Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039535/Gau-112446.inp" -scrdir="/home/scan-user-1/run/10039535/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 112447. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 30-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.401938.cx1/rwf -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.07942 -1.20984 0. C -2.56431 -1.20984 0. C -2.01238 0.20124 0. C -2.56205 1.00578 1.16066 C -4.07717 1.00644 1.16017 C -4.62997 -0.40418 1.15888 H -0.89378 0.16725 0.06271 H -2.19177 -1.75547 0.90656 H -2.18902 -1.7597 -0.90191 H -4.45502 -2.26406 0.0635 H -2.18951 0.57093 2.12527 H -2.18602 2.05991 1.09867 H -4.45249 1.55586 2.06229 H -4.44903 1.55304 0.25385 H -5.74852 -0.36912 1.09394 H -2.281 0.70687 -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(1,10) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.1218 estimate D2E/DX2 ! ! R6 R(2,9) 1.121 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,7) 1.1209 estimate D2E/DX2 ! ! R9 R(3,16) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1218 estimate D2E/DX2 ! ! R12 R(4,12) 1.1209 estimate D2E/DX2 ! ! R13 R(5,6) 1.5151 estimate D2E/DX2 ! ! R14 R(5,13) 1.121 estimate D2E/DX2 ! ! R15 R(5,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A12 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A14 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A15 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.4111 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.5868 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.4233 estimate D2E/DX2 ! ! A20 A(5,4,12) 109.5746 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.5 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A23 A(4,5,13) 109.5589 estimate D2E/DX2 ! ! A24 A(4,5,14) 109.3871 estimate D2E/DX2 ! ! A25 A(6,5,13) 109.5649 estimate D2E/DX2 ! ! A26 A(6,5,14) 109.3914 estimate D2E/DX2 ! ! A27 A(13,5,14) 107.4801 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A29 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A30 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -55.5104 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 62.0781 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D10 D(10,1,6,15) -62.2133 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D19 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 65.7936 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -176.5742 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D24 D(7,3,4,11) -55.5468 estimate D2E/DX2 ! ! D25 D(7,3,4,12) 62.0853 estimate D2E/DX2 ! ! D26 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D27 D(16,3,4,11) -173.1864 estimate D2E/DX2 ! ! D28 D(16,3,4,12) -55.5543 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D30 D(3,4,5,13) 176.6158 estimate D2E/DX2 ! ! D31 D(3,4,5,14) -65.8064 estimate D2E/DX2 ! ! D32 D(11,4,5,6) -65.785 estimate D2E/DX2 ! ! D33 D(11,4,5,13) 55.5927 estimate D2E/DX2 ! ! D34 D(11,4,5,14) 173.1705 estimate D2E/DX2 ! ! D35 D(12,4,5,6) 176.5828 estimate D2E/DX2 ! ! D36 D(12,4,5,13) -62.0395 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 55.5383 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D39 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D40 D(13,5,6,1) -176.5268 estimate D2E/DX2 ! ! D41 D(13,5,6,15) 62.1326 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 65.8893 estimate D2E/DX2 ! ! D43 D(14,5,6,15) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.079421 -1.209840 0.000000 2 6 0 -2.564315 -1.209840 0.000000 3 6 0 -2.012384 0.201238 0.000000 4 6 0 -2.562047 1.005775 1.160661 5 6 0 -4.077172 1.006436 1.160172 6 6 0 -4.629972 -0.404185 1.158876 7 1 0 -0.893785 0.167247 0.062714 8 1 0 -2.191766 -1.755474 0.906562 9 1 0 -2.189021 -1.759699 -0.901910 10 1 0 -4.455018 -2.264060 0.063502 11 1 0 -2.189512 0.570930 2.125272 12 1 0 -2.186024 2.059912 1.098666 13 1 0 -4.452492 1.555864 2.062286 14 1 0 -4.449027 1.553037 0.253849 15 1 0 -5.748520 -0.369124 1.093938 16 1 0 -2.281002 0.706871 -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 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.120931 2.165680 3.471050 3.934326 3.470100 11 H 3.355545 2.797928 2.164446 1.121761 2.164334 12 H 3.934882 3.470079 2.166076 1.120911 2.165649 13 H 3.470061 3.932856 3.470182 2.165481 1.120958 14 H 2.799024 3.354112 2.798040 2.163908 1.121816 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.165546 4.312034 2.468141 2.514188 0.000000 11 H 2.800110 2.469011 2.626293 3.820427 4.173797 12 H 3.471063 2.515007 3.820223 4.311814 4.991656 13 H 2.165512 4.311721 4.172714 4.990262 4.311260 14 H 2.163916 3.820562 4.058018 4.173443 3.821845 15 H 1.120980 4.991950 3.821986 4.311281 2.515100 16 H 3.355745 1.808543 3.093889 2.469079 3.822258 11 12 13 14 15 11 H 0.000000 12 H 1.808590 0.000000 13 H 2.468834 2.513863 0.000000 14 H 3.093892 2.468161 1.808443 0.000000 15 H 3.822812 4.311800 2.514551 2.467617 0.000000 16 H 3.094160 2.469126 3.820716 2.626940 4.173584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710239 1.309972 -0.256002 2 6 0 -1.451400 0.059919 0.172478 3 6 0 -0.715259 -1.192778 -0.257192 4 6 0 0.710271 -1.195519 0.257006 5 6 0 1.451667 0.054177 -0.172176 6 6 0 0.715626 1.307334 0.255938 7 1 0 -1.255193 -2.096571 0.127492 8 1 0 -1.567336 0.059565 1.288239 9 1 0 -2.480072 0.062254 -0.273012 10 1 0 -1.246293 2.215452 0.130310 11 1 0 0.702494 -1.258544 1.376968 12 1 0 1.246814 -2.101306 -0.127847 13 1 0 2.480146 0.052107 0.273662 14 1 0 1.568073 0.053412 -1.287935 15 1 0 1.255180 2.210484 -0.131099 16 1 0 -0.707811 -1.255488 -1.377094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6562957 4.5580393 2.5661029 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1106431432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793141040895E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0038 ********************************************************************** 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) Virtual (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 -- -1.07015 -0.94333 -0.91694 -0.75780 -0.75301 Alpha occ. eigenvalues -- -0.64440 -0.59739 -0.54357 -0.53215 -0.48352 Alpha occ. eigenvalues -- -0.47618 -0.47253 -0.47050 -0.41486 -0.39776 Alpha occ. eigenvalues -- -0.39723 -0.33115 Alpha virt. eigenvalues -- 0.00935 0.15412 0.15611 0.16678 0.17699 Alpha virt. eigenvalues -- 0.17817 0.19131 0.21110 0.21419 0.21469 Alpha virt. eigenvalues -- 0.22022 0.22602 0.22894 0.23536 0.23599 Alpha virt. eigenvalues -- 0.23866 0.23983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.120332 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.247143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.247155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.287675 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120380 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876605 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852283 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867262 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883186 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865485 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876615 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867257 0.000000 0.000000 0.000000 14 H 0.000000 0.852296 0.000000 0.000000 15 H 0.000000 0.000000 0.883170 0.000000 16 H 0.000000 0.000000 0.000000 0.865485 Mulliken charges: 1 1 C -0.120332 2 C -0.287673 3 C -0.247143 4 C -0.247155 5 C -0.287675 6 C -0.120380 7 H 0.123395 8 H 0.147717 9 H 0.132738 10 H 0.116814 11 H 0.134515 12 H 0.123385 13 H 0.132743 14 H 0.147704 15 H 0.116830 16 H 0.134515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003518 2 C -0.007218 3 C 0.010768 4 C 0.010745 5 C -0.007228 6 C -0.003550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.4440 Z= -0.0004 Tot= 0.4440 N-N= 1.461106431432D+02 E-N=-2.506890395331D+02 KE=-2.096867283716D+01 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 -0.008844992 0.006062636 0.161017188 2 6 -0.009179927 -0.006065116 -0.024505001 3 6 0.014723053 0.006469594 -0.012121093 4 6 0.011447699 0.011392370 0.012186833 5 6 -0.009035943 -0.006329633 0.024460497 6 6 0.002608682 -0.010343020 -0.161053140 7 1 -0.006000384 0.001487499 -0.002629144 8 1 -0.003927763 0.000145402 -0.005971326 9 1 -0.000689361 0.001471787 0.006257097 10 1 -0.005967807 0.016778851 -0.023309210 11 1 -0.001274899 0.004468325 -0.004562225 12 1 -0.000790263 -0.006143874 0.002622662 13 1 0.001107174 -0.001170231 -0.006238244 14 1 -0.001295836 -0.003720454 0.005977848 15 1 0.013431168 -0.011701012 0.023331835 16 1 0.003689399 -0.002803124 0.004535424 ------------------------------------------------------------------- Cartesian Forces: Max 0.161053140 RMS 0.034288160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109407790 RMS 0.014155078 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00780 0.00788 0.01033 0.01944 0.02263 Eigenvalues --- 0.03473 0.03589 0.04531 0.04560 0.05072 Eigenvalues --- 0.05381 0.05997 0.06157 0.06940 0.08175 Eigenvalues --- 0.08179 0.08452 0.08592 0.09179 0.09189 Eigenvalues --- 0.11654 0.12213 0.12446 0.16353 0.16455 Eigenvalues --- 0.22369 0.29346 0.29406 0.29527 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31385 0.31386 Eigenvalues --- 0.31394 0.31463 0.31465 0.31467 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-6.95366999D-02 EMin= 7.80313460D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.03245867 RMS(Int)= 0.00593093 Iteration 2 RMS(Cart)= 0.00702172 RMS(Int)= 0.00227110 Iteration 3 RMS(Cart)= 0.00002116 RMS(Int)= 0.00227100 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00227100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.00684 0.00000 -0.01427 -0.01331 2.84982 R2 2.86291 -0.10941 0.00000 -0.22669 -0.22614 2.63677 R3 2.11825 -0.01510 0.00000 -0.03036 -0.03036 2.08789 R4 2.86327 0.01481 0.00000 0.03057 0.02954 2.89281 R5 2.11983 -0.00620 0.00000 -0.01249 -0.01249 2.10734 R6 2.11838 -0.00599 0.00000 -0.01204 -0.01204 2.10634 R7 2.86376 0.01200 0.00000 0.02770 0.02737 2.89113 R8 2.11814 -0.00618 0.00000 -0.01242 -0.01242 2.10572 R9 2.11967 -0.00605 0.00000 -0.01218 -0.01218 2.10749 R10 2.86317 0.01483 0.00000 0.03062 0.02958 2.89276 R11 2.11982 -0.00608 0.00000 -0.01225 -0.01225 2.10757 R12 2.11821 -0.00619 0.00000 -0.01244 -0.01244 2.10577 R13 2.86307 -0.00680 0.00000 -0.01420 -0.01324 2.84983 R14 2.11830 -0.00596 0.00000 -0.01199 -0.01199 2.10631 R15 2.11992 -0.00621 0.00000 -0.01252 -0.01252 2.10740 R16 2.11834 -0.01512 0.00000 -0.03040 -0.03040 2.08794 A1 1.94271 0.02233 0.00000 0.08218 0.07769 2.02041 A2 1.91248 0.00439 0.00000 0.05641 0.04800 1.96048 A3 1.91244 0.00311 0.00000 0.05846 0.04975 1.96219 A4 1.94364 0.00194 0.00000 0.01353 0.01072 1.95437 A5 1.90933 -0.00566 0.00000 -0.02610 -0.02442 1.88492 A6 1.91217 0.00305 0.00000 0.01283 0.01261 1.92478 A7 1.90923 0.00093 0.00000 -0.00161 -0.00105 1.90818 A8 1.91225 0.00079 0.00000 0.00856 0.00927 1.92152 A9 1.87595 -0.00118 0.00000 -0.00806 -0.00835 1.86760 A10 1.94153 -0.01364 0.00000 -0.02150 -0.02257 1.91896 A11 1.91271 0.00222 0.00000 0.00044 0.00233 1.91503 A12 1.90983 0.00636 0.00000 0.01407 0.01289 1.92272 A13 1.91264 0.00709 0.00000 0.01520 0.01463 1.92727 A14 1.90967 0.00183 0.00000 0.00100 0.00227 1.91194 A15 1.87630 -0.00349 0.00000 -0.00874 -0.00895 1.86735 A16 1.94195 -0.01368 0.00000 -0.02165 -0.02271 1.91924 A17 1.90958 0.00183 0.00000 0.00101 0.00228 1.91186 A18 1.91265 0.00710 0.00000 0.01522 0.01465 1.92730 A19 1.90980 0.00637 0.00000 0.01408 0.01291 1.92270 A20 1.91244 0.00225 0.00000 0.00055 0.00244 1.91488 A21 1.87623 -0.00350 0.00000 -0.00874 -0.00896 1.86727 A22 1.94385 0.00192 0.00000 0.01345 0.01066 1.95451 A23 1.91216 0.00079 0.00000 0.00857 0.00928 1.92144 A24 1.90917 0.00095 0.00000 -0.00156 -0.00100 1.90817 A25 1.91227 0.00306 0.00000 0.01283 0.01260 1.92487 A26 1.90924 -0.00566 0.00000 -0.02609 -0.02441 1.88483 A27 1.87588 -0.00118 0.00000 -0.00806 -0.00835 1.86754 A28 1.94248 0.02235 0.00000 0.08228 0.07779 2.02027 A29 1.91233 0.00310 0.00000 0.05846 0.04974 1.96207 A30 1.91241 0.00440 0.00000 0.05646 0.04804 1.96044 D1 -0.96330 0.01379 0.00000 0.10895 0.11060 -0.85270 D2 1.14929 0.01243 0.00000 0.09822 0.09985 1.24914 D3 -3.08159 0.00947 0.00000 0.08068 0.08275 -2.99884 D4 -3.08143 -0.00769 0.00000 -0.05630 -0.05769 -3.13912 D5 -0.96884 -0.00905 0.00000 -0.06702 -0.06844 -1.03728 D6 1.08347 -0.01201 0.00000 -0.08457 -0.08554 0.99793 D7 0.96137 -0.02103 0.00000 -0.14674 -0.15026 0.81111 D8 3.07920 0.00120 0.00000 0.01733 0.01721 3.09642 D9 3.07952 0.00120 0.00000 0.01732 0.01719 3.09672 D10 -1.08583 0.02343 0.00000 0.18138 0.18467 -0.90116 D11 0.96442 -0.00698 0.00000 -0.03610 -0.03485 0.92957 D12 3.08217 -0.00550 0.00000 -0.03076 -0.02967 3.05250 D13 -1.14768 -0.00470 0.00000 -0.03284 -0.03156 -1.17924 D14 -1.14823 -0.00177 0.00000 -0.01105 -0.01044 -1.15868 D15 0.96952 -0.00029 0.00000 -0.00571 -0.00527 0.96425 D16 3.02285 0.00051 0.00000 -0.00779 -0.00715 3.01570 D17 3.08266 -0.00134 0.00000 -0.00534 -0.00510 3.07756 D18 -1.08277 0.00014 0.00000 0.00001 0.00007 -1.08270 D19 0.97056 0.00094 0.00000 -0.00207 -0.00182 0.96875 D20 -0.96406 -0.00295 0.00000 -0.02068 -0.01793 -0.98199 D21 1.14832 -0.00259 0.00000 -0.01635 -0.01491 1.13341 D22 -3.08180 -0.00160 0.00000 -0.01746 -0.01581 -3.09761 D23 -3.08185 -0.00159 0.00000 -0.01739 -0.01575 -3.09760 D24 -0.96948 -0.00123 0.00000 -0.01306 -0.01273 -0.98220 D25 1.08359 -0.00024 0.00000 -0.01417 -0.01363 1.06997 D26 1.14814 -0.00257 0.00000 -0.01628 -0.01484 1.13330 D27 -3.02267 -0.00221 0.00000 -0.01194 -0.01181 -3.03449 D28 -0.96960 -0.00123 0.00000 -0.01305 -0.01272 -0.98232 D29 0.96409 -0.00700 0.00000 -0.03615 -0.03489 0.92920 D30 3.08253 -0.00136 0.00000 -0.00542 -0.00519 3.07734 D31 -1.14854 -0.00178 0.00000 -0.01110 -0.01049 -1.15902 D32 -1.14816 -0.00470 0.00000 -0.03282 -0.03153 -1.17970 D33 0.97028 0.00093 0.00000 -0.00209 -0.00183 0.96845 D34 3.02240 0.00052 0.00000 -0.00777 -0.00713 3.01527 D35 3.08195 -0.00551 0.00000 -0.03080 -0.02971 3.05224 D36 -1.08279 0.00013 0.00000 -0.00007 -0.00001 -1.08280 D37 0.96933 -0.00029 0.00000 -0.00575 -0.00531 0.96402 D38 -0.96260 0.01377 0.00000 0.10885 0.11051 -0.85209 D39 -3.08039 -0.00771 0.00000 -0.05639 -0.05778 -3.13817 D40 -3.08097 0.00946 0.00000 0.08061 0.08268 -2.99829 D41 1.08442 -0.01202 0.00000 -0.08463 -0.08561 0.99881 D42 1.14999 0.01241 0.00000 0.09815 0.09978 1.24976 D43 -0.96781 -0.00906 0.00000 -0.06709 -0.06851 -1.03632 Item Value Threshold Converged? Maximum Force 0.109408 0.000450 NO RMS Force 0.014155 0.000300 NO Maximum Displacement 0.167466 0.001800 NO RMS Displacement 0.036109 0.001200 NO Predicted change in Energy=-4.165054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074039 -1.215739 0.088567 2 6 0 -2.568097 -1.208519 0.008956 3 6 0 -2.002403 0.213758 -0.013243 4 6 0 -2.546714 1.010579 1.173963 5 6 0 -4.077303 1.002495 1.151185 6 6 0 -4.633348 -0.396978 1.070257 7 1 0 -0.889266 0.176305 0.021139 8 1 0 -2.173303 -1.748932 0.900957 9 1 0 -2.226041 -1.770789 -0.890622 10 1 0 -4.488454 -2.239766 0.107457 11 1 0 -2.174042 0.563777 2.125453 12 1 0 -2.175814 2.060829 1.140277 13 1 0 -4.476375 1.525469 2.050962 14 1 0 -4.436202 1.567872 0.259450 15 1 0 -5.737988 -0.409179 1.049984 16 1 0 -2.282090 0.723913 -0.964699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508062 0.000000 3 C 2.519029 1.530809 0.000000 4 C 2.909863 2.506411 1.529921 0.000000 5 C 2.459620 2.910494 2.506633 1.530781 0.000000 6 C 1.395318 2.459720 2.910128 2.519130 1.508065 7 H 3.476365 2.176318 1.114297 2.184525 3.481835 8 H 2.134730 1.115157 2.171894 2.798012 3.355321 9 H 2.163790 1.114626 2.181338 3.478700 3.909891 10 H 1.104865 2.181958 3.494968 3.933514 3.430840 11 H 3.305386 2.788525 2.173935 1.115280 2.182677 12 H 3.930045 3.481726 2.184571 1.114328 2.176201 13 H 3.395157 3.909732 3.478802 2.181245 1.114612 14 H 2.812268 3.355728 2.798457 2.171883 1.115191 15 H 2.084128 3.430873 3.933586 3.495041 2.181957 16 H 2.843009 2.182681 1.115235 2.173955 2.788793 6 7 8 9 10 6 C 0.000000 7 H 3.930325 0.000000 8 H 2.812164 2.475756 0.000000 9 H 3.395222 2.531689 1.792489 0.000000 10 H 2.084189 4.335782 2.496093 2.516866 0.000000 11 H 2.843357 2.495780 2.616871 3.814395 4.157964 12 H 3.476377 2.541477 3.817271 4.336862 4.991006 13 H 2.163846 4.336792 4.165135 4.958048 4.237257 14 H 2.134692 3.817591 4.066132 4.165829 3.811028 15 H 1.104892 4.991133 3.811053 4.237181 2.408473 16 H 3.305429 1.792124 3.099591 2.496430 3.847201 11 12 13 14 15 11 H 0.000000 12 H 1.792133 0.000000 13 H 2.496225 2.531509 0.000000 14 H 3.099603 2.475523 1.792464 0.000000 15 H 3.847725 4.335686 2.517238 2.495660 0.000000 16 H 3.096184 2.495910 3.814655 2.617443 4.157652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667577 1.313073 -0.184961 2 6 0 -1.446361 0.068079 0.158168 3 6 0 -0.716216 -1.203650 -0.281114 4 6 0 0.706714 -1.209143 0.280934 5 6 0 1.446898 0.056891 -0.157900 6 6 0 0.677816 1.307991 0.184912 7 1 0 -1.276895 -2.099883 0.071111 8 1 0 -1.592457 0.046737 1.263508 9 1 0 -2.459947 0.106739 -0.303935 10 1 0 -1.188327 2.234567 0.131889 11 1 0 0.667901 -1.265413 1.394117 12 1 0 1.260562 -2.109594 -0.071439 13 1 0 2.460581 0.087475 0.304562 14 1 0 1.593286 0.034510 -1.263214 15 1 0 1.205566 2.225312 -0.132561 16 1 0 -0.677913 -1.259895 -1.394272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6673995 4.6342697 2.5785254 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5693540082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000007 0.003625 0.000938 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.366482514071E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007062425 -0.013611379 0.097834805 2 6 -0.002000744 -0.000419389 -0.020451313 3 6 0.006192045 0.001934902 -0.003814826 4 6 0.004090326 0.005090098 0.003853819 5 6 -0.001151120 -0.001716818 0.020426508 6 6 -0.009982646 0.011611194 -0.097858720 7 1 -0.004403748 0.001169988 -0.000934441 8 1 -0.000783351 -0.000651733 -0.002842761 9 1 -0.000129648 0.001835409 0.003479632 10 1 -0.003872287 0.006409755 -0.022324253 11 1 -0.001821999 0.002873821 -0.003047277 12 1 -0.000511230 -0.004538962 0.000927380 13 1 0.001653919 -0.000791380 -0.003471503 14 1 -0.000887631 -0.000499825 0.002849530 15 1 0.004537273 -0.005959461 0.022340139 16 1 0.002008417 -0.002736222 0.003033282 ------------------------------------------------------------------- Cartesian Forces: Max 0.097858720 RMS 0.021320688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038069424 RMS 0.006641900 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.27D-02 DEPred=-4.17D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D-01 1.4613D+00 Trust test= 1.02D+00 RLast= 4.