217698 4.468963 14 H 3.949637 3.501129 4.102353 4.101440 5.541420 15 H 2.443573 2.821464 3.568097 3.573299 4.162232 16 H 3.828390 2.188650 2.504258 2.495963 4.700170 11 12 13 14 15 11 H 0.000000 12 C 4.273386 0.000000 13 C 4.966158 1.316375 0.000000 14 H 6.015088 2.085361 1.073424 0.000000 15 H 4.754075 2.100933 1.072654 1.819889 0.000000 16 H 4.969554 1.076834 2.064371 2.392510 3.040951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812873 -0.258021 -0.396333 2 1 0 2.655642 -0.951126 -1.202356 3 1 0 3.812547 0.113982 -0.276465 4 6 0 0.403727 -0.356924 0.284382 5 1 0 0.084621 -0.785878 1.229574 6 1 0 0.329316 -1.127799 -0.473883 7 6 0 -0.531538 0.816870 -0.076773 8 1 0 -0.205559 1.241847 -1.022204 9 1 0 -0.420048 1.601584 0.668205 10 6 0 1.834180 0.111336 0.402092 11 1 0 2.030517 0.807805 1.199734 12 6 0 -1.998375 0.460975 -0.182139 13 6 0 -2.536663 -0.726973 -0.003617 14 1 0 -3.594827 -0.878282 -0.101764 15 1 0 -1.958687 -1.595634 0.245295 16 1 0 -2.638753 1.289919 -0.431815 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5448194 1.5421683 1.4522415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3747174141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 -0.000069 0.000087 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970383 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102061 -0.000006712 0.000060008 2 1 0.000013463 0.000033484 0.000000350 3 1 -0.000008112 0.000017218 0.000016018 4 6 -0.000028527 -0.000024178 0.000032199 5 1 0.000057548 0.000007149 0.000023620 6 1 -0.000033367 0.000002403 -0.000012766 7 6 -0.000049889 -0.000005598 -0.000002577 8 1 -0.000023541 -0.000019452 -0.000026950 9 1 0.000037559 0.000024049 0.000028138 10 6 0.000048771 -0.000029293 -0.000079769 11 1 0.000027629 0.000019920 0.000014907 12 6 0.000041676 0.000064654 -0.000109204 13 6 0.000011131 -0.000077578 0.000041616 14 1 -0.000011366 0.000006690 0.000027282 15 1 0.000010677 -0.000010048 -0.000017768 16 1 0.000008410 -0.000002709 0.000004896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109204 RMS 0.000037870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130734 RMS 0.000029180 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.37D-06 DEPred=-1.77D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.3485D+00 8.2078D-02 Trust test= 7.71D-01 RLast= 2.74D-02 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00215 0.00343 0.01314 0.01715 Eigenvalues --- 0.02621 0.02682 0.03065 0.03802 0.04077 Eigenvalues --- 0.04195 0.05254 0.05367 0.08847 0.09721 Eigenvalues --- 0.12815 0.13740 0.14575 0.15959 0.15998 Eigenvalues --- 0.16020 0.16038 0.16281 0.20975 0.21915 Eigenvalues --- 0.22372 0.25241 0.27463 0.28563 0.32013 Eigenvalues --- 0.36738 0.37158 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37262 0.37328 0.37983 Eigenvalues --- 0.54433 0.59151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22973304D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83036 0.17289 0.00115 -0.00612 0.00173 Iteration 1 RMS(Cart)= 0.00108005 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 -0.00001 0.00000 -0.00001 2.03071 R2 2.02836 0.00001 0.00000 0.00001 0.00002 2.02837 R3 2.48680 0.00013 0.00009 0.00009 0.00018 2.48698 R4 2.05209 -0.00001 0.00000 -0.00004 -0.00005 2.05204 R5 2.04820 -0.00001 -0.00004 0.00002 -0.00002 2.04818 R6 2.91713 0.00002 