Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65113/Gau-28364.inp -scrdir=/home/scan-user-1/run/65113/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28365. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857185.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.28619 0.99152 0. C -0.77109 0.99152 0. C -0.21916 2.4026 0. C -0.76882 3.20713 1.16066 C -2.28394 3.2078 1.16017 C -2.83674 1.79717 1.15888 H -0.39854 0.44589 0.90656 H -0.39579 0.44166 -0.90191 H -2.65888 1.42455 -0.96539 H -2.66179 -0.0627 0.0635 H -0.3928 4.26127 1.09867 H -2.6558 3.7544 0.25385 H -3.95529 1.83224 1.09394 H -0.48777 2.90823 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1218 estimate D2E/DX2 ! ! R4 R(1,10) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,7) 1.1218 estimate D2E/DX2 ! ! R7 R(2,8) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,14) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.1218 estimate D2E/DX2 ! ! R14 R(6,13) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.5638 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.4252 estimate D2E/DX2 ! ! A15 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.3871 estimate D2E/DX2 ! ! A21 A(6,5,12) 109.3914 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 109.5686 estimate D2E/DX2 ! ! A24 A(5,6,13) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -173.1163 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -55.5279 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -55.5104 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,13) 176.4253 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -65.9498 estimate D2E/DX2 ! ! D13 D(9,1,6,13) 55.3933 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D15 D(10,1,6,13) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -65.7889 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 173.1966 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 176.6237 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 55.6092 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D23 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -55.5543 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,12) -65.8064 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 55.5383 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -176.4932 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 65.8893 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286193 0.991519 0.000000 2 6 0 -0.771087 0.991519 0.000000 3 6 0 -0.219156 2.402597 0.000000 4 6 0 -0.768819 3.207134 1.160661 5 6 0 -2.283944 3.207795 1.160172 6 6 0 -2.836744 1.797174 1.158876 7 1 0 -0.398538 0.445885 0.906562 8 1 0 -0.395793 0.441660 -0.901910 9 1 0 -2.658881 1.424548 -0.965385 10 1 0 -2.661790 -0.062701 0.063502 11 1 0 -0.392796 4.261271 1.098666 12 1 0 -2.655799 3.754396 0.253849 13 1 0 -3.955292 1.832235 1.093938 14 1 0 -0.487774 2.908230 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 2.163981 1.121768 2.163967 2.797529 3.353688 8 H 2.165502 1.120996 2.165621 3.470042 3.933039 9 H 1.121775 2.164081 2.800144 3.357085 2.799739 10 H 1.120931 2.165680 3.471050 3.934326 3.470100 11 H 3.934882 3.470079 2.166076 1.120911 2.165649 12 H 2.799024 3.354112 2.798040 2.163908 1.121816 13 H 2.165501 3.470254 3.934555 3.471082 2.165631 14 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 2.799016 0.000000 8 H 3.470230 1.808479 0.000000 9 H 2.164017 3.093722 2.468130 0.000000 10 H 2.165546 2.468141 2.514188 1.808460 0.000000 11 H 3.471063 3.820223 4.311814 4.176415 4.991656 12 H 2.163916 4.058018 4.173443 2.629588 3.821845 13 H 1.120980 3.821986 4.311281 2.467327 2.515100 14 H 3.355745 3.093889 2.469079 2.629642 3.822258 11 12 13 14 11 H 0.000000 12 H 2.468161 0.000000 13 H 4.311800 2.467617 0.000000 14 H 2.469126 2.626940 4.173584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334535 0.288268 0.204402 2 6 0 0.872293 -1.089714 -0.223434 3 6 0 -0.565189 -1.340974 0.184343 4 6 0 -1.484491 -0.261897 -0.351400 5 6 0 -1.022685 1.116036 0.077133 6 6 0 0.415057 1.367680 -0.329086 7 1 0 0.965511 -1.184780 -1.337273 8 1 0 1.534724 -1.867706 0.237594 9 1 0 1.361052 0.341345 1.324607 10 1 0 2.377386 0.466425 -0.166013 11 1 0 -2.527869 -0.439890 0.017547 12 1 0 -1.117059 1.210732 1.190953 13 1 0 0.745113 2.366818 0.057413 14 1 0 -0.635984 -1.369332 1.303428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0256382 4.7719619 2.7404623 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.1805959010 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178684. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 8 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.161032127 A.U. after 22 cycles Convg = 0.7881D-08 -V/T = 2.0120 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22992 -10.22164 -10.21540 -10.20631 -10.19239 Alpha occ. eigenvalues -- -10.18314 -0.83345 -0.73810 -0.72458 -0.59330 Alpha occ. eigenvalues -- -0.57742 -0.51757 -0.47017 -0.43206 -0.41719 Alpha occ. eigenvalues -- -0.39868 -0.38186 -0.35100 -0.33916 -0.32864 Alpha occ. eigenvalues -- -0.23252 -0.17246 Alpha virt. eigenvalues -- -0.10796 -0.08660 0.09028 0.11776 0.13571 Alpha virt. eigenvalues -- 0.14362 0.15901 0.17240 0.17511 0.17783 Alpha virt. eigenvalues -- 0.22831 0.24119 0.26690 0.27573 0.29914 Alpha virt. eigenvalues -- 0.30774 0.51370 0.54254 0.55138 0.55826 Alpha virt. eigenvalues -- 0.56606 0.57565 0.58971 0.60148 0.60874 Alpha virt. eigenvalues -- 0.60934 0.63677 0.66774 0.73506 0.75523 Alpha virt. eigenvalues -- 0.76028 0.78304 0.80903 0.83758 0.85762 Alpha virt. eigenvalues -- 0.86053 0.87426 0.89142 0.91113 0.94661 Alpha virt. eigenvalues -- 0.95727 0.98960 1.05686 1.13173 1.25078 Alpha virt. eigenvalues -- 1.34263 1.39080 1.39266 1.51217 1.57718 Alpha virt. eigenvalues -- 1.59818 1.65004 1.69610 1.74248 1.76363 Alpha virt. eigenvalues -- 1.90273 1.91218 1.91710 1.95929 1.97501 Alpha virt. eigenvalues -- 1.97895 2.00550 2.09280 2.10463 2.15039 Alpha virt. eigenvalues -- 2.17881 2.31022 2.31853 2.35148 2.35880 Alpha virt. eigenvalues -- 2.36751 2.37166 2.60035 2.61156 2.66309 Alpha virt. eigenvalues -- 2.70264 2.70897 2.78574 4.05734 4.16706 Alpha virt. eigenvalues -- 4.19979 4.44803 4.47569 4.52083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020398 0.354476 -0.047983 -0.013815 -0.061470 0.384736 2 C 0.354476 5.072021 0.361673 -0.051232 -0.024006 -0.044219 3 C -0.047983 0.361673 5.167631 0.448309 -0.020743 -0.022946 4 C -0.013815 -0.051232 0.448309 5.223349 0.353679 -0.069703 5 C -0.061470 -0.024006 -0.020743 0.353679 5.189472 0.473452 6 C 0.384736 -0.044219 -0.022946 -0.069703 0.473452 5.241895 7 H -0.032178 0.377335 -0.036185 -0.008031 -0.001378 -0.001940 8 H -0.030076 0.355924 -0.038012 0.005240 0.000096 0.004649 9 H 0.380813 -0.042944 -0.002478 0.001792 -0.020835 -0.050736 10 H 0.348408 -0.028437 0.006268 -0.000355 0.008062 -0.038852 11 H 0.000193 0.005290 -0.050023 0.338529 -0.054210 0.004740 12 H 0.007565 0.000253 -0.002267 -0.038675 0.355877 -0.037682 13 H -0.056511 0.005742 0.000273 0.004769 -0.044675 0.334631 14 H 0.004315 -0.058059 0.362735 -0.042667 0.004027 0.000659 7 8 9 10 11 12 1 C -0.032178 -0.030076 0.380813 0.348408 0.000193 0.007565 2 C 0.377335 0.355924 -0.042944 -0.028437 0.005290 0.000253 3 C -0.036185 -0.038012 -0.002478 0.006268 -0.050023 -0.002267 4 C -0.008031 0.005240 0.001792 -0.000355 0.338529 -0.038675 5 C -0.001378 0.000096 -0.020835 0.008062 -0.054210 0.355877 6 C -0.001940 0.004649 -0.050736 -0.038852 0.004740 -0.037682 7 H 0.569314 -0.032422 0.005696 -0.005932 0.000075 -0.000021 8 H -0.032422 0.613852 -0.001911 -0.004367 -0.000170 0.000042 9 H 0.005696 -0.001911 0.639073 -0.042709 0.000037 0.000635 10 H -0.005932 -0.004367 -0.042709 0.619768 0.000021 -0.000505 11 H 0.000075 -0.000170 0.000037 0.000021 0.640414 -0.003407 12 H -0.000021 0.000042 0.000635 -0.000505 -0.003407 0.530021 13 H 0.000012 -0.000216 -0.005758 -0.001351 -0.000258 -0.001695 14 H 0.004450 -0.006870 0.002135 -0.000343 -0.004079 -0.001771 13 14 1 C -0.056511 0.004315 2 C 0.005742 -0.058059 3 C 0.000273 0.362735 4 C 0.004769 -0.042667 5 C -0.044675 0.004027 6 C 0.334631 0.000659 7 H 0.000012 0.004450 8 H -0.000216 -0.006870 9 H -0.005758 0.002135 10 H -0.001351 -0.000343 11 H -0.000258 -0.004079 12 H -0.001695 -0.001771 13 H 0.663744 0.000126 14 H 0.000126 0.567790 Mulliken atomic charges: 1 1 C -0.258871 2 C -0.283818 3 C -0.126251 4 C -0.151188 5 C -0.157348 6 C -0.178684 7 H 0.161204 8 H 0.134240 9 H 0.137188 10 H 0.140324 11 H 0.122850 12 H 0.191631 13 H 0.101167 14 H 0.167554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018642 2 C 0.011627 3 C 0.041304 4 C -0.028338 5 C 0.034283 6 C -0.077517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 506.2522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6425 Y= -0.8189 Z= 2.0595 Tot= 2.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7947 YY= -40.1700 ZZ= -36.6631 XY= -0.1325 XZ= -1.4033 YZ= 1.3263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4145 YY= -1.9607 ZZ= 1.5462 XY= -0.1325 XZ= -1.4033 YZ= 1.3263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2920 YYY= -1.0068 ZZZ= 6.0154 XYY= 4.0383 XXY= -1.7115 XXZ= 2.3975 XZZ= 0.5170 YZZ= -2.1033 YYZ= 3.9617 XYZ= -0.1453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.3932 YYYY= -319.1331 ZZZZ= -76.5957 XXXY= 3.5393 XXXZ= -4.9054 YYYX= -1.2008 YYYZ= 4.6842 ZZZX= -4.4810 ZZZY= 3.9143 XXYY= -110.3202 XXZZ= -69.0705 YYZZ= -65.7020 XXYZ= 0.1447 YYXZ= -0.7353 ZZXY= -2.1249 N-N= 2.151805959010D+02 E-N=-9.690429643370D+02 KE= 2.304014736897D+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 0.000216648 -0.038191628 0.014480171 2 6 0.028905292 -0.017018868 -0.003375640 3 6 -0.084128640 0.020250361 0.053824244 4 6 0.027445124 0.037182893 -0.094796113 5 6 0.014489755 -0.127174765 0.006346198 6 6 -0.028845899 0.101542690 -0.026080800 7 1 -0.005010992 0.006279900 -0.013708946 8 1 -0.003425594 0.004571023 0.010933369 9 1 -0.001424084 -0.005123195 0.011362018 10 1 0.005921671 0.009881485 -0.007212557 11 1 -0.001458790 -0.013371279 0.003310191 12 1 -0.010745148 0.017406838 0.038991757 13 1 0.011815788 -0.000708889 -0.002019002 14 1 0.046244867 0.004473431 0.007945110 ------------------------------------------------------------------- Cartesian Forces: Max 0.127174765 RMS 0.037097668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070339289 RMS 0.016599415 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.00863 0.01017 0.02196 0.02588 Eigenvalues --- 0.03402 0.04134 0.04583 0.04839 0.05615 Eigenvalues --- 0.06259 0.07555 0.08606 0.08757 0.09178 Eigenvalues --- 0.09193 0.11839 0.11944 0.12534 0.16650 Eigenvalues --- 0.16858 0.22902 0.29538 0.29558 0.29718 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31384 Eigenvalues --- 0.31385 0.31394 0.31463 0.31465 0.31470 Eigenvalues --- 0.31472 RFO step: Lambda=-9.35049965D-02 EMin= 7.98687850D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.06655515 RMS(Int)= 0.00929617 Iteration 2 RMS(Cart)= 0.00839251 RMS(Int)= 0.00208568 Iteration 3 RMS(Cart)= 0.00014040 RMS(Int)= 0.00208103 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00208103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01464 0.00000 0.02812 0.02782 2.89095 R2 2.86291 0.01127 0.00000 0.02842 0.02806 2.89096 R3 2.11985 -0.01129 0.00000 -0.02280 -0.02280 2.09705 R4 2.11825 -0.01168 0.00000 -0.02355 -0.02355 2.09470 R5 2.86327 0.01037 0.00000 0.01997 0.02105 2.88432 R6 2.11983 -0.01580 0.00000 -0.03191 -0.03191 2.08793 R7 2.11838 -0.01219 0.00000 -0.02457 -0.02457 2.09381 R8 2.86376 -0.06479 0.00000 -0.13810 -0.13776 2.72600 R9 2.11967 -0.01589 0.00000 -0.03208 -0.03208 2.08759 R10 2.86317 -0.00610 0.00000 -0.01064 -0.01043 2.85274 R11 2.11821 -0.01324 0.00000 -0.02669 -0.02669 2.09152 R12 2.86307 -0.07034 0.00000 -0.14270 -0.14369 2.71938 R13 2.11992 -0.01946 0.00000 -0.03930 -0.03930 2.08062 R14 2.11834 -0.01170 0.00000 -0.02358 -0.02358 2.09477 A1 1.94271 -0.01350 0.00000 -0.02387 -0.02689 1.91582 A2 1.90946 0.00468 0.00000 0.00583 0.00618 1.91564 A3 1.91248 0.00406 0.00000 0.01210 0.01324 1.92572 A4 1.90952 -0.00092 0.00000 -0.01117 -0.00995 1.89957 A5 1.91244 0.01012 0.00000 0.03002 0.03066 1.94310 A6 1.87599 -0.00410 0.00000 -0.01257 -0.01292 1.86307 A7 1.94364 -0.00480 0.00000 -0.00266 -0.00211 1.94153 A8 1.90933 -0.00174 0.00000 -0.02059 -0.02171 1.88762 A9 1.91217 0.00452 0.00000 0.02266 0.02343 1.93560 A10 1.90923 0.00138 0.00000 0.00199 0.00211 1.91134 A11 1.91225 0.00243 0.00000 0.00414 0.00335 1.91560 A12 1.87595 -0.00169 0.00000 -0.00572 -0.00549 1.87046 A13 1.94153 0.00077 0.00000 0.01950 0.01677 1.95830 A14 1.90983 0.01592 0.00000 0.09552 0.09276 2.00259 A15 1.90967 0.00620 0.00000 0.04256 0.03570 1.94537 A16 1.94195 0.01403 0.00000 0.05263 0.04561 1.98757 A17 1.91265 0.00733 0.00000 0.06526 0.06004 1.97268 A18 1.91244 0.01051 0.00000 0.06360 0.05689 1.96932 A19 1.94385 0.01934 0.00000 0.07834 0.07460 2.01845 A20 1.90917 -0.00323 0.00000 0.01005 0.00720 1.91636 A21 1.90924 0.00358 0.00000 0.02649 0.02398 1.93322 A22 1.94248 0.00998 0.00000 0.05776 0.05259 1.99508 A23 1.91233 0.01086 0.00000 0.05254 0.05091 1.96325 A24 1.91241 -0.00074 0.00000 0.01533 0.01216 1.92457 D1 -0.96330 0.00683 0.00000 0.02501 0.02443 -0.93886 D2 1.14929 0.00430 0.00000 0.01202 0.01151 1.16080 D3 -3.08159 0.00387 0.00000 0.00625 0.00547 -3.07612 D4 1.14914 0.00008 0.00000 -0.00051 -0.00091 1.14823 D5 -3.02145 -0.00245 0.00000 -0.01350 -0.01384 -3.03529 D6 -0.96914 -0.00288 0.00000 -0.01927 -0.01987 -0.98902 D7 -3.08143 0.00022 0.00000 -0.00526 -0.00514 -3.08657 D8 -0.96884 -0.00231 0.00000 -0.01825 -0.01807 -0.98691 D9 1.08347 -0.00274 0.00000 -0.02402 -0.02411 1.05936 D10 0.96137 -0.01241 0.00000 -0.09000 -0.09105 0.87031 D11 3.07920 0.00049 0.00000 0.00237 0.00341 3.08262 D12 -1.15104 -0.00894 0.00000 -0.07444 -0.07554 -1.22658 D13 0.96679 0.00397 0.00000 0.01794 0.01893 0.98572 D14 3.07952 -0.00933 0.00000 -0.07019 -0.07177 3.00775 D15 -1.08583 0.00357 0.00000 0.02218 0.02269 -1.06313 D16 0.96442 0.00384 0.00000 0.00903 0.00848 0.97290 D17 -1.14768 -0.01502 0.00000 -0.12041 -0.12301 -1.27069 D18 -1.14823 0.00819 0.00000 0.03523 0.03554 -1.11270 D19 3.02285 -0.01066 0.00000 -0.09422 -0.09596 2.92689 D20 3.08266 0.00801 0.00000 0.03858 0.03899 3.12166 D21 0.97056 -0.01084 0.00000 -0.09086 -0.09250 0.87806 D22 -0.96406 0.01500 0.00000 0.08799 0.08718 -0.87688 D23 -3.08180 -0.01232 0.00000 -0.07020 -0.07252 3.12886 D24 1.14814 0.03954 0.00000 0.24847 0.24830 1.39644 D25 -0.96960 0.01223 0.00000 0.09029 0.08860 -0.88100 D26 0.96409 -0.01847 0.00000 -0.15402 -0.15574 0.80834 D27 -1.14854 -0.03329 0.00000 -0.24457 -0.24606 -1.39459 D28 3.08195 0.00698 0.00000 0.00511 0.00550 3.08745 D29 0.96933 -0.00784 0.00000 -0.08543 -0.08482 0.88451 D30 -0.96260 0.02343 0.00000 0.16089 0.16095 -0.80164 D31 -3.08039 0.00375 0.00000 0.04679 0.04658 -3.03380 D32 1.14999 0.03427 0.00000 0.24183 0.24272 1.39271 D33 -0.96781 0.01460 0.00000 0.12773 0.12836 -0.83945 Item Value Threshold Converged? Maximum Force 0.070339 0.000450 NO RMS Force 0.016599 0.000300 NO Maximum Displacement 0.357665 0.001800 NO RMS Displacement 0.072969 0.001200 NO Predicted change in Energy=-6.517950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300059 0.959701 -0.022284 2 6 0 -0.770632 0.986169 0.000562 3 6 0 -0.241970 2.417856 -0.020352 4 6 0 -0.775213 3.211664 1.059665 5 6 0 -2.278118 3.143226 1.184152 6 6 0 -2.849553 1.824388 1.113831 7 1 0 -0.431343 0.480932 0.922727 8 1 0 -0.352652 0.420050 -0.855276 9 1 0 -2.667819 1.362075 -0.988880 10 1 0 -2.668415 -0.083246 0.050382 11 1 0 -0.390614 4.249465 1.065020 12 1 0 -2.744508 3.810751 0.443117 13 1 0 -3.956317 1.885488 1.102902 14 1 0 -0.345390 2.934747 -0.991180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529827 0.000000 3 C 2.522291 1.526319 0.000000 4 C 2.926962 2.464660 1.442538 0.000000 5 C 2.494744 2.885532 2.474447 1.509604 0.000000 6 C 1.529831 2.502777 2.904834 2.496067 1.439032 7 H 2.148107 1.104884 2.162622 2.755703 3.250651 8 H 2.185748 1.107996 2.168081 3.411549 3.909267 9 H 1.109712 2.172468 2.817350 3.346561 2.836623 10 H 1.108469 2.178924 3.485419 3.931831 3.442076 11 H 3.956104 3.453489 2.134226 1.106786 2.191034 12 H 2.922776 3.474235 2.901320 2.148757 1.101018 13 H 2.205973 3.488914 3.916821 3.446743 2.098775 14 H 2.942839 2.227407 1.104708 2.113621 2.917357 6 7 8 9 10 6 C 0.000000 7 H 2.772929 0.000000 8 H 3.476213 1.780784 0.000000 9 H 2.160591 3.071234 2.503050 0.000000 10 H 2.191530 2.466530 2.536983 1.780173 0.000000 11 H 3.453948 3.771439 4.284086 4.212029 4.999025 12 H 2.099173 4.082701 4.347833 2.837695 3.914491 13 H 1.108504 3.798774 4.355270 2.511920 2.577286 14 H 3.454678 3.113139 2.518377 2.804814 3.948364 11 12 13 14 11 H 0.000000 12 H 2.473873 0.000000 13 H 4.278325 2.368635 0.000000 14 H 2.441001 2.929225 4.304059 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378893 0.172401 0.213748 2 6 0 0.770587 -1.156076 -0.239557 3 6 0 -0.690626 -1.269234 0.186706 4 6 0 -1.484752 -0.163383 -0.290131 5 6 0 -0.889375 1.190909 0.010405 6 6 0 0.512953 1.333084 -0.279553 7 1 0 0.838718 -1.207797 -1.341125 8 1 0 1.345933 -2.012539 0.164303 9 1 0 1.424629 0.205284 1.322029 10 1 0 2.421402 0.263366 -0.151771 11 1 0 -2.550053 -0.238315 0.000548 12 1 0 -1.102237 1.468539 1.054365 13 1 0 0.880614 2.316882 0.075056 14 1 0 -0.845090 -1.441628 1.266891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0739731 4.8406207 2.7421350 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.6036399571 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178684. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.230283304 A.U. after 17 cycles Convg = 0.4657D-08 -V/T = 2.0112 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 0.007852094 -0.027894594 0.024198615 2 6 0.012960115 -0.005226938 -0.009612553 3 6 -0.063587821 0.007137800 0.043614414 4 6 0.011287828 0.026890061 -0.071496466 5 6 0.020623745 -0.094248276 0.004251679 6 6 -0.019627180 0.069541967 -0.025871353 7 1 0.000080731 0.003115620 -0.005616993 8 1 -0.003283752 0.001729935 0.004518072 9 1 -0.003791626 0.000153502 0.006796041 10 1 0.004658588 0.003805991 -0.003818238 11 1 -0.004324964 -0.005157628 -0.000950350 12 1 -0.010574578 0.022548435 0.035579273 13 1 0.006038686 -0.002661744 -0.006029108 14 1 0.041688134 0.000265870 0.004436966 ------------------------------------------------------------------- Cartesian Forces: Max 0.094248276 RMS 0.027964833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043430476 RMS 0.011987886 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.93D-02 DEPred=-6.52D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 6.47D-01 DXNew= 5.0454D-01 1.9400D+00 Trust test= 1.06D+00 RLast= 6.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.576 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.96767. Iteration 1 RMS(Cart)= 0.08796447 RMS(Int)= 0.05596050 Iteration 2 RMS(Cart)= 0.05049365 RMS(Int)= 0.01215688 Iteration 3 RMS(Cart)= 0.00412266 RMS(Int)= 0.01148887 Iteration 4 RMS(Cart)= 0.00002207 RMS(Int)= 0.01148885 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.01148885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89095 0.00441 0.05474 0.00000 0.05160 2.94256 R2 2.89096 0.00153 0.05520 0.00000 0.05199 2.94295 R3 2.09705 -0.00461 -0.04486 0.00000 -0.04486 2.05220 R4 2.09470 -0.00538 -0.04634 0.00000 -0.04634 2.04837 R5 2.88432 0.00351 0.04142 0.00000 0.04743 2.93176 R6 2.08793 -0.00608 -0.06278 0.00000 -0.06278 2.02515 R7 2.09381 -0.00561 -0.04834 0.00000 -0.04834 2.04547 R8 2.72600 -0.04155 -0.27106 0.00000 -0.26809 2.45791 R9 2.08759 -0.00768 -0.06312 0.00000 -0.06312 2.02448 R10 2.85274 -0.00635 -0.02053 0.00000 -0.01899 2.83375 R11 2.09152 -0.00634 -0.05252 0.00000 -0.05252 2.03900 R12 2.71938 -0.04343 -0.28274 0.00000 -0.28709 2.43228 R13 2.08062 -0.00579 -0.07733 0.00000 -0.07733 2.00329 R14 2.09477 -0.00612 -0.04639 0.00000 -0.04639 2.04838 A1 1.91582 -0.00899 -0.05291 0.00000 -0.07058 1.84524 A2 1.91564 0.00485 0.01215 0.00000 0.01537 1.93101 A3 1.92572 0.00173 0.02606 0.00000 0.03187 1.95759 A4 1.89957 -0.00250 -0.01957 0.00000 -0.01236 1.88722 A5 1.94310 0.00708 0.06032 0.00000 0.06433 2.00743 A6 1.86307 -0.00191 -0.02542 0.00000 -0.02774 1.83534 A7 1.94153 -0.00063 -0.00416 0.00000 0.00303 1.94456 A8 1.88762 -0.00346 -0.04272 0.00000 -0.05087 1.83676 A9 1.93560 0.00409 0.04609 0.00000 0.04982 1.98542 A10 1.91134 -0.00080 0.00415 0.00000 0.00394 1.91528 A11 1.91560 0.00114 0.00660 0.00000 0.00018 1.91578 A12 1.87046 -0.00044 -0.01080 0.00000 -0.00861 1.86185 A13 1.95830 -0.00256 0.03300 0.00000 0.01722 1.97551 A14 2.00259 0.01131 0.18253 0.00000 0.16569 2.16828 A15 1.94537 0.00571 0.07025 0.00000 0.03023 1.97560 A16 1.98757 0.01398 0.08975 0.00000 0.05377 2.04134 A17 1.97268 0.00634 0.11813 0.00000 0.08953 2.06222 A18 1.96932 0.00072 0.11193 0.00000 0.07543 2.04475 A19 2.01845 0.00630 0.14679 0.00000 0.12997 2.14842 A20 1.91636 -0.00167 0.01416 0.00000 -0.00166 1.91471 A21 1.93322 0.00820 0.04718 0.00000 0.03306 1.96628 A22 1.99508 0.01042 0.10349 0.00000 0.07549 2.07057 A23 1.96325 0.00472 0.10018 0.00000 0.09192 2.05516 A24 1.92457 -0.00018 0.02393 0.00000 0.00731 1.93188 D1 -0.93886 0.00553 0.04808 0.00000 0.04421 -0.89466 D2 1.16080 0.00194 0.02265 0.00000 0.01920 1.18001 D3 -3.07612 0.00164 0.01076 0.00000 0.00474 -3.07137 D4 1.14823 -0.00009 -0.00179 0.00000 -0.00367 1.14456 D5 -3.03529 -0.00368 -0.02722 0.00000 -0.02868 -3.06396 D6 -0.98902 -0.00398 -0.03911 0.00000 -0.04314 -1.03215 D7 -3.08657 0.00153 -0.01012 0.00000 -0.00878 -3.09535 D8 -0.98691 -0.00206 -0.03555 0.00000 -0.03378 -1.02069 D9 1.05936 -0.00236 -0.04744 0.00000 -0.04824 1.01112 D10 0.87031 -0.00996 -0.17916 0.00000 -0.18068 0.68964 D11 3.08262 0.00281 0.00672 0.00000 0.01408 3.09670 D12 -1.22658 -0.00893 -0.14863 0.00000 -0.15237 -1.37895 D13 0.98572 0.00384 0.03724 0.00000 0.04238 1.02811 D14 3.00775 -0.00920 -0.14123 0.00000 -0.14827 2.85948 D15 -1.06313 0.00356 0.04465 0.00000 0.04649 -1.01664 D16 0.97290 -0.00123 0.01669 0.00000 0.01254 0.98544 D17 -1.27069 -0.01702 -0.24205 0.00000 -0.25833 -1.52902 D18 -1.11270 0.00398 0.06992 0.00000 0.07100 -1.04170 D19 2.92689 -0.01181 -0.18882 0.00000 -0.19987 2.72702 D20 3.12166 0.00433 0.07672 0.00000 0.07902 -3.08251 D21 0.87806 -0.01146 -0.18202 0.00000 -0.19185 0.68621 D22 -0.87688 0.01158 0.17154 0.00000 0.16458 -0.71230 D23 3.12886 -0.00853 -0.14270 0.00000 -0.15052 2.97834 D24 1.39644 0.02995 0.48858 0.00000 0.47683 1.87327 D25 -0.88100 0.00984 0.17434 0.00000 0.16172 -0.71928 D26 0.80834 -0.01830 -0.30645 0.00000 -0.31199 0.49636 D27 -1.39459 -0.03310 -0.48416 0.00000 -0.48638 -1.88098 D28 3.08745 0.00454 0.01081 0.00000 0.00702 3.09447 D29 0.88451 -0.01027 -0.16689 0.00000 -0.16738 0.71713 D30 -0.80164 0.02074 0.31670 0.00000 0.31654 -0.48511 D31 -3.03380 0.00589 0.09166 0.00000 0.09386 -2.93995 D32 1.39271 0.03066 0.47760 0.00000 0.47997 1.87268 D33 -0.83945 0.01580 0.25256 0.00000 0.25729 -0.58216 Item Value Threshold Converged? Maximum Force 0.043430 0.000450 NO RMS Force 0.011988 0.000300 NO Maximum Displacement 0.697382 0.001800 NO RMS Displacement 0.135050 0.001200 NO Predicted change in Energy=-8.702396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332989 0.901169 -0.063072 2 6 0 -0.779853 0.991974 0.001673 3 6 0 -0.295082 2.464045 -0.068392 4 6 0 -0.806880 3.216570 0.860862 5 6 0 -2.257847 3.011658 1.179246 6 6 0 -2.858936 1.884116 1.024359 7 1 0 -0.512108 0.567449 0.948537 8 1 0 -0.276773 0.404473 -0.755543 9 1 0 -2.696289 1.239804 -1.028826 10 1 0 -2.687222 -0.118919 0.031193 11 1 0 -0.411510 4.212881 0.984446 12 1 0 -2.823334 3.829750 0.812156 13 1 0 -3.931927 2.006121 1.117970 14 1 0 -0.101854 2.992178 -0.980225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557135 0.000000 3 C 2.568204 1.551419 0.000000 4 C 2.922969 2.384903 1.300671 0.000000 5 C 2.450136 2.765911 2.389336 1.499554 0.000000 6 C 1.557341 2.482818 2.846712 2.452162 1.287109 7 H 2.109581 1.071663 2.162943 2.666912 3.012472 8 H 2.225814 1.082416 2.171254 3.286589 3.803351 9 H 1.085975 2.189994 2.861292 3.323912 2.864836 10 H 1.083949 2.207490 3.521924 3.917847 3.361979 11 H 3.969485 3.387589 2.044615 1.078993 2.211299 12 H 3.095650 3.589661 3.005424 2.108186 1.060097 13 H 2.274287 3.494307 3.852764 3.361133 1.953818 14 H 3.192406 2.329082 1.071309 1.984191 3.051557 6 7 8 9 10 6 C 0.000000 7 H 2.692018 0.000000 8 H 3.467703 1.727957 0.000000 9 H 2.158046 3.022032 2.574203 0.000000 10 H 2.242323 2.458403 2.589046 1.723325 0.000000 11 H 3.378555 3.646997 4.189234 4.255898 4.985183 12 H 1.957496 4.000372 4.546996 3.180122 4.027457 13 H 1.083955 3.713980 4.408569 2.592832 2.691871 14 H 3.584364 3.125339 2.603324 3.131178 4.169655 11 12 13 14 11 H 0.000000 12 H 2.448136 0.000000 13 H 4.157037 2.155951 0.000000 14 H 2.333653 3.364611 4.477074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423124 -0.195609 0.228918 2 6 0 0.434037 -1.289376 -0.271130 3 6 0 -1.016481 -0.997403 0.195402 4 6 0 -1.448253 0.172013 -0.175792 5 6 0 -0.480865 1.314188 -0.084929 6 6 0 0.793405 1.165936 -0.189364 7 1 0 0.485457 -1.247865 -1.340753 8 1 0 0.715050 -2.294879 0.014564 9 1 0 1.498836 -0.214343 1.312089 10 1 0 2.432621 -0.362888 -0.128685 11 1 0 -2.493046 0.398782 -0.030157 12 1 0 -0.753557 1.950558 0.717864 13 1 0 1.309789 2.072458 0.104785 14 1 0 -1.424954 -1.320314 1.131661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3297093 4.9341587 2.7934524 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.0049612497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178420. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.298847445 A.U. after 15 cycles Convg = 0.7493D-08 -V/T = 2.0078 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 0.020629216 -0.001878779 0.034921769 2 6 -0.011176069 0.013908919 -0.026057417 3 6 -0.010306430 -0.059754491 -0.021101646 4 6 -0.035254576 0.052383538 0.026884890 5 6 0.073380884 0.034545855 0.015859457 6 6 -0.049450261 -0.063395098 -0.042279606 7 1 0.009847817 -0.002498067 0.014335475 8 1 -0.000433625 -0.006854583 -0.008928069 9 1 -0.007184614 0.008282503 -0.005103610 10 1 0.001387931 -0.009469140 0.004330533 11 1 -0.005852513 0.014120741 -0.003808473 12 1 -0.015025462 0.036470770 0.031533041 13 1 -0.009901438 -0.009729597 -0.008920484 14 1 0.039339139 -0.006132571 -0.011665860 ------------------------------------------------------------------- Cartesian Forces: Max 0.073380884 RMS 0.027621356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.093082787 RMS 0.017425954 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.00689 0.00792 0.01167 0.01329 Eigenvalues --- 0.01897 0.02131 0.03742 0.04336 0.05772 Eigenvalues --- 0.06417 0.08138 0.08542 0.09254 0.10646 Eigenvalues --- 0.11716 0.13157 0.13775 0.14393 0.17907 Eigenvalues --- 0.18395 0.22366 0.28876 0.29437 0.29969 Eigenvalues --- 0.30659 0.30842 0.31062 0.31380 0.31385 Eigenvalues --- 0.31391 0.31430 0.31464 0.31467 0.31471 Eigenvalues --- 0.43789 RFO step: Lambda=-7.98924496D-02 EMin= 6.51937924D-03 Quartic linear search produced a step of 0.03457. Iteration 1 RMS(Cart)= 0.09172169 RMS(Int)= 0.01559875 Iteration 2 RMS(Cart)= 0.01454720 RMS(Int)= 0.00197924 Iteration 3 RMS(Cart)= 0.00041814 RMS(Int)= 0.00193622 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00193622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94256 -0.00700 0.00178 -0.02416 -0.02167 2.92088 R2 2.94295 -0.00912 0.00180 -0.02815 -0.02750 2.91545 R3 2.05220 0.00952 -0.00155 0.02413 0.02258 2.07478 R4 2.04837 0.00884 -0.00160 0.02264 0.02103 2.06940 R5 2.93176 -0.00448 0.00164 -0.02195 -0.01985 2.91191 R6 2.02515 0.01611 -0.00217 0.03852 0.03635 2.06150 R7 2.04547 0.00977 -0.00167 0.02446 0.02279 2.06826 R8 2.45791 0.07662 -0.00927 0.15767 0.14952 2.60743 R9 2.02448 0.01400 -0.00218 0.03348 0.03129 2.05577 R10 2.83375 -0.00355 -0.00066 -0.00504 -0.00589 2.82786 R11 2.03900 0.01046 -0.00182 0.02605 0.02424 2.06324 R12 2.43228 0.09308 -0.00993 0.19197 0.18111 2.61339 R13 2.00329 0.02524 -0.00267 0.05782 0.05514 2.05843 R14 2.04838 0.00793 -0.00160 0.02039 0.01879 2.06717 A1 1.84524 0.01076 -0.00244 0.03537 0.03242 1.87766 A2 1.93101 -0.00061 0.00053 0.00581 0.00580 1.93681 A3 1.95759 -0.00460 0.00110 -0.01933 -0.01713 1.94046 A4 1.88722 -0.00439 -0.00043 -0.02296 -0.02362 1.86359 A5 2.00743 -0.00541 0.00222 -0.01573 -0.01307 1.99437 A6 1.83534 0.00390 -0.00096 0.01586 0.01471 1.85005 A7 1.94456 0.01131 0.00010 0.02395 0.02120 1.96576 A8 1.83676 -0.00573 -0.00176 -0.01650 -0.01620 1.82055 A9 1.98542 -0.00016 0.00172 0.00605 0.00712 1.99253 A10 1.91528 -0.00445 0.00014 -0.02568 -0.02491 1.89037 A11 1.91578 -0.00398 0.00001 0.00527 0.00607 1.92186 A12 1.86185 0.00231 -0.00030 0.00330 0.00267 1.86452 A13 1.97551 0.00128 0.00060 0.01194 0.01076 1.98627 A14 2.16828 -0.00511 0.00573 -0.00480 -0.00495 2.16333 A15 1.97560 0.00936 0.00105 0.06035 0.05897 2.03457 A16 2.04134 0.00008 0.00186 0.03041 0.02901 2.07034 A17 2.06222 0.01150 0.00310 0.04919 0.04714 2.10936 A18 2.04475 -0.00639 0.00261 -0.00890 -0.01079 2.03397 A19 2.14842 -0.02077 0.00449 -0.04129 -0.04069 2.10773 A20 1.91471 0.00626 -0.00006 0.03012 0.02961 1.94432 A21 1.96628 0.01719 0.00114 0.07222 0.07430 2.04058 A22 2.07057 0.00845 0.00261 0.03789 0.03550 2.10608 A23 2.05516 -0.00918 0.00318 -0.01373 -0.01314 2.04202 A24 1.93188 0.00878 0.00025 0.04865 0.04815 1.98003 D1 -0.89466 -0.00151 0.00153 0.00211 0.00385 -0.89081 D2 1.18001 -0.00430 0.00066 -0.02585 -0.02473 1.15528 D3 -3.07137 -0.00517 0.00016 -0.02903 -0.02798 -3.09936 D4 1.14456 -0.00095 -0.00013 -0.00213 -0.00261 1.14195 D5 -3.06396 -0.00373 -0.00099 -0.03009 -0.03118 -3.09515 D6 -1.03215 -0.00460 -0.00149 -0.03328 -0.03444 -1.06660 D7 -3.09535 0.00063 -0.00030 0.00928 0.00865 -3.08670 D8 -1.02069 -0.00215 -0.00117 -0.01868 -0.01993 -1.04061 D9 1.01112 -0.00303 -0.00167 -0.02186 -0.02319 0.98794 D10 0.68964 -0.00909 -0.00625 -0.07854 -0.08624 0.60340 D11 3.09670 0.00562 0.00049 0.04237 0.04129 3.13799 D12 -1.37895 -0.01184 -0.00527 -0.09245 -0.09784 -1.47679 D13 1.02811 0.00287 0.00147 0.02846 0.02969 1.05780 D14 2.85948 -0.01042 -0.00513 -0.08698 -0.09257 2.76692 D15 -1.01664 0.00428 0.00161 0.03393 0.03496 -0.98169 D16 0.98544 -0.00599 0.00043 -0.03874 -0.03672 0.94872 D17 -1.52902 -0.01900 -0.00893 -0.17602 -0.18257 -1.71159 D18 -1.04170 -0.00293 0.00245 -0.01694 -0.01383 -1.05553 D19 2.72702 -0.01595 -0.00691 -0.15422 -0.15969 2.56734 D20 -3.08251 -0.00081 0.00273 -0.00900 -0.00607 -3.08858 D21 0.68621 -0.01382 -0.00663 -0.14628 -0.15192 0.53429 D22 -0.71230 0.00552 0.00569 0.09093 0.10064 -0.61165 D23 2.97834 -0.00204 -0.00520 -0.03721 -0.04305 2.93529 D24 1.87327 0.01203 0.01649 0.19054 0.21290 2.08616 D25 -0.71928 0.00447 0.00559 0.06241 0.06920 -0.65008 D26 0.49636 -0.01583 -0.01079 -0.18428 -0.19260 0.30375 D27 -1.88098 -0.02826 -0.01682 -0.29657 -0.31193 -2.19291 D28 3.09447 -0.00267 0.00024 -0.03908 -0.03717 3.05729 D29 0.71713 -0.01510 -0.00579 -0.15137 -0.15650 0.56063 D30 -0.48511 0.01265 0.01094 0.16433 0.17567 -0.30944 D31 -2.93995 0.00598 0.00325 0.07555 0.07607 -2.86388 D32 1.87268 0.02066 0.01660 0.26179 0.28089 2.15357 D33 -0.58216 0.01399 0.00890 0.17301 0.18128 -0.40087 Item Value Threshold Converged? Maximum Force 0.093083 0.000450 NO RMS Force 0.017426 0.000300 NO Maximum Displacement 0.536515 0.001800 NO RMS Displacement 0.099519 0.001200 NO Predicted change in Energy=-6.213126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328867 0.882714 -0.077339 2 6 0 -0.787475 0.983651 -0.022542 3 6 0 -0.284506 2.436692 -0.123134 4 6 0 -0.839308 3.284193 0.813755 5 6 0 -2.262894 3.068589 1.221490 6 6 0 -2.897720 1.866864 0.965759 7 1 0 -0.526937 0.598337 0.964228 8 1 0 -0.271023 0.355050 -0.754672 9 1 0 -2.709111 1.203517 -1.056082 10 1 0 -2.662426 -0.152330 0.051592 11 1 0 -0.431678 4.284087 0.975372 12 1 0 -2.853901 3.974957 1.096067 13 1 0 -3.986635 1.922403 1.054024 14 1 0 0.069876 2.894544 -1.044135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545665 0.000000 3 C 2.568337 1.540916 0.000000 4 C 2.963095 2.448381 1.379791 0.000000 5 C 2.543493 2.841028 2.474131 1.496439 0.000000 6 C 1.542789 2.491975 2.887780 2.503794 1.382948 7 H 2.100639 1.090900 2.149576 2.708143 3.030161 8 H 2.229783 1.094475 2.175375 3.370873 3.903340 9 H 1.097924 2.192996 2.875730 3.364768 2.977405 10 H 1.095080 2.193489 3.519669 3.964131 3.450015 11 H 4.034459 3.466309 2.154354 1.091820 2.211642 12 H 3.348807 3.803855 3.233342 2.148357 1.089277 13 H 2.260339 3.503553 3.918668 3.437713 2.076794 14 H 3.276602 2.330281 1.087869 2.104803 3.256557 6 7 8 9 10 6 C 0.000000 7 H 2.688824 0.000000 8 H 3.484968 1.754793 0.000000 9 H 2.136222 3.034762 2.599042 0.000000 10 H 2.228948 2.440639 2.574161 1.751411 0.000000 11 H 3.453175 3.686997 4.296067 4.336291 5.050881 12 H 2.112571 4.102890 4.816661 3.511922 4.261700 13 H 1.093898 3.705500 4.419701 2.569322 2.657615 14 H 3.728595 3.108420 2.578571 3.253073 4.236689 11 12 13 14 11 H 0.000000 12 H 2.444850 0.000000 13 H 4.268660 2.344746 0.000000 14 H 2.502158 3.781035 4.669327 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444162 0.128400 0.221513 2 6 0 0.742014 -1.153989 -0.280032 3 6 0 -0.721516 -1.251937 0.192101 4 6 0 -1.485150 -0.148339 -0.128454 5 6 0 -0.838196 1.200898 -0.110073 6 6 0 0.538889 1.325498 -0.135744 7 1 0 0.745799 -1.056126 -1.366527 8 1 0 1.276578 -2.079245 -0.043350 9 1 0 1.542350 0.120583 1.315010 10 1 0 2.463276 0.201405 -0.172540 11 1 0 -2.571760 -0.169766 -0.024099 12 1 0 -1.384312 1.894909 0.527602 13 1 0 0.891538 2.319153 0.155636 14 1 0 -1.044686 -1.834095 1.052399 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1020402 4.8056699 2.6726865 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.7413758294 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.349128913 A.U. after 15 cycles Convg = 0.2620D-08 -V/T = 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010341778 0.004546138 0.021994666 2 6 0.000731151 0.006783491 -0.012408848 3 6 -0.035867158 0.002846290 0.027858513 4 6 -0.008325966 0.001395190 -0.026543020 5 6 0.015874904 -0.039800884 -0.018272053 6 6 -0.003466778 0.032560802 -0.019556290 7 1 0.007003499 -0.000128323 0.002909788 8 1 -0.004334932 -0.002113786 -0.002978735 9 1 -0.004225510 0.002622866 -0.001167755 10 1 0.002303298 -0.001323545 0.002650837 11 1 -0.004798349 0.002489971 -0.008642301 12 1 -0.002492706 0.003584635 0.030877842 13 1 0.000811716 -0.004848174 -0.002751671 14 1 0.026445054 -0.008614671 0.006029027 ------------------------------------------------------------------- Cartesian Forces: Max 0.039800884 RMS 0.014905203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024544814 RMS 0.007071170 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.03D-02 DEPred=-6.21D-02 R= 8.09D-01 SS= 1.41D+00 RLast= 7.58D-01 DXNew= 8.4853D-01 2.2752D+00 Trust test= 8.09D-01 RLast= 7.