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.00787 0.00897 0.01538 0.01819 Eigenvalues --- 0.02956 0.03408 0.04381 0.04520 0.05073 Eigenvalues --- 0.05418 0.05980 0.06169 0.07160 0.07992 Eigenvalues --- 0.07995 0.08808 0.09277 0.09320 0.09426 Eigenvalues --- 0.12108 0.12656 0.12736 0.16741 0.16745 Eigenvalues --- 0.22263 0.29369 0.29405 0.29874 0.30473 Eigenvalues --- 0.30841 0.30885 0.31373 0.31383 0.31390 Eigenvalues --- 0.31418 0.31432 0.31464 0.31467 0.31469 Eigenvalues --- 0.31474 0.33403 RFO step: Lambda=-1.33731059D-02 EMin= 7.52113998D-03 Quartic linear search produced a step of 0.75289. Iteration 1 RMS(Cart)= 0.04245199 RMS(Int)= 0.01427083 Iteration 2 RMS(Cart)= 0.00899053 RMS(Int)= 0.00836625 Iteration 3 RMS(Cart)= 0.00019525 RMS(Int)= 0.00836399 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00836399 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00836399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84982 -0.00128 -0.01002 0.01117 0.00439 2.85421 R2 2.63677 -0.03807 -0.17026 0.07122 -0.09547 2.54130 R3 2.08789 -0.00487 -0.02286 0.01117 -0.01168 2.07621 R4 2.89281 0.00498 0.02224 -0.01129 0.00701 2.89982 R5 2.10734 -0.00224 -0.00941 0.00340 -0.00600 2.10134 R6 2.10634 -0.00377 -0.00906 -0.00494 -0.01400 2.09234 R7 2.89113 0.00495 0.02061 -0.00611 0.01287 2.90400 R8 2.10572 -0.00447 -0.00935 -0.00800 -0.01735 2.08836 R9 2.10749 -0.00434 -0.00917 -0.00770 -0.01687 2.09062 R10 2.89276 0.00499 0.02227 -0.01130 0.00704 2.89980 R11 2.10757 -0.00436 -0.00922 -0.00771 -0.01693 2.09064 R12 2.10577 -0.00448 -0.00937 -0.00803 -0.01739 2.08838 R13 2.84983 -0.00128 -0.00997 0.01110 0.00437 2.85420 R14 2.10631 -0.00377 -0.00903 -0.00495 -0.01398 2.09233 R15 2.10740 -0.00225 -0.00943 0.00338 -0.00605 2.10136 R16 2.08794 -0.00488 -0.02289 0.01117 -0.01172 2.07622 A1 2.02041 0.01047 0.05849 0.04240 0.08030 2.10071 A2 1.96048 -0.00002 0.03614 0.02370 0.02336 1.98384 A3 1.96219 0.00655 0.03746 0.11590 0.12394 2.08613 A4 1.95437 -0.00076 0.00807 -0.00535 -0.00114 1.95323 A5 1.88492 -0.00210 -0.01838 0.00763 -0.00730 1.87762 A6 1.92478 0.00273 0.00949 0.01006 0.01827 1.94305 A7 1.90818 0.00049 -0.00079 -0.00464 -0.00577 1.90241 A8 1.92152 0.00048 0.00698 -0.00727 0.00183 1.92335 A9 1.86760 -0.00090 -0.00629 -0.00005 -0.00676 1.86084 A10 1.91896 -0.00373 -0.01699 0.01850 -0.00287 1.91609 A11 1.91503 -0.00014 0.00175 -0.01336 -0.00659 1.90844 A12 1.92272 0.00240 0.00971 0.00030 0.00768 1.93041 A13 1.92727 0.00277 0.01101 -0.00416 0.00571 1.93298 A14 1.91194 -0.00001 0.00171 -0.00318 0.00230 1.91423 A15 1.86735 -0.00118 -0.00674 0.00131 -0.00618 1.86117 A16 1.91924 -0.00375 -0.01710 0.01846 -0.00302 1.91622 A17 1.91186 0.00000 0.00172 -0.00316 0.00234 1.91420 A18 1.92730 0.00278 0.01103 -0.00418 0.00571 1.93301 A19 1.92270 0.00241 0.00972 0.00030 0.00770 1.93040 A20 1.91488 -0.00013 0.00184 -0.01335 -0.00650 1.90838 A21 1.86727 -0.00118 -0.00674 0.00133 -0.00616 1.86111 A22 1.95451 -0.00077 0.00803 -0.00535 -0.00118 1.95334 A23 1.92144 0.00048 0.00698 -0.00725 0.00186 1.92330 A24 1.90817 0.00050 -0.00075 -0.00464 -0.00574 1.90242 A25 1.92487 0.00273 0.00949 0.01002 0.01821 1.94308 A26 1.88483 -0.00210 -0.01838 0.00764 -0.00729 1.87754 A27 1.86754 -0.00090 -0.00628 -0.00003 -0.00673 1.86081 A28 2.02027 0.01049 0.05857 0.04243 0.08040 2.10067 A29 1.96207 0.00655 0.03745 0.11598 0.12399 2.08606 A30 1.96044 -0.00002 0.03617 0.02369 0.02336 1.98380 D1 -0.85270 0.01195 0.08327 0.13007 0.21457 -0.63813 D2 1.24914 0.01070 0.07518 0.12606 0.20199 1.45113 D3 -2.99884 0.00990 0.06230 0.13592 0.19962 -2.79922 D4 -3.13912 -0.00775 -0.04343 -0.10482 -0.14635 2.99772 D5 -1.03728 -0.00900 -0.05153 -0.10882 -0.15893 -1.19621 D6 0.99793 -0.00980 -0.06440 -0.09896 -0.16130 0.83663 D7 0.81111 -0.01571 -0.11313 -0.16708 -0.29406 0.51705 D8 3.09642 0.00090 0.01296 0.02425 0.03909 3.13550 D9 3.09672 0.00089 0.01294 0.02429 0.03910 3.13582 D10 -0.90116 0.01750 0.13903 0.21563 0.37225 -0.52891 D11 0.92957 -0.00416 -0.02623 -0.01921 -0.04191 0.88766 D12 3.05250 -0.00320 -0.02234 -0.02111 -0.04090 3.01160 D13 -1.17924 -0.00329 -0.02376 -0.02736 -0.04786 -1.22710 D14 -1.15868 -0.00137 -0.00786 -0.02229 -0.02831 -1.18699 D15 0.96425 -0.00041 -0.00397 -0.02419 -0.02730 0.93695 D16 3.01570 -0.00050 -0.00539 -0.03044 -0.03426 2.98144 D17 3.07756 -0.00084 -0.00384 -0.01525 -0.01779 3.05977 D18 -1.08270 0.00011 0.00005 -0.01714 -0.01678 -1.09948 D19 0.96875 0.00003 -0.00137 -0.02340 -0.02374 0.94501 D20 -0.98199 -0.00246 -0.01350 -0.05026 -0.05718 -1.03918 D21 1.13341 -0.00186 -0.01122 -0.04019 -0.04807 1.08534 D22 -3.09761 -0.00165 -0.01190 -0.04296 -0.05078 3.13480 D23 -3.09760 -0.00164 -0.01186 -0.04299 -0.05077 3.13482 D24 -0.98220 -0.00104 -0.00958 -0.03292 -0.04165 -1.02385 D25 1.06997 -0.00083 -0.01026 -0.03569 -0.04436 1.02560 D26 1.13330 -0.00185 -0.01117 -0.04019 -0.04801 1.08528 D27 -3.03449 -0.00125 -0.00889 -0.03011 -0.03889 -3.07338 D28 -0.98232 -0.00104 -0.00957 -0.03289 -0.04161 -1.02393 D29 0.92920 -0.00416 -0.02627 -0.01919 -0.04191 0.88729 D30 3.07734 -0.00085 -0.00391 -0.01527 -0.01787 3.05947 D31 -1.15902 -0.00137 -0.00789 -0.02228 -0.02833 -1.18735 D32 -1.17970 -0.00329 -0.02374 -0.02735 -0.04782 -1.22752 D33 0.96845 0.00002 -0.00138 -0.02343 -0.02378 0.94467 D34 3.01527 -0.00050 -0.00537 -0.03044 -0.03424 2.98103 D35 3.05224 -0.00321 -0.02237 -0.02113 -0.04094 3.01130 D36 -1.08280 0.00011 -0.00001 -0.01721 -0.01690 -1.09970 D37 0.96402 -0.00042 -0.00400 -0.02421 -0.02736 0.93666 D38 -0.85209 0.01193 0.08320 0.12999 0.21443 -0.63766 D39 -3.13817 -0.00777 -0.04350 -0.10492 -0.14653 2.99848 D40 -2.99829 0.00989 0.06225 0.13585 0.19951 -2.79878 D41 0.99881 -0.00981 -0.06445 -0.09906 -0.16145 0.83736 D42 1.24976 0.01069 0.07512 0.12599 0.20187 1.45164 D43 -1.03632 -0.00901 -0.05158 -0.10893 -0.15908 -1.19540 Item Value Threshold Converged? Maximum Force 0.038069 0.000450 NO RMS Force 0.006642 0.000300 NO Maximum Displacement 0.191962 0.001800 NO RMS Displacement 0.043632 0.001200 NO Predicted change in Energy=-3.445665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048461 -1.261823 0.190100 2 6 0 -2.548083 -1.225242 0.020443 3 6 0 -2.011254 0.211737 -0.020246 4 6 0 -2.551793 1.003136 1.181024 5 6 0 -4.085553 1.027261 1.139651 6 6 0 -4.666769 -0.356287 0.968675 7 1 0 -0.906398 0.190217 -0.009815 8 1 0 -2.098887 -1.755068 0.888780 9 1 0 -2.231678 -1.777371 -0.885631 10 1 0 -4.480403 -2.265991 0.079755 11 1 0 -2.194897 0.542638 2.121507 12 1 0 -2.169023 2.039809 1.171243 13 1 0 -4.484655 1.522592 2.045901 14 1 0 -4.414730 1.639373 0.271617 15 1 0 -5.759443 -0.392140 1.077754 16 1 0 -2.309449 0.712252 -0.960714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510383 0.000000 3 C 2.523061 1.534520 0.000000 4 C 2.889980 2.512495 1.536732 0.000000 5 C 2.478493 2.947916 2.512599 1.534507 0.000000 6 C 1.344797 2.478519 2.890047 2.523141 1.510380 7 H 3.467123 2.167849 1.105115 2.187752 3.482662 8 H 2.128915 1.111980 2.168486 2.810377 3.427991 9 H 2.173405 1.107217 2.180373 3.479189 3.924866 10 H 1.098682 2.195572 3.499405 3.952154 3.482067 11 H 3.228329 2.768503 2.174931 1.106319 2.184829 12 H 3.923736 3.482612 2.187781 1.105124 2.167795 13 H 3.374496 3.924714 3.479226 2.180321 1.107215 14 H 2.925361 3.428335 2.810698 2.168490 1.111990 15 H 2.114648 3.482068 3.952112 3.499496 2.195549 16 H 2.871500 2.184835 1.106307 2.174945 2.768629 6 7 8 9 10 6 C 0.000000 7 H 3.923837 0.000000 8 H 2.925233 2.452271 0.000000 9 H 3.374551 2.528798 1.779513 0.000000 10 H 2.114682 4.337567 2.566551 2.495493 0.000000 11 H 2.871800 2.515346 2.609269 3.798246 4.157004 12 H 3.467137 2.531820 3.806021 4.336533 5.007368 13 H 2.173422 4.336486 4.215906 4.955758 4.268384 14 H 2.128866 3.806265 4.155267 4.216524 3.910625 15 H 1.098690 5.007393 3.910620 4.268357 2.478560 16 H 3.228200 1.773494 3.090733 2.491969 3.829563 11 12 13 14 15 11 H 0.000000 12 H 1.773469 0.000000 13 H 2.491790 2.528772 0.000000 14 H 3.090724 2.452116 1.779497 0.000000 15 H 3.830041 4.337537 2.495714 2.566155 0.000000 16 H 3.089009 2.515426 3.798408 2.609675 4.156620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666079 1.314226 -0.088025 2 6 0 -1.467026 0.054623 0.142497 3 6 0 -0.704828 -1.198998 -0.307215 4 6 0 0.703795 -1.199604 0.307052 5 6 0 1.467103 0.053465 -0.142271 6 6 0 0.667149 1.313743 0.087993 7 1 0 -1.266758 -2.099308 0.000930 8 1 0 -1.672116 -0.018112 1.232978 9 1 0 -2.451258 0.105224 -0.362137 10 1 0 -1.235218 2.237258 0.088596 11 1 0 0.629063 -1.235252 1.410268 12 1 0 1.265061 -2.100284 -0.001263 13 1 0 2.451204 0.103187 0.362700 14 1 0 1.672538 -0.019318 -1.232693 15 1 0 1.236962 2.236272 -0.089130 16 1 0 -0.630157 -1.234394 -1.410431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6652324 4.6207328 2.5636193 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5825735022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000009 0.005799 -0.001740 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644439070606E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0003 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 0.012997750 -0.019210347 0.040220904 2 6 -0.005204567 0.001852560 -0.008815933 3 6 0.002093664 0.000466486 0.001463854 4 6 0.001210103 0.001791362 -0.001449157 5 6 -0.000187082 -0.005522514 0.008807350 6 6 -0.013101375 0.019136094 -0.040237109 7 1 0.000061682 0.001488594 -0.000002758 8 1 -0.000019414 -0.001433866 -0.001116397 9 1 -0.001025613 0.000548450 0.000618922 10 1 -0.001605920 0.006415783 -0.010979437 11 1 -0.000925086 0.000492511 0.000202905 12 1 0.001411057 -0.000488251 -0.000000934 13 1 0.000132558 -0.001156479 -0.000616868 14 1 -0.001338414 0.000503793 0.001116703 15 1 0.005377569 -0.003845549 0.010994269 16 1 0.000123089 -0.001038626 -0.000206313 ------------------------------------------------------------------- Cartesian Forces: Max 0.040237109 RMS 0.010091335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010366741 RMS 0.002549114 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.02D-02 DEPred=-3.45D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 8.4853D-01 2.5517D+00 Trust test= 8.77D-01 RLast= 8.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.00703 0.00834 0.00907 0.01906 Eigenvalues --- 0.03094 0.03237 0.04284 0.04514 0.05051 Eigenvalues --- 0.05429 0.05988 0.06180 0.07264 0.07980 Eigenvalues --- 0.07983 0.09029 0.09338 0.09352 0.10965 Eigenvalues --- 0.12118 0.13063 0.14591 0.17333 0.17416 Eigenvalues --- 0.22095 0.28868 0.29337 0.29775 0.30314 Eigenvalues --- 0.30841 0.30875 0.31377 0.31384 0.31390 Eigenvalues --- 0.31420 0.31464 0.31467 0.31468 0.31474 Eigenvalues --- 0.31695 0.33056 RFO step: Lambda=-6.51579424D-03 EMin= 6.83953219D-03 Quartic linear search produced a step of 0.93273. Iteration 1 RMS(Cart)= 0.04435124 RMS(Int)= 0.03383209 Iteration 2 RMS(Cart)= 0.01488621 RMS(Int)= 0.01390101 Iteration 3 RMS(Cart)= 0.00092258 RMS(Int)= 0.01388277 Iteration 4 RMS(Cart)= 0.00000966 RMS(Int)= 0.01388277 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01388277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85421 -0.00403 0.00409 -0.02251 -0.01418 2.84003 R2 2.54130 -0.00294 -0.08905 0.11378 0.03162 2.57292 R3 2.07621 -0.00413 -0.01090 -0.00845 -0.01935 2.05686 R4 2.89982 0.00278 0.00654 0.00217 0.00286 2.90269 R5 2.10134 -0.00020 -0.00560 0.00648 0.00088 2.10222 R6 2.09234 -0.00107 -0.01306 0.00732 -0.00574 2.08659 R7 2.90400 0.00098 0.01200 -0.01298 -0.00368 2.90032 R8 2.08836 0.00003 -0.01619 0.01666 0.00047 2.08884 R9 2.09062 -0.00033 -0.01574 0.01406 -0.00168 2.08894 R10 2.89980 0.00279 0.00657 0.00216 0.00289 2.90269 R11 2.09064 -0.00033 -0.01579 0.01410 -0.00169 2.08895 R12 2.08838 0.00003 -0.01622 0.01668 0.00046 2.08884 R13 2.85420 -0.00402 0.00408 -0.02249 -0.01417 2.84004 R14 2.09233 -0.00107 -0.01304 0.00731 -0.00573 2.08660 R15 2.10136 -0.00020 -0.00564 0.00651 0.00087 2.10223 R16 2.07622 -0.00413 -0.01093 -0.00843 -0.01936 2.05687 A1 2.10071 0.00247 0.07490 -0.00143 0.03655 2.13726 A2 1.98384 -0.00024 0.02179 0.04376 0.00867 1.99250 A3 2.08613 0.00204 0.11560 0.00373 0.06476 2.15089 A4 1.95323 0.00019 -0.00106 0.00873 0.00639 1.95962 A5 1.87762 -0.00087 -0.00681 0.00632 0.00240 1.88002 A6 1.94305 0.00002 0.01704 -0.02835 -0.01360 1.92945 A7 1.90241 0.00028 -0.00538 0.01619 0.00852 1.91093 A8 1.92335 0.00072 0.00171 -0.00218 0.00235 1.92570 A9 1.86084 -0.00040 -0.00630 0.00012 -0.00635 1.85449 A10 1.91609 -0.00089 -0.00268 0.01292 0.00284 1.91893 A11 1.90844 0.00074 -0.00615 0.01689 0.01663 1.92508 A12 1.93041 0.00007 0.00717 -0.01727 -0.01153 1.91887 A13 1.93298 0.00028 0.00533 -0.01045 -0.00576 1.92721 A14 1.91423 0.00018 0.00214 -0.00413 0.00297 1.91720 A15 1.86117 -0.00034 -0.00576 0.00144 -0.00548 1.85569 A16 1.91622 -0.00090 -0.00282 0.01296 0.00274 1.91896 A17 1.91420 0.00018 0.00218 -0.00415 0.00300 1.91720 A18 1.93301 0.00028 0.00532 -0.01047 -0.00579 1.92721 A19 1.93040 0.00007 0.00718 -0.01728 -0.01152 1.91888 A20 1.90838 0.00074 -0.00606 0.01686 0.01669 1.92507 A21 1.86111 -0.00034 -0.00575 0.00147 -0.00544 1.85567 A22 1.95334 0.00018 -0.00110 0.00870 0.00635 1.95969 A23 1.92330 0.00073 0.00173 -0.00217 0.00238 1.92568 A24 1.90242 0.00028 -0.00536 0.01615 0.00849 1.91092 A25 1.94308 0.00002 0.01699 -0.02833 -0.01365 1.92943 A26 1.87754 -0.00087 -0.00680 0.00635 0.00245 1.88000 A27 1.86081 -0.00040 -0.00628 0.00013 -0.00631 1.85449 A28 2.10067 0.00247 0.07499 -0.00143 0.03661 2.13729 A29 2.08606 0.00204 0.11565 0.00380 0.06483 2.15089 A30 1.98380 -0.00024 0.02178 0.04382 0.00867 1.99247 D1 -0.63813 0.00593 0.20013 0.05266 0.25037 -0.38776 D2 1.45113 0.00581 0.18840 0.08184 0.26634 1.71747 D3 -2.79922 0.00483 0.18619 0.07019 0.25275 -2.54647 D4 2.99772 -0.00330 -0.13651 -0.04276 -0.16964 2.82808 D5 -1.19621 -0.00341 -0.14824 -0.01358 -0.15367 -1.34988 D6 0.83663 -0.00439 -0.15045 -0.02523 -0.16726 0.66937 D7 0.51705 -0.00791 -0.27428 -0.06654 -0.35587 0.16118 D8 3.13550 0.00123 0.03646 0.04556 0.08619 -3.06149 D9 3.13582 0.00123 0.03647 0.04535 0.08596 -3.06141 D10 -0.52891 0.01037 0.34721 0.15744 0.52801 -0.00090 D11 0.88766 -0.00139 -0.03909 -0.01390 -0.04918 0.83848 D12 3.01160 -0.00114 -0.03815 -0.00784 -0.04372 2.96788 D13 -1.22710 -0.00107 -0.04464 -0.00604 -0.04729 -1.27438 D14 -1.18699 -0.00060 -0.02641 -0.03762 -0.06182 -1.24880 D15 0.93695 -0.00035 -0.02547 -0.03156 -0.05635 0.88059 D16 2.98144 -0.00028 -0.03196 -0.02976 -0.05992 2.92152 D17 3.05977 -0.00070 -0.01659 -0.04600 -0.06048 2.99929 D18 -1.09948 -0.00044 -0.01565 -0.03993 -0.05502 -1.15450 D19 0.94501 -0.00037 -0.02214 -0.03814 -0.05859 0.88642 D20 -1.03918 -0.00004 -0.05334 0.00216 -0.04478 -1.08396 D21 1.08534 -0.00042 -0.04483 -0.01364 -0.05541 1.02994 D22 3.13480 -0.00056 -0.04736 -0.02065 -0.06370 3.07110 D23 3.13482 -0.00055 -0.04735 -0.02067 -0.06372 3.07110 D24 -1.02385 -0.00093 -0.03885 -0.03647 -0.07434 -1.09819 D25 1.02560 -0.00107 -0.04138 -0.04348 -0.08264 0.94297 D26 1.08528 -0.00041 -0.04478 -0.01365 -0.05537 1.02992 D27 -3.07338 -0.00079 -0.03628 -0.02945 -0.06600 -3.13938 D28 -1.02393 -0.00093 -0.03881 -0.03645 -0.07429 -1.09822 D29 0.88729 -0.00139 -0.03909 -0.01389 -0.04915 0.83814 D30 3.05947 -0.00070 -0.01667 -0.04598 -0.06052 2.99895 D31 -1.18735 -0.00060 -0.02642 -0.03761 -0.06181 -1.24916 D32 -1.22752 -0.00107 -0.04461 -0.00603 -0.04723 -1.27475 D33 0.94467 -0.00037 -0.02218 -0.03811 -0.05860 0.88606 D34 2.98103 -0.00028 -0.03194 -0.02975 -0.05989 2.92114 D35 3.01130 -0.00114 -0.03819 -0.00784 -0.04375 2.96755 D36 -1.09970 -0.00045 -0.01577 -0.03992 -0.05512 -1.15483 D37 0.93666 -0.00035 -0.02552 -0.03156 -0.05641 0.88025 D38 -0.63766 0.00592 0.20000 0.05266 0.25025 -0.38741 D39 2.99848 -0.00330 -0.13667 -0.04296 -0.16999 2.82850 D40 -2.79878 0.00483 0.18609 0.07020 0.25266 -2.54612 D41 0.83736 -0.00440 -0.15059 -0.02542 -0.16758 0.66978 D42 1.45164 0.00581 0.18829 0.08180 0.26620 1.71784 D43 -1.19540 -0.00341 -0.14838 -0.01381 -0.15404 -1.34945 Item Value Threshold Converged? Maximum Force 0.010367 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.190379 0.001800 NO RMS Displacement 0.049533 0.001200 NO Predicted change in Energy=-1.141780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008474 -1.317264 0.290782 2 6 0 -2.528142 -1.243992 0.042009 3 6 0 -2.018556 0.203848 -0.017036 4 6 0 -2.561790 0.999252 1.177864 5 6 0 -4.095727 1.052714 1.118015 6 6 0 -4.703688 -0.298765 0.867931 7 1 0 -0.913341 0.221489 -0.021705 8 1 0 -2.018470 -1.783312 0.870809 9 1 0 -2.263877 -1.781897 -0.885369 10 1 0 -4.455807 -2.276734 0.037768 11 1 0 -2.237588 0.525621 2.122602 12 1 0 -2.142369 2.021942 1.183160 13 1 0 -4.500730 1.494260 2.045500 14 1 0 -4.411608 1.724562 0.289529 15 1 0 -5.760456 -0.365407 1.119951 16 1 0 -2.340855 0.678776 -0.961769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502877 0.000000 3 C 2.523550 1.536035 0.000000 4 C 2.871594 2.514646 1.534782 0.000000 5 C 2.511717 2.981606 2.514669 1.536035 0.000000 6 C 1.361529 2.511692 2.871536 2.523615 1.502882 7 H 3.470627 2.181576 1.105365 2.182032 3.481017 8 H 2.124558 1.112448 2.176481 2.851691 3.524082 9 H 2.154724 1.104178 2.181139 3.475698 3.924825 10 H 1.088442 2.186885 3.478000 3.952114 3.518781 11 H 