0.00011 -0.00012 0.00000 2.91713 R7 2.85300 0.00003 0.00006 0.00002 0.00008 2.85308 R8 2.05338 -0.00003 0.00002 -0.00010 -0.00008 2.05330 R9 2.05555 -0.00002 0.00001 -0.00008 -0.00007 2.05548 R10 2.85928 0.00005 -0.00003 0.00023 0.00020 2.85948 R11 2.03517 -0.00001 -0.00001 -0.00003 -0.00003 2.03513 R12 2.48759 0.00010 0.00006 0.00008 0.00014 2.48773 R13 2.03492 0.00000 -0.00002 0.00003 0.00001 2.03493 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 R15 2.02702 -0.00001 0.00000 -0.00002 -0.00002 2.02700 A1 2.03037 -0.00002 0.00002 -0.00008 -0.00006 2.03031 A2 2.12621 -0.00001 -0.00002 -0.00002 -0.00004 2.12617 A3 2.12660 0.00002 0.00000 0.00011 0.00011 2.12670 A4 1.88369 -0.00001 0.00001 -0.00004 -0.00003 1.88366 A5 1.90283 -0.00004 -0.00003 -0.00022 -0.00024 1.90258 A6 1.91036 0.00006 0.00012 0.00019 0.00031 1.91068 A7 1.91298 0.00004 0.00005 0.00013 0.00018 1.91315 A8 1.91791 -0.00002 -0.00013 0.00002 -0.00011 1.91781 A9 1.93526 -0.00003 -0.00002 -0.00008 -0.00011 1.93516 A10 1.89568 -0.00004 -0.00010 -0.00010 -0.00019 1.89548 A11 1.90310 0.00004 0.00010 0.00016 0.00026 1.90336 A12 2.00953 0.00004 0.00006 0.00011 0.00017 2.00970 A13 1.85772 -0.00001 0.00007 -0.00034 -0.00027 1.85745 A14 1.89889 0.00002 -0.00010 0.00028 0.00018 1.89907 A15 1.89309 -0.00005 -0.00004 -0.00015 -0.00019 1.89290 A16 2.17766 0.00000 0.00005 -0.00013 -0.00008 2.17758 A17 2.08897 0.00001 -0.00007 0.00018 0.00011 2.08908 A18 2.01646 -0.00001 0.00002 -0.00006 -0.00004 2.01642 A19 2.21335 -0.00001 -0.00007 0.00006 -0.00001 2.21334 A20 1.99500 0.00001 0.00012 -0.00010 0.00002 1.99502 A21 2.07483 0.00000 -0.00005 0.00004 -0.00001 2.07482 A22 2.11520 0.00001 -0.00003 0.00006 0.00003 2.11524 A23 2.14355 0.00000 0.00001 0.00000 0.00001 2.14356 A24 2.02443 -0.00001 0.00002 -0.00005 -0.00004 2.02439 D1 -0.01628 0.00002 0.00059 -0.00056 0.00004 -0.01624 D2 3.14093 0.00004 0.00067 0.00042 0.00109 -3.14117 D3 3.12871 -0.00002 0.00024 -0.00126 -0.00103 3.12768 D4 0.00273 0.00000 0.00031 -0.00028 0.00003 0.00275 D5 3.14012 0.00001 0.00035 0.00080 0.00115 3.14127 D6 1.12246 0.00002 0.00026 0.00117 0.00143 1.12389 D7 -1.00937 0.00002 0.00018 0.00117 0.00135 -1.00802 D8 -1.08473 0.00000 0.00037 0.00069 0.00107 -1.08367 D9 -3.10240 0.00001 0.00028 0.00107 0.00135 -3.10105 D10 1.04896 0.00002 0.00021 0.00107 0.00127 1.05023 D11 1.03573 -0.00002 0.00023 0.00075 0.00098 1.03671 D12 -0.98193 -0.00001 0.00014 0.00113 0.00127 -0.98067 D13 -3.11376 0.00000 0.00006 0.00113 0.00119 -3.11257 D14 2.18413 0.00002 -0.00093 0.00195 0.00102 2.18515 D15 -0.97249 0.00001 -0.00100 0.00101 0.00001 -0.97248 D16 0.11842 0.00001 -0.00094 0.00188 0.00094 0.11936 D17 -3.03820 -0.00001 -0.00101 0.00093 -0.00008 -3.03828 D18 -1.99914 -0.00001 -0.00090 0.00175 0.00086 -1.99828 D19 1.12743 -0.00002 -0.00097 0.00081 -0.00016 1.12727 D20 -0.00435 0.00001 0.00169 -0.00140 0.00029 -0.00406 D21 3.13871 0.00003 0.00181 -0.00067 0.00114 3.13986 D22 2.12762 0.00000 0.00153 -0.00123 0.00029 2.12791 D23 -1.01250 0.00002 0.00165 -0.00050 0.00115 -1.01135 D24 -2.14156 -0.00002 0.00154 -0.00157 -0.00003 -2.14159 D25 1.00151 -0.00001 0.00166 -0.00084 0.00082 1.00233 D26 -3.14108 0.00003 0.00018 0.00096 0.00115 -3.13994 D27 0.00017 0.00003 0.00016 0.00075 0.00092 0.00109 D28 -0.00103 0.00002 0.00006 0.00020 0.00026 -0.00077 D29 3.14023 0.00001 