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.00684 0.00767 0.01001 0.01156 Eigenvalues --- 0.01605 0.01727 0.03596 0.04235 0.05742 Eigenvalues --- 0.06333 0.08351 0.08789 0.09488 0.11178 Eigenvalues --- 0.12716 0.13613 0.14304 0.14998 0.18387 Eigenvalues --- 0.18825 0.22174 0.27689 0.29367 0.29728 Eigenvalues --- 0.30318 0.30823 0.31117 0.31362 0.31385 Eigenvalues --- 0.31388 0.31424 0.31462 0.31467 0.31471 Eigenvalues --- 0.58313 RFO step: Lambda=-6.18707105D-02 EMin= 6.35933986D-03 Quartic linear search produced a step of 0.62088. Iteration 1 RMS(Cart)= 0.07815954 RMS(Int)= 0.05342502 Iteration 2 RMS(Cart)= 0.04574001 RMS(Int)= 0.00602740 Iteration 3 RMS(Cart)= 0.00464076 RMS(Int)= 0.00390262 Iteration 4 RMS(Cart)= 0.00003710 RMS(Int)= 0.00390241 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00390241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92088 -0.00628 -0.01346 -0.00196 -0.01414 2.90675 R2 2.91545 -0.01227 -0.01707 -0.02309 -0.04112 2.87433 R3 2.07478 0.00327 0.01402 -0.00363 0.01039 2.08517 R4 2.06940 0.00086 0.01306 -0.01019 0.00287 2.07227 R5 2.91191 -0.01192 -0.01232 -0.02138 -0.03223 2.87968 R6 2.06150 0.00435 0.02257 -0.00761 0.01496 2.07646 R7 2.06826 0.00116 0.01415 -0.01014 0.00401 2.07227 R8 2.60743 -0.02015 0.09283 -0.13435 -0.04068 2.56675 R9 2.05577 -0.00012 0.01943 -0.01844 0.00099 2.05676 R10 2.82786 -0.00934 -0.00366 -0.02710 -0.03173 2.79613 R11 2.06324 -0.00079 0.01505 -0.01686 -0.00181 2.06143 R12 2.61339 -0.02454 0.11245 -0.16814 -0.05752 2.55588 R13 2.05843 0.00078 0.03424 -0.02779 0.00644 2.06488 R14 2.06717 -0.00128 0.01167 -0.01541 -0.00374 2.06343 A1 1.87766 0.00037 0.02013 -0.00860 0.01150 1.88916 A2 1.93681 0.00358 0.00360 0.02523 0.02742 1.96423 A3 1.94046 -0.00276 -0.01064 -0.01368 -0.02264 1.91782 A4 1.86359 -0.00182 -0.01467 -0.00527 -0.02050 1.84309 A5 1.99437 -0.00018 -0.00811 -0.00015 -0.00811 1.98626 A6 1.85005 0.00105 0.00913 0.00453 0.01365 1.86370 A7 1.96576 -0.00252 0.01316 -0.01161 -0.00215 1.96360 A8 1.82055 0.00023 -0.01006 0.00469 -0.00322 1.81734 A9 1.99253 0.00122 0.00442 0.00245 0.00602 1.99855 A10 1.89037 -0.00211 -0.01547 -0.01989 -0.03473 1.85563 A11 1.92186 0.00311 0.00377 0.02374 0.02875 1.95061 A12 1.86452 -0.00024 0.00166 -0.00197 -0.00052 1.86401 A13 1.98627 -0.00005 0.00668 0.01556 0.01460 2.00087 A14 2.16333 -0.00318 -0.00307 -0.00183 -0.01379 2.14954 A15 2.03457 0.00583 0.03661 0.03068 0.06240 2.09697 A16 2.07034 0.00485 0.01801 0.02815 0.03418 2.10453 A17 2.10936 -0.00012 0.02927 0.00147 0.02177 2.13113 A18 2.03397 -0.00173 -0.00670 0.01586 0.00033 2.03430 A19 2.10773 0.00042 -0.02526 0.04187 0.00465 2.11238 A20 1.94432 0.00384 0.01838 0.03710 0.05082 1.99514 A21 2.04058 0.00096 0.04613 0.00538 0.04665 2.08723 A22 2.10608 0.00118 0.02204 0.00116 0.01219 2.11827 A23 2.04202 -0.00050 -0.00816 0.02560 0.01156 2.05358 A24 1.98003 0.00343 0.02990 0.02835 0.05557 2.03560 D1 -0.89081 0.00112 0.00239 0.00792 0.01077 -0.88003 D2 1.15528 -0.00252 -0.01535 -0.01883 -0.03336 1.12192 D3 -3.09936 -0.00205 -0.01737 -0.01704 -0.03297 -3.13233 D4 1.14195 0.00111 -0.00162 0.01030 0.00820 1.15015 D5 -3.09515 -0.00254 -0.01936 -0.01645 -0.03594 -3.13108 D6 -1.06660 -0.00206 -0.02138 -0.01466 -0.03555 -1.10214 D7 -3.08670 0.00295 0.00537 0.02337 0.02803 -3.05867 D8 -1.04061 -0.00070 -0.01237 -0.00339 -0.01611 -1.05672 D9 0.98794 -0.00022 -0.01440 -0.00159 -0.01572 0.97222 D10 0.60340 -0.00217 -0.05354 -0.04058 -0.09657 0.50683 D11 3.13799 0.00621 0.02564 0.06634 0.08841 -3.05679 D12 -1.47679 -0.00559 -0.06074 -0.06286 -0.12366 -1.60045 D13 1.05780 0.00279 0.01843 0.04407 0.06132 1.11912 D14 2.76692 -0.00559 -0.05747 -0.06490 -0.12267 2.64424 D15 -0.98169 0.00279 0.02171 0.04203 0.06231 -0.91937 D16 0.94872 -0.00484 -0.02280 -0.05613 -0.07826 0.87047 D17 -1.71159 -0.01245 -0.11335 -0.16589 -0.27481 -1.98641 D18 -1.05553 -0.00243 -0.00859 -0.04319 -0.05258 -1.10812 D19 2.56734 -0.01003 -0.09915 -0.15295 -0.24914 2.31820 D20 -3.08858 -0.00265 -0.00377 -0.04251 -0.04722 -3.13580 D21 0.53429 -0.01025 -0.09432 -0.15227 -0.24378 0.29051 D22 -0.61165 0.00773 0.06249 0.13992 0.20478 -0.40687 D23 2.93529 -0.00024 -0.02673 0.00962 -0.02045 2.91484 D24 2.08616 0.01225 0.13218 0.23195 0.37316 2.45933 D25 -0.65008 0.00428 0.04297 0.10165 0.14793 -0.50215 D26 0.30375 -0.01110 -0.11958 -0.18618 -0.30348 0.00028 D27 -2.19291 -0.01930 -0.19367 -0.31267 -0.50693 -2.69984 D28 3.05729 -0.00319 -0.02308 -0.06494 -0.08590 2.97139 D29 0.56063 -0.01139 -0.09717 -0.19142 -0.28935 0.27128 D30 -0.30944 0.00844 0.10907 0.13431 0.24200 -0.06744 D31 -2.86388 0.00157 0.04723 0.03136 0.07275 -2.79113 D32 2.15357 0.01805 0.17440 0.27941 0.45630 2.60987 D33 -0.40087 0.01118 0.11255 0.17646 0.28706 -0.11382 Item Value Threshold Converged? Maximum Force 0.024545 0.000450 NO RMS Force 0.007071 0.000300 NO Maximum Displacement 0.714647 0.001800 NO RMS Displacement 0.119984 0.001200 NO Predicted change in Energy=-4.621946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330922 0.903017 -0.103564 2 6 0 -0.797405 0.998801 -0.031714 3 6 0 -0.296199 2.432755 -0.153073 4 6 0 -0.910116 3.319066 0.673028 5 6 0 -2.262463 3.040291 1.204819 6 6 0 -2.917050 1.901318 0.883037 7 1 0 -0.555897 0.672681 0.989419 8 1 0 -0.266989 0.323618 -0.713853 9 1 0 -2.727144 1.194406 -1.091310 10 1 0 -2.648627 -0.131707 0.072335 11 1 0 -0.516985 4.322532 0.841812 12 1 0 -2.832688 3.932602 1.474242 13 1 0 -4.000717 1.905074 1.016960 14 1 0 0.290600 2.788813 -0.997752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538184 0.000000 3 C 2.546104 1.523863 0.000000 4 C 2.908449 2.427548 1.358265 0.000000 5 C 2.506889 2.800552 2.465596 1.479649 0.000000 6 C 1.521030 2.478749 2.867892 2.466150 1.352511 7 H 2.097232 1.098815 2.114377 2.688666 2.926490 8 H 2.228896 1.096598 2.182609 3.362998 3.878599 9 H 1.103423 2.210180 2.885011 3.305853 2.982521 10 H 1.096600 2.171612 3.487290 3.910382 3.390165 11 H 3.984618 3.448024 2.147045 1.090864 2.196044 12 H 3.452481 3.875237 3.366225 2.171325 1.092686 13 H 2.246755 3.490308 3.920571 3.416062 2.084595 14 H 3.350847 2.306757 1.088391 2.124710 3.381226 6 7 8 9 10 6 C 0.000000 7 H 2.663815 0.000000 8 H 3.473041 1.762512 0.000000 9 H 2.105667 3.052204 2.636875 0.000000 10 H 2.205103 2.422314 2.549042 1.766016 0.000000 11 H 3.409441 3.653042 4.298128 4.290331 4.997624 12 H 2.117251 4.005735 4.939163 3.753787 4.303235 13 H 1.091918 3.658734 4.408791 2.563560 2.620866 14 H 3.822830 3.023810 2.543362 3.414332 4.279437 11 12 13 14 11 H 0.000000 12 H 2.431973 0.000000 13 H 4.243957 2.384170 0.000000 14 H 2.527545 4.144145 4.822392 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426015 0.109244 0.231400 2 6 0 0.719227 -1.150586 -0.297079 3 6 0 -0.728029 -1.246851 0.170191 4 6 0 -1.462031 -0.120672 -0.024347 5 6 0 -0.800465 1.197053 -0.148013 6 6 0 0.544980 1.311677 -0.071030 7 1 0 0.683123 -1.001333 -1.385111 8 1 0 1.265581 -2.085382 -0.123355 9 1 0 1.546549 0.098024 1.328163 10 1 0 2.432991 0.179421 -0.197094 11 1 0 -2.548980 -0.113960 0.067747 12 1 0 -1.431014 2.044911 0.130387 13 1 0 0.938999 2.301654 0.167673 14 1 0 -1.085439 -2.022525 0.844862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1346392 4.9459016 2.7052649 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4536895561 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.391225792 A.U. after 13 cycles Convg = 0.7906D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004094736 0.004799625 0.008970948 2 6 0.004782594 0.000978391 -0.004634367 3 6 -0.022485160 0.003140731 0.008300661 4 6 -0.002568595 0.002627160 -0.007240245 5 6 0.009813887 -0.002946787 -0.010424452 6 6 -0.009665755 0.010143091 -0.011293654 7 1 0.004488200 -0.002490829 -0.000550135 8 1 -0.004799718 0.000003548 -0.002228796 9 1 0.000292687 -0.001727699 -0.001333600 10 1 -0.000074740 0.000748128 0.001528575 11 1 -0.003681958 0.001752936 -0.009020416 12 1 0.002670267 -0.006434620 0.015999280 13 1 0.001293806 -0.004571833 0.001970812 14 1 0.015839749 -0.006021841 0.009955389 ------------------------------------------------------------------- Cartesian Forces: Max 0.022485160 RMS 0.007288320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010426461 RMS 0.003570452 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.21D-02 DEPred=-4.62D-02 R= 9.11D-01 SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.4270D+00 3.4142D+00 Trust test= 9.11D-01 RLast= 1.14D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00625 0.00714 0.00798 0.00956 Eigenvalues --- 0.01128 0.01929 0.03482 0.04253 0.05715 Eigenvalues --- 0.06342 0.08485 0.08855 0.09556 0.11508 Eigenvalues --- 0.13790 0.14384 0.15124 0.15788 0.18953 Eigenvalues --- 0.19674 0.21831 0.26672 0.29285 0.29555 Eigenvalues --- 0.30103 0.30851 0.31166 0.31364 0.31385 Eigenvalues --- 0.31418 0.31421 0.31464 0.31468 0.31471 Eigenvalues --- 0.59078 RFO step: Lambda=-1.23423641D-02 EMin= 5.57151839D-03 Quartic linear search produced a step of 0.96036. Iteration 1 RMS(Cart)= 0.08979552 RMS(Int)= 0.07999300 Iteration 2 RMS(Cart)= 0.06030504 RMS(Int)= 0.01216938 Iteration 3 RMS(Cart)= 0.01017581 RMS(Int)= 0.00643181 Iteration 4 RMS(Cart)= 0.00017365 RMS(Int)= 0.00642932 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00642932 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00642932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90675 -0.00219 -0.01358 0.00351 -0.00852 2.89823 R2 2.87433 -0.00363 -0.03949 0.00899 -0.02903 2.84530 R3 2.08517 0.00063 0.00998 -0.00535 0.00463 2.08980 R4 2.07227 -0.00044 0.00276 -0.00520 -0.00245 2.06983 R5 2.87968 -0.00468 -0.03095 0.00852 -0.02154 2.85814 R6 2.07646 0.00122 0.01436 -0.00524 0.00912 2.08558 R7 2.07227 -0.00094 0.00385 -0.00889 -0.00503 2.06724 R8 2.56675 -0.00765 -0.03907 0.00308 -0.03741 2.52934 R9 2.05676 -0.00116 0.00095 -0.00722 -0.00628 2.05048 R10 2.79613 -0.00409 -0.03047 -0.00042 -0.03305 2.76308 R11 2.06143 -0.00111 -0.00173 -0.00489 -0.00663 2.05481 R12 2.55588 -0.00128 -0.05524 0.04455 -0.01134 2.54454 R13 2.06488 -0.00270 0.00619 -0.01870 -0.01251 2.05237 R14 2.06343 -0.00106 -0.00359 -0.00323 -0.00682 2.05660 A1 1.88916 0.00104 0.01104 0.00335 0.01775 1.90691 A2 1.96423 0.00083 0.02634 -0.00657 0.01524 1.97947 A3 1.91782 -0.00153 -0.02174 -0.00716 -0.02723 1.89059 A4 1.84309 0.00067 -0.01969 0.04907 0.02786 1.87095 A5 1.98626 -0.00102 -0.00779 -0.02200 -0.03169 1.95457 A6 1.86370 0.00010 0.01311 -0.01551 -0.00145 1.86225 A7 1.96360 -0.00210 -0.00207 -0.00399 -0.01196 1.95164 A8 1.81734 0.00052 -0.00309 0.00564 0.00503 1.82237 A9 1.99855 -0.00058 0.00578 -0.02302 -0.01692 1.98163 A10 1.85563 -0.00029 -0.03336 0.03006 -0.00148 1.85415 A11 1.95061 0.00289 0.02762 0.00433 0.03367 1.98428 A12 1.86401 -0.00056 -0.00050 -0.00862 -0.00976 1.85425 A13 2.00087 0.00372 0.01402 0.05171 0.04652 2.04739 A14 2.14954 -0.00436 -0.01324 -0.02483 -0.05029 2.09925 A15 2.09697 0.00178 0.05992 -0.00975 0.03886 2.13583 A16 2.10453 -0.00068 0.03283 -0.01781 -0.00043 2.10410 A17 2.13113 -0.00091 0.02091 -0.02305 -0.00660 2.12452 A18 2.03430 0.00205 0.00032 0.02021 0.01635 2.05065 A19 2.11238 0.00070 0.00446 0.00874 -0.00522 2.10715 A20 1.99514 0.00377 0.04881 0.03154 0.06797 2.06311 A21 2.08723 -0.00250 0.04480 -0.02327 0.00760 2.09484 A22 2.11827 -0.00188 0.01171 -0.01416 -0.01697 2.10129 A23 2.05358 0.00043 0.01110 0.01975 0.01588 2.06947 A24 2.03560 0.00296 0.05336 0.02452 0.06540 2.10099 D1 -0.88003 0.00033 0.01035 0.00638 0.01581 -0.86422 D2 1.12192 -0.00069 -0.03204 0.04319 0.01134 1.13326 D3 -3.13233 -0.00133 -0.03166 0.02470 -0.00571 -3.13803 D4 1.15015 0.00228 0.00787 0.06483 0.07150 1.22165 D5 -3.13108 0.00126 -0.03451 0.10163 0.06702 -3.06406 D6 -1.10214 0.00062 -0.03414 0.08315 0.04998 -1.05217 D7 -3.05867 0.00191 0.02692 0.03627 0.06093 -2.99775 D8 -1.05672 0.00089 -0.01547 0.07308 0.05645 -1.00027 D9 0.97222 0.00025 -0.01509 0.05459 0.03941 1.01162 D10 0.50683 0.00022 -0.09274 0.08831 -0.00800 0.49883 D11 -3.05679 0.00495 0.08491 0.17417 0.25278 -2.80401 D12 -1.60045 -0.00166 -0.11876 0.06732 -0.05242 -1.65287 D13 1.11912 0.00306 0.05889 0.15318 0.20836 1.32748 D14 2.64424 -0.00167 -0.11781 0.06681 -0.05078 2.59346 D15 -0.91937 0.00305 0.05984 0.15267 0.21000 -0.70937 D16 0.87047 -0.00235 -0.07515 -0.07468 -0.15182 0.71865 D17 -1.98641 -0.00717 -0.26392 -0.14061 -0.39690 -2.38330 D18 -1.10812 -0.00176 -0.05050 -0.09679 -0.15104 -1.25916 D19 2.31820 -0.00658 -0.23927 -0.16272 -0.39612 1.92208 D20 -3.13580 -0.00244 -0.04535 -0.10644 -0.15630 2.99109 D21 0.29051 -0.00726 -0.23412 -0.17237 -0.40137 -0.11086 D22 -0.40687 0.00473 0.19667 0.07479 0.27015 -0.13673 D23 2.91484 0.00146 -0.01964 0.21205 0.18738 3.10222 D24 2.45933 0.00829 0.35837 0.13547 0.50500 2.96433 D25 -0.50215 0.00502 0.14207 0.27272 0.42224 -0.07991 D26 0.00028 -0.00642 -0.29145 0.00140 -0.28644 -0.28616 D27 -2.69984 -0.01043 -0.48683 -0.03289 -0.52477 3.05858 D28 2.97139 -0.00360 -0.08249 -0.13258 -0.20930 2.76210 D29 0.27128 -0.00761 -0.27788 -0.16687 -0.44764 -0.17635 D30 -0.06744 0.00320 0.23240 -0.09272 0.13894 0.07150 D31 -2.79113 -0.00092 0.06987 -0.17678 -0.11480 -2.90593 D32 2.60987 0.00900 0.43821 -0.04263 0.39640 3.00627 D33 -0.11382 0.00489 0.27568 -0.12669 0.14266 0.02885 Item Value Threshold Converged? Maximum Force 0.010426 0.000450 NO RMS Force 0.003570 0.000300 NO Maximum Displacement 0.540513 0.001800 NO RMS Displacement 0.148144 0.001200 NO Predicted change in Energy=-2.667421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343957 0.953150 -0.143750 2 6 0 -0.814502 1.013692 -0.047505 3 6 0 -0.301822 2.434244 -0.129616 4 6 0 -0.985342 3.373145 0.535792 5 6 0 -2.267195 3.055021 1.163139 6 6 0 -2.941854 1.940428 0.823122 7 1 0 -0.589450 0.663021 0.974456 8 1 0 -0.306321 0.323037 -0.726799 9 1 0 -2.731328 1.204086 -1.148703 10 1 0 -2.661999 -0.073164 0.068908 11 1 0 -0.660450 4.410637 0.555785 12 1 0 -2.751505 3.822820 1.759348 13 1 0 -3.981373 1.814320 1.119614 14 1 0 0.564494 2.668831 -0.739405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533676 0.000000 3 C 2.522728 1.512465 0.000000 4 C 2.857270 2.436481 1.338470 0.000000 5 C 2.476229 2.782625 2.432955 1.462161 0.000000 6 C 1.505669 2.478398 2.849795 2.441962 1.346512 7 H 2.100680 1.103640 2.106878 2.773793 2.927814 8 H 2.211097 1.093934 2.194047 3.370217 3.857542 9 H 1.105873 2.218808 2.907632 3.254353 2.997665 10 H 1.095306 2.146638 3.449194 3.860856 3.337477 11 H 3.908678 3.453538 2.122385 1.087356 2.188197 12 H 3.467403 3.861075 3.390764 2.195138 1.086065 13 H 2.240275 3.468753 3.934969 3.427388 2.116516 14 H 3.428914 2.262706 1.085070 2.127011 3.433261 6 7 8 9 10 6 C 0.000000 7 H 2.681133 0.000000 8 H 3.458936 1.757845 0.000000 9 H 2.115329 3.064016 2.614366 0.000000 10 H 2.168343 2.378538 2.517805 1.765999 0.000000 11 H 3.373160 3.771598 4.298709 4.180405 4.934341 12 H 2.110960 3.908308 4.940479 3.913431 4.247857 13 H 1.088306 3.584927 4.374834 2.660876 2.531270 14 H 3.907241 2.879614 2.502244 3.629799 4.310703 11 12 13 14 11 H 0.000000 12 H 2.483266 0.000000 13 H 4.252916 2.440473 0.000000 14 H 2.492367 4.309444 4.985082 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399869 -0.055731 0.268034 2 6 0 0.581941 -1.225276 -0.293500 3 6 0 -0.872722 -1.139724 0.111696 4 6 0 -1.448595 0.068145 0.081234 5 6 0 -0.648394 1.267187 -0.163492 6 6 0 0.691908 1.237442 -0.037796 7 1 0 0.606836 -1.077930 -1.386977 8 1 0 1.033544 -2.203899 -0.106301 9 1 0 1.537282 -0.101924 1.364364 10 1 0 2.400391 -0.090568 -0.176307 11 1 0 -2.499593 0.206789 0.323153 12 1 0 -1.164356 2.218141 -0.258408 13 1 0 1.262168 2.163749 -0.003589 14 1 0 -1.400310 -2.026623 0.447013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1736704 5.0281730 2.7345895 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7037678197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178420. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414527330 A.U. after 14 cycles Convg = 0.4126D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255975 -0.000148206 -0.001771805 2 6 0.002405535 -0.000518345 0.006094429 3 6 -0.002356720 -0.005676159 -0.005787835 4 6 -0.000904541 0.006823217 0.000052207 5 6 -0.005170833 0.001723623 -0.003059338 6 6 -0.002586234 0.002675321 0.000599503 7 1 0.003105833 -0.002931210 -0.000890056 8 1 -0.001858754 0.001754798 -0.003597048 9 1 0.003270254 -0.002222330 -0.001057211 10 1 -0.002619298 0.000018114 0.000260202 11 1 0.001212550 0.000308586 -0.000327587 12 1 0.000577237 -0.000433658 0.003425916 13 1 0.000843605 -0.001441690 0.002713791 14 1 0.003825390 0.000067937 0.003344834 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823217 RMS 0.002804935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006512127 RMS 0.001632533 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.33D-02 DEPred=-2.67D-02 R= 8.74D-01 SS= 1.41D+00 RLast= 1.45D+00 DXNew= 2.4000D+00 4.3493D+00 Trust test= 8.74D-01 RLast= 1.45D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00595 0.00627 0.00666 0.00761 Eigenvalues --- 0.00906 0.01763 0.03594 0.04318 0.05673 Eigenvalues --- 0.06330 0.08623 0.08950 0.09531 0.11754 Eigenvalues --- 0.14410 0.15660 0.15850 0.15947 0.19351 Eigenvalues --- 0.20350 0.21327 0.26970 0.29046 0.29474 Eigenvalues --- 0.30010 0.30971 0.31252 0.31366 0.31386 Eigenvalues --- 0.31417 0.31457 0.31467 0.31470 0.31538 Eigenvalues --- 0.59122 RFO step: Lambda=-4.49434084D-03 EMin= 5.52553465D-03 Quartic linear search produced a step of 0.20873. Iteration 1 RMS(Cart)= 0.06067742 RMS(Int)= 0.00713956 Iteration 2 RMS(Cart)= 0.00586307 RMS(Int)= 0.00249362 Iteration 3 RMS(Cart)= 0.00003800 RMS(Int)= 0.00249329 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00249329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89823 0.00172 -0.00178 0.00726 0.00481 2.90304 R2 2.84530 0.00487 -0.00606 0.01734 0.01131 2.85661 R3 2.08980 -0.00069 0.00097 -0.00252 -0.00156 2.08824 R4 2.06983 0.00079 -0.00051 0.00332 0.00280 2.07263 R5 2.85814 -0.00026 -0.00450 0.00342 -0.00184 2.85631 R6 2.08558 0.00074 0.00190 0.00241 0.00431 2.08989 R7 2.06724 0.00026 -0.00105 0.00163 0.00058 2.06782 R8 2.52934 0.00651 -0.00781 0.02552 0.01771 2.54706 R9 2.05048 0.00119 -0.00131 0.00492 0.00361 2.05410 R10 2.76308 0.00413 -0.00690 0.01530 0.00916 2.77225 R11 2.05481 0.00065 -0.00138 0.00292 0.00154 2.05635 R12 2.54454 0.00129 -0.00237 -0.00364 -0.00523 2.53931 R13 2.05237 0.00132 -0.00261 0.00604 0.00343 2.05579 R14 2.05660 0.00010 -0.00142 0.00086 -0.00056 2.05604 A1 1.90691 0.00097 0.00371 0.01158 0.01609 1.92300 A2 1.97947 -0.00218 0.00318 -0.02809 -0.02595 1.95352 A3 1.89059 0.00084 -0.00568 0.01402 0.00851 1.89910 A4 1.87095 0.00165 0.00581 0.01967 0.02544 1.89639 A5 1.95457 -0.00113 -0.00661 -0.00917 -0.01626 1.93831 A6 1.86225 -0.00026 -0.00030 -0.00936 -0.00945 1.85279 A7 1.95164 -0.00103 -0.00250 -0.00272 -0.00766 1.94399 A8 1.82237 0.00174 0.00105 0.03387 0.03567 1.85803 A9 1.98163 -0.00080 -0.00353 -0.02472 -0.02855 1.95308 A10 1.85415 0.00045 -0.00031 0.02550 0.02559 1.87974 A11 1.98428 0.00024 0.00703 -0.02510 -0.01835 1.96594 A12 1.85425 -0.00031 -0.00204 0.00349 0.00167 1.85592 A13 2.04739 0.00149 0.00971 0.01794 0.02425 2.07164 A14 2.09925 -0.00007 -0.01050 -0.00018 -0.01452 2.08473 A15 2.13583 -0.00137 0.00811 -0.01544 -0.01147 2.12437 A16 2.10410 -0.00118 -0.00009 0.00244 0.00262 2.10672 A17 2.12452 -0.00046 -0.00138 -0.00476 -0.00874 2.11578 A18 2.05065 0.00170 0.00341 0.00923 0.01002 2.06067 A19 2.10715 -0.00077 -0.00109 0.00446 -0.00328 2.10388 A20 2.06311 0.00071 0.01419 0.01311 0.01576 2.07887 A21 2.09484 0.00037 0.00159 0.01506 0.00517 2.10001 A22 2.10129 0.00021 -0.00354 0.00421 -0.00010 2.10119 A23 2.06947 0.00046 0.00332 0.00564 0.00429 2.07376 A24 2.10099 -0.00055 0.01365 -0.00372 0.00541 2.10640 D1 -0.86422 -0.00032 0.00330 0.02381 0.02684 -0.83738 D2 1.13326 0.00069 0.00237 0.07131 0.07381 1.20707 D3 -3.13803 0.00098 -0.00119 0.08379 0.08263 -3.05540 D4 1.22165 0.00103 0.01492 0.03863 0.05317 1.27482 D5 -3.06406 0.00205 0.01399 0.08612 0.10014 -2.96392 D6 -1.05217 0.00234 0.01043 0.09861 0.10895 -0.94321 D7 -2.99775 -0.00006 0.01272 0.01923 0.03146 -2.96628 D8 -1.00027 0.00096 0.01178 0.06673 0.07844 -0.92183 D9 1.01162 0.00125 0.00823 0.07921 0.08725 1.09887 D10 0.49883 0.00055 -0.00167 0.06136 0.05930 0.55813 D11 -2.80401 0.00131 0.05276 0.10396 0.15602 -2.64798 D12 -1.65287 0.00160 -0.01094 0.07639 0.06498 -1.58789 D13 1.32748 0.00236 0.04349 0.11899 0.16170 1.48918 D14 2.59346 0.00153 -0.01060 0.08081 0.07019 2.66365 D15 -0.70937 0.00229 0.04383 0.12341 0.16692 -0.54246 D16 0.71865 0.00020 -0.03169 -0.03465 -0.06636 0.65229 D17 -2.38330 -0.00117 -0.08284 -0.09852 -0.17980 -2.56310 D18 -1.25916 -0.00161 -0.03153 -0.08771 -0.11978 -1.37894 D19 1.92208 -0.00299 -0.08268 -0.15157 -0.23322 1.68886 D20 2.99109 -0.00165 -0.03262 -0.09451 -0.12779 2.86330 D21 -0.11086 -0.00302 -0.08378 -0.15837 -0.24123 -0.35209 D22 -0.13673 -0.00027 0.05639 -0.03258 0.02402 -0.11270 D23 3.10222 -0.00111 0.03911 -0.11875 -0.07941 3.02281 D24 2.96433 0.00117 0.10541 0.03312 0.14011 3.10444 D25 -0.07991 0.00033 0.08813 -0.05305 0.03667 -0.04324 D26 -0.28616 0.00002 -0.05979 0.11448 0.05540 -0.23076 D27 3.05858 -0.00176 -0.10954 -0.06831 -0.17919 2.87938 D28 2.76210 0.00071 -0.04369 0.19636 0.15463 2.91673 D29 -0.17635 -0.00106 -0.09344 0.01357 -0.07996 -0.25632 D30 0.07150 0.00005 0.02900 -0.12496 -0.09529 -0.02379 D31 -2.90593 -0.00082 -0.02396 -0.16922 -0.19373 -3.09965 D32 3.00627 0.00189 0.08274 0.06088 0.14336 -3.13355 D33 0.02885 0.00102 0.02978 0.01662 0.04492 0.07377 Item Value Threshold Converged? Maximum Force 0.006512 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.251673 0.001800 NO RMS Displacement 0.062189 0.001200 NO Predicted change in Energy=-3.844966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350190 0.957337 -0.140834 2 6 0 -0.817272 1.010562 -0.055363 3 6 0 -0.310368 2.432690 -0.127528 4 6 0 -1.018424 3.403879 0.482499 5 6 0 -2.325962 3.114137 1.081257 6 6 0 -2.960677 1.961141 0.810363 7 1 0 -0.544597 0.606351 0.937273 8 1 0 -0.344284 0.356784 -0.794431 9 1 0 -2.714251 1.171284 -1.162020 10 1 0 -2.682359 -0.061111 0.094488 11 1 0 -0.637951 4.421055 0.551124 12 1 0 -2.762741 3.832436 1.771730 13 1 0 -3.947615 1.760576 1.222053 14 1 0 0.644087 2.636143 -0.606225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536221 0.000000 3 C 2.517482 1.511492 0.000000 4 C 2.854419 2.461244 1.347845 0.000000 5 C 2.479088 2.827203 2.447070 1.467009 0.000000 6 C 1.511652 2.499453 2.850637 2.441584 1.343743 7 H 2.132058 1.105923 2.127012 2.873586 3.079445 8 H 2.193516 1.094242 2.180664 3.371914 3.879207 9 H 1.105050 2.202056 2.905163 3.250346 2.992948 10 H 1.096790 2.156267 3.448866 3.863339 3.344089 11 H 3.925291 3.468637 2.126376 1.088171 2.199649 12 H 3.477685 3.884081 3.403029 2.210977 1.087880 13 H 2.248204 3.463143 3.937343 3.439119 2.117005 14 H 3.464199 2.254225 1.086982 2.130419 3.449242 6 7 8 9 10 6 C 0.000000 7 H 2.772905 0.000000 8 H 3.463356 1.761024 0.000000 9 H 2.138900 3.071413 2.532840 0.000000 10 H 2.163201 2.392868 2.536022 1.760292 0.000000 11 H 3.393146 3.835335 4.291277 4.219822 4.947518 12 H 2.113090 4.003012 4.951189 3.961183 4.240201 13 H 1.088008 3.604701 4.361288 2.748137 2.488135 14 H 3.931498 2.813434 2.491540 3.705827 4.339519 11 12 13 14 11 H 0.000000 12 H 2.520136 0.000000 13 H 4.299090 2.449218 0.000000 14 H 2.483746 4.323456 5.019258 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359775 0.318837 0.267474 2 6 0 0.899817 -1.041010 -0.279543 3 6 0 -0.536043 -1.328532 0.094951 4 6 0 -1.419439 -0.310567 0.101547 5 6 0 -0.972333 1.070656 -0.109250 6 6 0 0.333346 1.382473 -0.049095 7 1 0 0.951885 -0.969133 -1.381899 8 1 0 1.580040 -1.848200 0.008737 9 1 0 1.515623 0.292380 1.361159 10 1 0 2.332926 0.566615 -0.173585 11 1 0 -2.481955 -0.486713 0.256946 12 1 0 -1.709369 1.835449 -0.344519 13 1 0 0.664288 2.412263 -0.166449 14 1 0 -0.844184 -2.353800 0.283107 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0936100 5.0412243 2.7049606 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9810210983 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417642955 A.U. after 14 cycles Convg = 0.6057D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694612 -0.001888736 -0.000467450 2 6 -0.001916096 -0.000040270 0.001900605 3 6 -0.002836530 0.001864756 0.003352470 4 6 0.001500338 0.000474554 -0.002846992 5 6 0.003273899 -0.003115615 0.004625927 6 6 -0.002020717 -0.000202690 -0.000267182 7 1 0.002234964 -0.000307601 -0.001724675 8 1 -0.000827648 0.000750265 -0.002119195 9 1 0.002341557 -0.000403992 -0.000067636 10 1 -0.001531809 0.000642164 0.000071402 11 1 -0.000145917 0.000095688 -0.002211739 12 1 -0.000339353 0.001630772 -0.002080673 13 1 -0.000046132 -0.000014953 -0.000038514 14 1 0.001008054 0.000515658 0.001873651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625927 RMS 0.001759045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004188905 RMS 0.001087919 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.12D-03 DEPred=-3.84D-03 R= 8.10D-01 SS= 1.41D+00 RLast= 7.02D-01 DXNew= 4.0363D+00 2.1069D+00 Trust test= 8.10D-01 RLast= 7.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00580 0.00632 0.00685 0.00756 Eigenvalues --- 0.01374 0.01770 0.03576 0.04337 0.05657 Eigenvalues --- 0.06230 0.08713 0.09038 0.09332 0.11491 Eigenvalues --- 0.14318 0.15957 0.15979 0.16076 0.19245 Eigenvalues --- 0.20268 0.21421 0.27041 0.29080 0.29477 Eigenvalues --- 0.30095 0.31141 0.31323 0.31373 0.31407 Eigenvalues --- 0.31421 0.31459 0.31464 0.31471 0.32140 Eigenvalues --- 0.59211 RFO step: Lambda=-3.01645647D-03 EMin= 4.06211362D-03 Quartic linear search produced a step of 0.06957. Iteration 1 RMS(Cart)= 0.06346367 RMS(Int)= 0.00274766 Iteration 2 RMS(Cart)= 0.00311231 RMS(Int)= 0.00085738 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00085737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90304 0.00004 0.00033 0.00583 0.00642 2.90945 R2 2.85661 0.00101 0.00079 0.01160 0.01305 2.86966 R3 2.08824 -0.00079 -0.00011 -0.00391 -0.00402 2.08422 R4 2.07263 -0.00012 0.00020 0.00107 0.00126 2.07389 R5 2.85631 0.00061 -0.00013 0.00618 0.00542 2.86172 R6 2.08989 -0.00088 0.00030 -0.00143 -0.00113 2.08876 R7 2.06782 0.00062 0.00004 0.00235 0.00239 2.07021 R8 2.54706 -0.00419 0.00123 -0.00069 -0.00021 2.54685 R9 2.05410 0.00016 0.00025 0.00262 0.00287 2.05697 R10 2.77225 0.00018 0.00064 0.00548 0.00600 2.77825 R11 2.05635 -0.00010 0.00011 0.00076 0.00087 2.05722 R12 2.53931 0.00193 -0.00036 0.00102 0.00121 2.54052 R13 2.05579 -0.00011 0.00024 0.00230 0.00254 2.05833 R14 2.05604 0.00003 -0.00004 0.00006 0.00002 2.05606 A1 1.92300 -0.00047 0.00112 0.00861 0.00954 1.93255 A2 1.95352 -0.00189 -0.00180 -0.03943 -0.04120 1.91232 A3 1.89910 0.00169 0.00059 0.02622 0.02694 1.92604 A4 1.89639 0.00107 0.00177 0.01349 0.01531 1.91170 A5 1.93831 -0.00041 -0.00113 -0.00560 -0.00703 1.93128 A6 1.85279 -0.00002 -0.00066 -0.00431 -0.00474 1.84805 A7 1.94399 -0.00012 -0.00053 0.00187 -0.00138 1.94261 A8 1.85803 0.00175 0.00248 0.03874 0.04155 1.89958 A9 1.95308 -0.00072 -0.00199 -0.02619 -0.02800 1.92508 A10 1.87974 -0.00076 0.00178 0.01410 0.01591 1.89565 A11 1.96594 0.00007 -0.00128 -0.02397 -0.02521 1.94073 A12 1.85592 -0.00011 0.00012 0.00122 0.00161 1.85754 A13 2.07164 0.00175 0.00169 0.02321 0.02217 2.09381 A14 2.08473 -0.00002 -0.00101 -0.00283 -0.00266 2.08208 A15 2.12437 -0.00170 -0.00080 -0.01942 -0.01908 2.10529 A16 2.10672 -0.00083 0.00018 -0.00474 -0.00690 2.09982 A17 2.11578 -0.00055 -0.00061 -0.00721 -0.00709 2.10869 A18 2.06067 0.00139 0.00070 0.01179 0.01315 2.07383 A19 2.10388 0.00070 -0.00023 -0.00462 -0.00797 2.09590 A20 2.07887 -0.00132 0.00110 -0.00182 -0.00323 2.07564 A21 2.10001 0.00069 0.00036 0.01022 0.00811 2.10812 A22 2.10119 -0.00096 -0.00001 -0.00605 -0.00582 2.09538 A23 2.07376 0.00044 0.00030 0.00402 0.00406 2.07782 A24 2.10640 0.00049 0.00038 0.00143 0.00155 2.10795 D1 -0.83738 0.00047 0.00187 0.02803 0.03004 -0.80733 D2 1.20707 0.00053 0.00514 0.06884 0.07423 1.28130 D3 -3.05540 0.00105 0.00575 0.07945 0.08529 -2.97011 D4 1.27482 0.00025 0.00370 0.02466 0.02837 1.30318 D5 -2.96392 0.00030 0.00697 0.06546 0.07256 -2.89136 D6 -0.94321 0.00082 0.00758 0.07608 0.08362 -0.85959 D7 -2.96628 0.00018 0.00219 0.01260 0.01459 -2.95170 D8 -0.92183 0.00023 0.00546 0.05340 0.05877 -0.86306 D9 1.09887 0.00075 0.00607 0.06401 0.06983 1.16871 D10 0.55813 -0.00046 0.00413 0.01363 0.01749 0.57562 D11 -2.64798 -0.00105 0.01085 0.00318 0.01400 -2.63398 D12 -1.58789 0.00148 0.00452 0.04828 0.05262 -1.53527 D13 1.48918 0.00089 0.01125 0.03782 0.04913 1.53832 D14 2.66365 0.00109 0.00488 0.04862 0.05329 2.71694 D15 -0.54246 0.00050 0.01161 0.03816 0.04980 -0.49266 D16 0.65229 -0.00027 -0.00462 -0.11602 -0.12084 0.53144 D17 -2.56310 0.00018 -0.01251 -0.10238 -0.11476 -2.67786 D18 -1.37894 -0.00186 -0.00833 -0.17219 -0.18059 -1.55953 D19 1.68886 -0.00141 -0.01622 -0.15855 -0.17451 1.51435 D20 2.86330 -0.00128 -0.00889 -0.16891 -0.17797 2.68532 D21 -0.35209 -0.00083 -0.01678 -0.15526 -0.17189 -0.52398 D22 -0.11270 0.00106 0.00167 0.16031 0.16237 0.04966 D23 3.02281 0.00152 -0.00552 0.12839 0.12359 -3.13679 D24 3.10444 0.00051 0.00975 0.14555 0.15544 -3.02330 D25 -0.04324 0.00097 0.00255 0.11364 0.11667 0.07343 D26 -0.23076 -0.00133 0.00385 -0.12202 -0.11725 -0.34801 D27 2.87938 0.00114 -0.01247 0.01605 0.00356 2.88295 D28 2.91673 -0.00176 0.01076 -0.09102 -0.07918 2.83755 D29 -0.25632 0.00070 -0.00556 0.04704 0.04164 -0.21468 D30 -0.02379 0.00084 -0.00663 0.03014 0.02377 -0.00003 D31 -3.09965 0.00145 -0.01348 0.04070 0.02723 -3.07242 D32 -3.13355 -0.00161 0.00997 -0.10939 -0.09912 3.05051 D33 0.07377 -0.00100 0.00313 -0.09882 -0.09566 -0.02188 Item Value Threshold Converged? Maximum Force 0.004189 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.267827 0.001800 NO RMS Displacement 0.063260 0.001200 NO Predicted change in Energy=-1.976463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352454 0.957611 -0.124631 2 6 0 -0.814813 0.996487 -0.057034 3 6 0 -0.299018 2.420147 -0.077764 4 6 0 -1.041444 3.412896 0.451044 5 6 0 -2.323634 3.113030 1.104892 6 6 0 -2.958474 1.956806 0.845095 7 1 0 -0.486617 0.516002 0.882735 8 1 0 -0.383473 0.407005 -0.873484 9 1 0 -2.683163 1.192073 -1.150348 10 1 0 -2.718245 -0.055699 0.084686 11 1 0 -0.686151 4.441854 0.439627 12 1 0 -2.786161 3.874391 1.731636 13 1 0 -3.937687 1.751107 1.272427 14 1 0 0.698731 2.619558 -0.464497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539617 0.000000 3 C 2.521469 1.514358 0.000000 4 C 2.842283 2.479625 1.347733 0.000000 5 C 2.481611 2.847169 2.444960 1.470186 0.000000 6 C 1.518559 2.516214 2.852904 2.439360 1.344385 7 H 2.165907 1.105326 2.140915 2.980971 3.188815 8 H 2.177346 1.095506 2.166343 3.350027 3.873083 9 H 1.102921 2.173550 2.888381 3.192452 2.984199 10 H 1.097458 2.179503 3.465380 3.870017 3.352221 11 H 3.903192 3.483358 2.122467 1.088632 2.211267 12 H 3.484456 3.920189 3.402151 2.212901 1.089224 13 H 2.257072 3.476962 3.938342 3.438668 2.118507 14 H 3.491032 2.256369 1.088499 2.120333 3.441103 6 7 8 9 10 6 C 0.000000 7 H 2.861366 0.000000 8 H 3.462085 1.762618 0.000000 9 H 2.154625 3.068438 2.445723 0.000000 10 H 2.164743 2.438009 2.565803 1.755982 0.000000 11 H 3.391655 3.955815 4.253926 4.132452 4.948068 12 H 2.119617 4.157801 4.958056 3.938435 4.261768 13 H 1.088018 3.686086 4.363941 2.784994 2.482402 14 H 3.940739 2.764965 2.496763 3.734342 4.374280 11 12 13 14 11 H 0.000000 12 H 2.530088 0.000000 13 H 4.301879 2.458703 0.000000 14 H 2.460915 4.306051 5.026677 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166911 0.757967 0.276105 2 6 0 1.214447 -0.683697 -0.262193 3 6 0 -0.065337 -1.430325 0.050828 4 6 0 -1.231695 -0.760519 0.136591 5 6 0 -1.279502 0.683813 -0.133719 6 6 0 -0.155282 1.418492 -0.072513 7 1 0 1.344406 -0.650897 -1.359362 8 1 0 2.088030 -1.210081 0.137689 9 1 0 1.296575 0.747797 1.371331 10 1 0 2.007556 1.341429 -0.120508 11 1 0 -2.159186 -1.282632 0.365233 12 1 0 -2.246474 1.157103 -0.299160 13 1 0 -0.187423 2.497656 -0.207256 14 1 0 -0.040728 -2.514766 0.141447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0520465 5.0368699 2.6929500 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5508848155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418158135 A.U. after 14 cycles Convg = 0.9061D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143621 0.000282801 0.003740706 2 6 0.000085964 0.000454806 0.003036838 3 6 -0.003102361 0.002645359 0.000610433 4 6 0.002897036 -0.003341621 0.002828808 5 6 -0.002544888 0.002012247 -0.007892217 6 6 0.000197753 -0.000985161 -0.001927976 7 1 0.000499486 -0.000163423 -0.001144242 8 1 0.000357957 0.000187824 -0.000341423 9 1 -0.000478077 0.001381750 0.000304916 10 1 0.001014980 0.000446277 0.000139111 11 1 0.000663901 -0.000904852 0.001917369 12 1 0.001552933 -0.001174161 0.000658212 13 1 0.000350681 -0.000523670 0.000202280 14 1 -0.001351745 -0.000318174 -0.002132815 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892217 RMS 0.001994312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003981127 RMS 0.001125684 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.15D-04 DEPred=-1.98D-03 R= 2.61D-01 Trust test= 2.61D-01 RLast= 5.72D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00610 0.00618 0.00656 0.00783 Eigenvalues --- 0.01682 0.02597 0.03291 0.04318 0.05637 Eigenvalues --- 0.06156 0.09013 0.09086 0.09258 0.11322 Eigenvalues --- 0.14414 0.15881 0.15936 0.15992 0.19659 Eigenvalues --- 0.20668 0.21075 0.27173 0.28731 0.29455 Eigenvalues --- 0.30106 0.31096 0.31299 0.31356 0.31388 Eigenvalues --- 0.31419 0.31456 0.31464 0.31470 0.31688 Eigenvalues --- 0.59275 RFO step: Lambda=-6.38286687D-04 EMin= 5.79828923D-03 Quartic linear search produced a step of -0.39754. Iteration 1 RMS(Cart)= 0.02610672 RMS(Int)= 0.00057515 Iteration 2 RMS(Cart)= 0.00071386 RMS(Int)= 0.00016760 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00016760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90945 -0.00066 -0.00255 0.00103 -0.00160 2.90785 R2 2.86966 -0.00387 -0.00519 -0.00307 -0.00841 2.86125 R3 2.08422 0.00015 0.00160 -0.00163 -0.00003 2.08419 R4 2.07389 -0.00072 -0.00050 -0.00126 -0.00176 2.07214 R5 2.86172 -0.00139 -0.00215 0.00023 -0.00184 2.85988 R6 2.08876 -0.00075 0.00045 -0.00304 -0.00259 2.08617 R7 2.07021 0.00029 -0.00095 0.00220 0.00125 2.07146 R8 2.54685 -0.00398 0.00008 -0.01267 -0.01242 2.53442 R9 2.05697 -0.00054 -0.00114 0.00002 -0.00112 2.05585 R10 2.77825 -0.00172 -0.00239 -0.00248 -0.00479 2.77346 R11 2.05722 -0.00066 -0.00035 -0.00099 -0.00134 2.05588 R12 2.54052 -0.00075 -0.00048 0.00572 0.00517 2.54569 R13 2.05833 -0.00110 -0.00101 -0.00112 -0.00213 2.05621 R14 2.05606 -0.00014 -0.00001 0.00006 0.00006 2.05611 A1 1.93255 0.00127 -0.00379 0.01341 0.00939 1.94194 A2 1.91232 0.00007 0.01638 -0.02230 -0.00585 1.90647 A3 1.92604 -0.00083 -0.01071 0.01187 0.00109 1.92713 A4 1.91170 -0.00166 -0.00609 -0.01064 -0.01671 1.89500 A5 1.93128 0.00045 0.00279 0.00382 0.00682 1.93810 A6 1.84805 0.00065 0.00188 0.00270 0.00448 1.85254 A7 1.94261 -0.00053 0.00055 0.00516 0.00614 1.94875 A8 1.89958 0.00078 -0.01652 0.02605 0.00954 1.90912 A9 1.92508 0.00014 0.01113 -0.01646 -0.00520 1.91988 A10 1.89565 0.00009 -0.00632 0.00397 -0.00234 1.89331 A11 1.94073 -0.00010 0.01002 -0.01529 -0.00503 1.93570 A12 1.85754 -0.00035 -0.00064 -0.00239 -0.00320 1.85434 A13 2.09381 0.00023 -0.00881 0.01258 0.00400 2.09781 A14 2.08208 -0.00083 0.00106 -0.00382 -0.00289 2.07919 A15 2.10529 0.00060 0.00759 -0.00821 -0.00075 2.10454 A16 2.09982 0.00029 0.00274 0.00109 0.00367 2.10349 A17 2.10869 -0.00004 0.00282 -0.00324 -0.00096 2.10773 A18 2.07383 -0.00020 -0.00523 0.00382 -0.00195 2.07188 A19 2.09590 0.00109 0.00317 0.00795 0.01087 2.10678 A20 2.07564 -0.00092 0.00128 -0.00946 -0.00835 2.06730 A21 2.10812 0.00001 -0.00322 0.00437 0.00098 2.10910 A22 2.09538 -0.00129 0.00231 0.00021 0.00220 2.09757 A23 2.07782 0.00030 -0.00161 -0.00135 -0.00284 2.07499 A24 2.10795 0.00102 -0.00062 0.00181 0.00131 2.10926 D1 -0.80733 0.00062 -0.01194 0.04553 0.03368 -0.77366 D2 1.28130 0.00091 -0.02951 0.07037 0.04083 1.32213 D3 -2.97011 0.00102 -0.03391 0.07337 0.03956 -2.93056 D4 1.30318 -0.00059 -0.01128 0.02627 0.01502 1.31821 D5 -2.89136 -0.00030 -0.02884 0.05111 0.02217 -2.86919 D6 -0.85959 -0.00019 -0.03324 0.05411 0.02090 -0.83870 D7 -2.95170 -0.00024 -0.00580 0.02329 0.01764 -2.93406 D8 -0.86306 0.00005 -0.02336 0.04813 0.02480 -0.83827 D9 1.16871 0.00016 -0.02776 0.05113 0.02352 1.19223 D10 0.57562 -0.00061 -0.00695 -0.02497 -0.03184 0.54377 D11 -2.63398 0.00000 -0.00557 -0.01384 -0.01942 -2.65340 D12 -1.53527 -0.00042 -0.02092 0.00120 -0.01961 -1.55488 D13 1.53832 0.00019 -0.01953 0.01233 -0.00719 1.53113 D14 2.71694 -0.00049 -0.02118 0.00204 -0.01901 2.69792 D15 -0.49266 0.00012 -0.01980 0.01317 -0.00659 -0.49925 D16 0.53144 0.00036 0.04804 -0.02140 0.02669 0.55814 D17 -2.67786 0.00039 0.04562 -0.01243 0.03313 -2.64473 D18 -1.55953 -0.00035 0.07179 -0.05928 0.01261 -1.54692 D19 1.51435 -0.00032 0.06937 -0.05031 0.01905 1.53340 D20 2.68532 0.00009 0.07075 -0.05002 0.02075 2.70607 D21 -0.52398 0.00011 0.06833 -0.04105 0.02719 -0.49679 D22 0.04966 -0.00258 -0.06455 -0.02516 -0.08982 -0.04016 D23 -3.13679 -0.00156 -0.04913 0.01864 -0.03069 3.11571 D24 -3.02330 -0.00255 -0.06179 -0.03444 -0.09627 -3.11958 D25 0.07343 -0.00153 -0.04638 0.00936 -0.03714 0.03629 D26 -0.34801 0.00251 0.04661 0.04732 0.09360 -0.25441 D27 2.88295 0.00015 -0.00142 0.01079 0.00953 2.89248 D28 2.83755 0.00151 0.03148 0.00457 0.03564 2.87319 D29 -0.21468 -0.00085 -0.01655 -0.03196 -0.04843 -0.26310 D30 -0.00003 -0.00089 -0.00945 -0.01856 -0.02819 -0.02821 D31 -3.07242 -0.00148 -0.01083 -0.02976 -0.04070 -3.11312 D32 3.05051 0.00146 0.03940 0.01794 0.05744 3.10795 D33 -0.02188 0.00087 0.03803 0.00675 0.04493 0.02305 Item Value Threshold Converged? Maximum Force 0.003981 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.099484 0.001800 NO RMS Displacement 0.026049 0.001200 NO Predicted change in Energy=-7.186465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352121 0.946384 -0.110609 2 6 0 -0.815247 0.999961 -0.056197 3 6 0 -0.304967 2.424549 -0.078418 4 6 0 -1.024848 3.407730 0.481791 5 6 0 -2.336049 3.125003 1.077463 6 6 0 -2.970517 1.963830 0.824757 7 1 0 -0.464434 0.517082 0.872498 8 1 0 -0.390329 0.419301 -0.883159 9 1 0 -2.687097 1.164873 -1.138446 10 1 0 -2.707910 -0.065448 0.117390 11 1 0 -0.655779 4.431085 0.492272 12 1 0 -2.784993 3.876949 1.723205 13 1 0 -3.954273 1.762818 1.243883 14 1 0 0.675962 2.629150 -0.502045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538770 0.000000 3 C 2.525242 1.513383 0.000000 4 C 2.858464 2.476028 1.341159 0.000000 5 C 2.481563 2.848478 2.439670 1.467654 0.000000 6 C 1.514107 2.519982 2.851866 2.447059 1.347120 7 H 2.171212 1.103955 2.137311 2.970280 3.216552 8 H 2.173310 1.096170 2.162386 3.346104 3.866612 9 H 1.102904 2.168475 2.895684 3.227793 2.979195 10 H 1.096527 2.178853 3.465913 3.876654 3.352462 11 H 3.922267 3.478341 2.115406 1.087923 2.207171 12 H 3.484029 3.914489 3.392025 2.204401 1.088097 13 H 2.251245 3.482189 3.937486 3.445003 2.121766 14 H 3.486289 2.253163 1.087908 2.113499 3.436994 6 7 8 9 10 6 C 0.000000 7 H 2.894100 0.000000 8 H 3.458311 1.759939 0.000000 9 H 2.138417 3.066556 2.428208 0.000000 10 H 2.165018 2.437768 2.570459 1.758194 0.000000 11 H 3.399397 3.937080 4.249315 4.177755 4.956872 12 H 2.121709 4.171019 4.948017 3.943854 4.257590 13 H 1.088048 3.724078 4.362458 2.763831 2.482934 14 H 3.936986 2.765990 2.483074 3.722805 4.369799 11 12 13 14 11 H 0.000000 12 H 2.521074 0.000000 13 H 4.308669 2.463030 0.000000 14 H 2.451361 4.299645 5.023731 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287348 0.550660 0.253800 2 6 0 1.075671 -0.885676 -0.256049 3 6 0 -0.313463 -1.393201 0.064973 4 6 0 -1.349619 -0.542664 0.105932 5 6 0 -1.143299 0.894358 -0.109491 6 6 0 0.093226 1.426703 -0.061067 7 1 0 1.212526 -0.909634 -1.351226 8 1 0 1.841065 -1.548976 0.163227 9 1 0 1.429871 0.530722 1.347274 10 1 0 2.207745 0.973810 -0.165944 11 1 0 -2.355918 -0.901026 0.312123 12 1 0 -2.012491 1.519357 -0.304008 13 1 0 0.246103 2.495691 -0.194268 14 1 0 -0.468079 -2.461023 0.204237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0660677 5.0341138 2.6840275 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6332389071 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418770323 A.U. after 14 cycles Convg = 0.4479D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249406 0.001744311 0.000572177 2 6 0.000354766 -0.000611852 0.000136729 3 6 0.001289326 -0.001467102 -0.000817362 4 6 -0.002827821 0.001631619 -0.001020537 5 6 -0.001201013 -0.002992730 0.000552890 6 6 0.001968774 0.002600454 0.000716114 7 1 0.000148451 -0.000206047 -0.000392896 8 1 0.000159293 -0.000025572 0.000070642 9 1 -0.000558667 -0.000114967 -0.000403190 10 1 0.000489156 0.000229045 0.000248897 11 1 0.000302169 -0.000209961 0.001226462 12 1 -0.000557202 -0.000059780 -0.000639398 13 1 0.000085722 0.000224755 -0.000215073 14 1 0.000097640 -0.000742174 -0.000035455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992730 RMS 0.001047783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003976874 RMS 0.000686275 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -6.12D-04 DEPred=-7.19D-04 R= 8.52D-01 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.0363D+00 6.9610D-01 Trust test= 8.52D-01 RLast= 2.32D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00585 0.00613 0.00762 0.00865 Eigenvalues --- 0.01631 0.02610 0.03414 0.04279 0.05632 Eigenvalues --- 0.06158 0.08957 0.09119 0.09338 0.11378 Eigenvalues --- 0.14450 0.15961 0.15975 0.16126 0.19498 Eigenvalues --- 0.20582 0.21181 0.27126 0.29322 0.29571 Eigenvalues --- 0.30183 0.31102 0.31319 0.31372 0.31409 Eigenvalues --- 0.31424 0.31445 0.31462 0.31470 0.37125 Eigenvalues --- 0.58331 RFO step: Lambda=-2.78998583D-04 EMin= 4.83047184D-03 Quartic linear search produced a step of -0.09929. Iteration 1 RMS(Cart)= 0.01727239 RMS(Int)= 0.00039951 Iteration 2 RMS(Cart)= 0.00031737 RMS(Int)= 0.00017619 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90785 -0.00018 0.00016 -0.00146 -0.00141 2.90645 R2 2.86125 -0.00039 0.00084 -0.00626 -0.00554 2.85571 R3 2.08419 0.00052 0.00000 0.00183 0.00183 2.08602 R4 2.07214 -0.00032 0.00017 -0.00113 -0.00095 2.07118 R5 2.85988 -0.00075 0.00018 -0.00339 -0.00321 2.85667 R6 2.08617 -0.00019 0.00026 -0.00079 -0.00054 2.08564 R7 2.07146 0.00002 -0.00012 0.00128 0.00116 2.07262 R8 2.53442 0.00272 0.00123 0.00336 0.00471 2.53914 R9 2.05585 -0.00004 0.00011 0.00011 0.00022 2.05607 R10 2.77346 -0.00015 0.00048 -0.00342 -0.00282 2.77064 R11 2.05588 -0.00008 0.00013 -0.00040 -0.00027 2.05561 R12 2.54569 -0.00398 -0.00051 -0.00684 -0.00735 2.53834 R13 2.05621 -0.00019 0.00021 -0.00073 -0.00052 2.05568 R14 2.05611 -0.00020 -0.00001 -0.00020 -0.00020 2.05591 A1 1.94194 0.00099 -0.00093 0.01064 0.00963 1.95157 A2 1.90647 0.00025 0.00058 -0.00104 -0.00043 1.90604 A3 1.92713 -0.00078 -0.00011 -0.00450 -0.00459 1.92255 A4 1.89500 -0.00039 0.00166 -0.00623 -0.00457 1.89043 A5 1.93810 -0.00024 -0.00068 -0.00123 -0.00186 1.93625 A6 1.85254 0.00015 -0.00045 0.00185 0.00138 1.85392 A7 1.94875 -0.00105 -0.00061 -0.00078 -0.00138 1.94737 A8 1.90912 0.00014 -0.00095 0.00824 0.00732 1.91644 A9 1.91988 0.00063 0.00052 -0.00227 -0.00179 1.91809 A10 1.89331 0.00040 0.00023 0.00032 0.00053 1.89383 A11 1.93570 0.00023 0.00050 -0.00214 -0.00163 1.93406 A12 1.85434 -0.00032 0.00032 -0.00325 -0.00292 1.85141 A13 2.09781 -0.00052 -0.00040 0.00290 0.00275 2.10056 A14 2.07919 -0.00051 0.00029 -0.00769 -0.00753 2.07166 A15 2.10454 0.00104 0.00007 0.00451 0.00444 2.10899 A16 2.10349 0.00019 -0.00036 0.00180 0.00108 2.10457 A17 2.10773 0.00019 0.00010 0.00044 -0.00040 2.10733 A18 2.07188 -0.00037 0.00019 -0.00141 -0.00215 2.06972 A19 2.10678 -0.00018 -0.00108 0.00050 -0.00025 2.10653 A20 2.06730 0.00049 0.00083 0.00007 0.00082 2.06812 A21 2.10910 -0.00031 -0.00010 -0.00061 -0.00079 2.10831 A22 2.09757 0.00050 -0.00022 -0.00023 -0.00042 2.09715 A23 2.07499 -0.00015 0.00028 -0.00172 -0.00146 2.07352 A24 2.10926 -0.00035 -0.00013 0.00159 0.00143 2.11070 D1 -0.77366 -0.00009 -0.00334 0.01989 0.01656 -0.75710 D2 1.32213 -0.00017 -0.00405 0.02525 0.02121 1.34334 D3 -2.93056 -0.00011 -0.00393 0.02481 0.02090 -2.90966 D4 1.31821 0.00020 -0.00149 0.01813 0.01664 1.33484 D5 -2.86919 0.00012 -0.00220 0.02349 0.02129 -2.84790 D6 -0.83870 0.00018 -0.00208 0.02305 0.02097 -0.81772 D7 -2.93406 0.00007 -0.00175 0.01717 0.01543 -2.91862 D8 -0.83827 0.00000 -0.00246 0.02253 0.02009 -0.81818 D9 1.19223 0.00006 -0.00234 0.02209 0.01977 1.21200 D10 0.54377 0.00044 0.00316 -0.00808 -0.00491 0.53886 D11 -2.65340 0.00030 0.00193 -0.01532 -0.01339 -2.66679 D12 -1.55488 -0.00022 0.00195 -0.00931 -0.00734 -1.56222 D13 1.53113 -0.00036 0.00071 -0.01655 -0.01582 1.51531 D14 2.69792 -0.00003 0.00189 -0.00714 -0.00526 2.69266 D15 -0.49925 -0.00017 0.00065 -0.01439 -0.01374 -0.51299 D16 0.55814 -0.00043 -0.00265 -0.02229 -0.02489 0.53325 D17 -2.64473 -0.00040 -0.00329 -0.02737 -0.03060 -2.67533 D18 -1.54692 -0.00021 -0.00125 -0.03226 -0.03349 -1.58040 D19 1.53340 -0.00018 -0.00189 -0.03733 -0.03920 1.49420 D20 2.70607 -0.00019 -0.00206 -0.02732 -0.02935 2.67672 D21 -0.49679 -0.00016 -0.00270 -0.03240 -0.03507 -0.53186 D22 -0.04016 0.00000 0.00892 0.00758 0.01654 -0.02362 D23 3.11571 -0.00055 0.00305 -0.06165 -0.05861 3.05710 D24 -3.11958 0.00003 0.00956 0.01317 0.02280 -3.09678 D25 0.03629 -0.00053 0.00369 -0.05606 -0.05235 -0.01606 D26 -0.25441 -0.00017 -0.00929 0.00427 -0.00501 -0.25942 D27 2.89248 0.00021 -0.00095 0.01360 0.01266 2.90514 D28 2.87319 0.00038 -0.00354 0.07212 0.06857 2.94176 D29 -0.26310 0.00076 0.00481 0.08145 0.08623 -0.17687 D30 -0.02821 0.00014 0.00280 -0.00233 0.00047 -0.02774 D31 -3.11312 0.00028 0.00404 0.00516 0.00922 -3.10389 D32 3.10795 -0.00025 -0.00570 -0.01188 -0.01760 3.09035 D33 0.02305 -0.00011 -0.00446 -0.00439 -0.00885 0.01420 Item Value Threshold Converged? Maximum Force 0.003977 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.072913 0.001800 NO RMS Displacement 0.017268 0.001200 NO Predicted change in Energy=-1.510273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350301 0.946340 -0.100309 2 6 0 -0.813666 1.000131 -0.063085 3 6 0 -0.306691 2.424159 -0.080654 4 6 0 -1.034019 3.410678 0.469964 5 6 0 -2.341852 3.127923 1.069341 6 6 0 -2.970564 1.965993 0.826637 7 1 0 -0.444369 0.508034 0.853184 8 1 0 -0.399686 0.428679 -0.902724 9 1 0 -2.696245 1.155620 -1.127471 10 1 0 -2.698704 -0.064643 0.140097 11 1 0 -0.641560 4.423365 0.530856 12 1 0 -2.800567 3.888913 1.696900 13 1 0 -3.956463 1.766368 1.241084 14 1 0 0.682081 2.621708 -0.489436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538026 0.000000 3 C 2.522038 1.511684 0.000000 4 C 2.851450 2.478595 1.343654 0.000000 5 C 2.475370 2.853987 2.441241 1.466162 0.000000 6 C 1.511174 2.525213 2.851195 2.442240 1.343229 7 H 2.175738 1.103671 2.136012 2.986618 3.242065 8 H 2.171806 1.096782 2.160183 3.343497 3.866131 9 H 1.103873 2.168224 2.900859 3.224915 2.973475 10 H 1.096023 2.174486 3.458987 3.867537 3.344147 11 H 3.925285 3.478638 2.117288 1.087781 2.204343 12 H 3.477274 3.923058 3.394793 2.203355 1.087821 13 H 2.247563 3.487857 3.937070 3.440794 2.119032 14 H 3.486204 2.246898 1.088025 2.118471 3.439508 6 7 8 9 10 6 C 0.000000 7 H 2.916849 0.000000 8 H 3.458821 1.758269 0.000000 9 H 2.133189 3.068111 2.419326 0.000000 10 H 2.160724 2.432792 2.572222 1.759481 0.000000 11 H 3.398592 3.933523 4.251021 4.201183 4.952449 12 H 2.117517 4.206408 4.949293 3.931774 4.250249 13 H 1.087940 3.750823 4.363026 2.751584 2.479261 14 H 3.937490 2.745750 2.480001 3.737592 4.363772 11 12 13 14 11 H 0.000000 12 H 2.511296 0.000000 13 H 4.307278 2.459484 0.000000 14 H 2.457435 4.302872 5.024182 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172669 0.758732 0.246270 2 6 0 1.212454 -0.697216 -0.247853 3 6 0 -0.074732 -1.425687 0.064668 4 6 0 -1.239033 -0.756741 0.112841 5 6 0 -1.276439 0.692337 -0.107166 6 6 0 -0.149181 1.421577 -0.065175 7 1 0 1.370087 -0.717252 -1.340026 8 1 0 2.071591 -1.217580 0.192643 9 1 0 1.319687 0.775138 1.340186 10 1 0 2.006206 1.326191 -0.183233 11 1 0 -2.178365 -1.285349 0.259461 12 1 0 -2.239834 1.165799 -0.283402 13 1 0 -0.176691 2.501603 -0.193237 14 1 0 -0.047109 -2.506561 0.186103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0622949 5.0501018 2.6829493 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7293627666 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418866524 A.U. after 13 cycles Convg = 0.7720D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398335 -0.000189937 -0.000456297 2 6 0.000304192 0.000067852 -0.001113219 3 6 0.000296411 0.000523569 -0.000404050 4 6 0.001692418 -0.000773110 0.002206584 5 6 -0.000927564 0.000731354 -0.000069273 6 6 0.000019049 0.000039739 0.000570725 7 1 -0.000143173 0.000009407 0.000019818 8 1 -0.000074886 -0.000039193 0.000308154 9 1 -0.000221801 -0.000512466 0.000023142 10 1 0.000004895 -0.000159015 -0.000096478 11 1 -0.000582692 0.000255180 -0.001252143 12 1 -0.000110297 -0.000048822 -0.000031296 13 1 0.000086427 0.000096868 -0.000020098 14 1 0.000055355 -0.000001427 0.000314433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206584 RMS 0.000595631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000773517 RMS 0.000270851 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -9.62D-05 DEPred=-1.51D-04 R= 6.37D-01 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.0363D+00 5.2476D-01 Trust test= 6.37D-01 RLast= 1.