3.144492 2.746784 2.174757 1.105425 2.177086 12 H 3.927974 3.481002 2.182033 1.105367 2.181572 13 H 3.350525 3.924679 3.475688 2.181127 1.104182 14 H 3.068423 3.524347 2.851886 2.176474 1.112452 15 H 2.159397 3.518767 3.952039 3.478091 2.186869 16 H 2.886869 2.177081 1.105420 2.174752 2.746800 6 7 8 9 10 6 C 0.000000 7 H 3.927956 0.000000 8 H 3.068269 2.457054 0.000000 9 H 3.350585 2.565817 1.773242 0.000000 10 H 2.159392 4.335172 2.622601 2.429322 0.000000 11 H 2.887120 2.538539 2.635559 3.791204 4.137659 12 H 3.470649 2.490751 3.820062 4.331602 5.014233 13 H 2.154716 4.331586 4.275978 4.932212 4.272400 14 H 2.124549 3.820204 4.286043 4.276493 4.009451 15 H 1.088446 5.014215 4.009362 4.272449 2.554681 16 H 3.144259 1.769357 3.086122 2.463062 3.769236 11 12 13 14 15 11 H 0.000000 12 H 1.769349 0.000000 13 H 2.462929 2.565920 0.000000 14 H 3.086094 2.456920 1.773250 0.000000 15 H 3.769595 4.335203 2.429386 2.622396 0.000000 16 H 3.089897 2.538545 3.791272 2.635798 4.137336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680812 1.311471 0.012215 2 6 0 -1.485222 0.047371 0.128897 3 6 0 -0.695277 -1.189463 -0.324571 4 6 0 0.695522 -1.189382 0.324456 5 6 0 1.485233 0.047704 -0.128731 6 6 0 0.680497 1.311623 -0.012267 7 1 0 -1.243648 -2.112423 -0.061389 8 1 0 -1.778435 -0.070073 1.195561 9 1 0 -2.426095 0.132537 -0.442692 10 1 0 -1.277386 2.221792 0.023238 11 1 0 0.595931 -1.190670 1.425385 12 1 0 1.244090 -2.112175 0.061086 13 1 0 2.425917 0.133101 0.443142 14 1 0 1.778793 -0.069626 -1.195317 15 1 0 1.276868 2.222079 -0.023516 16 1 0 -0.595684 -1.190479 -1.425495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7056989 4.5391721 2.5509016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4268542858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000003 0.006151 -0.000257 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461481817842E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9998 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 -0.012778682 0.019612124 0.016460561 2 6 -0.002360658 0.001050612 0.000057541 3 6 0.001782922 -0.000624792 0.001042668 4 6 0.000069273 0.001886715 -0.001037939 5 6 0.000115213 -0.002581178 -0.000060809 6 6 0.013613616 -0.019037362 -0.016460462 7 1 -0.000338928 -0.000165539 0.000018481 8 1 0.000377183 -0.000377521 -0.000851801 9 1 0.000347474 -0.000116179 -0.001086470 10 1 -0.002089779 0.002795813 0.001639504 11 1 -0.000029077 -0.000073496 0.000597139 12 1 -0.000278225 -0.000255840 -0.000019307 13 1 0.000017543 0.000365087 0.001085535 14 1 -0.000214064 0.000487268 0.000852908 15 1 0.001844163 -0.002966519 -0.001637890 16 1 -0.000077971 0.000000806 -0.000599660 ------------------------------------------------------------------- Cartesian Forces: Max 0.019612124 RMS 0.005943578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030940804 RMS 0.003501125 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.11D-02 DEPred=-1.14D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1240D+00 Trust test= 9.69D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00579 0.00672 0.00840 0.01724 Eigenvalues --- 0.03046 0.03157 0.04221 0.04439 0.05050 Eigenvalues --- 0.05406 0.05898 0.06150 0.07339 0.08018 Eigenvalues --- 0.08024 0.09262 0.09440 0.09441 0.11690 Eigenvalues --- 0.12158 0.14013 0.15962 0.18137 0.18379 Eigenvalues --- 0.21973 0.28513 0.29242 0.29701 0.30540 Eigenvalues --- 0.30841 0.30871 0.31382 0.31389 0.31390 Eigenvalues --- 0.31419 0.31464 0.31467 0.31468 0.31474 Eigenvalues --- 0.31767 0.36394 RFO step: Lambda=-3.95975055D-03 EMin= 5.73454448D-03 Quartic linear search produced a step of 0.03346. Iteration 1 RMS(Cart)= 0.02217524 RMS(Int)= 0.00079455 Iteration 2 RMS(Cart)= 0.00083446 RMS(Int)= 0.00039844 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00039843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84003 0.00018 -0.00047 -0.00245 -0.00287 2.83716 R2 2.57292 -0.03094 0.00106 -0.09633 -0.09518 2.47774 R3 2.05686 -0.00199 -0.00065 -0.01058 -0.01123 2.04563 R4 2.90269 -0.00046 0.00010 0.00052 0.00048 2.90317 R5 2.10222 -0.00028 0.00003 -0.00094 -0.00092 2.10131 R6 2.08659 0.00105 -0.00019 -0.00009 -0.00028 2.08631 R7 2.90032 -0.00054 -0.00012 0.00072 0.00066 2.90098 R8 2.08884 -0.00034 0.00002 -0.00368 -0.00366 2.08517 R9 2.08894 0.00054 -0.00006 -0.00137 -0.00142 2.08752 R10 2.90269 -0.00045 0.00010 0.00052 0.00049 2.90318 R11 2.08895 0.00053 -0.00006 -0.00138 -0.00144 2.08751 R12 2.08884 -0.00034 0.00002 -0.00369 -0.00368 2.08517 R13 2.84004 0.00017 -0.00047 -0.00247 -0.00288 2.83715 R14 2.08660 0.00105 -0.00019 -0.00009 -0.00028 2.08632 R15 2.10223 -0.00028 0.00003 -0.00096 -0.00093 2.10130 R16 2.05687 -0.00199 -0.00065 -0.01059 -0.01124 2.04563 A1 2.13726 0.00346 0.00122 0.01693 0.01657 2.15383 A2 1.99250 0.00170 0.00029 -0.00315 -0.00407 1.98843 A3 2.15089 -0.00509 0.00217 -0.01114 -0.01018 2.14070 A4 1.95962 -0.00081 0.00021 0.00143 0.00096 1.96057 A5 1.88002 0.00041 0.00008 0.00447 0.00491 1.88493 A6 1.92945 0.00049 -0.00045 0.00074 0.00035 1.92980 A7 1.91093 0.00015 0.00028 0.00070 0.00114 1.91207 A8 1.92570 0.00008 0.00008 -0.00324 -0.00295 1.92275 A9 1.85449 -0.00028 -0.00021 -0.00421 -0.00452 1.84998 A10 1.91893 -0.00282 0.00010 -0.00251 -0.00252 1.91641 A11 1.92508 0.00126 0.00056 0.00550 0.00637 1.93144 A12 1.91887 0.00019 -0.00039 -0.00647 -0.00713 1.91174 A13 1.92721 0.00111 -0.00019 0.00500 0.00466 1.93187 A14 1.91720 0.00081 0.00010 -0.00105 -0.00078 1.91642 A15 1.85569 -0.00045 -0.00018 -0.00045 -0.00063 1.85506 A16 1.91896 -0.00282 0.00009 -0.00254 -0.00255 1.91640 A17 1.91720 0.00081 0.00010 -0.00103 -0.00077 1.91643 A18 1.92721 0.00111 -0.00019 0.00499 0.00464 1.93185 A19 1.91888 0.00019 -0.00039 -0.00647 -0.00713 1.91175 A20 1.92507 0.00126 0.00056 0.00551 0.00638 1.93145 A21 1.85567 -0.00045 -0.00018 -0.00044 -0.00061 1.85505 A22 1.95969 -0.00081 0.00021 0.00141 0.00094 1.96063 A23 1.92568 0.00008 0.00008 -0.00324 -0.00294 1.92273 A24 1.91092 0.00015 0.00028 0.00071 0.00115 1.91206 A25 1.92943 0.00049 -0.00046 0.00071 0.00032 1.92976 A26 1.88000 0.00041 0.00008 0.00449 0.00493 1.88493 A27 1.85449 -0.00028 -0.00021 -0.00420 -0.00450 1.84999 A28 2.13729 0.00346 0.00123 0.01695 0.01659 2.15388 A29 2.15089 -0.00510 0.00217 -0.01114 -0.01018 2.14071 A30 1.99247 0.00170 0.00029 -0.00317 -0.00409 1.98838 D1 -0.38776 0.00073 0.00838 0.05926 0.06760 -0.32015 D2 1.71747 0.00069 0.00891 0.06398 0.07290 1.79037 D3 -2.54647 0.00085 0.00846 0.06189 0.07049 -2.47598 D4 2.82808 0.00000 -0.00568 0.02130 0.01557 2.84364 D5 -1.34988 -0.00004 -0.00514 0.02603 0.02086 -1.32902 D6 0.66937 0.00012 -0.00560 0.02394 0.01845 0.68782 D7 0.16118 -0.00171 -0.01191 -0.07956 -0.09176 0.06942 D8 -3.06149 -0.00058 0.00288 -0.03753 -0.03473 -3.09622 D9 -3.06141 -0.00058 0.00288 -0.03766 -0.03487 -3.09628 D10 -0.00090 0.00055 0.01767 0.00437 0.02217 0.02127 D11 0.83848 -0.00055 -0.00165 -0.02872 -0.03010 0.80838 D12 2.96788 -0.00019 -0.00146 -0.02049 -0.02171 2.94617 D13 -1.27438 0.00013 -0.00158 -0.02166 -0.02300 -1.29738 D14 -1.24880 -0.00065 -0.00207 -0.03573 -0.03766 -1.28646 D15 0.88059 -0.00029 -0.00189 -0.02750 -0.02927 0.85132 D16 2.92152 0.00003 -0.00200 -0.02866 -0.03056 2.89096 D17 2.99929 -0.00044 -0.00202 -0.02914 -0.03114 2.96815 D18 -1.15450 -0.00008 -0.00184 -0.02091 -0.02275 -1.17726 D19 0.88642 0.00024 -0.00196 -0.02207 -0.02404 0.86238 D20 -1.08396 0.00139 -0.00150 0.01849 0.01755 -1.06641 D21 1.02994 0.00035 -0.00185 0.00816 0.00660 1.03654 D22 3.07110 0.00095 -0.00213 0.00997 0.00815 3.07925 D23 3.07110 0.00095 -0.00213 0.00996 0.00814 3.07924 D24 -1.09819 -0.00010 -0.00249 -0.00037 -0.00280 -1.10099 D25 0.94297 0.00051 -0.00276 0.00144 -0.00125 0.94171 D26 1.02992 0.00035 -0.00185 0.00817 0.00661 1.03653 D27 -3.13938 -0.00070 -0.00221 -0.00216 -0.00433 3.13948 D28 -1.09822 -0.00010 -0.00249 -0.00035 -0.00278 -1.10100 D29 0.83814 -0.00055 -0.00164 -0.02866 -0.03003 0.80811 D30 2.99895 -0.00044 -0.00202 -0.02911 -0.03111 2.96784 D31 -1.24916 -0.00065 -0.00207 -0.03568 -0.03761 -1.28676 D32 -1.27475 0.00013 -0.00158 -0.02158 -0.02293 -1.29767 D33 0.88606 0.00024 -0.00196 -0.02204 -0.02401 0.86205 D34 2.92114 0.00003 -0.00200 -0.02860 -0.03051 2.89064 D35 2.96755 -0.00019 -0.00146 -0.02045 -0.02167 2.94588 D36 -1.15483 -0.00008 -0.00184 -0.02091 -0.02275 -1.17758 D37 0.88025 -0.00029 -0.00189 -0.02747 -0.02925 0.85100 D38 -0.38741 0.00073 0.00837 0.05918 0.06752 -0.31988 D39 2.82850 0.00000 -0.00569 0.02110 0.01535 2.84385 D40 -2.54612 0.00085 0.00845 0.06183 0.07043 -2.47569 D41 0.66978 0.00012 -0.00561 0.02376 0.01826 0.68804 D42 1.71784 0.00069 0.00891 0.06391 0.07283 1.79066 D43 -1.34945 -0.00004 -0.00515 0.02584 0.02066 -1.32879 Item Value Threshold Converged? Maximum Force 0.030941 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 0.098355 0.001800 NO RMS Displacement 0.022463 0.001200 NO Predicted change in Energy=-2.068638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.009051 -1.302918 0.325414 2 6 0 -2.535259 -1.240353 0.045950 3 6 0 -2.013320 0.203292 -0.014481 4 6 0 -2.560403 1.004331 1.175340 5 6 0 -4.094940 1.044780 1.114018 6 6 0 -4.690505 -0.304504 0.833293 7 1 0 -0.910014 0.218519 -0.020380 8 1 0 -2.008491 -1.793001 0.854379 9 1 0 -2.295386 -1.771347 -0.891807 10 1 0 -4.460447 -2.258190 0.089816 11 1 0 -2.240847 0.533465 2.122150 12 1 0 -2.143901 2.026106 1.181875 13 1 0 -4.502458 1.461099 2.051834 14 1 0 -4.416965 1.737362 0.305883 15 1 0 -5.744790 -0.376480 1.068047 16 1 0 -2.334699 0.672933 -0.961288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501358 0.000000 3 C 2.523320 1.536289 0.000000 4 C 2.853831 2.512919 1.535134 0.000000 5 C 2.478095 2.965671 2.512917 1.536294 0.000000 6 C 1.311164 2.478065 2.853752 2.523367 1.501357 7 H 3.469637 2.184979 1.103427 2.184268 3.480419 8 H 2.126553 1.111964 2.177184 2.869266 3.531810 9 H 2.153532 1.104030 2.179097 3.470983 3.897730 10 H 1.082502 2.178133 3.472493 3.928432 3.477384 11 H 3.118831 2.746583 2.173931 1.104663 2.171505 12 H 3.910845 3.480408 2.184255 1.103422 2.184985 13 H 3.296022 3.897600 3.470957 2.179096 1.104034 14 H 3.067585 3.532021 2.869410 2.177181 1.111959 15 H 2.102993 3.477362 3.928342 3.472531 2.178095 16 H 2.891893 2.171501 1.104668 2.173924 2.746564 6 7 8 9 10 6 C 0.000000 7 H 3.910809 0.000000 8 H 3.067453 2.453175 0.000000 9 H 3.296088 2.576473 1.769729 0.000000 10 H 2.102992 4.330336 2.610181 2.426538 0.000000 11 H 2.892087 2.541799 2.659639 3.794611 4.104917 12 H 3.469646 2.497051 3.835514 4.329406 4.991410 13 H 2.153499 4.329403 4.271175 4.897438 4.205281 14 H 2.126548 3.835628 4.308720 4.271605 4.001627 15 H 1.082500 4.991368 4.001515 4.205362 2.479377 16 H 3.118610 1.766785 3.079593 2.445584 3.770293 11 12 13 14 15 11 H 0.000000 12 H 1.766775 0.000000 13 H 2.445472 2.576597 0.000000 14 H 3.079559 2.453071 1.769739 0.000000 15 H 3.770510 4.330332 2.426504 2.610047 0.000000 16 H 3.088017 2.541776 3.794639 2.659805 4.104655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654910 1.305501 0.034835 2 6 0 -1.477790 0.052787 0.122314 3 6 0 -0.695590 -1.191830 -0.324090 4 6 0 0.696028 -1.191637 0.324012 5 6 0 1.477784 0.053336 -0.122194 6 6 0 0.654398 1.305729 -0.034894 7 1 0 -1.246503 -2.111893 -0.064228 8 1 0 -1.803534 -0.071285 1.178230 9 1 0 -2.402948 0.154143 -0.471566 10 1 0 -1.238826 2.216761 0.056181 11 1 0 0.596509 -1.190652 1.424182 12 1 0 1.247254 -2.111462 0.063987 13 1 0 2.402749 0.155093 0.471923 14 1 0 1.803834 -0.070587 -1.178029 15 1 0 1.237997 2.217189 -0.056311 16 1 0 -0.596054 -1.190619 -1.424264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7194792 4.6063998 2.5747552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8410830218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000782 -0.000038 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496019217357E-02 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9998 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 0.019164472 -0.025664491 -0.013354576 2 6 0.003144253 -0.000529908 0.000698925 3 6 0.000421174 -0.000229894 0.000946108 4 6 -0.000064008 0.000471432 -0.000948922 5 6 0.000656439 0.003123118 -0.000695110 6 6 -0.016917130 0.027196383 0.013360161 7 1 0.000255504 -0.000415917 0.000357898 8 1 0.000377995 -0.000267780 -0.000530585 9 1 0.000135761 -0.000312255 -0.001368992 10 1 -0.002499410 -0.004014536 -0.000192290 11 1 0.000664874 -0.000304907 0.001054329 12 1 -0.000294226 0.000392263 -0.000357023 13 1 -0.000241201 0.000241555 0.001367750 14 1 -0.000112162 0.000450354 0.000529683 15 1 -0.004652859 -0.000865039 0.000185941 16 1 -0.000039477 0.000729620 -0.001053296 ------------------------------------------------------------------- Cartesian Forces: Max 0.027196383 RMS 0.007196666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036273840 RMS 0.004090340 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.45D-04 DEPred=-2.07D-03 R= 1.67D-01 Trust test= 1.67D-01 RLast= 2.62D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00538 0.00567 0.00659 0.00829 0.01734 Eigenvalues --- 0.03034 0.03144 0.04202 0.04401 0.05069 Eigenvalues --- 0.05415 0.05884 0.06152 0.07334 0.07996 Eigenvalues --- 0.08006 0.09327 0.09440 0.09458 0.11715 Eigenvalues --- 0.12157 0.14578 0.15997 0.18455 0.18680 Eigenvalues --- 0.21973 0.29172 0.29291 0.29812 0.30719 Eigenvalues --- 0.30841 0.30999 0.31382 0.31389 0.31394 Eigenvalues --- 0.31427 0.31453 0.31465 0.31467 0.31474 Eigenvalues --- 0.31808 0.72232 RFO step: Lambda=-1.12534018D-03 EMin= 5.38090857D-03 Quartic linear search produced a step of -0.44364. Iteration 1 RMS(Cart)= 0.02365669 RMS(Int)= 0.00045817 Iteration 2 RMS(Cart)= 0.00053187 RMS(Int)= 0.00014869 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83716 0.00234 0.00127 0.00414 0.00533 2.84249 R2 2.47774 0.03627 0.04222 0.00850 0.05057 2.52831 R3 2.04563 0.00463 0.00498 0.00404 0.00902 2.05465 R4 2.90317 0.00234 -0.00021 0.00196 0.00191 2.90507 R5 2.10131 -0.00007 0.00041 -0.00011 0.00030 2.10160 R6 2.08631 0.00134 0.00012 0.00495 0.00508 2.09139 R7 2.90098 0.00291 -0.00029 0.00286 0.00253 2.90352 R8 2.08517 0.00025 0.00162 0.00052 0.00215 2.08732 R9 2.08752 0.00122 0.00063 0.00394 0.00457 2.09209 R10 2.90318 0.00234 -0.00022 0.00195 0.00189 2.90507 R11 2.08751 0.00123 0.00064 0.00394 0.00458 2.09209 R12 2.08517 0.00025 0.00163 0.00053 0.00216 2.08732 R13 2.83715 0.00234 0.00128 0.00413 0.00533 2.84248 R14 2.08632 0.00134 0.00012 0.00495 0.00507 2.09139 R15 2.10130 -0.00007 0.00041 -0.00011 0.00031 2.10160 R16 2.04563 0.00463 0.00498 0.00404 0.00903 2.05466 A1 2.15383 -0.00331 -0.00735 0.00499 -0.00262 2.15121 A2 1.98843 0.00244 0.00181 0.01414 0.01633 2.00476 A3 2.14070 0.00087 0.00452 -0.01845 -0.01355 2.12715 A4 1.96057 0.00015 -0.00043 0.00249 0.00205 1.96263 A5 1.88493 -0.00004 -0.00218 0.00546 0.00313 1.88806 A6 1.92980 0.00017 -0.00016 -0.00170 -0.00169 1.92811 A7 1.91207 -0.00028 -0.00050 0.00022 -0.00022 1.91185 A8 1.92275 0.00002 0.00131 -0.00346 -0.00221 1.92053 A9 1.84998 -0.00004 0.00200 -0.00313 -0.00113 1.84885 A10 1.91641 0.00380 0.00112 0.00810 0.00905 1.92546 A11 1.93144 -0.00218 -0.00283 -0.00268 -0.00563 1.92582 A12 1.91174 -0.00015 0.00316 -0.00308 0.00030 1.91205 A13 1.93187 -0.00075 -0.00207 -0.00027 -0.00210 1.92977 A14 1.91642 -0.00153 0.00035 -0.00195 -0.00172 1.91470 A15 1.85506 0.00065 0.00028 -0.00053 -0.00029 1.85477 A16 1.91640 0.00380 0.00113 0.00810 0.00907 1.92548 A17 1.91643 -0.00153 0.00034 -0.00195 -0.00172 1.91471 A18 1.93185 -0.00075 -0.00206 -0.00027 -0.00210 1.92976 A19 1.91175 -0.00015 0.00316 -0.00308 0.00030 1.91205 A20 1.93145 -0.00218 -0.00283 -0.00269 -0.00565 1.92581 A21 1.85505 0.00065 0.00027 -0.00052 -0.00029 1.85477 A22 1.96063 0.00014 -0.00042 0.00246 0.00203 1.96265 A23 1.92273 0.00002 0.00131 -0.00346 -0.00221 1.92052 A24 1.91206 -0.00028 -0.00051 0.00023 -0.00022 1.91184 A25 1.92976 0.00017 -0.00014 -0.00169 -0.00167 1.92808 A26 1.88493 -0.00004 -0.00219 0.00547 0.00313 1.88806 A27 1.84999 -0.00004 0.00200 -0.00313 -0.00113 1.84886 A28 2.15388 -0.00332 -0.00736 0.00497 -0.00264 2.15123 A29 2.14071 0.00086 0.00452 -0.01845 -0.01355 2.12715 A30 1.98838 0.00245 0.00181 0.01416 0.01636 2.00474 D1 -0.32015 0.00046 -0.02999 0.08783 0.05777 -0.26238 D2 1.79037 0.00018 -0.03234 0.09334 0.06091 1.85128 D3 -2.47598 0.00019 -0.03127 0.09180 0.06043 -2.41555 D4 2.84364 0.00069 -0.00691 0.05439 0.04744 2.89108 D5 -1.32902 0.00041 -0.00925 0.05990 0.05057 -1.27845 D6 0.68782 0.00043 -0.00819 0.05835 0.05009 0.73791 D7 0.06942 0.00052 0.04071 -0.11854 -0.07779 -0.00838 D8 -3.09622 0.00028 0.01541 -0.08177 -0.06642 3.12055 D9 -3.09628 0.00028 0.01547 -0.08179 -0.06637 3.12054 D10 0.02127 0.00003 -0.00984 -0.04503 -0.05499 -0.03372 D11 0.80838 -0.00042 0.01335 -0.03364 -0.02057 0.78782 D12 2.94617 -0.00024 0.00963 -0.03029 -0.02087 2.92529 D13 -1.29738 -0.00082 0.01020 -0.03437 -0.02434 -1.32173 D14 -1.28646 -0.00027 0.01671 -0.04228 -0.02570 -1.31216 D15 0.85132 -0.00010 0.01299 -0.03893 -0.02601 0.82532 D16 2.89096 -0.00067 0.01356 -0.04301 -0.02948 2.86148 D17 2.96815 -0.00008 0.01381 -0.03662 -0.02293 2.94522 D18 -1.17726 0.00010 0.01009 -0.03327 -0.02324 -1.20049 D19 0.86238 -0.00047 0.01067 -0.03735 -0.02671 0.83567 D20 -1.06641 -0.00175 -0.00778 0.00907 0.00100 -1.06541 D21 1.03654 -0.00050 -0.00293 0.00914 0.00603 1.04257 D22 3.07925 -0.00108 -0.00362 0.00716 0.00339 3.08264 D23 3.07924 -0.00108 -0.00361 0.00715 0.00338 3.08262 D24 -1.10099 0.00017 0.00124 0.00722 0.00841 -1.09259 D25 0.94171 -0.00041 0.00056 0.00524 0.00577 0.94748 D26 1.03653 -0.00050 -0.00293 0.00914 0.00602 1.04255 D27 3.13948 0.00074 0.00192 0.00922 0.01105 -3.13266 D28 -1.10100 0.00017 0.00123 0.00724 0.00841 -1.09259 D29 0.80811 -0.00042 0.01332 -0.03349 -0.02045 0.78766 D30 2.96784 -0.00007 0.01380 -0.03648 -0.02281 2.94503 D31 -1.28676 -0.00027 0.01668 -0.04214 -0.02558 -1.31234 D32 -1.29767 -0.00081 0.01017 -0.03423 -0.02424 -1.32191 D33 0.86205 -0.00047 0.01065 -0.03721 -0.02659 0.83547 D34 