0.00004 -0.00001 0.00003 3.14026 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003486 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-2.041137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995272 0.465399 0.390176 2 1 0 -2.940063 0.317284 1.453094 3 1 0 -3.859947 0.987124 0.026499 4 6 0 -0.806353 -0.695950 0.019504 5 1 0 -0.732634 -1.642973 -0.506687 6 1 0 -0.857957 -0.907406 1.081275 7 6 0 0.452559 0.145435 -0.280745 8 1 0 0.371806 1.091021 0.248367 9 1 0 0.473565 0.387140 -1.341054 10 6 0 -2.055453 0.028715 -0.421022 11 1 0 -2.145388 0.196407 -1.481023 12 6 0 1.766254 -0.509013 0.087488 13 6 0 1.930942 -1.697023 0.630216 14 1 0 2.910185 -2.073938 0.856570 15 1 0 1.110552 -2.343946 0.873145 16 1 0 2.635334 0.088766 -0.129184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073369 1.824841 0.000000 4 C 2.505493 2.763067 3.486721 0.000000 5 H 3.220113 3.543458 4.120896 1.085893 0.000000 6 H 2.632552 2.444030 3.703207 1.083852 1.754533 7 C 3.527046 3.813872 4.404606 1.543677 2.157345 8 H 3.427642 3.608118 4.238839 2.152603 3.043783 9 H 3.877643 4.411916 4.583614 2.159257 2.504485 10 C 1.316053 2.092395 2.091656 1.509785 2.133478 11 H 2.072691 3.042230 2.416107 2.200203 2.515655 12 C 4.869623 4.969614 5.822052 2.580286 2.807731 13 C 5.385283 5.334908 6.411202 2.977902 2.896568 14 H 6.445167 6.348164 7.476216 4.051196 3.913353 15 H 4.998347 4.881186 6.043071 2.668168 2.406790 16 H 5.667038 5.800076 6.558961 3.533143 3.805869 6 7 8 9 10 6 H 0.000000 7 C 2.163568 0.000000 8 H 2.489932 1.086559 0.000000 9 H 3.052290 1.087712 1.741281 0.000000 10 C 2.137104 2.514642 2.732794 2.714933 0.000000 11 H 3.072662 2.862271 3.182356 2.629617 1.076945 12 C 2.834221 1.513173 2.128491 2.124822 3.892708 13 C 2.933411 2.531821 3.217126 3.217699 4.469297 14 H 3.950972 3.501289 4.102468 4.101654 5.541746 15 H 2.445811 2.821602 3.568626 3.573130 4.162688 16 H 3.828923 2.188764 2.504121 2.496177 4.700240 11 12 13 14 15 11 H 0.000000 12 C 4.273030 0.000000 13 C 4.965769 1.316451 0.000000 14 H 6.014783 2.085439 1.073414 0.000000 15 H 4.753593 2.100995 1.072643 1.819850 0.000000 16 H 4.969341 1.076841 2.064436 2.392601 3.041005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813169 -0.257046 -0.396341 2 1 0 2.656161 -0.948197 -1.204078 3 1 0 3.812622 0.115411 -0.275973 4 6 0 0.403769 -0.357852 0.283458 5 1 0 0.083783 -0.788253 1.227666 6 1 0 0.329986 -1.127552 -0.476050 7 6 0 -0.531235 0.816559 -0.076355 8 1 0 -0.205131 1.242267 -1.021363 9 1 0 -0.419422 1.600727 0.669095 10 6 0 1.834162 0.110327 0.402770 11 1 0 2.029902 0.805628 1.201554 12 6 0 -1.998372 0.461442 -0.181677 13 6 0 -2.537240 -0.726425 -0.003808 14 1 0 -3.595358 -0.877393 -0.102863 15 1 0 -1.959752 -1.595361 0.245230 16 1 0 -2.638307 1.290691 -0.431508 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491563 1.5418885 1.4520834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3678418179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "app_15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000563 0.000021 0.000032 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970543 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015613 0.000014591 -0.000007904 2 1 -0.000001642 -0.000003168 0.000000009 3 1 -0.000011504 -0.000016100 0.000001680 4 6 -0.000025375 -0.000051542 -0.000000463 5 1 