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00348 0.00611 0.00635 0.00761 0.01355 Eigenvalues --- 0.01744 0.02596 0.03683 0.04251 0.05632 Eigenvalues --- 0.06169 0.08927 0.09163 0.09375 0.11433 Eigenvalues --- 0.14494 0.15927 0.15965 0.16155 0.19782 Eigenvalues --- 0.20665 0.21214 0.27489 0.29469 0.29573 Eigenvalues --- 0.30169 0.31198 0.31330 0.31376 0.31413 Eigenvalues --- 0.31422 0.31451 0.31468 0.31507 0.37311 Eigenvalues --- 0.58132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.26577762D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63729 0.36271 Iteration 1 RMS(Cart)= 0.01004868 RMS(Int)= 0.00009188 Iteration 2 RMS(Cart)= 0.00010773 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90645 0.00057 0.00051 0.00074 0.00126 2.90771 R2 2.85571 0.00075 0.00201 -0.00132 0.00069 2.85640 R3 2.08602 -0.00005 -0.00066 0.00100 0.00034 2.08636 R4 2.07118 0.00012 0.00035 -0.00047 -0.00013 2.07106 R5 2.85667 0.00044 0.00116 -0.00075 0.00043 2.85710 R6 2.08564 -0.00003 0.00019 -0.00071 -0.00052 2.08512 R7 2.07262 -0.00024 -0.00042 0.00032 -0.00010 2.07252 R8 2.53914 0.00007 -0.00171 0.00461 0.00290 2.54204 R9 2.05607 -0.00007 -0.00008 0.00009 0.00001 2.05608 R10 2.77064 0.00072 0.00102 0.00028 0.00128 2.77193 R11 2.05561 -0.00004 0.00010 -0.00022 -0.00013 2.05548 R12 2.53834 0.00033 0.00267 -0.00530 -0.00265 2.53569 R13 2.05568 -0.00001 0.00019 0.00001 0.00020 2.05588 R14 2.05591 -0.00010 0.00007 -0.00037 -0.00029 2.05562 A1 1.95157 -0.00031 -0.00349 0.00687 0.00333 1.95490 A2 1.90604 0.00018 0.00016 0.00097 0.00114 1.90717 A3 1.92255 0.00006 0.00166 -0.00382 -0.00213 1.92041 A4 1.89043 0.00013 0.00166 -0.00282 -0.00114 1.88928 A5 1.93625 0.00019 0.00067 -0.00038 0.00031 1.93655 A6 1.85392 -0.00024 -0.00050 -0.00122 -0.00172 1.85220 A7 1.94737 0.00034 0.00050 0.00214 0.00264 1.95000 A8 1.91644 -0.00023 -0.00266 0.00225 -0.00042 1.91603 A9 1.91809 -0.00009 0.00065 -0.00001 0.00065 1.91875 A10 1.89383 -0.00018 -0.00019 -0.00154 -0.00172 1.89212 A11 1.93406 0.00011 0.00059 -0.00027 0.00032 1.93438 A12 1.85141 0.00003 0.00106 -0.00281 -0.00175 1.84967 A13 2.10056 -0.00013 -0.00100 0.00170 0.00066 2.10122 A14 2.07166 0.00014 0.00273 -0.00410 -0.00138 2.07028 A15 2.10899 -0.00001 -0.00161 0.00161 -0.00001 2.10897 A16 2.10457 0.00023 -0.00039 0.00369 0.00314 2.10770 A17 2.10733 -0.00012 0.00015 -0.00012 -0.00004 2.10729 A18 2.06972 -0.00007 0.00078 -0.00227 -0.00156 2.06816 A19 2.10653 -0.00017 0.00009 0.00071 0.00071 2.10724 A20 2.06812 0.00020 -0.00030 -0.00026 -0.00051 2.06760 A21 2.10831 -0.00003 0.00029 -0.00035 -0.00002 2.10828 A22 2.09715 0.00023 0.00015 0.00247 0.00253 2.09968 A23 2.07352 -0.00005 0.00053 -0.00177 -0.00123 2.07229 A24 2.11070 -0.00018 -0.00052 -0.00170 -0.00221 2.10849 D1 -0.75710 0.00023 -0.00601 0.02101 0.01500 -0.74209 D2 1.34334 0.00007 -0.00769 0.02198 0.01428 1.35762 D3 -2.90966 -0.00008 -0.00758 0.01988 0.01230 -2.89736 D4 1.33484 0.00031 -0.00603 0.02248 0.01644 1.35128 D5 -2.84790 0.00015 -0.00772 0.02344 0.01571 -2.83219 D6 -0.81772 0.00000 -0.00761 0.02135 0.01373 -0.80399 D7 -2.91862 0.00016 -0.00560 0.01940 0.01380 -2.90482 D8 -0.81818 0.00000 -0.00728 0.02036 0.01308 -0.80510 D9 1.21200 -0.00015 -0.00717 0.01826 0.01109 1.22309 D10 0.53886 -0.00002 0.00178 -0.00184 -0.00007 0.53879 D11 -2.66679 -0.00014 0.00486 -0.01946 -0.01461 -2.68140 D12 -1.56222 -0.00013 0.00266 -0.00545 -0.00278 -1.56501 D13 1.51531 -0.00025 0.00574 -0.02306 -0.01732 1.49799 D14 2.69266 -0.00002 0.00191 -0.00210 -0.00020 2.69246 D15 -0.51299 -0.00014 0.00498 -0.01972 -0.01474 -0.52773 D16 0.53325 -0.00011 0.00903 -0.01439 -0.00539 0.52786 D17 -2.67533 -0.00009 0.01110 -0.02788 -0.01680 -2.69213 D18 -1.58040 0.00008 0.01215 -0.01753 -0.00539 -1.58579 D19 1.49420 0.00010 0.01422 -0.03102 -0.01680 1.47740 D20 2.67672 0.00010 0.01065 -0.01309 -0.00245 2.67427 D21 -0.53186 0.00011 0.01272 -0.02658 -0.01387 -0.54573 D22 -0.02362 -0.00006 -0.00600 -0.01286 -0.01889 -0.04251 D23 3.05710 0.00077 0.02126 0.01216 0.03343 3.09053 D24 -3.09678 -0.00008 -0.00827 0.00114 -0.00717 -3.10394 D25 -0.01606 0.00075 0.01899 0.02616 0.04515 0.02909 D26 -0.25942 0.00041 0.00182 0.03328 0.03508 -0.22434 D27 2.90514 0.00025 -0.00459 0.02778 0.02318 2.92832 D28 2.94176 -0.00041 -0.02487 0.00873 -0.01613 2.92562 D29 -0.17687 -0.00057 -0.03128 0.00323 -0.02804 -0.20491 D30 -0.02774 -0.00043 -0.00017 -0.02390 -0.02406 -0.05180 D31 -3.10389 -0.00032 -0.00335 -0.00591 -0.00926 -3.11315 D32 3.09035 -0.00027 0.00638 -0.01828 -0.01189 3.07847 D33 0.01420 -0.00015 0.00321 -0.00028 0.00292 0.01712 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.029867 0.001800 NO RMS Displacement 0.010029 0.001200 NO Predicted change in Energy=-7.094858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350290 0.945051 -0.095912 2 6 0 -0.812785 0.999707 -0.070065 3 6 0 -0.303166 2.423129 -0.076117 4 6 0 -1.027409 3.407653 0.485769 5 6 0 -2.345683 3.131447 1.066705 6 6 0 -2.969036 1.966988 0.830129 7 1 0 -0.436552 0.498729 0.838207 8 1 0 -0.404248 0.435565 -0.917213 9 1 0 -2.704971 1.148313 -1.121494 10 1 0 -2.694185 -0.066014 0.150269 11 1 0 -0.645149 4.425165 0.526621 12 1 0 -2.810507 3.896513 1.684923 13 1 0 -3.958013 1.771419 1.238730 14 1 0 0.689390 2.619602 -0.476167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538693 0.000000 3 C 2.525039 1.511912 0.000000 4 C 2.855306 2.480567 1.345188 0.000000 5 C 2.476293 2.861177 2.445328 1.466840 0.000000 6 C 1.511540 2.528912 2.852404 2.442132 1.341828 7 H 2.175816 1.103398 2.134736 2.989174 3.260091 8 H 2.172831 1.096731 2.160572 3.345145 3.869480 9 H 1.104053 2.169782 2.913183 3.240698 2.974916 10 H 1.095957 2.173470 3.458910 3.867436 3.344409 11 H 3.925079 3.481077 2.118582 1.087715 2.203908 12 H 3.477685 3.932220 3.399835 2.203722 1.087925 13 H 2.246981 3.492984 3.938458 3.439861 2.116336 14 H 3.491185 2.246221 1.088030 2.119845 3.442979 6 7 8 9 10 6 C 0.000000 7 H 2.927341 0.000000 8 H 3.460722 1.756853 0.000000 9 H 2.132790 3.067264 2.417244 0.000000 10 H 2.161216 2.426746 2.575832 1.758434 0.000000 11 H 3.396351 3.944299 4.249658 4.206769 4.950846 12 H 2.116333 4.230547 4.953721 3.929340 4.250919 13 H 1.087786 3.765746 4.365987 2.743909 2.481566 14 H 3.939085 2.737412 2.482052 3.755372 4.365035 11 12 13 14 11 H 0.000000 12 H 2.511954 0.000000 13 H 4.304013 2.455988 0.000000 14 H 2.458990 4.306981 5.025797 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116389 0.842064 0.241118 2 6 0 1.262128 -0.612328 -0.239592 3 6 0 0.026579 -1.428843 0.064712 4 6 0 -1.184040 -0.843514 0.101037 5 6 0 -1.324534 0.602630 -0.100335 6 6 0 -0.250883 1.406873 -0.069223 7 1 0 1.431780 -0.630062 -1.329726 8 1 0 2.151722 -1.068020 0.211834 9 1 0 1.266717 0.881382 1.334181 10 1 0 1.905805 1.463210 -0.197201 11 1 0 -2.081778 -1.433234 0.272561 12 1 0 -2.320227 1.008921 -0.264968 13 1 0 -0.356765 2.482487 -0.192188 14 1 0 0.128907 -2.505982 0.179204 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0618949 5.0401176 2.6755915 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6133650401 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418880404 A.U. after 11 cycles Convg = 0.9986D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092070 -0.000416570 -0.000379734 2 6 0.000245806 0.000256815 -0.000338736 3 6 -0.000462671 0.001365034 0.001461912 4 6 0.000531514 -0.000834189 -0.002091543 5 6 0.001221662 0.001186253 0.001310385 6 6 -0.001117982 -0.000747555 -0.000590261 7 1 -0.000148523 -0.000171071 0.000166942 8 1 -0.000111283 0.000052321 0.000186877 9 1 -0.000160769 -0.000380099 0.000204122 10 1 -0.000091386 -0.000204922 -0.000046574 11 1 0.000246675 -0.000073001 0.000193505 12 1 0.000019845 -0.000150004 0.000071096 13 1 -0.000107551 -0.000055407 -0.000098751 14 1 -0.000157408 0.000172395 -0.000049238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091543 RMS 0.000645780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001784682 RMS 0.000354625 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.39D-05 DEPred=-7.09D-05 R= 1.96D-01 Trust test= 1.96D-01 RLast= 1.03D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00332 0.00613 0.00663 0.00755 0.01330 Eigenvalues --- 0.02504 0.02615 0.03628 0.04226 0.05623 Eigenvalues --- 0.06134 0.08959 0.09239 0.09411 0.11426 Eigenvalues --- 0.14508 0.15954 0.16000 0.16111 0.20006 Eigenvalues --- 0.20763 0.21267 0.27307 0.29566 0.29731 Eigenvalues --- 0.30156 0.31274 0.31349 0.31395 0.31413 Eigenvalues --- 0.31419 0.31458 0.31470 0.31619 0.46502 Eigenvalues --- 0.58350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.66490417D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55710 0.29167 0.15123 Iteration 1 RMS(Cart)= 0.00408051 RMS(Int)= 0.00002692 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00002331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90771 0.00026 -0.00035 0.00124 0.00091 2.90862 R2 2.85640 0.00033 0.00053 0.00092 0.00146 2.85786 R3 2.08636 -0.00021 -0.00043 0.00003 -0.00040 2.08596 R4 2.07106 0.00021 0.00020 0.00014 0.00034 2.07140 R5 2.85710 0.00050 0.00029 0.00060 0.00090 2.85800 R6 2.08512 0.00016 0.00031 -0.00003 0.00028 2.08540 R7 2.07252 -0.00021 -0.00013 -0.00057 -0.00070 2.07182 R8 2.54204 -0.00178 -0.00200 -0.00125 -0.00326 2.53878 R9 2.05608 -0.00009 -0.00004 -0.00031 -0.00035 2.05573 R10 2.77193 0.00022 -0.00014 0.00071 0.00056 2.77248 R11 2.05548 0.00003 0.00010 -0.00016 -0.00006 2.05542 R12 2.53569 0.00172 0.00229 0.00019 0.00247 2.53816 R13 2.05588 -0.00007 -0.00001 -0.00037 -0.00038 2.05550 R14 2.05562 0.00007 0.00016 -0.00019 -0.00003 2.05558 A1 1.95490 -0.00058 -0.00293 0.00153 -0.00137 1.95353 A2 1.90717 0.00021 -0.00044 0.00286 0.00242 1.90959 A3 1.92041 0.00026 0.00164 -0.00228 -0.00066 1.91975 A4 1.88928 0.00017 0.00120 0.00050 0.00170 1.89098 A5 1.93655 0.00019 0.00014 -0.00033 -0.00021 1.93635 A6 1.85220 -0.00024 0.00055 -0.00236 -0.00180 1.85039 A7 1.95000 0.00039 -0.00096 0.00229 0.00137 1.95137 A8 1.91603 -0.00020 -0.00092 -0.00196 -0.00290 1.91312 A9 1.91875 -0.00022 -0.00002 0.00030 0.00027 1.91902 A10 1.89212 -0.00002 0.00068 -0.00054 0.00014 1.89225 A11 1.93438 -0.00004 0.00011 0.00111 0.00120 1.93558 A12 1.84967 0.00007 0.00122 -0.00145 -0.00023 1.84944 A13 2.10122 0.00032 -0.00071 0.00062 -0.00008 2.10114 A14 2.07028 0.00002 0.00175 -0.00085 0.00090 2.07118 A15 2.10897 -0.00034 -0.00067 0.00045 -0.00022 2.10875 A16 2.10770 0.00003 -0.00155 0.00085 -0.00061 2.10709 A17 2.10729 -0.00016 0.00008 -0.00045 -0.00026 2.10703 A18 2.06816 0.00013 0.00102 -0.00040 0.00073 2.06889 A19 2.10724 -0.00007 -0.00028 -0.00009 -0.00037 2.10687 A20 2.06760 0.00011 0.00010 0.00096 0.00107 2.06867 A21 2.10828 -0.00004 0.00013 -0.00093 -0.00080 2.10749 A22 2.09968 -0.00014 -0.00106 0.00153 0.00050 2.10018 A23 2.07229 -0.00002 0.00077 -0.00074 0.00002 2.07232 A24 2.10849 0.00017 0.00076 -0.00055 0.00021 2.10869 D1 -0.74209 0.00003 -0.00915 0.01010 0.00095 -0.74114 D2 1.35762 0.00013 -0.00953 0.00959 0.00006 1.35768 D3 -2.89736 -0.00003 -0.00861 0.00687 -0.00174 -2.89911 D4 1.35128 0.00002 -0.00980 0.01362 0.00382 1.35510 D5 -2.83219 0.00012 -0.01018 0.01310 0.00293 -2.82926 D6 -0.80399 -0.00004 -0.00925 0.01038 0.00113 -0.80286 D7 -2.90482 0.00001 -0.00845 0.01112 0.00267 -2.90215 D8 -0.80510 0.00010 -0.00883 0.01061 0.00178 -0.80333 D9 1.22309 -0.00005 -0.00790 0.00788 -0.00003 1.22307 D10 0.53879 -0.00024 0.00077 -0.01017 -0.00939 0.52941 D11 -2.68140 -0.00007 0.00849 -0.00664 0.00186 -2.67953 D12 -1.56501 -0.00026 0.00234 -0.01501 -0.01267 -1.57768 D13 1.49799 -0.00009 0.01006 -0.01148 -0.00142 1.49657 D14 2.69246 -0.00019 0.00089 -0.01227 -0.01138 2.68108 D15 -0.52773 -0.00001 0.00861 -0.00874 -0.00013 -0.52786 D16 0.52786 0.00009 0.00615 -0.00598 0.00016 0.52803 D17 -2.69213 0.00014 0.01207 -0.00273 0.00933 -2.68280 D18 -1.58579 0.00011 0.00745 -0.00461 0.00283 -1.58296 D19 1.47740 0.00016 0.01337 -0.00136 0.01200 1.48940 D20 2.67427 0.00005 0.00552 -0.00317 0.00236 2.67663 D21 -0.54573 0.00010 0.01144 0.00009 0.01153 -0.53420 D22 -0.04251 0.00038 0.00587 0.00121 0.00708 -0.03543 D23 3.09053 -0.00012 -0.00594 0.00122 -0.00473 3.08580 D24 -3.10394 0.00031 -0.00027 -0.00205 -0.00234 -3.10629 D25 0.02909 -0.00019 -0.01208 -0.00205 -0.01414 0.01495 D26 -0.22434 -0.00043 -0.01478 -0.00048 -0.01527 -0.23960 D27 2.92832 -0.00033 -0.01218 0.00471 -0.00746 2.92086 D28 2.92562 0.00006 -0.00322 -0.00048 -0.00371 2.92191 D29 -0.20491 0.00016 -0.00062 0.00471 0.00409 -0.20081 D30 -0.05180 0.00022 0.01059 0.00511 0.01570 -0.03610 D31 -3.11315 0.00005 0.00271 0.00152 0.00423 -3.10893 D32 3.07847 0.00012 0.00793 -0.00019 0.00774 3.08620 D33 0.01712 -0.00005 0.00005 -0.00379 -0.00374 0.01338 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.013455 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy=-2.335845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350882 0.944471 -0.098121 2 6 0 -0.813015 1.000991 -0.069280 3 6 0 -0.302963 2.424761 -0.075645 4 6 0 -1.027203 3.408574 0.483357 5 6 0 -2.342927 3.130428 1.069863 6 6 0 -2.971110 1.968616 0.825749 7 1 0 -0.440984 0.501420 0.841673 8 1 0 -0.401946 0.434488 -0.913141 9 1 0 -2.706076 1.142129 -1.124394 10 1 0 -2.693512 -0.066468 0.151123 11 1 0 -0.642825 4.425100 0.527847 12 1 0 -2.806025 3.893037 1.692042 13 1 0 -3.959752 1.772896 1.235042 14 1 0 0.686618 2.622825 -0.481730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539176 0.000000 3 C 2.527001 1.512387 0.000000 4 C 2.856929 2.479463 1.343464 0.000000 5 C 2.478438 2.858807 2.443687 1.467135 0.000000 6 C 1.512313 2.528784 2.852996 2.443253 1.343135 7 H 2.174216 1.103546 2.135360 2.987237 3.252866 8 H 2.173176 1.096360 2.161570 3.344599 3.868825 9 H 1.103843 2.171835 2.918899 3.246575 2.983282 10 H 1.096137 2.173548 3.460111 3.868188 3.344717 11 H 3.927349 3.479949 2.116852 1.087681 2.204610 12 H 3.479350 3.929157 3.397921 2.204502 1.087722 13 H 2.247682 3.492713 3.938900 3.440976 2.117616 14 H 3.491481 2.247078 1.087845 2.118013 3.441402 6 7 8 9 10 6 C 0.000000 7 H 2.924800 0.000000 8 H 3.460909 1.756525 0.000000 9 H 2.134569 3.067014 2.419586 0.000000 10 H 2.161885 2.423476 2.575827 1.757217 0.000000 11 H 3.397642 3.941381 4.249641 4.214831 4.951910 12 H 2.116864 4.221328 4.952589 3.938248 4.250267 13 H 1.087768 3.762063 4.366235 2.745271 2.482238 14 H 3.939095 2.742853 2.481916 3.757107 4.365556 11 12 13 14 11 H 0.000000 12 H 2.513539 0.000000 13 H 4.305382 2.456610 0.000000 14 H 2.456595 4.305494 5.025778 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172661 0.764780 0.241252 2 6 0 1.216200 -0.696129 -0.241358 3 6 0 -0.071788 -1.427446 0.064544 4 6 0 -1.238192 -0.761992 0.104133 5 6 0 -1.280473 0.689699 -0.103932 6 6 0 -0.154816 1.421401 -0.064921 7 1 0 1.380703 -0.721124 -1.332288 8 1 0 2.074445 -1.212127 0.204924 9 1 0 1.331734 0.795333 1.333145 10 1 0 2.000861 1.330443 -0.201044 11 1 0 -2.173942 -1.290299 0.272401 12 1 0 -2.245478 1.162386 -0.272664 13 1 0 -0.187697 2.501584 -0.188875 14 1 0 -0.042174 -2.508074 0.186091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0562044 5.0422932 2.6754132 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5883965343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. SCF Done: E(RB3LYP) = -233.418929979 A.U. after 10 cycles Convg = 