2.89064 -0.00067 0.01353 -0.04287 -0.02936 2.86128 D35 2.94588 -0.00024 0.00961 -0.03015 -0.02076 2.92512 D36 -1.17758 0.00010 0.01009 -0.03314 -0.02311 -1.20069 D37 0.85100 -0.00010 0.01298 -0.03880 -0.02588 0.82512 D38 -0.31988 0.00046 -0.02996 0.08770 0.05767 -0.26221 D39 2.84385 0.00069 -0.00681 0.05424 0.04738 2.89123 D40 -2.47569 0.00019 -0.03124 0.09167 0.06032 -2.41537 D41 0.68804 0.00043 -0.00810 0.05821 0.05003 0.73808 D42 1.79066 0.00017 -0.03231 0.09320 0.06080 1.85146 D43 -1.32879 0.00041 -0.00917 0.05974 0.05051 -1.27828 Item Value Threshold Converged? Maximum Force 0.036274 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.109193 0.001800 NO RMS Displacement 0.023673 0.001200 NO Predicted change in Energy=-1.205496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000257 -1.321189 0.339437 2 6 0 -2.528221 -1.246684 0.039241 3 6 0 -2.012229 0.200491 -0.012946 4 6 0 -2.562631 1.006348 1.173816 5 6 0 -4.098282 1.053650 1.120696 6 6 0 -4.704304 -0.289653 0.819328 7 1 0 -0.907755 0.214568 -0.012661 8 1 0 -1.983945 -1.807353 0.830585 9 1 0 -2.300363 -1.765050 -0.911652 10 1 0 -4.457554 -2.288786 0.147598 11 1 0 -2.238974 0.539635 2.124116 12 1 0 -2.146768 2.029637 1.174215 13 1 0 -4.498447 1.454263 2.071591 14 1 0 -4.421367 1.765388 0.329585 15 1 0 -5.772184 -0.362629 1.010329 16 1 0 -2.328197 0.672459 -0.963238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504181 0.000000 3 C 2.528229 1.537298 0.000000 4 C 2.860137 2.522815 1.536474 0.000000 5 C 2.501966 2.987670 2.522824 1.537297 0.000000 6 C 1.337926 2.501956 2.860104 2.528249 1.504177 7 H 3.470749 2.182627 1.104564 2.184780 3.488269 8 H 2.131454 1.112121 2.178023 2.893026 3.569303 9 H 2.156822 1.106716 2.180378 3.478306 3.912547 10 H 1.087275 2.195460 3.493121 3.937228 3.499696 11 H 3.122478 2.760671 2.175654 1.107089 2.174417 12 H 3.919223 3.488259 2.184771 1.104564 2.182618 13 H 3.309333 3.912461 3.478293 2.180370 1.106718 14 H 3.115187 3.569436 2.893125 2.178019 1.112121 15 H 2.123360 3.499695 3.937189 3.493144 2.195444 16 H 2.909877 2.174416 1.107088 2.175648 2.760669 6 7 8 9 10 6 C 0.000000 7 H 3.919214 0.000000 8 H 3.115108 2.440782 0.000000 9 H 3.309385 2.581943 1.771243 0.000000 10 H 2.123356 4.346670 2.610937 2.459631 0.000000 11 H 2.909991 2.538431 2.691955 3.811986 4.102279 12 H 3.470741 2.497660 3.855786 4.332907 5.004243 13 H 2.156799 4.332900 4.301274 4.908696 4.208781 14 H 2.131454 3.855858 4.353907 4.301548 4.058418 15 H 1.087278 5.004232 4.058361 4.208841 2.486491 16 H 3.122353 1.769440 3.079900 2.438214 3.812754 11 12 13 14 15 11 H 0.000000 12 H 1.769440 0.000000 13 H 2.438139 2.582002 0.000000 14 H 3.079878 2.440702 1.771250 0.000000 15 H 3.812896 4.346658 2.459629 2.610857 0.000000 16 H 3.091498 2.538416 3.812007 2.692071 4.102124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666944 1.308295 0.052798 2 6 0 -1.489578 0.050423 0.112724 3 6 0 -0.696081 -1.191383 -0.324959 4 6 0 0.696191 -1.191345 0.324910 5 6 0 1.489579 0.050572 -0.112649 6 6 0 0.666805 1.308353 -0.052833 7 1 0 -1.247215 -2.111689 -0.061614 8 1 0 -1.842940 -0.083529 1.158671 9 1 0 -2.401841 0.154714 -0.505111 10 1 0 -1.238148 2.231439 0.113614 11 1 0 0.593607 -1.196066 1.427226 12 1 0 1.247410 -2.111571 0.061462 13 1 0 2.401730 0.154981 0.505335 14 1 0 1.843119 -0.083333 -1.158542 15 1 0 1.237929 2.231545 -0.113717 16 1 0 -0.593488 -1.195976 -1.427274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7058651 4.5434965 2.5511918 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4537611575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000003 0.001717 0.000068 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.605276167829E-02 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9997 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 0.001254813 0.001870978 -0.001065128 2 6 -0.000727222 -0.000608573 0.002701294 3 6 -0.000477052 0.000117851 0.000590055 4 6 -0.000061853 -0.000486715 -0.000590362 5 6 -0.000830194 -0.000452153 -0.002701513 6 6 0.002196593 0.000483354 0.001067599 7 1 -0.000256306 -0.000143752 0.000335684 8 1 0.000075407 -0.000029401 -0.000659195 9 1 -0.000598110 0.000246241 -0.000180615 10 1 -0.000406905 -0.000063552 -0.000557329 11 1 0.000140234 0.000067369 -0.000108946 12 1 -0.000226557 -0.000185658 -0.000335059 13 1 0.000010883 -0.000645070 0.000179971 14 1 -0.000000596 0.000080312 0.000659277 15 1 -0.000207329 -0.000357041 0.000556066 16 1 0.000114194 0.000105809 0.000108202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701513 RMS 0.000831487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918453 RMS 0.000437254 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.09D-03 DEPred=-1.21D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.4000D+00 7.8906D-01 Trust test= 9.06D-01 RLast= 2.63D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00567 0.00648 0.00847 0.01662 Eigenvalues --- 0.03121 0.03188 0.04188 0.04403 0.05053 Eigenvalues --- 0.05391 0.05870 0.06109 0.07397 0.08078 Eigenvalues --- 0.08092 0.09374 0.09466 0.09494 0.11742 Eigenvalues --- 0.12202 0.14254 0.15999 0.18612 0.18874 Eigenvalues --- 0.21978 0.29165 0.29265 0.29845 0.30584 Eigenvalues --- 0.30841 0.31327 0.31383 0.31390 0.31420 Eigenvalues --- 0.31453 0.31465 0.31467 0.31474 0.31756 Eigenvalues --- 0.32545 0.75256 RFO step: Lambda=-2.21799502D-04 EMin= 5.32021385D-03 Quartic linear search produced a step of -0.08865. Iteration 1 RMS(Cart)= 0.01464154 RMS(Int)= 0.00012918 Iteration 2 RMS(Cart)= 0.00016120 RMS(Int)= 0.00002600 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84249 -0.00192 -0.00047 -0.00405 -0.00453 2.83796 R2 2.52831 -0.00124 -0.00448 0.00452 0.00001 2.52833 R3 2.05465 0.00033 -0.00080 0.00288 0.00208 2.05673 R4 2.90507 -0.00035 -0.00017 0.00008 -0.00008 2.90499 R5 2.10160 -0.00042 -0.00003 -0.00115 -0.00118 2.10043 R6 2.09139 -0.00008 -0.00045 0.00106 0.00061 2.09200 R7 2.90352 -0.00141 -0.00022 -0.00215 -0.00235 2.90117 R8 2.08732 -0.00026 -0.00019 -0.00044 -0.00063 2.08669 R9 2.09209 -0.00008 -0.00041 0.00082 0.00041 2.09250 R10 2.90507 -0.00035 -0.00017 0.00008 -0.00008 2.90499 R11 2.09209 -0.00008 -0.00041 0.00082 0.00041 2.09250 R12 2.08732 -0.00026 -0.00019 -0.00044 -0.00063 2.08670 R13 2.84248 -0.00191 -0.00047 -0.00404 -0.00452 2.83796 R14 2.09139 -0.00008 -0.00045 0.00106 0.00061 2.09200 R15 2.10160 -0.00042 -0.00003 -0.00115 -0.00118 2.10043 R16 2.05466 0.00033 -0.00080 0.00288 0.00208 2.05673 A1 2.15121 0.00039 0.00023 0.00145 0.00159 2.15281 A2 2.00476 -0.00003 -0.00145 0.00421 0.00281 2.00756 A3 2.12715 -0.00036 0.00120 -0.00563 -0.00438 2.12277 A4 1.96263 -0.00042 -0.00018 -0.00062 -0.00090 1.96173 A5 1.88806 0.00031 -0.00028 0.00724 0.00696 1.89501 A6 1.92811 -0.00016 0.00015 -0.00704 -0.00689 1.92122 A7 1.91185 0.00036 0.00002 0.00629 0.00629 1.91814 A8 1.92053 0.00000 0.00020 -0.00561 -0.00541 1.91512 A9 1.84885 -0.00004 0.00010 0.00019 0.00031 1.84915 A10 1.92546 0.00004 -0.00080 0.00638 0.00554 1.93100 A11 1.92582 -0.00006 0.00050 -0.00218 -0.00167 1.92415 A12 1.91205 0.00010 -0.00003 -0.00065 -0.00066 1.91139 A13 1.92977 0.00007 0.00019 -0.00168 -0.00148 1.92829 A14 1.91470 -0.00022 0.00015 -0.00242 -0.00226 1.91244 A15 1.85477 0.00008 0.00003 0.00025 0.00027 1.85503 A16 1.92548 0.00004 -0.00080 0.00638 0.00554 1.93101 A17 1.91471 -0.00022 0.00015 -0.00242 -0.00226 1.91245 A18 1.92976 0.00007 0.00019 -0.00167 -0.00147 1.92828 A19 1.91205 0.00010 -0.00003 -0.00065 -0.00066 1.91139 A20 1.92581 -0.00006 0.00050 -0.00218 -0.00167 1.92414 A21 1.85477 0.00008 0.00003 0.00025 0.00027 1.85503 A22 1.96265 -0.00042 -0.00018 -0.00063 -0.00091 1.96175 A23 1.92052 0.00000 0.00020 -0.00561 -0.00541 1.91511 A24 1.91184 0.00036 0.00002 0.00629 0.00629 1.91814 A25 1.92808 -0.00016 0.00015 -0.00702 -0.00688 1.92120 A26 1.88806 0.00031 -0.00028 0.00724 0.00696 1.89502 A27 1.84886 -0.00004 0.00010 0.00018 0.00030 1.84916 A28 2.15123 0.00038 0.00023 0.00144 0.00158 2.15282 A29 2.12715 -0.00036 0.00120 -0.00564 -0.00439 2.12276 A30 2.00474 -0.00003 -0.00145 0.00422 0.00282 2.00756 D1 -0.26238 -0.00044 -0.00512 -0.01807 -0.02317 -0.28555 D2 1.85128 -0.00006 -0.00540 -0.00566 -0.01105 1.84023 D3 -2.41555 -0.00002 -0.00536 -0.00512 -0.01048 -2.42603 D4 2.89108 -0.00027 -0.00421 -0.02055 -0.02472 2.86636 D5 -1.27845 0.00012 -0.00448 -0.00814 -0.01260 -1.29105 D6 0.73791 0.00016 -0.00444 -0.00760 -0.01204 0.72587 D7 -0.00838 0.00080 0.00690 0.03272 0.03964 0.03127 D8 3.12055 0.00061 0.00589 0.03535 0.04127 -3.12137 D9 3.12054 0.00062 0.00588 0.03544 0.04135 -3.12130 D10 -0.03372 0.00043 0.00488 0.03807 0.04297 0.00925 D11 0.78782 0.00005 0.00182 -0.00647 -0.00466 0.78316 D12 2.92529 0.00011 0.00185 -0.00575 -0.00392 2.92138 D13 -1.32173 0.00023 0.00216 -0.00710 -0.00495 -1.32668 D14 -1.31216 -0.00031 0.00228 -0.01952 -0.01724 -1.32940 D15 0.82532 -0.00024 0.00231 -0.01880 -0.01650 0.80882 D16 2.86148 -0.00012 0.00261 -0.02016 -0.01754 2.84394 D17 2.94522 -0.00046 0.00203 -0.02017 -0.01813 2.92708 D18 -1.20049 -0.00040 0.00206 -0.01946 -0.01739 -1.21789 D19 0.83567 -0.00028 0.00237 -0.02081 -0.01843 0.81724 D20 -1.06541 0.00006 -0.00009 0.01620 0.01611 -1.04930 D21 1.04257 0.00006 -0.00053 0.01790 0.01736 1.05993 D22 3.08264 0.00006 -0.00030 0.01575 0.01546 3.09809 D23 3.08262 0.00006 -0.00030 0.01576 0.01546 3.09809 D24 -1.09259 0.00007 -0.00075 0.01746 0.01671 -1.07587 D25 0.94748 0.00007 -0.00051 0.01532 0.01481 0.96229 D26 1.04255 0.00006 -0.00053 0.01790 0.01736 1.05992 D27 -3.13266 0.00007 -0.00098 0.01960 0.01861 -3.11404 D28 -1.09259 0.00007 -0.00075 0.01746 0.01671 -1.07588 D29 0.78766 0.00005 0.00181 -0.00641 -0.00461 0.78304 D30 2.94503 -0.00046 0.00202 -0.02010 -0.01808 2.92695 D31 -1.31234 -0.00031 0.00227 -0.01946 -0.01719 -1.32953 D32 -1.32191 0.00023 0.00215 -0.00704 -0.00490 -1.32681 D33 0.83547 -0.00028 0.00236 -0.02073 -0.01836 0.81710 D34 2.86128 -0.00012 0.00260 -0.02008 -0.01748 2.84380 D35 2.92512 0.00011 0.00184 -0.00569 -0.00386 2.92126 D36 -1.20069 -0.00040 0.00205 -0.01938 -0.01733 -1.21802 D37 0.82512 -0.00024 0.00229 -0.01873 -0.01644 0.80868 D38 -0.26221 -0.00044 -0.00511 -0.01812 -0.02321 -0.28542 D39 2.89123 -0.00027 -0.00420 -0.02052 -0.02469 2.86654 D40 -2.41537 -0.00002 -0.00535 -0.00518 -0.01054 -2.42590 D41 0.73808 0.00016 -0.00444 -0.00758 -0.01201 0.72606 D42 1.85146 -0.00006 -0.00539 -0.00572 -0.01110 1.84036 D43 -1.27828 0.00012 -0.00448 -0.00812 -0.01258 -1.29086 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.062196 0.001800 NO RMS Displacement 0.014642 0.001200 NO Predicted change in Energy=-1.204008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000539 -1.317385 0.331014 2 6 0 -2.528144 -1.249551 0.043255 3 6 0 -2.006988 0.195813 -0.006457 4 6 0 -2.565074 1.012935 1.167335 5 6 0 -4.100924 1.054775 1.116676 6 6 0 -4.700869 -0.291319 0.827796 7 1 0 -0.902874 0.204569 0.007023 8 1 0 -1.987152 -1.820001 0.828967 9 1 0 -2.303794 -1.760775 -0.912699 10 1 0 -4.468237 -2.276040 0.114687 11 1 0 -2.238731 0.559501 2.123380 12 1 0 -2.154279 2.037831 1.154553 13 1 0 -4.495728 1.449566 2.072608 14 1 0 -4.434309 1.766983 0.331155 15 1 0 -5.764242 -0.377255 1.043242 16 1 0 -2.309591 0.665448 -0.962491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501783 0.000000 3 C 2.525450 1.537255 0.000000 4 C 2.861884 2.526611 1.535231 0.000000 5 C 2.500897 2.989279 2.526620 1.537255 0.000000 6 C 1.337933 2.500889 2.861864 2.525467 1.501784 7 H 3.466532 2.181119 1.104231 2.182358 3.490229 8 H 2.134082 1.111499 2.182162 2.911015 3.579824 9 H 2.149967 1.107037 2.176604 3.476820 3.908370 10 H 1.088374 2.196075 3.490341 3.943026 3.497603 11 H 3.136757 2.771885 2.173058 1.107305 2.174055 12 H 3.917189 3.490221 2.182354 1.104232 2.181115 13 H 3.306717 3.908310 3.476813 2.176600 1.107039 14 H 3.114720 3.579920 2.911090 2.182160 1.111498 15 H 2.121735 3.497599 3.942997 3.490373 2.196071 16 H 2.909310 2.174053 1.107305 2.173057 2.771892 6 7 8 9 10 6 C 0.000000 7 H 3.917184 0.000000 8 H 3.114663 2.439289 0.000000 9 H 3.306749 2.582836 1.771206 0.000000 10 H 2.121735 4.344747 2.621822 2.450680 0.000000 11 H 2.909391 2.527737 2.720445 3.821739 4.128661 12 H 3.466530 2.498737 3.875152 4.327274 5.004519 13 H 2.149958 4.327268 4.304609 4.901318 4.208841 14 H 2.134084 3.875207 4.370680 4.304804 4.048956 15 H 1.088377 5.004514 4.048930 4.208863 2.479360 16 H 3.136676 1.769525 3.080705 2.426740 3.804263 11 12 13 14 15 11 H 0.000000 12 H 1.769525 0.000000 13 H 2.426691 2.582879 0.000000 14 H 3.080689 2.439238 1.771209 0.000000 15 H 3.804397 4.344752 2.450713 2.621745 0.000000 16 H 3.088502 2.527733 3.821761 2.720538 4.128535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667596 1.306844 0.043485 2 6 0 -1.490072 0.052445 0.116763 3 6 0 -0.699325 -1.192623 -0.316454 4 6 0 0.699394 -1.192602 0.316414 5 6 0 1.490076 0.052542 -0.116705 6 6 0 0.667506 1.306884 -0.043499 7 1 0 -1.248680 -2.109627 -0.039617 8 1 0 -1.851916 -0.073269 1.160168 9 1 0 -2.397149 0.155622 -0.509413 10 1 0 -1.237406 2.233560 0.076254 11 1 0 0.607358 -1.207020 1.419793 12 1 0 1.248804 -2.109552 0.039503 13 1 0 2.397075 0.155789 0.509576 14 1 0 1.852046 -0.073133 -1.160071 15 1 0 1.237251 2.233638 -0.076383 16 1 0 -0.607286 -1.206946 -1.419834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119339 4.5415485 2.5478439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4524241910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000353 0.000008 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616293043754E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9997 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 -0.000242152 0.001135052 -0.000029685 2 6 -0.000403076 -0.000134605 0.000348479 3 6 -0.000318366 0.000166150 0.000172865 4 6 0.000039458 -0.000355997 -0.000173067 5 6 -0.000271937 -0.000326939 -0.000346874 6 6 0.000966425 -0.000638204 0.000026495 7 1 0.000042325 -0.000071143 0.000252478 8 1 -0.000239745 0.000338017 -0.000373469 9 1 0.000068435 -0.000166517 -0.000270469 10 1 0.000209025 -0.000109617 0.000341363 11 1 0.000020554 0.000106871 -0.000035103 12 1 -0.000050658 0.000065115 -0.000252039 13 1 -0.000130225 0.000124880 0.000269940 14 1 0.000226881 -0.000347252 0.000373324 15 1 -0.000024172 0.000234071 -0.000339251 16 1 0.000107228 -0.000019881 0.000035012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135052 RMS 0.000321247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028013 RMS 0.000191727 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.10D-04 DEPred=-1.20D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.9118D-01 Trust test= 9.15D-01 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00455 0.00567 0.00650 0.00834 0.01897 Eigenvalues --- 0.03101 0.03364 0.04214 0.04378 0.05049 Eigenvalues --- 0.05381 0.05856 0.06061 0.07617 0.08127 Eigenvalues --- 0.08136 0.09398 0.09463 0.09466 0.11737 Eigenvalues --- 0.12225 0.14555 0.15999 0.18599 0.18661 Eigenvalues --- 0.21976 0.29187 0.29190 0.29569 0.29954 Eigenvalues --- 0.30841 0.31190 0.31383 0.31390 0.31437 Eigenvalues --- 0.31455 0.31465 0.31467 0.31474 0.31912 Eigenvalues --- 0.32155 0.76358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.10439573D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92574 0.07426 Iteration 1 RMS(Cart)= 0.00500109 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83796 -0.00052 0.00034 -0.00284 -0.00251 2.83545 R2 2.52833 -0.00103 0.00000 -0.00111 -0.00111 2.52722 R3 2.05673 -0.00006 -0.00015 0.00061 0.00046 2.05719 R4 2.90499 -0.00020 0.00001 -0.00022 -0.00021 2.90478 R5 2.10043 -0.00055 0.00009 -0.00204 -0.00195 2.09847 R6 2.09200 0.00032 -0.00004 0.00118 0.00113 2.09313 R7 2.90117 -0.00043 0.00017 -0.00137 -0.00120 2.89997 R8 2.08669 0.00004 0.00005 -0.00008 -0.00004 2.08666 R9 2.09250 -0.00007 -0.00003 -0.00007 -0.00011 2.09240 R10 2.90499 -0.00020 0.00001 -0.00021 -0.00021 2.90478 R11 2.09250 -0.00007 -0.00003 -0.00008 -0.00011 2.09240 R12 2.08670 0.00004 0.00005 -0.00008 -0.00004 2.08666 R13 2.83796 -0.00052 0.00034 -0.00284 -0.00250 2.83546 R14 2.09200 0.00032 -0.00005 0.00118 0.00113 2.09313 R15 2.10043 -0.00055 0.00009 -0.00204 -0.00196 2.09847 R16 2.05673 -0.00006 -0.00015 0.00061 0.00046 2.05719 A1 2.15281 0.00015 -0.00012 0.00121 0.00109 2.15390 A2 2.00756 -0.00020 -0.00021 -0.00045 -0.00066 2.00690 A3 2.12277 0.00005 0.00033 -0.00079 -0.00047 2.12229 A4 1.96173 -0.00008 0.00007 0.00041 0.00047 1.96220 A5 1.89501 0.00001 -0.00052 0.00088 0.00037 1.89538 A6 1.92122 0.00006 0.00051 -0.00083 -0.00032 1.92090 A7 1.91814 -0.00007 -0.00047 -0.00014 -0.00061 1.91753 A8 1.91512 0.00009 0.00040 -0.00026 0.00014 1.91527 A9 1.84915 0.00000 -0.00002 -0.00007 -0.00010 1.84906 A10 1.93100 -0.00005 -0.00041 0.00285 0.00243 1.93343 A11 1.92415 0.00006 0.00012 -0.00162 -0.00149 1.92266 A12 1.91139 -0.00002 0.00005 0.00033 0.00037 1.91176 A13 1.92829 -0.00007 0.00011 -0.00226 -0.00215 1.92614 A14 1.91244 0.00006 0.00017 0.00002 0.00019 1.91263 A15 1.85503 0.00004 -0.00002 0.00060 0.00058 1.85561 A16 1.93101 -0.00005 -0.00041 0.00285 0.00243 1.93345 A17 1.91245 0.00005 0.00017 0.00001 0.00018 1.91263 A18 1.92828 -0.00007 0.00011 -0.00226 -0.00214 1.92614 A19 1.91139 -0.00002 0.00005 0.00032 0.00037 1.91176 A20 1.92414 0.00006 0.00012 -0.00161 -0.00148 1.92265 A21 1.85503 0.00004 -0.00002 0.00060 0.00057 1.85561 A22 1.96175 -0.00008 0.00007 0.00040 0.00047 1.96222 A23 1.91511 0.00008 0.00040 -0.00026 0.00014 1.91526 A24 1.91814 -0.00007 -0.00047 -0.00014 -0.00060 1.91753 A25 1.92120 0.00006 0.00051 -0.00082 -0.00031 1.92089 A26 1.89502 0.00001 -0.00052 0.00088 0.00036 1.89538 A27 1.84916 0.00000 -0.00002 -0.00008 -0.00010 1.84906 A28 2.15282 0.00015 -0.00012 0.00120 0.00109 2.15391 A29 2.12276 0.00005 0.00033 -0.00080 -0.00048 2.12229 A30 2.00756 -0.00020 -0.00021 -0.00044 -0.00066 2.00690 D1 -0.28555 0.00005 0.00172 0.00478 0.00650 -0.27905 D2 1.84023 -0.00009 0.00082 0.00547 0.00629 1.84652 D3 -2.42603 -0.00005 0.00078 0.00543 0.00621 -2.41982 D4 2.86636 0.00016 0.00184 