0.000006931 -0.000005320 0.000006872 6 1 -0.000000579 0.000002532 -0.000005438 7 6 0.000003946 -0.000013619 -0.000016976 8 1 0.000015122 -0.000000115 0.000010803 9 1 0.000000228 0.000002731 -0.000010593 10 6 0.000018582 0.000044408 0.000006493 11 1 -0.000004912 -0.000007654 0.000003823 12 6 -0.000003996 0.000032473 0.000026315 13 6 -0.000008764 0.000016945 0.000000545 14 1 -0.000000188 -0.000005356 -0.000009922 15 1 -0.000002524 -0.000003148 -0.000000465 16 1 -0.000000938 -0.000007658 -0.000004780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051542 RMS 0.000014542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029622 RMS 0.000008897 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.61D-07 DEPred=-2.04D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 5.00D-03 DXMaxT set to 1.99D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00207 0.00345 0.01480 0.01731 Eigenvalues --- 0.02638 0.02855 0.03349 0.03857 0.04110 Eigenvalues --- 0.04207 0.05303 0.05367 0.08821 0.09644 Eigenvalues --- 0.12595 0.13867 0.14539 0.15915 0.15984 Eigenvalues --- 0.16003 0.16028 0.16312 0.20562 0.21909 Eigenvalues --- 0.22151 0.25268 0.27884 0.28587 0.32576 Eigenvalues --- 0.36775 0.37155 0.37225 0.37229 0.37230 Eigenvalues --- 0.37232 0.37239 0.37298 0.37372 0.38075 Eigenvalues --- 0.54431 0.58942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.52842969D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73554 0.21707 0.05012 0.00023 -0.00296 Iteration 1 RMS(Cart)= 0.00015686 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 0.00000 0.00000 0.00000 2.03071 R2 2.02837 0.00000 0.00000 0.00001 0.00000 2.02838 R3 2.48698 -0.00001 -0.00002 0.00004 0.00001 2.48699 R4 2.05204 0.00000 0.00001 -0.00001 0.00000 2.05204 R5 2.04818 -0.00001 -0.00001 -0.00001 -0.00001 2.04817 R6 2.91713 0.00002 0.00003 0.00002 0.00004 2.91717 R7 2.85308 0.00000 0.00000 0.00001 0.00001 2.85309 R8 2.05330 0.00000 0.00003 -0.00003 0.00000 2.05330 R9 2.05548 0.00001 0.00002 0.00000 0.00001 2.05549 R10 2.85948 -0.00003 -0.00005 0.00001 -0.00004 2.85944 R11 2.03513 0.00000 0.00001 -0.00002 -0.00001 2.03512 R12 2.48773 -0.00001 -0.00002 0.00002 0.00000 2.48773 R13 2.03493 0.00000 -0.00001 0.00001 -0.00001 2.03493 R14 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R15 2.02700 0.00000 0.00000 0.00000 0.00000 2.02701 A1 2.03031 0.00000 0.00004 -0.00006 -0.00002 2.03029 A2 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 A3 2.12670 0.00001 -0.00004 0.00007 0.00004 2.12674 A4 1.88366 -0.00001 0.00002 -0.00003 -0.00001 1.88365 A5 1.90258 0.00001 0.00006 -0.00004 0.00002 1.90260 A6 1.91068 0.00002 -0.00005 0.00021 0.00016 1.91084 A7 1.91315 0.00001 -0.00002 0.00002 0.00000 1.91315 A8 1.91781 0.00001 -0.00003 -0.00002 -0.00004 1.91776 A9 1.93516 -0.00003 0.00003 -0.00014 -0.00012 1.93504 A10 1.89548 0.00001 0.00002 -0.00003 0.00000 1.89548 A11 1.90336 0.00000 -0.00004 0.00011 0.00007 1.90344 A12 2.00970 0.00000 -0.00002 0.00004 0.00002 2.00972 A13 1.85745 0.00000 0.00010 -0.00010 0.00000 1.85745 A14 1.89907 -0.00002 -0.00009 -0.00003 -0.00012 1.89895 A15 1.89290 0.00000 0.00003 -0.00001 0.00003 1.89292 A16 2.17758 0.00000 0.00003 -0.00005 -0.00002 2.17757 A17 2.08908 0.00000 -0.00005 0.00006 0.00001 2.08909 A18 2.01642 0.00000 0.00002 -0.00001 0.00001 2.01643 A19 2.21334 -0.00002 -0.00002 -0.00005 -0.00007 2.21328 A20 1.99502 0.00001 0.00003 0.00002 0.00006 1.99508 A21 2.07482 0.00001 -0.00002 0.00003 0.00001 2.07483 A22 2.11524 0.00000 -0.00002 0.00003 0.00001 2.11525 A23 2.14356 0.00000 0.00000 0.00001 0.00000 2.14356 A24 2.02439 0.00000 0.00003 -0.00004 -0.00001 2.02438 D1 -0.01624 0.00000 0.00020 0.00006 0.00026 -0.01598 D2 -3.14117 -0.00001 -0.00008 -0.00021 -0.00029 -3.14146 D3 3.12768 0.00002 0.00037 0.00033 0.00069 3.12837 D4 0.00275 0.00001 0.00009 0.00005 0.00014 0.00290 D5 3.14127 0.00001 -0.00012 0.00017 0.00005 3.14132 D6 1.12389 0.00000 -0.00024 0.00024 0.00000 1.12389 D7 -1.00802 0.00000 -0.00024 0.00014 -0.00010 -1.00812 D8 -1.08367 0.00001 -0.00008 0.00013 0.00004 -1.08362 D9 -3.10105 0.00000 -0.00020 0.00020 0.00000 -3.10105 D10 1.05023 0.00000 -0.00020 0.00009 -0.00010 1.05013 D11 1.03671 0.00000 -0.00012 0.00003 -0.00009 1.03662 D12 -0.98067 -0.00001 -0.00023 0.00010 -0.00013 -0.98080 D13 -3.11257 -0.00001 -0.00023 -0.00001 -0.00024 -3.11281 D14 2.18515 0.00000 -0.00069 0.00067 -0.00002 2.18513 D15 -0.97248 0.00001 -0.00042 0.00094 0.00051 -0.97197 D16 0.11936 -0.00001 -0.00067 0.00059 -0.00008 0.11928 D17 -3.03828 0.00000 -0.00040 0.00086 0.00045 -3.03782 D18 -1.99828 0.00000 -0.00064 0.00067 0.00003 -1.99825 D19 1.12727 0.00001 -0.00037 0.00094 0.00057 1.12783 D20 -0.00406 0.00000 0.00021 -0.00004 0.00017 -0.00389 D21 3.13986 0.00000 0.00003 -0.00020 -0.00017 3.13969 D22 2.12791 0.00001 0.00016 -0.00007 0.00009 2.12800 D23 -1.01135 0.00000 -0.00002 -0.00023 -0.00025 -1.01160 D24 -2.14159 0.00000 0.00025 -0.00021 0.00004 -2.14154 D25 1.00233 -0.00001 0.00007 -0.00037 -0.00029 1.00204 D26 -3.13994 -0.00001 -0.00024 -0.00011 -0.00035 -3.14028 D27 0.00109 0.00000 -0.00017 0.00006 -0.00010 0.00098 D28 -0.00077 -0.00001 -0.00005 0.00005 0.00000 -0.00076 D29 3.14026 0.00001 0.00002 0.00022 0.00025 3.14050 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.065558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0859 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0839 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5437 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0877 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5132 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0769 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3283 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8204 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8511 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.9256 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.01 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.4737 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.6155 -DE/DX = 0.0 ! ! A8 A(6,4,10) 109.8823 -DE/DX = 0.0 ! ! A9 A(7,4,10) 110.8763 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.6031 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.0546 -DE/DX = 0.0 ! ! A12 A(4,7,12) 115.1476 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.4241 -DE/DX = 0.0 ! ! A14 A(8,7,12) 108.8085 -DE/DX = 0.0 ! ! A15 A(9,7,12) 108.4552 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.7663 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.6952 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5321 -DE/DX = 0.0 ! ! A19 A(7,12,13) 126.8153 -DE/DX = 0.0 ! ! A20 A(7,12,16) 114.3063 -DE/DX = 0.0 ! ! A21 A(13,12,16) 118.8783 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.194 -DE/DX = 0.0 ! ! A23 A(12,13,15) 122.817 -DE/DX = 0.0 ! ! A24 A(14,13,15) 115.989 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -0.9306 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -179.9757 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.2029 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.1578 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 179.9814 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 64.3941 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -57.7551 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -62.0896 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.6769 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 60.1739 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 59.3991 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -56.1882 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) -178.3374 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) 125.2 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -55.7193 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 6.8388 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -174.0805 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) -114.493 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 64.5877 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) -0.2328 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 179.9006 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 121.9204 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -57.9463 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) -122.7038 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) 57.4295 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) -179.9052 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) 0.0622 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) -0.0439 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) 179.9234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995272 0.465399 0.390176 2 1 0 -2.940063 0.317284 1.453094 3 1 0 -3.859947 0.987124 0.026499 4 6 0 -0.806353 -0.695950 0.019504 5 1 0 -0.732634 -1.642973 -0.506687 6 1 0 -0.857957 -0.907406 1.081275 7 6 0 0.452559 0.145435 -0.280745 8 1 0 0.371806 1.091021 0.248367 9 1 0 0.473565 0.387140 -1.341054 10 6 0 -2.055453 0.028715 -0.421022 11 1 0 -2.145388 0.196407 -1.481023 12 6 0 1.766254 -0.509013 0.087488 13 6 0 1.930942 -1.697023 0.630216 14 1 0 2.910185 -2.073938 0.856570 15 1 0 1.110552 -2.343946 0.873145 16 1 0 2.635334 0.088766 -0.129184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074607 0.000000 3 H 1.073369 1.824841 0.000000 4 C 2.505493 2.763067 3.486721 0.000000 5 H 3.220113 3.543458 4.120896 1.085893 0.000000 6 H 2.632552 2.444030 3.703207 1.083852 1.754533 7 C 3.527046 3.813872 4.404606 1.543677 2.157345 8 H 3.427642 3.608118 4.238839 2.152603 3.043783 9 H 3.877643 4.411916 4.583614 2.159257 2.504485 10 C 1.316053 2.092395 2.091656 1.509785 2.133478 11 H 2.072691 3.042230 2.416107 2.200203 2.515655 12 C 4.869623 4.969614 5.822052 2.580286 2.807731 13 C 5.385283 5.334908 6.411202 2.977902 2.896568 14 H 6.445167 6.348164 7.476216 4.051196 3.913353 15 H 4.998347 4.881186 6.043071 2.668168 2.406790 16 H 5.667038 5.800076 6.558961 3.533143 3.805869 6 7 8 9 