0.8094D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233250 0.000062764 -0.000249290 2 6 0.000198826 0.000249207 -0.000015106 3 6 -0.000059551 -0.000038021 0.000062120 4 6 0.000056418 0.000003138 -0.000197089 5 6 0.000143132 0.000124500 0.000204459 6 6 0.000156439 -0.000222214 0.000037512 7 1 -0.000048230 -0.000053028 0.000072332 8 1 -0.000020636 0.000047431 -0.000028271 9 1 -0.000066178 -0.000175568 0.000075564 10 1 -0.000058270 -0.000079153 0.000072380 11 1 0.000010994 0.000057364 -0.000044917 12 1 -0.000021727 -0.000006925 0.000056162 13 1 -0.000111375 0.000000314 -0.000110711 14 1 0.000053406 0.000030192 0.000064853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249290 RMS 0.000113146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000256547 RMS 0.000073503 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.96D-05 DEPred=-2.34D-05 R= 2.12D+00 SS= 1.41D+00 RLast= 4.23D-02 DXNew= 4.0363D+00 1.2685D-01 Trust test= 2.12D+00 RLast= 4.23D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00322 0.00605 0.00666 0.00781 0.01360 Eigenvalues --- 0.02544 0.02608 0.03350 0.04288 0.05617 Eigenvalues --- 0.06083 0.09021 0.09125 0.09418 0.11364 Eigenvalues --- 0.14552 0.15933 0.15971 0.16101 0.19555 Eigenvalues --- 0.20637 0.21206 0.27500 0.29586 0.29686 Eigenvalues --- 0.30200 0.31217 0.31334 0.31400 0.31424 Eigenvalues --- 0.31426 0.31463 0.31470 0.31586 0.45162 Eigenvalues --- 0.58337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.13861390D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29623 -0.19562 -0.07553 -0.02508 Iteration 1 RMS(Cart)= 0.00310794 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90862 0.00020 0.00036 0.00079 0.00115 2.90977 R2 2.85786 -0.00006 0.00036 -0.00047 -0.00011 2.85774 R3 2.08596 -0.00008 -0.00004 -0.00028 -0.00032 2.08564 R4 2.07140 0.00011 0.00006 0.00033 0.00039 2.07179 R5 2.85800 -0.00001 0.00023 -0.00037 -0.00014 2.85786 R6 2.08540 0.00007 0.00002 0.00020 0.00022 2.08562 R7 2.07182 -0.00001 -0.00019 0.00000 -0.00018 2.07164 R8 2.53878 -0.00009 -0.00056 -0.00036 -0.00091 2.53787 R9 2.05573 0.00003 -0.00010 0.00009 0.00000 2.05573 R10 2.77248 0.00008 0.00022 0.00007 0.00030 2.77278 R11 2.05542 0.00006 -0.00004 0.00016 0.00012 2.05554 R12 2.53816 0.00026 0.00028 0.00030 0.00058 2.53874 R13 2.05550 0.00004 -0.00011 0.00002 -0.00008 2.05541 R14 2.05558 0.00006 -0.00004 0.00019 0.00015 2.05573 A1 1.95353 -0.00022 0.00017 -0.00075 -0.00059 1.95294 A2 1.90959 0.00009 0.00082 0.00122 0.00204 1.91163 A3 1.91975 0.00011 -0.00053 0.00002 -0.00051 1.91925 A4 1.89098 0.00009 0.00027 0.00125 0.00152 1.89250 A5 1.93635 0.00002 -0.00008 -0.00113 -0.00120 1.93515 A6 1.85039 -0.00008 -0.00067 -0.00053 -0.00121 1.84919 A7 1.95137 0.00016 0.00064 0.00089 0.00152 1.95289 A8 1.91312 -0.00009 -0.00072 -0.00062 -0.00134 1.91179 A9 1.91902 -0.00006 0.00010 -0.00043 -0.00032 1.91869 A10 1.89225 -0.00001 -0.00012 0.00044 0.00032 1.89258 A11 1.93558 -0.00005 0.00035 -0.00060 -0.00026 1.93533 A12 1.84944 0.00005 -0.00032 0.00029 -0.00003 1.84941 A13 2.10114 0.00002 0.00011 0.00031 0.00042 2.10156 A14 2.07118 0.00003 -0.00006 -0.00021 -0.00028 2.07090 A15 2.10875 -0.00005 0.00005 -0.00027 -0.00022 2.10853 A16 2.10709 -0.00007 0.00016 -0.00040 -0.00026 2.10683 A17 2.10703 0.00002 -0.00009 -0.00001 -0.00013 2.10690 A18 2.06889 0.00005 0.00000 0.00040 0.00037 2.06926 A19 2.10687 0.00000 -0.00004 0.00024 0.00019 2.10706 A20 2.06867 0.00003 0.00028 0.00014 0.00042 2.06909 A21 2.10749 -0.00002 -0.00026 -0.00036 -0.00062 2.10687 A22 2.10018 0.00009 0.00039 0.00058 0.00096 2.10114 A23 2.07232 -0.00010 -0.00015 -0.00097 -0.00113 2.07118 A24 2.10869 0.00001 -0.00013 -0.00011 -0.00025 2.10844 D1 -0.74114 -0.00002 0.00221 0.00130 0.00351 -0.73763 D2 1.35768 0.00001 0.00199 0.00201 0.00400 1.36168 D3 -2.89911 -0.00002 0.00124 0.00176 0.00301 -2.89610 D4 1.35510 0.00002 0.00320 0.00320 0.00641 1.36151 D5 -2.82926 0.00004 0.00298 0.00391 0.00690 -2.82236 D6 -0.80286 0.00002 0.00224 0.00366 0.00590 -0.79696 D7 -2.90215 0.00004 0.00257 0.00327 0.00584 -2.89631 D8 -0.80333 0.00006 0.00235 0.00398 0.00633 -0.79700 D9 1.22307 0.00003 0.00160 0.00373 0.00534 1.22840 D10 0.52941 -0.00002 -0.00291 -0.00039 -0.00331 0.52610 D11 -2.67953 -0.00005 -0.00125 -0.00882 -0.01007 -2.68960 D12 -1.57768 -0.00005 -0.00422 -0.00228 -0.00650 -1.58418 D13 1.49657 -0.00009 -0.00256 -0.01070 -0.01326 1.48331 D14 2.68108 -0.00002 -0.00352 -0.00174 -0.00527 2.67581 D15 -0.52786 -0.00006 -0.00187 -0.01016 -0.01203 -0.53989 D16 0.52803 0.00002 -0.00112 -0.00107 -0.00219 0.52583 D17 -2.68280 0.00000 0.00031 -0.00381 -0.00351 -2.68631 D18 -1.58296 0.00005 -0.00054 -0.00115 -0.00170 -1.58466 D19 1.48940 0.00002 0.00088 -0.00389 -0.00301 1.48639 D20 2.67663 0.00002 -0.00028 -0.00143 -0.00171 2.67491 D21 -0.53420 0.00000 0.00114 -0.00417 -0.00303 -0.53722 D22 -0.03543 0.00009 0.00061 0.00030 0.00091 -0.03452 D23 3.08580 0.00002 0.00049 -0.00041 0.00008 3.08588 D24 -3.10629 0.00011 -0.00084 0.00309 0.00225 -3.10404 D25 0.01495 0.00004 -0.00096 0.00238 0.00143 0.01637 D26 -0.23960 -0.00008 -0.00112 0.00082 -0.00029 -0.23990 D27 2.92086 -0.00007 0.00044 -0.00043 0.00002 2.92087 D28 2.92191 -0.00001 -0.00100 0.00152 0.00052 2.92243 D29 -0.20081 0.00000 0.00055 0.00027 0.00083 -0.19998 D30 -0.03610 -0.00001 0.00224 -0.00095 0.00129 -0.03481 D31 -3.10893 0.00003 0.00055 0.00768 0.00823 -3.10070 D32 3.08620 -0.00002 0.00065 0.00033 0.00099 3.08719 D33 0.01338 0.00002 -0.00104 0.00896 0.00793 0.02130 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.012182 0.001800 NO RMS Displacement 0.003108 0.001200 NO Predicted change in Energy=-3.089502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351297 0.943491 -0.097449 2 6 0 -0.812858 1.002064 -0.070769 3 6 0 -0.302606 2.425690 -0.075339 4 6 0 -1.026370 3.409053 0.483913 5 6 0 -2.342164 3.130490 1.070457 6 6 0 -2.970763 1.968691 0.825663 7 1 0 -0.440133 0.500607 0.839002 8 1 0 -0.402628 0.437142 -0.915972 9 1 0 -2.710078 1.135682 -1.123330 10 1 0 -2.691886 -0.067203 0.156452 11 1 0 -0.641374 4.425372 0.529346 12 1 0 -2.805625 3.892466 1.693066 13 1 0 -3.962606 1.776169 1.228887 14 1 0 0.687784 2.623553 -0.479543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539784 0.000000 3 C 2.528742 1.512312 0.000000 4 C 2.858743 2.479285 1.342982 0.000000 5 C 2.479325 2.858561 2.443233 1.467292 0.000000 6 C 1.512253 2.528737 2.853018 2.443788 1.343443 7 H 2.173852 1.103661 2.135621 2.988113 3.253856 8 H 2.173402 1.096263 2.161247 3.343798 3.868051 9 H 1.103673 2.173748 2.925462 3.253663 2.987862 10 H 1.096343 2.173869 3.460766 3.868531 3.344092 11 H 3.929402 3.479739 2.116397 1.087746 2.205041 12 H 3.479772 3.928951 3.397615 2.204878 1.087679 13 H 2.246961 3.494174 3.939351 3.441334 2.117810 14 H 3.493511 2.246831 1.087843 2.117447 3.440940 6 7 8 9 10 6 C 0.000000 7 H 2.925668 0.000000 8 H 3.460383 1.756522 0.000000 9 H 2.135517 3.067038 2.419769 0.000000 10 H 2.161129 2.420470 2.577820 1.756447 0.000000 11 H 3.398402 3.942102 4.248755 4.222906 4.952462 12 H 2.116736 4.222521 4.951841 3.942217 4.248894 13 H 1.087845 3.766548 4.366561 2.740798 2.482511 14 H 3.939210 2.741835 2.481907 3.764796 4.366558 11 12 13 14 11 H 0.000000 12 H 2.514401 0.000000 13 H 4.305603 2.456173 0.000000 14 H 2.455824 4.305145 5.026223 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199033 0.725320 0.239861 2 6 0 1.191344 -0.737741 -0.240064 3 6 0 -0.121190 -1.424311 0.064837 4 6 0 -1.263844 -0.719765 0.104298 5 6 0 -1.256296 0.732622 -0.104177 6 6 0 -0.106104 1.425709 -0.065068 7 1 0 1.356613 -0.769251 -1.330826 8 1 0 2.030644 -1.282434 0.207905 9 1 0 1.364396 0.754913 1.330674 10 1 0 2.044066 1.261639 -0.207631 11 1 0 -2.217110 -1.216107 0.271983 12 1 0 -2.204261 1.238478 -0.273048 13 1 0 -0.103162 2.507272 -0.181768 14 1 0 -0.128844 -2.505516 0.184584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0544942 5.0417107 2.6741023 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5642238774 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. SCF Done: E(RB3LYP) = -233.418935059 A.U. after 9 cycles Convg = 0.7244D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101790 0.000027242 0.000053343 2 6 0.000001267 0.000057023 -0.000002370 3 6 0.000201063 -0.000400894 -0.000089609 4 6 -0.000175618 0.000178518 0.000200958 5 6 -0.000024752 -0.000130696 0.000085973 6 6 0.000048677 0.000199542 -0.000315638 7 1 -0.000003848 0.000024989 -0.000003833 8 1 0.000038809 -0.000000496 -0.000059747 9 1 -0.000000762 0.000019914 0.000017177 10 1 0.000034453 -0.000018744 0.000040617 11 1 -0.000045493 0.000026615 -0.000006481 12 1 -0.000040798 0.000078258 -0.000029620 13 1 0.000049816 -0.000080378 0.000156293 14 1 0.000018976 0.000019106 -0.000047062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400894 RMS 0.000114827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000373638 RMS 0.000058075 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -5.08D-06 DEPred=-3.09D-06 R= 1.64D+00 SS= 1.41D+00 RLast= 3.11D-02 DXNew= 4.0363D+00 9.3436D-02 Trust test= 1.64D+00 RLast= 3.11D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00635 0.00658 0.00990 0.01432 Eigenvalues --- 0.02588 0.02638 0.03111 0.04356 0.05610 Eigenvalues --- 0.06170 0.09056 0.09161 0.09458 0.11244 Eigenvalues --- 0.14536 0.15886 0.16000 0.16153 0.19261 Eigenvalues --- 0.20601 0.21236 0.27790 0.29472 0.29679 Eigenvalues --- 0.30064 0.31197 0.31319 0.31402 0.31415 Eigenvalues --- 0.31425 0.31463 0.31475 0.31859 0.49034 Eigenvalues --- 0.58381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.71134001D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60838 0.67481 -0.14628 -0.09214 -0.04476 Iteration 1 RMS(Cart)= 0.00108723 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90977 0.00004 -0.00008 0.00039 0.00030 2.91007 R2 2.85774 -0.00005 0.00030 -0.00054 -0.00024 2.85750 R3 2.08564 -0.00001 0.00014 -0.00017 -0.00003 2.08561 R4 2.07179 0.00001 -0.00012 0.00022 0.00011 2.07190 R5 2.85786 -0.00012 0.00022 -0.00053 -0.00030 2.85755 R6 2.08562 -0.00001 -0.00010 0.00013 0.00003 2.08565 R7 2.07164 0.00006 -0.00009 0.00021 0.00013 2.07176 R8 2.53787 0.00037 0.00004 0.00046 0.00051 2.53838 R9 2.05573 0.00004 -0.00009 0.00019 0.00010 2.05583 R10 2.77278 -0.00003 0.00009 -0.00020 -0.00010 2.77268 R11 2.05554 0.00001 -0.00009 0.00015 0.00005 2.05559 R12 2.53874 -0.00011 -0.00022 -0.00001 -0.00023 2.53851 R13 2.05541 0.00006 -0.00007 0.00022 0.00015 2.05556 R14 2.05573 0.00003 -0.00012 0.00021 0.00009 2.05582 A1 1.95294 0.00004 0.00073 -0.00036 0.00035 1.95329 A2 1.91163 0.00001 0.00002 0.00045 0.00047 1.91211 A3 1.91925 -0.00005 -0.00049 -0.00002 -0.00050 1.91875 A4 1.89250 -0.00003 -0.00048 0.00038 -0.00010 1.89240 A5 1.93515 0.00001 0.00037 -0.00058 -0.00021 1.93494 A6 1.84919 0.00003 -0.00021 0.00019 -0.00002 1.84917 A7 1.95289 0.00000 0.00009 0.00049 0.00057 1.95345 A8 1.91179 -0.00001 -0.00003 -0.00023 -0.00025 1.91154 A9 1.91869 0.00003 0.00021 -0.00014 0.00008 1.91877 A10 1.89258 -0.00002 -0.00030 0.00001 -0.00029 1.89229 A11 1.93533 -0.00001 0.00041 -0.00058 -0.00016 1.93516 A12 1.84941 0.00001 -0.00042 0.00044 0.00002 1.84943 A13 2.10156 -0.00006 0.00003 -0.00002 0.00001 2.10157 A14 2.07090 0.00004 -0.00016 0.00014 -0.00002 2.07088 A15 2.10853 0.00003 0.00022 -0.00014 0.00009 2.10862 A16 2.10683 0.00001 0.00041 -0.00029 0.00008 2.10692 A17 2.10690 0.00004 -0.00005 0.00023 0.00014 2.10704 A18 2.06926 -0.00005 -0.00025 0.00007 -0.00021 2.06905 A19 2.10706 -0.00004 -0.00009 0.00000 -0.00010 2.10696 A20 2.06909 0.00000 0.00010 -0.00013 -0.00003 2.06907 A21 2.10687 0.00004 -0.00002 0.00012 0.00009 2.10696 A22 2.10114 0.00008 0.00009 0.00054 0.00062 2.10176 A23 2.07118 -0.00004 0.00022 -0.00046 -0.00024 2.07094 A24 2.10844 -0.00003 -0.00008 0.00006 -0.00002 2.10842 D1 -0.73763 0.00002 0.00169 0.00066 0.00235 -0.73528 D2 1.36168 0.00000 0.00135 0.00083 0.00219 1.36387 D3 -2.89610 0.00002 0.00095 0.00116 0.00211 -2.89399 D4 1.36151 0.00001 0.00157 0.00120 0.00277 1.36428 D5 -2.82236 -0.00001 0.00123 0.00137 0.00261 -2.81976 D6 -0.79696 0.00001 0.00083 0.00170 0.00253 -0.79443 D7 -2.89631 0.00002 0.00105 0.00168 0.00273 -2.89358 D8 -0.79700 0.00000 0.00071 0.00185 0.00257 -0.79443 D9 1.22840 0.00002 0.00031 0.00218 0.00249 1.23089 D10 0.52610 -0.00001 -0.00159 -0.00112 -0.00272 0.52338 D11 -2.68960 0.00006 0.00187 0.00108 0.00295 -2.68665 D12 -1.58418 -0.00003 -0.00176 -0.00171 -0.00346 -1.58764 D13 1.48331 0.00005 0.00171 0.00050 0.00221 1.48552 D14 2.67581 -0.00005 -0.00142 -0.00183 -0.00326 2.67255 D15 -0.53989 0.00003 0.00204 0.00037 0.00240 -0.53748 D16 0.52583 -0.00004 -0.00095 -0.00031 -0.00126 0.52457 D17 -2.68631 -0.00001 0.00035 -0.00051 -0.00016 -2.68647 D18 -1.58466 -0.00001 -0.00077 -0.00034 -0.00111 -1.58576 D19 1.48639 0.00001 0.00052 -0.00054 -0.00001 1.48638 D20 2.67491 -0.00001 -0.00031 -0.00056 -0.00087 2.67404 D21 -0.53722 0.00002 0.00098 -0.00075 0.00023 -0.53700 D22 -0.03452 0.00000 -0.00020 0.00046 0.00027 -0.03426 D23 3.08588 0.00003 0.00058 0.00044 0.00103 3.08691 D24 -3.10404 -0.00003 -0.00151 0.00065 -0.00085 -3.10488 D25 0.01637 0.00000 -0.00073 0.00063 -0.00009 0.01628 D26 -0.23990 0.00001 0.00037 -0.00084 -0.00047 -0.24036 D27 2.92087 0.00003 0.00162 -0.00003 0.00159 2.92246 D28 2.92243 -0.00002 -0.00039 -0.00082 -0.00121 2.92122 D29 -0.19998 0.00000 0.00086 -0.00001 0.00084 -0.19914 D30 -0.03481 0.00000 0.00067 0.00106 0.00173 -0.03308 D31 -3.10070 -0.00007 -0.00288 -0.00117 -0.00405 -3.10475 D32 3.08719 -0.00002 -0.00061 0.00023 -0.00037 3.08682 D33 0.02130 -0.00009 -0.00416 -0.00200 -0.00616 0.01515 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.412861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351517 0.943504 -0.097551 2 6 0 -0.812918 1.002253 -0.071378 3 6 0 -0.302098 2.425508 -0.074623 4 6 0 -1.026031 3.409034 0.484773 5 6 0 -2.342244 3.130747 1.070372 6 6 0 -2.971241 1.969596 0.824184 7 1 0 -0.440052 0.499974 0.837904 8 1 0 -0.402821 0.438048 -0.917210 9 1 0 -2.711076 1.133848 -1.123486 10 1 0 -2.691454 -0.067002 0.158208 11 1 0 -0.641147 4.425417 0.530386 12 1 0 -2.806456 3.893293 1.691859 13 1 0 -3.961892 1.775719 1.229812 14 1 0 0.688343 2.623330 -0.478866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539943 0.000000 3 C 2.529225 1.512151 0.000000 4 C 2.859169 2.479377 1.343252 0.000000 5 C 2.479549 2.858831 2.443476 1.467238 0.000000 6 C 1.512124 2.529059 2.853075 2.443568 1.343323 7 H 2.173820 1.103679 2.135279 2.988428 3.254742 8 H 2.173647 1.096330 2.161041 3.343756 3.868135 9 H 1.103656 2.174224 2.927743 3.256124 2.989424 10 H 1.096400 2.173687 3.460613 3.868217 3.343589 11 H 3.929807 3.479895 2.116748 1.087773 2.204878 12 H 3.479972 3.929542 3.398037 2.204875 1.087756 13 H 2.246727 3.493906 3.939273 3.441232 2.117730 14 H 3.493989 2.246713 1.087896 2.117784 3.441231 6 7 8 9 10 6 C 0.000000 7 H 2.926926 0.000000 8 H 3.460473 1.756601 0.000000 9 H 2.135318 3.066985 2.419654 0.000000 10 H 2.160911 2.419145 2.578651 1.756464 0.000000 11 H 3.398046 3.942601 4.248699 4.225438 4.952182 12 H 2.116748 4.224182 4.952112 3.943324 4.248440 13 H 1.087893 3.766228 4.366469 2.741269 2.481525 14 H 3.939272 2.741495 2.481580 3.766980 4.366552 11 12 13 14 11 H 0.000000 12 H 2.514108 0.000000 13 H 4.305513 2.456143 0.000000 14 H 2.456349 4.305632 5.026202 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198555 0.726707 0.239325 2 6 0 1.192072 -0.736904 -0.239446 3 6 0 -0.119892 -1.424604 0.064566 4 6 0 -1.263364 -0.720865 0.103902 5 6 0 -1.257077 0.731527 -0.104198 6 6 0 -0.107621 1.425543 -0.064071 7 1 0 1.358093 -0.768939 -1.330097 8 1 0 2.031486 -1.280797 0.209445 9 1 0 1.365833 0.757946 1.329783 10 1 0 2.042226 1.263423 -0.210397 11 1 0 -2.216287 -1.217819 0.271909 12 1 0 -2.205689 1.236793 -0.271697 13 1 0 -0.105182 2.506776 -0.184240 14 1 0 -0.126516 -2.505812 0.184830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542306 5.0411818 2.6735439 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5551006095 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178712. SCF Done: E(RB3LYP) = -233.418936171 A.U. after 8 cycles Convg = 0.4452D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045408 -0.000014074 -0.000006807 2 6 -0.000008418 -0.000024612 0.000028731 3 6 0.000016223 -0.000068906 -0.000035107 4 6 0.000005816 0.000049115 0.000008258 5 6 -0.000072145 0.000021273 -0.000052648 6 6 0.000053533 -0.000024393 0.000076406 7 1 -0.000001111 0.000005870 -0.000025920 8 1 0.000010835 0.000005261 -0.000019867 9 1 0.000030888 0.000013796 0.000001992 10 1 0.000016604 0.000019807 0.000011132 11 1 -0.000010966 -0.000006873 0.000002719 12 1 0.000019995 -0.000006575 