0.00882 0.01065 2.87701 D5 -1.29105 0.00003 0.00094 0.00952 0.01045 -1.28060 D6 0.72587 0.00007 0.00089 0.00947 0.01037 0.73624 D7 0.03127 -0.00004 -0.00294 -0.00340 -0.00635 0.02492 D8 -3.12137 -0.00016 -0.00306 -0.00750 -0.01057 -3.13194 D9 -3.12130 -0.00016 -0.00307 -0.00770 -0.01077 -3.13207 D10 0.00925 -0.00028 -0.00319 -0.01180 -0.01499 -0.00574 D11 0.78316 -0.00005 0.00035 -0.00712 -0.00677 0.77639 D12 2.92138 -0.00014 0.00029 -0.00915 -0.00886 2.91252 D13 -1.32668 -0.00008 0.00037 -0.00918 -0.00881 -1.33549 D14 -1.32940 0.00003 0.00128 -0.00841 -0.00713 -1.33653 D15 0.80882 -0.00005 0.00123 -0.01045 -0.00922 0.79959 D16 2.84394 0.00001 0.00130 -0.01047 -0.00917 2.83477 D17 2.92708 0.00003 0.00135 -0.00809 -0.00675 2.92033 D18 -1.21789 -0.00006 0.00129 -0.01013 -0.00884 -1.22672 D19 0.81724 0.00001 0.00137 -0.01015 -0.00878 0.80845 D20 -1.04930 0.00009 -0.00120 0.00826 0.00707 -1.04223 D21 1.05993 0.00006 -0.00129 0.01049 0.00921 1.06913 D22 3.09809 0.00010 -0.00115 0.00990 0.00876 3.10685 D23 3.09809 0.00010 -0.00115 0.00992 0.00877 3.10686 D24 -1.07587 0.00007 -0.00124 0.01215 0.01091 -1.06496 D25 0.96229 0.00011 -0.00110 0.01156 0.01046 0.97275 D26 1.05992 0.00006 -0.00129 0.01050 0.00922 1.06913 D27 -3.11404 0.00004 -0.00138 0.01274 0.01136 -3.10269 D28 -1.07588 0.00007 -0.00124 0.01215 0.01091 -1.06497 D29 0.78304 -0.00005 0.00034 -0.00711 -0.00677 0.77627 D30 2.92695 0.00003 0.00134 -0.00808 -0.00674 2.92021 D31 -1.32953 0.00003 0.00128 -0.00840 -0.00713 -1.33666 D32 -1.32681 -0.00008 0.00036 -0.00916 -0.00880 -1.33560 D33 0.81710 0.00001 0.00136 -0.01013 -0.00877 0.80834 D34 2.84380 0.00001 0.00130 -0.01045 -0.00915 2.83465 D35 2.92126 -0.00014 0.00029 -0.00914 -0.00885 2.91241 D36 -1.21802 -0.00006 0.00129 -0.01010 -0.00882 -1.22684 D37 0.80868 -0.00005 0.00122 -0.01043 -0.00920 0.79948 D38 -0.28542 0.00005 0.00172 0.00478 0.00650 -0.27893 D39 2.86654 0.00016 0.00183 0.00863 0.01046 2.87701 D40 -2.42590 -0.00005 0.00078 0.00542 0.00621 -2.41970 D41 0.72606 0.00007 0.00089 0.00928 0.01018 0.73624 D42 1.84036 -0.00009 0.00082 0.00547 0.00629 1.84665 D43 -1.29086 0.00003 0.00093 0.00933 0.01026 -1.28060 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.015734 0.001800 NO RMS Displacement 0.005001 0.001200 NO Predicted change in Energy=-1.595205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.999910 -1.317029 0.331958 2 6 0 -2.529401 -1.249892 0.041327 3 6 0 -2.006146 0.194710 -0.004869 4 6 0 -2.565800 1.014117 1.165748 5 6 0 -4.101708 1.053739 1.118577 6 6 0 -4.700321 -0.290845 0.826801 7 1 0 -0.902134 0.200407 0.015338 8 1 0 -1.987380 -1.822760 0.823099 9 1 0 -2.307970 -1.758760 -0.917257 10 1 0 -4.466539 -2.278116 0.123012 11 1 0 -2.236202 0.566384 2.123297 12 1 0 -2.157871 2.040032 1.146270 13 1 0 -4.495394 1.444951 2.077132 14 1 0 -4.436955 1.767792 0.336997 15 1 0 -5.765527 -0.374948 1.035019 16 1 0 -2.302218 0.665311 -0.962407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500458 0.000000 3 C 2.524659 1.537142 0.000000 4 C 2.861139 2.528119 1.534596 0.000000 5 C 2.499934 2.989872 2.528131 1.537143 0.000000 6 C 1.337347 2.499927 2.861122 2.524676 1.500459 7 H 3.463969 2.179918 1.104212 2.180218 3.490357 8 H 2.132431 1.110464 2.180841 2.915450 3.582170 9 H 2.149029 1.107637 2.177060 3.477676 3.907974 10 H 1.088618 2.194635 3.490667 3.941942 3.496499 11 H 3.141147 2.778385 2.172593 1.107249 2.174188 12 H 3.914852 3.490348 2.180219 1.104213 2.179918 13 H 3.304492 3.907917 3.477671 2.177056 1.107639 14 H 3.115630 3.582262 2.915527 2.180843 1.110464 15 H 2.121134 3.496493 3.941931 3.490679 2.194634 16 H 2.913282 2.174189 1.107250 2.172598 2.778405 6 7 8 9 10 6 C 0.000000 7 H 3.914847 0.000000 8 H 3.115578 2.433812 0.000000 9 H 3.304520 2.585429 1.770794 0.000000 10 H 2.121136 4.342771 2.616047 2.451798 0.000000 11 H 2.913353 2.521342 2.731380 3.828369 4.131189 12 H 3.463971 2.498020 3.880034 4.325678 5.002340 13 H 2.149026 4.325668 4.305888 4.900505 4.204836 14 H 2.132429 3.880093 4.373646 4.306077 4.051670 15 H 1.088619 5.002337 4.051600 4.204880 2.478139 16 H 3.141081 1.769847 3.078579 2.424498 3.811323 11 12 13 14 15 11 H 0.000000 12 H 1.769846 0.000000 13 H 2.424451 2.585467 0.000000 14 H 3.078565 2.433775 1.770794 0.000000 15 H 3.811376 4.342773 2.451789 2.616040 0.000000 16 H 3.087995 2.521350 3.828401 2.731486 4.131144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667213 1.306040 0.044476 2 6 0 -1.490499 0.053606 0.115071 3 6 0 -0.699960 -1.192780 -0.314315 4 6 0 0.699986 -1.192777 0.314285 5 6 0 1.490506 0.053650 -0.115022 6 6 0 0.667169 1.306057 -0.044519 7 1 0 -1.248619 -2.107970 -0.030265 8 1 0 -1.856215 -0.071590 1.156084 9 1 0 -2.395559 0.157887 -0.514891 10 1 0 -1.236176 2.233250 0.085119 11 1 0 0.611355 -1.213101 1.417794 12 1 0 1.248669 -2.107940 0.030189 13 1 0 2.395495 0.157971 0.515038 14 1 0 1.856340 -0.071530 -1.155995 15 1 0 1.236110 2.233285 -0.085103 16 1 0 -0.611334 -1.213040 -1.417826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7155550 4.5414336 2.5473949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4649253676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000027 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618159309127E-02 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 0.9997 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 -0.000610244 0.000234217 0.000063368 2 6 0.000101818 0.000002285 -0.000014138 3 6 -0.000105037 0.000067604 -0.000127895 4 6 0.000024214 -0.000122217 0.000127728 5 6 0.000038484 0.000094651 0.000010606 6 6 -0.000002820 -0.000656034 -0.000055146 7 1 0.000185851 -0.000033044 0.000091751 8 1 0.000070438 0.000017229 -0.000006263 9 1 0.000044090 -0.000027812 -0.000097915 10 1 0.000104981 0.000000095 0.000039599 11 1 -0.000015889 0.000068127 -0.000020743 12 1 0.000036729 0.000184656 -0.000091721 13 1 -0.000010117 0.000050906 0.000097338 14 1 0.000042149 0.000059743 0.000006057 15 1 0.000037756 0.000099333 -0.000043888 16 1 0.000057597 -0.000039740 0.000021262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656034 RMS 0.000152012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350626 RMS 0.000076931 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.87D-05 DEPred=-1.60D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 2.4000D+00 1.7832D-01 Trust test= 1.17D+00 RLast= 5.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00341 0.00567 0.00647 0.00825 0.01798 Eigenvalues --- 0.03095 0.03365 0.04209 0.04380 0.05044 Eigenvalues --- 0.05378 0.05855 0.06049 0.07560 0.08148 Eigenvalues --- 0.08166 0.09402 0.09456 0.09479 0.11747 Eigenvalues --- 0.12237 0.14703 0.15999 0.18643 0.18988 Eigenvalues --- 0.21976 0.29051 0.29189 0.29857 0.30523 Eigenvalues --- 0.30841 0.31164 0.31383 0.31390 0.31438 Eigenvalues --- 0.31465 0.31467 0.31474 0.31571 0.31810 Eigenvalues --- 0.37624 0.75997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.19774858D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22284 -0.20092 -0.02192 Iteration 1 RMS(Cart)= 0.00316365 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83545 0.00035 -0.00066 0.00134 0.00068 2.83614 R2 2.52722 -0.00028 -0.00025 -0.00056 -0.00080 2.52642 R3 2.05719 -0.00005 0.00015 -0.00007 0.00008 2.05727 R4 2.90478 0.00006 -0.00005 0.00045 0.00040 2.90518 R5 2.09847 0.00002 -0.00046 0.00014 -0.00032 2.09815 R6 2.09313 0.00011 0.00027 0.00039 0.00065 2.09378 R7 2.89997 0.00005 -0.00032 0.00054 0.00022 2.90018 R8 2.08666 0.00019 -0.00002 0.00069 0.00066 2.08732 R9 2.09240 -0.00005 -0.00001 -0.00016 -0.00018 2.09222 R10 2.90478 0.00006 -0.00005 0.00044 0.00039 2.90517 R11 2.09240 -0.00005 -0.00001 -0.00016 -0.00018 2.09222 R12 2.08666 0.00019 -0.00002 0.00068 0.00066 2.08732 R13 2.83546 0.00035 -0.00066 0.00133 0.00068 2.83613 R14 2.09313 0.00011 0.00027 0.00039 0.00065 2.09379 R15 2.09847 0.00002 -0.00046 0.00014 -0.00032 2.09815 R16 2.05719 -0.00005 0.00015 -0.00007 0.00007 2.05727 A1 2.15390 -0.00003 0.00028 -0.00009 0.00018 2.15408 A2 2.00690 -0.00007 -0.00009 -0.00042 -0.00051 2.00639 A3 2.12229 0.00010 -0.00020 0.00050 0.00030 2.12259 A4 1.96220 0.00006 0.00009 0.00094 0.00102 1.96322 A5 1.89538 0.00001 0.00023 0.00041 0.00065 1.89603 A6 1.92090 0.00002 -0.00022 0.00008 -0.00014 1.92076 A7 1.91753 -0.00006 0.00000 -0.00059 -0.00059 1.91694 A8 1.91527 -0.00004 -0.00009 -0.00062 -0.00071 1.91456 A9 1.84906 0.00001 -0.00001 -0.00028 -0.00030 1.84876 A10 1.93343 -0.00001 0.00066 0.00098 0.00163 1.93507 A11 1.92266 0.00003 -0.00037 -0.00049 -0.00086 1.92180 A12 1.91176 -0.00003 0.00007 -0.00024 -0.00017 1.91159 A13 1.92614 -0.00002 -0.00051 -0.00067 -0.00117 1.92497 A14 1.91263 0.00003 -0.00001 0.00028 0.00028 1.91291 A15 1.85561 0.00001 0.00013 0.00010 0.00023 1.85584 A16 1.93345 -0.00001 0.00066 0.00096 0.00161 1.93506 A17 1.91263 0.00003 -0.00001 0.00030 0.00030 1.91292 A18 1.92614 -0.00002 -0.00051 -0.00068 -0.00118 1.92496 A19 1.91176 -0.00003 0.00007 -0.00023 -0.00016 1.91160 A20 1.92265 0.00003 -0.00037 -0.00050 -0.00086 1.92179 A21 1.85561 0.00001 0.00013 0.00010 0.00023 1.85584 A22 1.96222 0.00006 0.00008 0.00092 0.00100 1.96322 A23 1.91526 -0.00004 -0.00009 -0.00061 -0.00069 1.91457 A24 1.91753 -0.00006 0.00000 -0.00060 -0.00060 1.91694 A25 1.92089 0.00002 -0.00022 0.00008 -0.00014 1.92075 A26 1.89538 0.00001 0.00023 0.00043 0.00066 1.89604 A27 1.84906 0.00001 -0.00002 -0.00028 -0.00030 1.84876 A28 2.15391 -0.00003 0.00028 -0.00010 0.00018 2.15408 A29 2.12229 0.00010 -0.00020 0.00050 0.00030 2.12259 A30 2.00690 -0.00007 -0.00008 -0.00043 -0.00051 2.00639 D1 -0.27905 -0.00001 0.00094 -0.00012 0.00081 -0.27823 D2 1.84652 -0.00004 0.00116 0.00002 0.00118 1.84770 D3 -2.41982 -0.00001 0.00115 -0.00004 0.00111 -2.41871 D4 2.87701 0.00002 0.00183 0.00081 0.00265 2.87966 D5 -1.28060 -0.00001 0.00205 0.00096 0.00302 -1.27759 D6 0.73624 0.00002 0.00205 0.00090 0.00294 0.73918 D7 0.02492 0.00002 -0.00055 0.00157 0.00103 0.02595 D8 -3.13194 -0.00002 -0.00145 -0.00004 -0.00150 -3.13343 D9 -3.13207 -0.00002 -0.00149 0.00057 -0.00093 -3.13300 D10 -0.00574 -0.00005 -0.00240 -0.00105 -0.00345 -0.00919 D11 0.77639 -0.00001 -0.00161 -0.00251 -0.00412 0.77227 D12 2.91252 -0.00003 -0.00206 -0.00302 -0.00509 2.90743 D13 -1.33549 -0.00002 -0.00207 -0.00333 -0.00540 -1.34089 D14 -1.33653 -0.00003 -0.00197 -0.00325 -0.00521 -1.34175 D15 0.79959 -0.00005 -0.00242 -0.00376 -0.00618 0.79342 D16 2.83477 -0.00004 -0.00243 -0.00407 -0.00650 2.82828 D17 2.92033 0.00002 -0.00190 -0.00220 -0.00410 2.91623 D18 -1.22672 0.00000 -0.00235 -0.00272 -0.00507 -1.23179 D19 0.80845 0.00001 -0.00236 -0.00302 -0.00539 0.80307 D20 -1.04223 0.00006 0.00193 0.00406 0.00599 -1.03624 D21 1.06913 0.00003 0.00243 0.00459 0.00702 1.07616 D22 3.10685 0.00005 0.00229 0.00450 0.00679 3.11365 D23 3.10686 0.00005 0.00229 0.00447 0.00677 3.11363 D24 -1.06496 0.00002 0.00280 0.00501 0.00780 -1.05716 D25 0.97275 0.00004 0.00266 0.00491 0.00757 0.98033 D26 1.06913 0.00003 0.00243 0.00458 0.00701 1.07614 D27 -3.10269 0.00000 0.00294 0.00511 0.00804 -3.09464 D28 -1.06497 0.00002 0.00280 0.00502 0.00781 -1.05716 D29 0.77627 -0.00001 -0.00161 -0.00237 -0.00398 0.77229 D30 2.92021 0.00002 -0.00190 -0.00207 -0.00397 2.91624 D31 -1.33666 -0.00003 -0.00196 -0.00311 -0.00507 -1.34173 D32 -1.33560 -0.00002 -0.00207 -0.00321 -0.00528 -1.34089 D33 0.80834 0.00001 -0.00236 -0.00292 -0.00527 0.80307 D34 2.83465 -0.00004 -0.00242 -0.00395 -0.00637 2.82828 D35 2.91241 -0.00003 -0.00206 -0.00291 -0.00497 2.90743 D36 -1.22684 0.00000 -0.00234 -0.00262 -0.00496 -1.23180 D37 0.79948 -0.00005 -0.00241 -0.00365 -0.00607 0.79341 D38 -0.27893 -0.00001 0.00094 -0.00028 0.00066 -0.27826 D39 2.87701 0.00002 0.00179 0.00124 0.00303 2.88004 D40 -2.41970 -0.00001 0.00115 -0.00019 0.00096 -2.41874 D41 0.73624 0.00002 0.00200 0.00132 0.00332 0.73956 D42 1.84665 -0.00004 0.00116 -0.00014 0.00102 1.84767 D43 -1.28060 0.00000 0.00201 0.00138 0.00339 -1.27721 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.012003 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-3.002340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001032 -1.317260 0.331433 2 6 0 -2.530253 -1.250266 0.040269 3 6 0 -2.004798 0.193833 -0.003668 4 6 0 -2.566120 1.015696 1.164576 5 6 0 -4.102360 1.053071 1.119648 6 6 0 -4.700903 -0.291869 0.827531 7 1 0 -0.900523 0.197110 0.021370 8 1 0 -1.987687 -1.824979 0.820061 9 1 0 -2.309580 -1.757315 -0.919852 10 1 0 -4.467226 -2.278732 0.123082 11 1 0 -2.234613 0.572619 2.123524 12 1 0 -2.160358 2.042744 1.140237 13 1 0 -4.494652 1.443043 2.079678 14 1 0 -4.439120 1.768190 0.339939 15 1 0 -5.766385 -0.375309 1.034803 16 1 0 -2.295867 0.664518 -0.962588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500818 0.000000 3 C 2.525994 1.537354 0.000000 4 C 2.862828 2.529810 1.534710 0.000000 5 C 2.500004 2.990308 2.529802 1.537352 0.000000 6 C 1.336921 2.500005 2.862827 2.525990 1.500816 7 H 3.464478 2.179741 1.104564 2.179728 3.491510 8 H 2.133095 1.110293 2.180465 2.919368 3.583960 9 H 2.149505 1.107983 2.176985 3.478540 3.907927 10 H 1.088658 2.194644 3.491876 3.943624 3.496739 11 H 3.146978 2.783930 2.172841 1.107156 2.174185 12 H 3.915593 3.491513 2.179722 1.104564 2.179736 13 H 3.304436 3.907937 3.478538 2.176987 1.107983 14 H 3.116407 3.583944 2.919347 2.180460 1.110293 15 H 2.120960 3.496741 3.943587 3.491910 2.194640 16 H 2.917109 2.174180 1.107156 2.172831 2.783901 6 7 8 9 10 6 C 0.000000 7 H 3.915594 0.000000 8 H 3.116412 2.430777 0.000000 9 H 3.304437 2.586718 1.770732 0.000000 10 H 2.120962 4.342983 2.615298 2.452554 0.000000 11 H 2.917109 2.517906 2.740158 3.833581 4.137213 12 H 3.464472 2.499082 3.884792 4.325121 5.003138 13 H 2.149496 4.325129 4.307143 4.900409 4.204834 14 H 2.133101 3.884771 4.376175 4.307110 4.052826 15 H 1.088658 5.003131 4.052927 4.204773 2.478320 16 H 3.146967 1.770206 3.077403 2.422249 3.815259 11 12 13 14 15 11 H 0.000000 12 H 1.770207 0.000000 13 H 2.422259 2.586719 0.000000 14 H 3.077404 2.430764 1.770733 0.000000 15 H 3.815402 4.342985 2.452646 2.615159 0.000000 16 H 3.088088 2.517884 3.833555 2.740110 4.137065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667055 1.306791 0.044002 2 6 0 -1.490763 0.054200 0.114558 3 6 0 -0.700873 -1.193713 -0.312340 4 6 0 0.700956 -1.193676 0.312327 5 6 0 1.490756 0.054300 -0.114551 6 6 0 0.666971 1.306834 -0.043934 7 1 0 -1.249264 -2.107763 -0.022787 8 1 0 -1.858601 -0.070393 1.154712 9 1 0 -2.394978 0.158051 -0.517294 10 1 0 -1.236274 2.233847 0.085615 11 1 0 0.615830 -1.218180 1.415933 12 1 0 1.249404 -2.107679 0.022732 13 1 0 2.394976 0.158198 0.517287 14 1 0 1.858582 -0.070246 -1.154715 15 1 0 1.236104 2.233927 -0.085901 16 1 0 -0.615731 -1.218173 -1.415946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118577 4.5404135 2.5448153 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4402869329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000139 -0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618468713404E-02 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 0.9997 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 0.000004654 -0.000136625 0.000003993 2 6 0.000001481 0.000128244 -0.000103345 3 6 -0.000134102 -0.000013885 -0.000026592 4 6 -0.000060698 -0.000119028 0.000026176 5 6 0.000121999 -0.000048511 0.000115947 6 6 -0.000131711 0.000061196 -0.000030252 7 1 0.000054618 -0.000016923 0.000031028 8 1 0.000014433 -0.000030173 0.000068175 9 1 -0.000031947 0.000032256 0.000040906 10 1 0.000091502 0.000029979 -0.000019932 11 1 -0.000008586 0.000018097 -0.000040574 12 1 0.000004727 0.000057366 -0.000030188 13 1 0.000019097 -0.000040217 -0.000040529 14 1 -0.000023776 0.000022960 -0.000068421 15 1 0.000064053 0.000069761 0.000034029 16 1 0.000014256 -0.000014497 0.000039578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136625 RMS 0.000062437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107179 RMS 0.000036435 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.09D-06 DEPred=-3.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 2.4000D+00 9.7615D-02 Trust test= 1.03D+00 RLast= 3.