10 6 H 0.000000 7 C 2.163568 0.000000 8 H 2.489932 1.086559 0.000000 9 H 3.052290 1.087712 1.741281 0.000000 10 C 2.137104 2.514642 2.732794 2.714933 0.000000 11 H 3.072662 2.862271 3.182356 2.629617 1.076945 12 C 2.834221 1.513173 2.128491 2.124822 3.892708 13 C 2.933411 2.531821 3.217126 3.217699 4.469297 14 H 3.950972 3.501289 4.102468 4.101654 5.541746 15 H 2.445811 2.821602 3.568626 3.573130 4.162688 16 H 3.828923 2.188764 2.504121 2.496177 4.700240 11 12 13 14 15 11 H 0.000000 12 C 4.273030 0.000000 13 C 4.965769 1.316451 0.000000 14 H 6.014783 2.085439 1.073414 0.000000 15 H 4.753593 2.100995 1.072643 1.819850 0.000000 16 H 4.969341 1.076841 2.064436 2.392601 3.041005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813169 -0.257046 -0.396341 2 1 0 2.656161 -0.948197 -1.204078 3 1 0 3.812622 0.115411 -0.275973 4 6 0 0.403769 -0.357852 0.283458 5 1 0 0.083783 -0.788253 1.227666 6 1 0 0.329986 -1.127552 -0.476050 7 6 0 -0.531235 0.816559 -0.076355 8 1 0 -0.205131 1.242267 -1.021363 9 1 0 -0.419422 1.600727 0.669095 10 6 0 1.834162 0.110327 0.402770 11 1 0 2.029902 0.805628 1.201554 12 6 0 -1.998372 0.461442 -0.181677 13 6 0 -2.537240 -0.726425 -0.003808 14 1 0 -3.595358 -0.877393 -0.102863 15 1 0 -1.959752 -1.595361 0.245230 16 1 0 -2.638307 1.290691 -0.431508 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491563 1.5418885 1.4520834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65815 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42084 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99314 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17589 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43595 Alpha virt. eigenvalues -- 1.44921 1.49760 1.62183 1.63101 1.67513 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08582 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196000 0.399758 0.395945 -0.080882 0.001046 0.001749 2 H 0.399758 0.468377 -0.021589 -0.001941 0.000060 0.002215 3 H 0.395945 -0.021589 0.466399 0.002644 -0.000061 0.000056 4 C -0.080882 -0.001941 0.002644 5.442608 0.385753 0.391870 5 H 0.001046 0.000060 -0.000061 0.385753 0.505956 -0.024287 6 H 0.001749 0.002215 0.000056 0.391870 -0.024287 0.492991 7 C 0.000864 0.000070 -0.000070 0.243069 -0.049096 -0.042660 8 H 0.000936 0.000070 -0.000011 -0.043921 0.003378 -0.002020 9 H 0.000221 0.000004 0.000000 -0.044991 -0.001965 0.003087 10 C 0.545341 -0.054686 -0.051236 0.281983 -0.046812 -0.048434 11 H -0.041042 0.002308 -0.002104 -0.040227 -0.000628 0.002179 12 C -0.000027 -0.000002 0.000001 -0.065714 0.000400 -0.000168 13 C 0.000000 0.000000 0.000000 -0.004998 0.000793 0.000925 14 H 0.000000 0.000000 0.000000 0.000052 -0.000017 -0.000016 15 H -0.000001 0.000000 0.000000 0.000925 0.000507 0.000386 16 H 0.000000 0.000000 0.000000 0.002252 -0.000012 -0.000008 7 8 9 10 11 12 1 C 0.000864 0.000936 0.000221 0.545341 -0.041042 -0.000027 2 H 0.000070 0.000070 0.000004 -0.054686 0.002308 -0.000002 3 H -0.000070 -0.000011 0.000000 -0.051236 -0.002104 0.000001 4 C 0.243069 -0.043921 -0.044991 0.281983 -0.040227 -0.065714 5 H -0.049096 0.003378 -0.001965 -0.046812 -0.000628 0.000400 6 H -0.042660 -0.002020 0.003087 -0.048434 0.002179 -0.000168 7 C 5.454842 0.381412 0.384057 -0.087211 -0.000212 0.270234 8 H 0.381412 0.503652 -0.027958 0.000279 0.000202 -0.046822 9 H 0.384057 -0.027958 0.515713 -0.000281 0.001523 -0.048993 10 C -0.087211 0.000279 -0.000281 5.262769 0.398015 0.003910 11 H -0.000212 0.000202 0.001523 0.398015 0.459695 -0.000039 12 C 0.270234 -0.046822 -0.048993 0.003910 -0.000039 5.243176 13 C -0.070837 0.000888 0.001088 -0.000019 0.000000 0.546100 14 H 0.002538 -0.000050 -0.000052 0.000000 0.000000 -0.051179 15 H -0.002890 0.000057 0.000055 0.000034 0.000000 -0.051093 16 H -0.041558 -0.000703 -0.000780 -0.000037 0.000000 0.403690 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.004998 0.000052 0.000925 0.002252 5 H 0.000793 -0.000017 0.000507 -0.000012 6 H 0.000925 -0.000016 0.000386 -0.000008 7 C -0.070837 0.002538 -0.002890 -0.041558 8 H 0.000888 -0.000050 0.000057 -0.000703 9 H 0.001088 -0.000052 0.000055 -0.000780 10 C -0.000019 0.000000 0.000034 -0.000037 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.546100 -0.051179 -0.051093 0.403690 13 C 5.208901 0.397241 0.398954 -0.044313 14 H 0.397241 0.465269 -0.022203 -0.002687 15 H 0.398954 -0.022203 0.464363 0.002226 16 H -0.044313 -0.002687 0.002226 0.461673 Mulliken charges: 1 1 C -0.419908 2 H 0.205358 3 H 0.210028 4 C -0.468483 5 H 0.224984 6 H 0.222133 7 C -0.442550 8 H 0.230609 9 H 0.219273 10 C -0.203613 11 H 0.220329 12 C -0.203473 13 C -0.434723 14 H 0.211103 15 H 0.208679 16 H 0.220255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004523 4 C -0.021367 7 C 0.007332 10 C 0.016716 12 C 0.016783 13 C -0.014941 Electronic spatial extent (au): = 851.0339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4143 YY= -38.1409 ZZ= -40.2050 XY= 0.2820 XZ= 0.0040 YZ= 0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7791 ZZ= -1.2849 XY= 0.2820 XZ= 0.0040 YZ= 0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6003 YYY= 0.0924 ZZZ= 0.7293 XYY= -4.5067 XXY= 2.5095 XXZ= -3.7645 XZZ= 4.2691 YZZ= 0.6313 YYZ= -0.0374 XYZ= 5.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0639 YYYY= -142.4353 ZZZZ= -81.5408 XXXY= 13.3079 XXXZ= -0.6447 YYYX= 0.3586 YYYZ= 1.4714 ZZZX= -1.0826 ZZZY= 1.8005 XXYY= -182.6172 XXZZ= -185.1322 YYZZ= -35.7206 XXYZ= 5.6833 YYXZ= -0.7691 ZZXY= -1.9124 N-N= 2.153678418179D+02 E-N=-9.689029878747D+02 KE= 2.312796974127D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\03-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, -2.9952723771,0.4653992584,0.3901759497\H,-2.9400634742,0.3172838165,1 .4530937695\H,-3.8599473294,0.9871239741,0.0264990981\C,-0.8063533715, -0.6959495149,0.0195037319\H,-0.7326342256,-1.6429728081,-0.5066871934 \H,-0.8579566757,-0.9074063165,1.0812746906\C,0.4525592675,0.145435466 4,-0.2807449434\H,0.3718058729,1.0910205942,0.248366753\H,0.4735653322 ,0.3871398907,-1.3410538763\C,-2.0554528994,0.0287146076,-0.4210220085 \H,-2.1453875058,0.1964065105,-1.4810233182\C,1.766253999,-0.509012899 8,0.0874884983\C,1.9309415691,-1.6970225164,0.6302164597\H,2.910184604 7,-2.0739381843,0.8565696083\H,1.1105522023,-2.3439460432,0.873145047\ H,2.6353341109,0.0887657447,-0.1291841564\\Version=EM64M-G09RevD.01\St ate=1-A\HF=-231.6909705\RMSD=4.217e-09\RMSF=1.454e-05\Dipole=0.040225, 0.0773983,-0.0769755\Quadrupole=0.2213345,-0.3376839,0.1163494,-0.3346 992,-0.1554804,-0.954627\PG=C01 [X(C6H10)]\\@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 52.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 12:37:57 2014.