0.000021816 13 1 -0.000007960 0.000011442 -0.000008142 14 1 -0.000007887 0.000018870 -0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076406 RMS 0.000028975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051295 RMS 0.000012545 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.11D-06 DEPred=-1.41D-06 R= 7.87D-01 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 4.0363D+00 3.9734D-02 Trust test= 7.87D-01 RLast= 1.32D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00632 0.00733 0.01231 0.01660 Eigenvalues --- 0.02598 0.02640 0.03281 0.04366 0.05621 Eigenvalues --- 0.06160 0.09153 0.09226 0.09461 0.11279 Eigenvalues --- 0.14562 0.15886 0.15999 0.16155 0.19602 Eigenvalues --- 0.20596 0.21238 0.27766 0.29494 0.29682 Eigenvalues --- 0.30156 0.31233 0.31334 0.31402 0.31422 Eigenvalues --- 0.31444 0.31473 0.31473 0.31741 0.48185 Eigenvalues --- 0.58231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.64606082D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83423 0.12965 0.00973 0.02447 0.00193 Iteration 1 RMS(Cart)= 0.00034432 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91007 -0.00001 -0.00012 0.00008 -0.00003 2.91004 R2 2.85750 0.00001 0.00000 0.00004 0.00004 2.85754 R3 2.08561 -0.00001 0.00003 -0.00005 -0.00003 2.08558 R4 2.07190 -0.00002 -0.00004 -0.00002 -0.00007 2.07183 R5 2.85755 -0.00001 0.00003 -0.00001 0.00002 2.85757 R6 2.08565 -0.00002 -0.00002 -0.00005 -0.00007 2.08558 R7 2.07176 0.00002 0.00000 0.00005 0.00005 2.07182 R8 2.53838 0.00005 0.00003 0.00014 0.00017 2.53855 R9 2.05583 0.00000 -0.00001 0.00000 -0.00001 2.05582 R10 2.77268 0.00001 -0.00001 0.00004 0.00003 2.77270 R11 2.05559 -0.00001 -0.00001 -0.00002 -0.00003 2.05556 R12 2.53851 -0.00002 -0.00004 0.00003 -0.00001 2.53850 R13 2.05556 0.00000 -0.00001 0.00001 0.00000 2.05556 R14 2.05582 0.00000 -0.00002 0.00003 0.00001 2.05583 A1 1.95329 0.00002 -0.00001 0.00005 0.00004 1.95333 A2 1.91211 -0.00003 -0.00022 -0.00012 -0.00034 1.91177 A3 1.91875 -0.00001 0.00012 -0.00011 0.00001 1.91876 A4 1.89240 0.00000 -0.00008 0.00011 0.00003 1.89242 A5 1.93494 0.00000 0.00008 -0.00003 0.00006 1.93500 A6 1.84917 0.00002 0.00010 0.00011 0.00021 1.84938 A7 1.95345 -0.00002 -0.00019 0.00010 -0.00009 1.95336 A8 1.91154 0.00000 0.00017 -0.00005 0.00012 1.91166 A9 1.91877 0.00002 -0.00001 0.00005 0.00004 1.91881 A10 1.89229 0.00001 0.00004 0.00004 0.00007 1.89236 A11 1.93516 -0.00001 0.00000 -0.00015 -0.00014 1.93502 A12 1.84943 0.00000 0.00001 0.00000 0.00001 1.84944 A13 2.10157 0.00000 -0.00002 0.00015 0.00013 2.10170 A14 2.07088 0.00002 -0.00001 0.00009 0.00009 2.07096 A15 2.10862 -0.00002 0.00000 -0.00016 -0.00016 2.10846 A16 2.10692 0.00000 0.00001 0.00003 0.00004 2.10696 A17 2.10704 0.00001 -0.00001 0.00002 0.00001 2.10706 A18 2.06905 -0.00001 0.00001 -0.00007 -0.00006 2.06899 A19 2.10696 -0.00001 0.00002 -0.00010 -0.00008 2.10688 A20 2.06907 0.00000 -0.00004 0.00002 -0.00002 2.06905 A21 2.10696 0.00001 0.00003 0.00009 0.00012 2.10708 A22 2.10176 0.00000 -0.00016 0.00007 -0.00009 2.10167 A23 2.07094 0.00000 0.00008 -0.00005 0.00004 2.07098 A24 2.10842 -0.00001 0.00001 -0.00004 -0.00003 2.10839 D1 -0.73528 0.00000 -0.00057 0.00047 -0.00010 -0.73538 D2 1.36387 0.00000 -0.00054 0.00055 0.00001 1.36388 D3 -2.89399 0.00001 -0.00044 0.00056 0.00012 -2.89387 D4 1.36428 0.00000 -0.00082 0.00056 -0.00027 1.36401 D5 -2.81976 0.00000 -0.00079 0.00063 -0.00015 -2.81991 D6 -0.79443 0.00001 -0.00069 0.00064 -0.00005 -0.79448 D7 -2.89358 0.00000 -0.00076 0.00055 -0.00021 -2.89379 D8 -0.79443 0.00000 -0.00073 0.00063 -0.00009 -0.79453 D9 1.23089 0.00001 -0.00063 0.00064 0.00001 1.23090 D10 0.52338 0.00002 0.00082 0.00037 0.00119 0.52457 D11 -2.68665 -0.00001 -0.00015 0.00001 -0.00014 -2.68679 D12 -1.58764 0.00003 0.00115 0.00042 0.00157 -1.58607 D13 1.48552 0.00001 0.00018 0.00006 0.00025 1.48576 D14 2.67255 0.00001 0.00103 0.00024 0.00127 2.67382 D15 -0.53748 -0.00001 0.00007 -0.00012 -0.00005 -0.53754 D16 0.52457 -0.00001 0.00029 -0.00115 -0.00086 0.52372 D17 -2.68647 -0.00001 -0.00006 0.00022 0.00016 -2.68630 D18 -1.58576 0.00000 0.00018 -0.00118 -0.00100 -1.58677 D19 1.48638 0.00000 -0.00017 0.00019 0.00002 1.48640 D20 2.67404 0.00000 0.00015 -0.00113 -0.00098 2.67307 D21 -0.53700 0.00000 -0.00021 0.00025 0.00004 -0.53695 D22 -0.03426 0.00000 -0.00023 0.00102 0.00079 -0.03346 D23 3.08691 0.00000 -0.00011 0.00055 0.00044 3.08735 D24 -3.10488 -0.00001 0.00014 -0.00039 -0.00026 -3.10514 D25 0.01628 0.00000 0.00025 -0.00087 -0.00062 0.01566 D26 -0.24036 0.00001 0.00042 -0.00013 0.00029 -0.24007 D27 2.92246 -0.00001 -0.00011 -0.00093 -0.00104 2.92142 D28 2.92122 0.00001 0.00031 0.00033 0.00064 2.92186 D29 -0.19914 -0.00001 -0.00022 -0.00047 -0.00069 -0.19983 D30 -0.03308 -0.00001 -0.00070 -0.00058 -0.00128 -0.03436 D31 -3.10475 0.00001 0.00028 -0.00021 0.00007 -3.10468 D32 3.08682 0.00000 -0.00015 0.00024 0.00009 3.08690 D33 0.01515 0.00003 0.00083 0.00061 0.00144 0.01658 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-9.855406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1037 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5122 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1037 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0001 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.915 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5558 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9363 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4264 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8641 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9246 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.523 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9372 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4202 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8767 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9645 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.411 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.6524 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8148 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7175 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7247 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5478 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.72 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5487 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7199 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.422 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.6561 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8037 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.1284 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.1438 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8136 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.1675 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.5603 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5178 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.7899 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5176 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.5249 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 29.9876 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.9337 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.9649 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.1138 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.1258 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.7956 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0559 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.9232 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8576 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.1633 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.2114 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.7677 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9628 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8669 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.8968 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.9329 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7718 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.4447 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.3735 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.41 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.8955 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.8891 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8615 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.8678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351517 0.943504 -0.097551 2 6 0 -0.812918 1.002253 -0.071378 3 6 0 -0.302098 2.425508 -0.074623 4 6 0 -1.026031 3.409034 0.484773 5 6 0 -2.342244 3.130747 1.070372 6 6 0 -2.971241 1.969596 0.824184 7 1 0 -0.440052 0.499974 0.837904 8 1 0 -0.402821 0.438048 -0.917210 9 1 0 -2.711076 1.133848 -1.123486 10 1 0 -2.691454 -0.067002 0.158208 11 1 0 -0.641147 4.425417 0.530386 12 1 0 -2.806456 3.893293 1.691859 13 1 0 -3.961892 1.775719 1.229812 14 1 0 0.688343 2.623330 -0.478866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539943 0.000000 3 C 2.529225 1.512151 0.000000 4 C 2.859169 2.479377 1.343252 0.000000 5 C 2.479549 2.858831 2.443476 1.467238 0.000000 6 C 1.512124 2.529059 2.853075 2.443568 1.343323 7 H 2.173820 1.103679 2.135279 2.988428 3.254742 8 H 2.173647 1.096330 2.161041 3.343756 3.868135 9 H 1.103656 2.174224 2.927743 3.256124 2.989424 10 H 1.096400 2.173687 3.460613 3.868217 3.343589 11 H 3.929807 3.479895 2.116748 1.087773 2.204878 12 H 3.479972 3.929542 3.398037 2.204875 1.087756 13 H 2.246727 3.493906 3.939273 3.441232 2.117730 14 H 3.493989 2.246713 1.087896 2.117784 3.441231 6 7 8 9 10 6 C 0.000000 7 H 2.926926 0.000000 8 H 3.460473 1.756601 0.000000 9 H 2.135318 3.066985 2.419654 0.000000 10 H 2.160911 2.419145 2.578651 1.756464 0.000000 11 H 3.398046 3.942601 4.248699 4.225438 4.952182 12 H 2.116748 4.224182 4.952112 3.943324 4.248440 13 H 1.087893 3.766228 4.366469 2.741269 2.481525 14 H 3.939272 2.741495 2.481580 3.766980 4.366552 11 12 13 14 11 H 0.000000 12 H 2.514108 0.000000 13 H 4.305513 2.456143 0.000000 14 H 2.456349 4.305632 5.026202 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198555 0.726707 0.239325 2 6 0 1.192072 -0.736904 -0.239446 3 6 0 -0.119892 -1.424604 0.064566 4 6 0 -1.263364 -0.720865 0.103902 5 6 0 -1.257077 0.731527 -0.104198 6 6 0 -0.107621 1.425543 -0.064071 7 1 0 1.358093 -0.768939 -1.330097 8 1 0 2.031486 -1.280797 0.209445 9 1 0 1.365833 0.757946 1.329783 10 1 0 2.042226 1.263423 -0.210397 11 1 0 -2.216287 -1.217819 0.271909 12 1 0 -2.205689 1.236793 -0.271697 13 1 0 -0.105182 2.506776 -0.184240 14 1 0 -0.126516 -2.505812 0.184830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542306 5.0411818 2.6735439 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18128 -10.18126 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73480 -0.73437 -0.61261 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48280 -0.43744 -0.41431 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36473 -0.32815 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01710 0.08746 0.09760 0.13978 0.14117 Alpha virt. eigenvalues -- 0.15340 0.16860 0.17386 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23452 0.25641 0.26987 0.34214 0.40903 Alpha virt. eigenvalues -- 0.48254 0.48783 0.53088 0.55208 0.58244 Alpha virt. eigenvalues -- 0.58618 0.60162 0.60876 0.63739 0.64306 Alpha virt. eigenvalues -- 0.64845 0.66195 0.72439 0.73464 0.76573 Alpha virt. eigenvalues -- 0.83398 0.85029 0.85172 0.86527 0.87670 Alpha virt. eigenvalues -- 0.90948 0.91251 0.94330 0.95274 0.96503 Alpha virt. eigenvalues -- 1.06352 1.06653 1.08594 1.16682 1.25063 Alpha virt. eigenvalues -- 1.34552 1.38565 1.41069 1.50887 1.51739 Alpha virt. eigenvalues -- 1.57928 1.59813 1.70392 1.72744 1.85277 Alpha virt. eigenvalues -- 1.86114 1.90182 1.93382 1.94343 2.00722 Alpha virt. eigenvalues -- 2.03646 2.05501 2.18127 2.18777 2.22660 Alpha virt. eigenvalues -- 2.23830 2.32805 2.38316 2.38953 2.52024 Alpha virt. eigenvalues -- 2.53032 2.56004 2.60923 2.67920 2.69189 Alpha virt. eigenvalues -- 2.74443 2.94609 3.17513 4.09913 4.16103 Alpha virt. eigenvalues -- 4.17198 4.37316 4.38666 4.60254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031157 0.372875 -0.027983 -0.027388 -0.035407 0.371956 2 C 0.372875 5.031036 0.371999 -0.035418 -0.027364 -0.028020 3 C -0.027983 0.371999 4.934092 0.665097 -0.032210 -0.039841 4 C -0.027388 -0.035418 0.665097 4.826541 0.435984 -0.032188 5 C -0.035407 -0.027364 -0.032210 0.435984 4.826540 0.665134 6 C 0.371956 -0.028020 -0.039841 -0.032188 0.665134 4.934044 7 H -0.036883 0.359926 -0.041296 -0.007369 0.003801 0.001470 8 H -0.032894 0.364903 -0.029596 0.003140 0.000777 0.003794 9 H 0.359862 -0.036822 0.001457 0.003800 -0.007359 -0.041250 10 H 0.364914 -0.032892 0.003793 0.000776 0.003134 -0.029609 11 H -0.000093 0.006483 -0.050029 0.361589 -0.047879 0.005828 12 H 0.006483 -0.000093 0.005831 -0.047876 0.361587 -0.050021 13 H -0.051555 0.003779 0.000277 0.005069 -0.035830 0.361426 14 H 0.003779 -0.051554 0.361441 -0.035832 0.005069 0.000277 7 8 9 10 11 12 1 C -0.036883 -0.032894 0.359862 0.364914 -0.000093 0.006483 2 C 0.359926 0.364903 -0.036822 -0.032892 0.006483 -0.000093 3 C -0.041296 -0.029596 0.001457 0.003793 -0.050029 0.005831 4 C -0.007369 0.003140 0.003800 0.000776 0.361589 -0.047876 5 C 0.003801 0.000777 -0.007359 0.003134 -0.047879 0.361587 6 C 0.001470 0.003794 -0.041250 -0.029609 0.005828 -0.050021 7 H 0.606489 -0.037760 0.006690 -0.007000 -0.000178 0.000006 8 H -0.037760 0.599574 -0.006986 -0.000070 -0.000148 0.000009 9 H 0.006690 -0.006986 0.606479 -0.037789 0.000007 -0.000179 10 H -0.007000 -0.000070 -0.037789 0.599614 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614991 -0.005108 12 H 0.000006 0.000009 -0.000179 -0.000148 -0.005108 0.614990 13 H 0.000034 -0.000140 0.002539 -0.004156 -0.000167 -0.008029 14 H 0.002538 -0.004158 0.000034 -0.000140 -0.008027 -0.000167 13 14 1 C -0.051555 0.003779 2 C 0.003779 -0.051554 3 C 0.000277 0.361441 4 C 0.005069 -0.035832 5 C -0.035830 0.005069 6 C 0.361426 0.000277 7 H 0.000034 0.002538 8 H -0.000140 -0.004158 9 H 0.002539 0.000034 10 H -0.004156 -0.000140 11 H -0.000167 -0.008027 12 H -0.008029 -0.000167 13 H 0.600744 0.000013 14 H 0.000013 0.600734 Mulliken atomic charges: 1 1 C -0.298822 2 C -0.298838 3 C -0.123032 4 C -0.115926 5 C -0.115975 6 C -0.123000 7 H 0.149531 8 H 0.139554 9 H 0.149517 10 H 0.139564 11 H 0.122723 12 H 0.122715 13 H 0.125996 14 H 0.125994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009742 2 C -0.009753 3 C 0.002963 4 C 0.006797 5 C 0.006740 6 C 0.002996 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 508.2901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3782 Y= -0.0013 Z= 0.0000 Tot= 0.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2380 YY= -34.5680 ZZ= -38.5583 XY= -0.0013 XZ= -0.0020 YZ= -0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5501 YY= 1.2201 ZZ= -2.7702 XY= -0.0013 XZ= -0.0020 YZ= -0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8045 YYY= -0.0024 ZZZ= -0.0007 XYY= 0.2155 XXY= 0.0189 XXZ= 0.0075 XZZ= 2.6632 YZZ= -0.0109 YYZ= -0.0038 XYZ= 0.6647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9242 YYYY= -295.5145 ZZZZ= -60.7976 XXXY= -0.0146 XXXZ= -0.0406 YYYX= 0.0326 YYYZ= -4.1235 ZZZX= 0.0082 ZZZY= 1.8273 XXYY= -102.1141 XXZZ= -65.2222 YYZZ= -67.0466 XXYZ= -2.9924 YYXZ= 0.0072 ZZXY= -0.0089 N-N= 2.185551006095D+02 E-N=-9.768995430556D+02 KE= 2.310702205896D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\01-Nov-2012 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C ,-2.3515171046,0.9435042082,-0.0975511236\C,-0.8129181586,1.0022534041 ,-0.0713777709\C,-0.3020977699,2.4255081687,-0.0746229497\C,-1.0260311 237,3.4090336202,0.4847729778\C,-2.3422444395,3.1307469909,1.070371747 6\C,-2.9712410208,1.969595706,0.8241843393\H,-0.4400518187,0.499974299 7,0.8379042584\H,-0.4028213453,0.4380478705,-0.917209877\H,-2.71107571 28,1.1338475057,-1.1234864413\H,-2.6914541618,-0.0670023487,0.15820831 89\H,-0.6411465892,4.4254165799,0.5303860184\H,-2.8064558395,3.8932926 553,1.6918586586\H,-3.9618915026,1.7757188795,1.2298123924\H,0.6883428 269,2.6233296401,-0.4788655489\\Version=EM64L-G09RevC.01\State=1-A\HF= -233.4189362\RMSD=4.452e-09\RMSF=2.898e-05\Dipole=0.0060545,-0.1392082 ,-0.0522025\Quadrupole=0.4521853,0.8417275,-1.2939128,0.3625329,-1.048 8196,0.8712243\PG=C01 [X(C6H8)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 13 minutes 13.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 13:53:22 2012.