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00304 0.00570 0.00647 0.00790 0.01831 Eigenvalues --- 0.03091 0.03399 0.04203 0.04384 0.05041 Eigenvalues --- 0.05384 0.05854 0.06031 0.07599 0.08162 Eigenvalues --- 0.08182 0.09410 0.09492 0.09550 0.11749 Eigenvalues --- 0.12247 0.14112 0.15998 0.18667 0.19021 Eigenvalues --- 0.21977 0.28630 0.29191 0.30006 0.30708 Eigenvalues --- 0.30841 0.31046 0.31383 0.31390 0.31458 Eigenvalues --- 0.31465 0.31467 0.31474 0.31750 0.32901 Eigenvalues --- 0.39578 0.76329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.38647699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01031 0.02014 -0.02829 -0.00215 Iteration 1 RMS(Cart)= 0.00052262 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83614 -0.00004 -0.00008 -0.00002 -0.00010 2.83604 R2 2.52642 0.00010 -0.00004 0.00009 0.00005 2.52646 R3 2.05727 -0.00006 0.00002 -0.00022 -0.00020 2.05706 R4 2.90518 -0.00011 0.00000 -0.00030 -0.00031 2.90487 R5 2.09815 0.00007 -0.00007 0.00024 0.00017 2.09832 R6 2.09378 -0.00006 0.00004 -0.00015 -0.00011 2.09367 R7 2.90018 -0.00008 -0.00004 -0.00021 -0.00025 2.89993 R8 2.08732 0.00006 0.00000 0.00023 0.00023 2.08755 R9 2.09222 -0.00004 0.00000 -0.00015 -0.00016 2.09206 R10 2.90517 -0.00011 0.00000 -0.00029 -0.00030 2.90488 R11 2.09222 -0.00004 0.00000 -0.00016 -0.00016 2.09206 R12 2.08732 0.00006 0.00000 0.00023 0.00023 2.08756 R13 2.83613 -0.00004 -0.00008 -0.00001 -0.00009 2.83605 R14 2.09379 -0.00006 0.00004 -0.00015 -0.00011 2.09368 R15 2.09815 0.00007 -0.00007 0.00024 0.00017 2.09832 R16 2.05727 -0.00006 0.00002 -0.00022 -0.00020 2.05706 A1 2.15408 -0.00005 0.00004 -0.00020 -0.00016 2.15392 A2 2.00639 -0.00005 -0.00002 -0.00042 -0.00044 2.00595 A3 2.12259 0.00010 -0.00002 0.00061 0.00059 2.12319 A4 1.96322 0.00005 0.00002 0.00032 0.00034 1.96356 A5 1.89603 -0.00003 0.00003 -0.00025 -0.00021 1.89582 A6 1.92076 -0.00002 -0.00003 -0.00012 -0.00015 1.92062 A7 1.91694 -0.00001 -0.00001 -0.00010 -0.00012 1.91683 A8 1.91456 -0.00001 -0.00001 -0.00001 -0.00003 1.91453 A9 1.84876 0.00002 -0.00001 0.00015 0.00015 1.84890 A10 1.93507 0.00000 0.00010 0.00002 0.00012 1.93519 A11 1.92180 0.00000 -0.00006 -0.00022 -0.00028 1.92152 A12 1.91159 0.00000 0.00001 0.00013 0.00014 1.91173 A13 1.92497 -0.00001 -0.00008 -0.00023 -0.00031 1.92466 A14 1.91291 0.00000 0.00000 0.00014 0.00015 1.91306 A15 1.85584 0.00001 0.00002 0.00016 0.00018 1.85602 A16 1.93506 0.00000 0.00010 0.00006 0.00017 1.93522 A17 1.91292 0.00000 0.00000 0.00010 0.00010 1.91302 A18 1.92496 -0.00001 -0.00008 -0.00020 -0.00028 1.92467 A19 1.91160 0.00000 0.00001 0.00010 0.00011 1.91171 A20 1.92179 0.00000 -0.00006 -0.00021 -0.00026 1.92153 A21 1.85584 0.00001 0.00002 0.00015 0.00017 1.85602 A22 1.96322 0.00004 0.00002 0.00035 0.00037 1.96359 A23 1.91457 -0.00001 -0.00001 -0.00004 -0.00005 1.91451 A24 1.91694 0.00000 -0.00001 -0.00009 -0.00010 1.91684 A25 1.92075 -0.00002 -0.00003 -0.00010 -0.00013 1.92062 A26 1.89604 -0.00003 0.00003 -0.00028 -0.00025 1.89579 A27 1.84876 0.00002 -0.00001 0.00015 0.00014 1.84890 A28 2.15408 -0.00005 0.00004 -0.00019 -0.00015 2.15393 A29 2.12259 0.00010 -0.00002 0.00062 0.00060 2.12319 A30 2.00639 -0.00005 -0.00002 -0.00042 -0.00044 2.00595 D1 -0.27823 0.00000 0.00016 -0.00006 0.00010 -0.27814 D2 1.84770 0.00001 0.00018 -0.00015 0.00003 1.84773 D3 -2.41871 0.00000 0.00018 -0.00018 0.00000 -2.41871 D4 2.87966 -0.00001 0.00030 0.00033 0.00063 2.88029 D5 -1.27759 0.00000 0.00032 0.00024 0.00056 -1.27703 D6 0.73918 -0.00001 0.00032 0.00021 0.00053 0.73972 D7 0.02595 -0.00001 -0.00010 -0.00005 -0.00015 0.02580 D8 -3.13343 0.00000 -0.00025 0.00096 0.00071 -3.13272 D9 -3.13300 -0.00001 -0.00025 -0.00047 -0.00072 -3.13372 D10 -0.00919 0.00001 -0.00040 0.00054 0.00014 -0.00906 D11 0.77227 0.00001 -0.00026 -0.00009 -0.00035 0.77191 D12 2.90743 -0.00001 -0.00033 -0.00052 -0.00085 2.90658 D13 -1.34089 0.00000 -0.00033 -0.00037 -0.00071 -1.34160 D14 -1.34175 0.00001 -0.00031 0.00008 -0.00023 -1.34198 D15 0.79342 0.00000 -0.00038 -0.00035 -0.00073 0.79269 D16 2.82828 0.00001 -0.00038 -0.00020 -0.00059 2.82769 D17 2.91623 0.00000 -0.00029 -0.00004 -0.00033 2.91590 D18 -1.23179 -0.00001 -0.00036 -0.00046 -0.00082 -1.23262 D19 0.80307 0.00000 -0.00036 -0.00032 -0.00068 0.80239 D20 -1.03624 0.00000 0.00031 0.00045 0.00077 -1.03547 D21 1.07616 0.00000 0.00039 0.00069 0.00108 1.07724 D22 3.11365 0.00001 0.00037 0.00081 0.00118 3.11483 D23 3.11363 0.00001 0.00037 0.00087 0.00124 3.11487 D24 -1.05716 0.00001 0.00045 0.00111 0.00156 -1.05560 D25 0.98033 0.00002 0.00043 0.00123 0.00166 0.98199 D26 1.07614 0.00000 0.00039 0.00073 0.00112 1.07726 D27 -3.09464 0.00001 0.00047 0.00096 0.00143 -3.09321 D28 -1.05716 0.00001 0.00045 0.00108 0.00153 -1.05562 D29 0.77229 0.00001 -0.00026 -0.00036 -0.00061 0.77168 D30 2.91624 0.00000 -0.00028 -0.00027 -0.00056 2.91568 D31 -1.34173 0.00001 -0.00031 -0.00017 -0.00048 -1.34221 D32 -1.34089 0.00000 -0.00033 -0.00059 -0.00092 -1.34180 D33 0.80307 0.00000 -0.00036 -0.00050 -0.00086 0.80220 D34 2.82828 0.00001 -0.00038 -0.00040 -0.00078 2.82749 D35 2.90743 -0.00001 -0.00033 -0.00071 -0.00104 2.90639 D36 -1.23180 -0.00001 -0.00036 -0.00063 -0.00099 -1.23279 D37 0.79341 0.00000 -0.00038 -0.00053 -0.00090 0.79250 D38 -0.27826 0.00001 0.00015 0.00023 0.00038 -0.27788 D39 2.88004 -0.00001 0.00030 -0.00073 -0.00044 2.87960 D40 -2.41874 0.00000 0.00018 0.00011 0.00028 -2.41845 D41 0.73956 -0.00001 0.00032 -0.00085 -0.00053 0.73903 D42 1.84767 0.00001 0.00018 0.00015 0.00033 1.84800 D43 -1.27721 -0.00001 0.00032 -0.00081 -0.00049 -1.27770 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-3.075502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001254 -1.317282 0.331123 2 6 0 -2.530513 -1.250074 0.040079 3 6 0 -2.004768 0.193756 -0.003539 4 6 0 -2.566202 1.015734 1.164394 5 6 0 -4.102302 1.052795 1.119765 6 6 0 -4.701109 -0.291914 0.827361 7 1 0 -0.900391 0.196494 0.022448 8 1 0 -1.988096 -1.824981 0.819963 9 1 0 -2.309887 -1.756941 -0.920081 10 1 0 -4.466752 -2.279007 0.122942 11 1 0 -2.234324 0.573337 2.123428 12 1 0 -2.160857 2.043058 1.139218 13 1 0 -4.494420 1.442414 2.079942 14 1 0 -4.439279 1.768071 0.340164 15 1 0 -5.766364 -0.374925 1.035406 16 1 0 -2.294956 0.664559 -0.962572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500767 0.000000 3 C 2.526102 1.537191 0.000000 4 C 2.862984 2.529673 1.534576 0.000000 5 C 2.499886 2.989891 2.529706 1.537195 0.000000 6 C 1.336947 2.499874 2.862958 2.526136 1.500771 7 H 3.464412 2.179488 1.104686 2.179477 3.491360 8 H 2.132962 1.110384 2.180305 2.919332 3.583481 9 H 2.149310 1.107924 2.176778 3.478283 3.907472 10 H 1.088550 2.194217 3.491692 3.943605 3.496767 11 H 3.147831 2.784404 2.172733 1.107071 2.174066 12 H 3.915605 3.491342 2.179490 1.104687 2.179497 13 H 3.304164 3.907360 3.478277 2.176766 1.107925 14 H 3.116304 3.583662 2.919493 2.180317 1.110383 15 H 2.121242 3.496755 3.943655 3.491648 2.194220 16 H 2.917669 2.174078 1.107072 2.172758 2.784484 6 7 8 9 10 6 C 0.000000 7 H 3.915595 0.000000 8 H 3.116213 2.430122 0.000000 9 H 3.304209 2.586686 1.770856 0.000000 10 H 2.121241 4.342480 2.614519 2.452043 0.000000 11 H 2.917787 2.517043 2.740726 3.833908 4.137819 12 H 3.464423 2.499150 3.885034 4.324686 5.003020 13 H 2.149319 4.324655 4.306399 4.899815 4.204709 14 H 2.132945 3.885167 4.375902 4.306766 4.052996 15 H 1.088550 5.003029 4.052701 4.204894 2.479337 16 H 3.147741 1.770356 3.077239 2.421919 3.815706 11 12 13 14 15 11 H 0.000000 12 H 1.770352 0.000000 13 H 2.421822 2.586745 0.000000 14 H 3.077214 2.430084 1.770853 0.000000 15 H 3.815534 4.342476 2.451859 2.614756 0.000000 16 H 3.087943 2.517094 3.834004 2.740981 4.138009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666987 1.306961 0.043861 2 6 0 -1.490549 0.054338 0.114458 3 6 0 -0.700999 -1.193703 -0.312110 4 6 0 0.700894 -1.193766 0.312086 5 6 0 1.490571 0.054230 -0.114391 6 6 0 0.667067 1.306910 -0.044053 7 1 0 -1.249475 -2.107507 -0.021474 8 1 0 -1.858334 -0.070041 1.154754 9 1 0 -2.394669 0.158218 -0.517421 10 1 0 -1.236603 2.233624 0.085976 11 1 0 0.616219 -1.219002 1.415625 12 1 0 1.249307 -2.107608 0.021449 13 1 0 2.394565 0.158091 0.517673 14 1 0 1.858571 -0.070207 -1.154604 15 1 0 1.236802 2.233534 -0.085431 16 1 0 -0.616363 -1.218915 -1.415653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116849 4.5411842 2.5448595 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4430278627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000024 0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618502004085E-02 A.U. after 8 cycles NFock= 7 Conv=0.39D-08 -V/T= 0.9997 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 -0.000019815 -0.000072084 0.000057540 2 6 0.000027934 0.000040908 -0.000076983 3 6 -0.000013111 -0.000012411 -0.000026719 4 6 -0.000018824 -0.000009153 0.000027138 5 6 0.000042912 0.000018804 0.000048688 6 6 -0.000060147 -0.000009779 0.000003420 7 1 0.000023064 -0.000002608 -0.000001047 8 1 0.000005740 -0.000025185 0.000038403 9 1 -0.000011322 0.000006715 0.000013803 10 1 0.000013939 0.000015514 -0.000030581 11 1 0.000005031 0.000004913 -0.000006257 12 1 0.000004717 0.000021461 -0.000000543 13 1 0.000000432 -0.000015543 -0.000015212 14 1 -0.000018785 0.000018127 -0.000038489 15 1 0.000012854 0.000017858 -0.000001824 16 1 0.000005382 0.000002463 0.000008661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076983 RMS 0.000027388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044402 RMS 0.000012904 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -3.33D-07 DEPred=-3.08D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.55D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00275 0.00625 0.00696 0.00812 0.01903 Eigenvalues --- 0.03090 0.03254 0.04203 0.04428 0.05041 Eigenvalues --- 0.05393 0.05853 0.05966 0.07657 0.08163 Eigenvalues --- 0.08183 0.09412 0.09434 0.09509 0.11749 Eigenvalues --- 0.12243 0.12733 0.15998 0.18540 0.18673 Eigenvalues --- 0.21977 0.28327 0.29192 0.29540 0.30360 Eigenvalues --- 0.30841 0.30939 0.31383 0.31391 0.31446 Eigenvalues --- 0.31465 0.31467 0.31474 0.31511 0.31868 Eigenvalues --- 0.42839 0.75595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.14136780D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15875 -0.10041 -0.08592 0.02435 0.00322 Iteration 1 RMS(Cart)= 0.00041334 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83604 0.00003 0.00011 -0.00003 0.00008 2.83612 R2 2.52646 0.00004 -0.00001 0.00004 0.00003 2.52649 R3 2.05706 -0.00001 -0.00005 -0.00008 -0.00013 2.05693 R4 2.90487 0.00000 -0.00002 -0.00007 -0.00009 2.90478 R5 2.09832 0.00004 0.00007 0.00012 0.00019 2.09851 R6 2.09367 -0.00002 -0.00001 -0.00007 -0.00008 2.09359 R7 2.89993 0.00002 0.00001 -0.00002 -0.00001 2.89992 R8 2.08755 0.00002 0.00008 0.00009 0.00016 2.08772 R9 2.09206 -0.00001 -0.00003 -0.00005 -0.00009 2.09197 R10 2.90488 0.00000 -0.00002 -0.00009 -0.00011 2.90477 R11 2.09206 -0.00001 -0.00003 -0.00005 -0.00008 2.09198 R12 2.08756 0.00002 0.00008 0.00008 0.00016 2.08772 R13 2.83605 0.00003 0.00011 -0.00005 0.00006 2.83610 R14 2.09368 -0.00002 -0.00001 -0.00008 -0.00009 2.09359 R15 2.09832 0.00004 0.00007 0.00013 0.00019 2.09851 R16 2.05706 -0.00001 -0.00005 -0.00008 -0.00013 2.05693 A1 2.15392 -0.00001 -0.00005 -0.00004 -0.00008 2.15384 A2 2.00595 -0.00001 -0.00009 -0.00016 -0.00026 2.00570 A3 2.12319 0.00002 0.00014 0.00023 0.00037 2.12355 A4 1.96356 0.00002 0.00010 0.00019 0.00029 1.96385 A5 1.89582 -0.00002 -0.00003 -0.00028 -0.00030 1.89551 A6 1.92062 -0.00001 0.00000 -0.00010 -0.00010 1.92052 A7 1.91683 0.00001 -0.00006 0.00005 0.00000 1.91682 A8 1.91453 0.00000 -0.00003 0.00004 0.00001 1.91454 A9 1.84890 0.00001 0.00001 0.00009 0.00009 1.84900 A10 1.93519 0.00000 0.00003 0.00009 0.00012 1.93531 A11 1.92152 0.00000 -0.00005 -0.00007 -0.00012 1.92141 A12 1.91173 0.00000 0.00000 0.00007 0.00007 1.91180 A13 1.92466 0.00000 -0.00005 -0.00003 -0.00008 1.92457 A14 1.91306 0.00000 0.00004 -0.00007 -0.00002 1.91303 A15 1.85602 0.00000 0.00003 0.00001 0.00004 1.85606 A16 1.93522 0.00000 0.00004 -0.00003 0.00001 1.93523 A17 1.91302 0.00000 0.00004 0.00006 0.00009 1.91311 A18 1.92467 0.00000 -0.00005 -0.00010 -0.00015 1.92453 A19 1.91171 0.00000 0.00000 0.00014 0.00014 1.91185 A20 1.92153 0.00000 -0.00005 -0.00010 -0.00015 1.92139 A21 1.85602 0.00000 0.00002 0.00003 0.00006 1.85607 A22 1.96359 0.00002 0.00011 0.00009 0.00020 1.96379 A23 1.91451 0.00000 -0.00004 0.00011 0.00008 1.91459 A24 1.91684 0.00000 -0.00005 0.00001 -0.00004 1.91679 A25 1.92062 -0.00001 0.00000 -0.00014 -0.00013 1.92049 A26 1.89579 -0.00001 -0.00003 -0.00018 -0.00022 1.89557 A27 1.84890 0.00001 0.00001 0.00010 0.00011 1.84901 A28 2.15393 -0.00001 -0.00005 -0.00007 -0.00012 2.15381 A29 2.12319 0.00002 0.00014 0.00022 0.00036 2.12355 A30 2.00595 -0.00001 -0.00009 -0.00017 -0.00026 2.00569 D1 -0.27814 0.00001 -0.00004 0.00055 0.00051 -0.27763 D2 1.84773 0.00001 -0.00006 0.00055 0.00048 1.84821 D3 -2.41871 0.00000 -0.00007 0.00044 0.00037 -2.41834 D4 2.88029 -0.00001 0.00004 -0.00142 -0.00138 2.87891 D5 -1.27703 -0.00001 0.00002 -0.00142 -0.00141 -1.27844 D6 0.73972 -0.00001 0.00001 -0.00153 -0.00152 0.73820 D7 0.02580 -0.00001 0.00008 -0.00018 -0.00010 0.02570 D8 -3.13272 -0.00001 0.00018 -0.00176 -0.00158 -3.13430 D9 -3.13372 0.00001 0.00000 0.00191 0.00191 -3.13181 D10 -0.00906 0.00001 0.00010 0.00033 0.00043 -0.00863 D11 0.77191 0.00000 -0.00009 -0.00053 -0.00063 0.77129 D12 2.90658 0.00000 -0.00017 -0.00056 -0.00073 2.90585 D13 -1.34160 0.00000 -0.00017 -0.00055 -0.00072 -1.34232 D14 -1.34198 0.00000 -0.00009 -0.00034 -0.00043 -1.34241 D15 0.79269 0.00001 -0.00017 -0.00037 -0.00054 0.79215 D16 2.82769 0.00001 -0.00016 -0.00036 -0.00052 2.82717 D17 2.91590 0.00000 -0.00005 -0.00050 -0.00054 2.91536 D18 -1.23262 0.00000 -0.00013 -0.00053 -0.00065 -1.23327 D19 0.80239 0.00000 -0.00012 -0.00051 -0.00063 0.80175 D20 -1.03547 0.00000 0.00022 0.00025 0.00048 -1.03500 D21 1.07724 0.00001 0.00027 0.00045 0.00072 1.07796 D22 3.11483 0.00000 0.00029 0.00046 0.00076 3.11558 D23 3.11487 0.00000 0.00030 0.00030 0.00061 3.11548 D24 -1.05560 0.00000 0.00035 0.00050 0.00085 -1.05476 D25 0.98199 0.00000 0.00037 0.00051 0.00088 0.98287 D26 1.07726 0.00000 0.00028 0.00035 0.00062 1.07789 D27 -3.09321 0.00001 0.00032 0.00054 0.00087 -3.09235 D28 -1.05562 0.00000 0.00034 0.00056 0.00090 -1.05472 D29 0.77168 0.00000 -0.00013 0.00018 0.00005 0.77173 D30 2.91568 0.00000 -0.00008 0.00015 0.00007 2.91576 D31 -1.34221 0.00001 -0.00012 0.00034 0.00022 -1.34199 D32 -1.34180 0.00000 -0.00020 0.00004 -0.00016 -1.34196 D33 0.80220 0.00000 -0.00014 0.00001 -0.00014 0.80206 D34 2.82749 0.00001 -0.00019 0.00020 0.00001 2.82750 D35 2.90639 0.00000 -0.00020 -0.00003 -0.00023 2.90617 D36 -1.23279 0.00000 -0.00015 -0.00006 -0.00020 -1.23299 D37 0.79250 0.00000 -0.00019 0.00014 -0.00006 0.79245 D38 -0.27788 0.00000 -0.00001 -0.00022 -0.00023 -0.27811 D39 2.87960 0.00000 -0.00010 0.00126 0.00116 2.88076 D40 -2.41845 -0.00001 -0.00004 -0.00033 -0.00037 -2.41882 D41 0.73903 0.00000 -0.00013 0.00115 0.00101 0.74004 D42 1.84800 0.00000 -0.00003 -0.00028 -0.00030 1.84770 D43 -1.27770 0.00001 -0.00012 0.00121 0.00108 -1.27662 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-1.094412D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3369 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1104 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1071 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4106 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9326 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.6496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5035 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6222 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0432 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.826 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.6947 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9344 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8782 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0952 -DE/DX = 0.0 ! ! A12 A(2,3,16) 109.5343 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2747 -DE/DX = 0.0 ! ! A14 A(4,3,16) 109.61 -DE/DX = 0.0 ! ! A15 A(7,3,16) 106.3422 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8801 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.6081 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.2757 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.5331 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.0956 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.3419 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5053 -DE/DX = 0.0 ! ! A23 A(4,5,13) 109.6934 -DE/DX = 0.0 ! ! A24 A(4,5,14) 109.8267 -DE/DX = 0.0 ! ! A25 A(6,5,13) 110.0436 -DE/DX = 0.0 ! ! A26 A(6,5,14) 108.6208 -DE/DX = 0.0 ! ! A27 A(13,5,14) 105.9341 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4114 -DE/DX = 0.0 ! ! A29 A(1,6,15) 121.6496 -DE/DX = 0.0 ! ! A30 A(5,6,15) 114.9326 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.936 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 105.8671 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -138.5818 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 165.0284 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -73.1684 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 42.3827 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4783 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -179.4915 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -179.549 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) -0.5189 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.2274 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 166.5347 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -76.8681 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -76.8897 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.4177 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 162.0148 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 167.069 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.6236 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 45.9735 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -59.3283 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 61.7211 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 178.4665 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 178.4689 -DE/DX = 0.0 ! ! D24 D(7,3,4,11) -60.4817 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 56.2637 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 61.7225 -DE/DX = 0.0 ! ! D27 D(16,3,4,11) -177.2281 -DE/DX = 0.0 ! ! D28 D(16,3,4,12) -60.4827 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.2139 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 167.0564 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -76.903 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -76.8797 -DE/DX = 0.0 ! ! D33 D(11,4,5,13) 45.9628 -DE/DX = 0.0 ! ! D34 D(11,4,5,14) 162.0034 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) 166.5241 -DE/DX = 0.0 ! ! D36 D(12,4,5,13) -70.6335 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 45.4072 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9215 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) 164.9889 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -138.5672 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 42.3433 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 105.8827 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -73.2069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001254 -1.317282 0.331123 2 6 0 -2.530513 -1.250074 0.040079 3 6 0 -2.004768 0.193756 -0.003539 4 6 0 -2.566202 1.015734 1.164394 5 6 0 -4.102302 1.052795 1.119765 6 6 0 -4.701109 -0.291914 0.827361 7 1 0 -0.900391 0.196494 0.022448 8 1 0 -1.988096 -1.824981 0.819963 9 1 0 -2.309887 -1.756941 -0.920081 10 1 0 -4.466752 -2.279007 0.122942 11 1 0 -2.234324 0.573337 2.123428 12 1 0 -2.160857 2.043058 1.139218 13 1 0 -4.494420 1.442414 2.079942 14 1 0 -4.439279 1.768071 0.340164 15 1 0 -5.766364 -0.374925 1.035406 16 1 0 -2.294956 0.664559 -0.962572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500767 0.000000 3 C 2.526102 1.537191 0.000000 4 C 2.862984 2.529673 1.534576 0.000000 5 C 2.499886 2.989891 2.529706 1.537195 0.000000 6 C 1.336947 2.499874 2.862958 2.526136 1.500771 7 H 3.464412 2.179488 1.104686 2.179477 3.491360 8 H 2.132962 1.110384 2.180305 2.919332 3.583481 9 H 2.149310 1.107924 2.176778 3.478283 3.907472 10 H 1.088550 2.194217 3.491692 3.943605 3.496767 11 H 3.147831 2.784404 2.172733 1.107071 2.174066 12 H 3.915605 3.491342 2.179490 1.104687 2.179497 13 H 3.304164 3.907360 3.478277 2.176766 1.107925 14 H 3.116304 3.583662 2.919493 2.180317 1.110383 15 H 2.121242 3.496755 3.943655 3.491648 2.194220 16 H 2.917669 2.174078 1.107072 2.172758 2.784484 6 7 8 9 10 6 C 0.000000 7 H 3.915595 0.000000 8 H 3.116213 2.430122 0.000000 9 H 3.304209 2.586686 1.770856 0.000000 10 H 2.121241 4.342480 2.614519 2.452043 0.000000 11 H 2.917787 2.517043 2.740726 3.833908 4.137819 12 H 3.464423 2.499150 3.885034 4.324686 5.003020 13 H 2.149319 4.324655 4.306399 4.899815 4.204709 14 H 2.132945 3.885167 4.375902 4.306766 4.052996 15 H 1.088550 5.003029 4.052701 4.204894 2.479337 16 H 3.147741 1.770356 3.077239 2.421919 3.815706 11 12 13 14 15 11 H 0.000000 12 H 1.770352 0.000000 13 H 2.421822 2.586745 0.000000 14 H 3.077214 2.430084 1.770853 0.000000 15 H 3.815534 4.342476 2.451859 2.614756 0.000000 16 H 3.087943 2.517094 3.834004 2.740981 4.138009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666987 1.306961 0.043861 2 6 0 -1.490549 0.054338 0.114458 3 6 0 -0.700999 -1.193703 -0.312110 4 6 0 0.700894 -1.193766 0.312086 5 6 0 1.490571 0.054230 -0.114391 6 6 0 0.667067 1.306910 -0.044053 7 1 0 -1.249475 -2.107507 -0.021474 8 1 0 -1.858334 -0.070041 1.154754 9 1 0 -2.394669 0.158218 -0.517421 10 1 0 -1.236603 2.233624 0.085976 11 1 0 0.616219 -1.219002 1.415625 12 1 0 1.249307 -2.107608 0.021449 13 1 0 2.394565 0.158091 0.517673 14 1 0 1.858571 -0.070207 -1.154604 15 1 0 1.236802 2.233534 -0.085431 16 1 0 -0.616363 -1.218915 -1.415653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116849 4.5411842 2.5448595 ********************************************************************** 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) Virtual (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 -- -1.07421 -0.94994 -0.94373 -0.78957 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61395 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245270 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156637 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860947 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867457 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867977 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867554 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877966 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867458 0.000000 0.000000 0.000000 14 H 0.000000 0.860946 0.000000 0.000000 15 H 0.000000 0.000000 0.867976 0.000000 16 H 0.000000 0.000000 0.000000 0.867547 Mulliken charges: 1 1 C -0.156636 2 C -0.256198 3 C -0.245267 4 C -0.245270 5 C -0.256198 6 C -0.156637 7 H 0.122032 8 H 0.139053 9 H 0.132543 10 H 0.132023 11 H 0.132446 12 H 0.122034 13 H 0.132542 14 H 0.139054 15 H 0.132024 16 H 0.132453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024613 2 C 0.015399 3 C 0.009218 4 C 0.009210 5 C 0.015399 6 C -0.024613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3716 Z= 0.0007 Tot= 0.3716 N-N= 1.464430278627D+02 E-N=-2.509606788453D+02 KE=-2.116785643286D+01 1\1\GINC-CX1-102-15-3\FOpt\RPM6\ZDO\C6H10\SCAN-USER-1\30-Oct-2017\0\\# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Re quired\\0,1\C,-4.0012540156,-1.3172822968,0.3311232304\C,-2.5305132339 ,-1.2500739882,0.0400785764\C,-2.0047679229,0.1937559752,-0.0035393687 \C,-2.5662023666,1.0157338248,1.1643937358\C,-4.1023023094,1.052794873 5,1.1197650742\C,-4.7011091629,-0.2919144963,0.827361245\H,-0.90039107 65,0.1964938169,0.0224481548\H,-1.9880963625,-1.8249805481,0.819962774 2\H,-2.3098869969,-1.7569405785,-0.9200805381\H,-4.4667516657,-2.27900 65315,0.1229424652\H,-2.2343242102,0.5733373578,2.123428393\H,-2.16085 73551,2.0430578105,1.1392183717\H,-4.4944203738,1.4424136864,2.0799415 856\H,-4.4392786167,1.7680708553,0.3401637492\H,-5.7663642917,-0.37492 47495,1.0354060778\H,-2.2949561195,0.6645592286,-0.9625715265\\Version =ES64L-G09RevD.01\State=1-A\HF=-0.006185\RMSD=3.924e-09\RMSF=2.739e-05 \Dipole=0.1208339,0.0823232,0.0003321\PG=C01 [X(C6H10)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 20.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 30 12:10:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.0012540156,-1.3172822968,0.3311232304 C,0,-2.5305132339,-1.2500739882,0.0400785764 C,0,-2.0047679229,0.1937559752,-0.0035393687 C,0,-2.5662023666,1.0157338248,1.1643937358 C,0,-4.1023023094,1.0527948735,1.1197650742 C,0,-4.7011091629,-0.2919144963,0.827361245 H,0,-0.9003910765,0.1964938169,0.0224481548 H,0,-1.9880963625,-1.8249805481,0.8199627742 H,0,-2.3098869969,-1.7569405785,-0.9200805381 H,0,-4.4667516657,-2.2790065315,0.1229424652 H,0,-2.2343242102,0.5733373578,2.123428393 H,0,-2.1608573551,2.0430578105,1.1392183717 H,0,-4.4944203738,1.4424136864,2.0799415856 H,0,-4.4392786167,1.7680708553,0.3401637492 H,0,-5.7663642917,-0.3749247495,1.0354060778 H,0,-2.2949561195,0.6645592286,-0.9625715265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3369 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1104 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1079 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5346 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1047 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1104 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4106 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.9326 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 121.6496 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.5035 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.6222 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.0432 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.826 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.6947 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 105.9344 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8782 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 110.0952 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 109.5343 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.2747 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 109.61 calculate D2E/DX2 analytically ! ! A15 A(7,3,16) 106.3422 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.8801 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 109.6081 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 110.2757 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 109.5331 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 110.0956 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 106.3419 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5053 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 109.6934 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 109.8267 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 110.0436 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 108.6208 calculate D2E/DX2 analytically ! ! A27 A(13,5,14) 105.9341 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4114 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 121.6496 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 114.9326 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -15.936 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 105.8671 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -138.5818 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 165.0284 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -73.1684 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 42.3827 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.4783 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -179.4915 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -179.549 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,15) -0.5189 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 44.2274 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 166.5347 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -76.8681 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -76.8897 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 45.4177 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 162.0148 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 167.069 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -70.6236 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,16) 45.9735 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -59.3283 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 61.7211 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 178.4665 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 178.4689 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,11) -60.4817 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,12) 56.2637 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,5) 61.7225 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,11) -177.2281 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,12) -60.4827 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 44.2139 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) 167.0564 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,14) -76.903 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -76.8797 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,13) 45.9628 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,14) 162.0034 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,6) 166.5241 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,13) -70.6335 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 45.4072 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -15.9215 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,15) 164.9889 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) -138.5672 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,15) 42.3433 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 105.8827 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -73.2069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001254 -1.317282 0.331123 2 6 0 -2.530513 -1.250074 0.040079 3 6 0 -2.004768 0.193756 -0.003539 4 6 0 -2.566202 1.015734 1.164394 5 6 0 -4.102302 1.052795 1.119765 6 6 0 -4.701109 -0.291914 0.827361 7 1 0 -0.900391 0.196494 0.022448 8 1 0 -1.988096 -1.824981 0.819963 9 1 0 -2.309887 -1.756941 -0.920081 10 1 0 -4.466752 -2.279007 0.122942 11 1 0 -2.234324 0.573337 2.123428 12 1 0 -2.160857 2.043058 1.139218 13 1 0 -4.494420 1.442414 2.079942 14 1 0 -4.439279 1.768071 0.340164 15 1 0 -5.766364 -0.374925 1.035406 16 1 0 -2.294956 0.664559 -0.962572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500767 0.000000 3 C 2.526102 1.537191 0.000000 4 C 2.862984 2.529673 1.534576 0.000000 5 C 2.499886 2.989891 2.529706 1.537195 0.000000 6 C 1.336947 2.499874 2.862958 2.526136 1.500771 7 H 3.464412 2.179488 1.104686 2.179477 3.491360 8 H 2.132962 1.110384 2.180305 2.919332 3.583481 9 H 2.149310 1.107924 2.176778 3.478283 3.907472 10 H 1.088550 2.194217 3.491692 3.943605 3.496767 11 H 3.147831 2.784404 2.172733 1.107071 2.174066 12 H 3.915605 3.491342 2.179490 1.104687 2.179497 13 H 3.304164 3.907360 3.478277 2.176766 1.107925 14 H 3.116304 3.583662 2.919493 2.180317 1.110383 15 H 2.121242 3.496755 3.943655 3.491648 2.194220 16 H 2.917669 2.174078 1.107072 2.172758 2.784484 6 7 8 9 10 6 C 0.000000 7 H 3.915595 0.000000 8 H 3.116213 2.430122 0.000000 9 H 3.304209 2.586686 1.770856 0.000000 10 H 2.121241 4.342480 2.614519 2.452043 0.000000 11 H 2.917787 2.517043 2.740726 3.833908 4.137819 12 H 3.464423 2.499150 3.885034 4.324686 5.003020 13 H 2.149319 4.324655 4.306399 4.899815 4.204709 14 H 2.132945 3.885167 4.375902 4.306766 4.052996 15 H 1.088550 5.003029 4.052701 4.204894 2.479337 16 H 3.147741 1.770356 3.077239 2.421919 3.815706 11 12 13 14 15 11 H 0.000000 12 H 1.770352 0.000000 13 H 2.421822 2.586745 0.000000 14 H 3.077214 2.430084 1.770853 0.000000 15 H 3.815534 4.342476 2.451859 2.614756 0.000000 16 H 3.087943 2.517094 3.834004 2.740981 4.138009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666987 1.306961 0.043861 2 6 0 -1.490549 0.054338 0.114458 3 6 0 -0.700999 -1.193703 -0.312110 4 6 0 0.700894 -1.193766 0.312086 5 6 0 1.490571 0.054230 -0.114391 6 6 0 0.667067 1.306910 -0.044053 7 1 0 -1.249475 -2.107507 -0.021474 8 1 0 -1.858334 -0.070041 1.154754 9 1 0 -2.394669 0.158218 -0.517421 10 1 0 -1.236603 2.233624 0.085976 11 1 0 0.616219 -1.219002 1.415625 12 1 0 1.249307 -2.107608 0.021449 13 1 0 2.394565 0.158091 0.517673 14 1 0 1.858571 -0.070207 -1.154604 15 1 0 1.236802 2.233534 -0.085431 16 1 0 -0.616363 -1.218915 -1.415653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116849 4.5411842 2.5448595 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4430278627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618502004065E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.07421 -0.94994 -0.94373 -0.78957 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61395 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245270 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156637 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860947 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867457 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867977 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867554 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877966 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867458 0.000000 0.000000 0.000000 14 H 0.000000 0.860946 0.000000 0.000000 15 H 0.000000 0.000000 0.867976 0.000000 16 H 0.000000 0.000000 0.000000 0.867547 Mulliken charges: 1 1 C -0.156636 2 C -0.256198 3 C -0.245267 4 C -0.245270 5 C -0.256198 6 C -0.156637 7 H 0.122032 8 H 0.139053 9 H 0.132543 10 H 0.132023 11 H 0.132446 12 H 0.122034 13 H 0.132542 14 H 0.139054 15 H 0.132024 16 H 0.132453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024613 2 C 0.015399 3 C 0.009218 4 C 0.009210 5 C 0.015399 6 C -0.024613 APT charges: 1 1 C -0.129086 2 C -0.292183 3 C -0.217293 4 C -0.217299 5 C -0.292185 6 C -0.129090 7 H 0.113934 8 H 0.132886 9 H 0.134537 10 H 0.139645 11 H 0.117541 12 H 0.113938 13 H 0.134529 14 H 0.132900 15 H 0.139647 16 H 0.117552 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010558 2 C -0.024760 3 C 0.014192 4 C 0.014180 5 C -0.024756 6 C 0.010557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3716 Z= 0.0007 Tot= 0.3716 N-N= 1.464430278627D+02 E-N=-2.509606788389D+02 KE=-2.116785643483D+01 Exact polarizability: 59.571 -0.001 39.688 -2.189 0.002 28.850 Approx polarizability: 42.264 -0.001 26.398 -1.780 0.001 20.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2163 -4.8806 -3.8435 0.0073 0.0089 0.0830 Low frequencies --- 119.2382 243.5525 343.2610 Diagonal vibrational polarizability: 3.6316007 1.9682571 6.5560486 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.2382 243.5525 343.2610 Red. masses -- 1.7420 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8595 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 2 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 3 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 4 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 5 6 0.02 0.01 0.14 0.01 0.04 0.05 0.05 0.01 0.04 6 6 -0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 7 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 0.01 0.01 0.05 8 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.17 9 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 10 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 11 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 12 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 13 1 -0.15 0.05 0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 14 1 0.30 0.02 0.24 0.12 0.15 0.08 0.35 -0.07 0.17 15 1 -0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 16 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 4 5 6 A A A Frequencies -- 469.4451 480.1098 672.2030 Red. masses -- 2.7732 4.2419 1.7015 Frc consts -- 0.3601 0.5761 0.4530 IR Inten -- 7.2784 0.2504 43.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 2 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 3 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 4 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 5 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 6 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 7 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 8 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 9 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 10 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 11 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 12 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 13 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 14 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 15 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 16 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.02 7 8 9 A A A Frequencies -- 764.0014 806.1513 918.5199 Red. masses -- 1.3110 1.3468 2.3144 Frc consts -- 0.4508 0.5157 1.1504 IR Inten -- 31.3206 6.5454 18.4933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 2 6 0.03 0.02 0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 3 6 0.01 -0.01 -0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 4 6 0.01 0.01 -0.05 0.01 0.04 0.05 -0.09 0.13 0.04 5 6 0.03 -0.02 0.03 0.04 0.01 0.09 0.12 0.02 0.01 6 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 7 1 0.03 0.04 0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 8 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 -0.01 0.07 -0.03 9 1 0.13 0.08 -0.11 -0.25 0.03 0.27 0.23 -0.03 -0.17 10 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 11 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 12 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 13 1 0.13 -0.08 -0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 14 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 15 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 16 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.2069 942.4547 960.7636 Red. masses -- 1.6652 1.5033 1.9399 Frc consts -- 0.8471 0.7867 1.0550 IR Inten -- 5.9408 4.4466 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 3 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 4 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 5 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 6 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 7 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 8 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 9 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 10 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 11 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 12 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 13 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 14 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 15 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 16 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 13 14 15 A A A Frequencies -- 995.0760 1027.9990 1071.6918 Red. masses -- 1.9158 2.1207 2.0041 Frc consts -- 1.1177 1.3204 1.3562 IR Inten -- 15.7919 9.1513 0.9122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 2 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 3 6 -0.05 0.10 0.02 0.06 0.01 0.03 0.02 0.02 0.12 4 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 5 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 7 1 -0.41 0.30 0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 8 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 9 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 10 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 11 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 12 1 -0.41 -0.30 0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 13 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 14 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 15 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 16 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 16 17 18 A A A Frequencies -- 1108.8494 1122.2472 1156.1696 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8110 0.9134 0.9016 IR Inten -- 4.2301 1.7862 0.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 2 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 3 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 4 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 5 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 6 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 7 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 8 1 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 9 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 10 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 11 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 12 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 13 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 14 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 15 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 16 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 19 20 21 A A A Frequencies -- 1168.7633 1184.4630 1193.2717 Red. masses -- 1.2399 1.4385 1.3885 Frc consts -- 0.9979 1.1890 1.1648 IR Inten -- 0.1138 1.4598 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 2 6 -0.01 0.04 0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 3 6 0.05 -0.04 -0.05 -0.08 0.02 -0.10 0.03 -0.06 -0.06 4 6 -0.05 -0.04 0.05 0.08 0.01 0.11 0.03 0.06 -0.06 5 6 0.01 0.04 -0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 6 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 7 1 0.42 -0.23 0.07 -0.04 0.04 0.04 -0.07 0.02 -0.04 8 1 0.02 0.27 0.05 -0.07 0.49 0.04 -0.04 0.46 0.08 9 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 10 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 11 1 0.15 -0.04 0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 12 1 -0.42 -0.23 -0.07 0.04 0.04 -0.04 -0.07 -0.02 -0.04 13 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 14 1 -0.02 0.27 -0.05 0.07 0.49 -0.04 -0.04 -0.46 0.08 15 1 -0.34 0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 16 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0378 1268.1495 1269.7102 Red. masses -- 1.0651 1.0976 1.1223 Frc consts -- 0.9433 1.0400 1.0660 IR Inten -- 0.9927 58.7038 0.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 3 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.07 8 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 0.45 -0.04 0.18 9 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.41 0.25 0.04 -0.41 10 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 11 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 12 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.07 13 1 0.01 -0.31 0.03 -0.26 0.04 0.41 -0.25 0.04 0.41 14 1 0.03 -0.23 0.06 -0.46 -0.03 -0.18 -0.45 -0.04 -0.18 15 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 16 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.5572 1288.9980 1293.2490 Red. masses -- 2.0698 1.1013 1.2395 Frc consts -- 2.0092 1.0781 1.2215 IR Inten -- 0.0499 19.3842 8.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 2 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 3 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 4 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 5 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 7 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 8 1 -0.07 -0.04 -0.04 0.07 -0.02 0.02 0.06 0.10 0.04 9 1 -0.10 0.09 0.12 0.05 -0.02 -0.07 0.03 0.10 -0.04 10 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 11 1 0.33 0.25 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 12 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 13 1 0.10 0.09 -0.12 -0.05 -0.02 0.07 0.03 -0.10 -0.04 14 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 15 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 16 1 -0.33 0.25 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 28 29 30 A A A Frequencies -- 1308.1454 1323.8426 1344.8665 Red. masses -- 1.8230 1.2996 1.7435 Frc consts -- 1.8380 1.3419 1.8579 IR Inten -- 11.6730 4.0220 25.1682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 2 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 3 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 4 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 5 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 6 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 7 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 8 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 9 1 -0.01 -0.21 -0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 10 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 11 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 12 1 -0.28 -0.04 -0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 13 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 14 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 15 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 16 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.4755 1801.2386 2663.7548 Red. masses -- 2.0069 9.2608 1.0776 Frc consts -- 2.1693 17.7028 4.5051 IR Inten -- 1.0700 0.6475 1.3130 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 2 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 -0.04 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 5 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 0.04 6 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 1 -0.31 0.18 0.00 -0.03 0.02 0.01 0.14 0.23 -0.06 8 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 -0.15 -0.05 0.38 9 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 0.29 -0.03 0.18 10 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 11 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.37 12 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 -0.14 0.23 0.06 13 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 -0.29 -0.03 -0.18 14 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 0.15 -0.05 -0.38 15 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 16 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.37 34 35 36 A A A Frequencies -- 2665.6906 2678.0760 2686.6218 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5228 4.5902 4.6343 IR Inten -- 26.5200 10.3163 77.7501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 0.01 -0.01 0.02 3 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 4 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 5 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.17 -0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 8 1 -0.18 -0.06 0.44 0.12 0.04 -0.29 0.08 0.02 -0.17 9 1 0.35 -0.03 0.22 -0.28 0.03 -0.18 -0.21 0.02 -0.13 10 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 11 1 0.01 0.01 -0.23 -0.02 -0.03 0.39 0.02 0.03 -0.39 12 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 13 1 0.35 0.03 0.22 0.28 0.03 0.18 -0.21 -0.02 -0.13 14 1 -0.18 0.06 0.44 -0.12 0.04 0.29 0.08 -0.02 -0.17 15 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.01 -0.01 -0.23 0.02 -0.03 -0.39 0.02 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.7431 2740.1818 2743.7881 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6289 4.6408 4.6339 IR Inten -- 57.4356 2.5808 25.3736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 5 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.09 -0.03 -0.02 -0.04 0.01 -0.27 -0.44 0.15 8 1 0.15 0.06 -0.44 -0.15 -0.06 0.45 0.01 0.00 -0.04 9 1 0.41 -0.05 0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 10 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 11 1 0.00 0.00 0.05 0.00 0.00 -0.01 -0.04 0.00 0.46 12 1 0.05 -0.09 -0.03 0.02 -0.04 -0.01 0.27 -0.44 -0.15 13 1 0.41 0.05 0.30 0.41 0.05 0.30 0.00 0.00 0.00 14 1 0.15 -0.06 -0.44 0.15 -0.06 -0.45 -0.01 0.00 0.04 15 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 16 1 0.00 0.00 0.05 0.00 0.00 0.01 0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.6964 2747.7646 2759.4602 Red. masses -- 1.0666 1.0549 1.0771 Frc consts -- 4.7374 4.6926 4.8322 IR Inten -- 83.9646 25.2096 48.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 3 6 0.00 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 6 6 0.03 0.04 0.00 0.01 0.01 0.00 0.03 0.05 0.00 7 1 -0.06 -0.10 0.04 0.21 0.35 -0.12 0.01 0.02 -0.01 8 1 0.00 0.00 0.01 -0.04 -0.01 0.10 0.02 0.01 -0.06 9 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 0.08 -0.01 0.05 10 1 -0.36 0.57 0.03 -0.10 0.16 0.01 0.37 -0.59 -0.03 11 1 0.01 0.00 -0.15 -0.04 -0.01 0.51 0.00 0.00 -0.02 12 1 -0.06 0.10 0.04 0.21 -0.35 -0.12 -0.01 0.02 0.01 13 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 -0.08 -0.01 -0.05 14 1 0.00 0.00 0.01 -0.04 0.01 0.10 -0.02 0.01 0.06 15 1 -0.36 -0.57 0.03 -0.10 -0.16 0.01 -0.37 -0.59 0.03 16 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.03521 397.41643 709.17126 X 1.00000 0.00001 -0.00246 Y -0.00001 1.00000 0.00001 Z 0.00246 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22612 0.21794 0.12213 Rotational constants (GHZ): 4.71168 4.54118 2.54486 Zero-point vibrational energy 356543.9 (Joules/Mol) 85.21604 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.56 350.42 493.88 675.43 690.77 (Kelvin) 967.15 1099.23 1159.87 1321.54 1336.92 1355.98 1382.32 1431.69 1479.06 1541.92 1595.38 1614.66 1663.47 1681.59 1704.18 1716.85 1763.99 1824.58 1826.83 1846.75 1854.58 1860.69 1882.13 1904.71 1934.96 1948.79 2591.58 3832.54 3835.33 3853.15 3865.44 3940.44 3942.51 3947.69 3950.44 3953.42 3970.24 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.632 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725146D-49 -49.139575 -113.148052 Total V=0 0.210931D+14 13.324140 30.679967 Vib (Bot) 0.210942D-61 -61.675836 -142.013861 Vib (Bot) 1 0.171416D+01 0.234052 0.538924 Vib (Bot) 2 0.803775D+00 -0.094865 -0.218436 Vib (Bot) 3 0.539826D+00 -0.267747 -0.616509 Vib (Bot) 4 0.359474D+00 -0.444333 -1.023115 Vib (Bot) 5 0.348318D+00 -0.458024 -1.054639 Vib (V=0) 0.613591D+01 0.787879 1.814158 Vib (V=0) 1 0.228560D+01 0.358999 0.826626 Vib (V=0) 2 0.144660D+01 0.160349 0.369217 Vib (V=0) 3 0.123581D+01 0.091951 0.211724 Vib (V=0) 4 0.111581D+01 0.047590 0.109580 Vib (V=0) 5 0.110936D+01 0.045074 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117615D+06 5.070464 11.675175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019814 -0.000072084 0.000057541 2 6 0.000027934 0.000040908 -0.000076982 3 6 -0.000013110 -0.000012411 -0.000026718 4 6 -0.000018823 -0.000009153 0.000027138 5 6 0.000042911 0.000018803 0.000048687 6 6 -0.000060148 -0.000009779 0.000003419 7 1 0.000023064 -0.000002609 -0.000001047 8 1 0.000005740 -0.000025185 0.000038403 9 1 -0.000011322 0.000006715 0.000013804 10 1 0.000013939 0.000015513 -0.000030581 11 1 0.000005031 0.000004913 -0.000006257 12 1 0.000004717 0.000021461 -0.000000543 13 1 0.000000432 -0.000015543 -0.000015211 14 1 -0.000018785 0.000018128 -0.000038489 15 1 0.000012854 0.000017858 -0.000001824 16 1 0.000005382 0.000002463 0.000008661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076982 RMS 0.000027388 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044402 RMS 0.000012904 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00302 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07641 0.07831 0.09213 Eigenvalues --- 0.09507 0.10805 0.10838 0.14154 0.15161 Eigenvalues --- 0.15896 0.24481 0.24781 0.25345 0.25398 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27976 0.32128 0.36328 0.36533 0.38207 Eigenvalues --- 0.43752 0.71704 Angle between quadratic step and forces= 59.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018940 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83604 0.00003 0.00000 0.00014 0.00014 2.83618 R2 2.52646 0.00004 0.00000 0.00003 0.00003 2.52649 R3 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 R4 2.90487 0.00000 0.00000 -0.00006 -0.00006 2.90481 R5 2.09832 0.00004 0.00000 0.00019 0.00019 2.09851 R6 2.09367 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R7 2.89993 0.00002 0.00000 0.00007 0.00007 2.90000 R8 2.08755 0.00002 0.00000 0.00010 0.00010 2.08765 R9 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R10 2.90488 0.00000 0.00000 -0.00007 -0.00007 2.90481 R11 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R12 2.08756 0.00002 0.00000 0.00009 0.00009 2.08765 R13 2.83605 0.00003 0.00000 0.00013 0.00013 2.83618 R14 2.09368 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R15 2.09832 0.00004 0.00000 0.00019 0.00019 2.09851 R16 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 A1 2.15392 -0.00001 0.00000 -0.00007 -0.00007 2.15385 A2 2.00595 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A3 2.12319 0.00002 0.00000 0.00021 0.00021 2.12340 A4 1.96356 0.00002 0.00000 0.00018 0.00018 1.96373 A5 1.89582 -0.00002 0.00000 -0.00029 -0.00029 1.89553 A6 1.92062 -0.00001 0.00000 -0.00009 -0.00009 1.92053 A7 1.91683 0.00001 0.00000 0.00002 0.00002 1.91684 A8 1.91453 0.00000 0.00000 0.00007 0.00007 1.91460 A9 1.84890 0.00001 0.00000 0.00010 0.00010 1.84901 A10 1.93519 0.00000 0.00000 0.00002 0.00002 1.93521 A11 1.92152 0.00000 0.00000 -0.00005 -0.00005 1.92148 A12 1.91173 0.00000 0.00000 0.00010 0.00010 1.91183 A13 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A14 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A15 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A16 1.93522 0.00000 0.00000 -0.00001 -0.00001 1.93521 A17 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A18 1.92467 0.00000 0.00000 -0.00003 -0.00003 1.92465 A19 1.91171 0.00000 0.00000 0.00012 0.00012 1.91183 A20 1.92153 0.00000 0.00000 -0.00006 -0.00006 1.92148 A21 1.85602 0.00000 0.00000 -0.00002 -0.00002 1.85599 A22 1.96359 0.00002 0.00000 0.00015 0.00015 1.96373 A23 1.91451 0.00000 0.00000 0.00009 0.00009 1.91460 A24 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A25 1.92062 -0.00001 0.00000 -0.00009 -0.00009 1.92053 A26 1.89579 -0.00001 0.00000 -0.00026 -0.00026 1.89553 A27 1.84890 0.00001 0.00000 0.00011 0.00011 1.84901 A28 2.15393 -0.00001 0.00000 -0.00009 -0.00009 2.15385 A29 2.12319 0.00002 0.00000 0.00021 0.00021 2.12340 A30 2.00595 -0.00001 0.00000 -0.00013 -0.00013 2.00583 D1 -0.27814 0.00001 0.00000 0.00021 0.00021 -0.27793 D2 1.84773 0.00001 0.00000 0.00015 0.00015 1.84788 D3 -2.41871 0.00000 0.00000 0.00006 0.00006 -2.41865 D4 2.88029 -0.00001 0.00000 -0.00059 -0.00059 2.87970 D5 -1.27703 -0.00001 0.00000 -0.00065 -0.00065 -1.27768 D6 0.73972 -0.00001 0.00000 -0.00074 -0.00074 0.73898 D7 0.02580 -0.00001 0.00000 -0.00010 -0.00010 0.02570 D8 -3.13272 -0.00001 0.00000 -0.00025 -0.00025 -3.13297 D9 -3.13372 0.00001 0.00000 0.00075 0.00075 -3.13297 D10 -0.00906 0.00001 0.00000 0.00059 0.00059 -0.00846 D11 0.77191 0.00000 0.00000 -0.00023 -0.00023 0.77168 D12 2.90658 0.00000 0.00000 -0.00026 -0.00026 2.90631 D13 -1.34160 0.00000 0.00000 -0.00027 -0.00027 -1.34187 D14 -1.34198 0.00000 0.00000 0.00000 0.00000 -1.34198 D15 0.79269 0.00001 0.00000 -0.00003 -0.00003 0.79266 D16 2.82769 0.00001 0.00000 -0.00003 -0.00003 2.82766 D17 2.91590 0.00000 0.00000 -0.00017 -0.00017 2.91573 D18 -1.23262 0.00000 0.00000 -0.00020 -0.00020 -1.23282 D19 0.80239 0.00000 0.00000 -0.00021 -0.00021 0.80218 D20 -1.03547 0.00000 0.00000 0.00021 0.00021 -1.03526 D21 1.07724 0.00001 0.00000 0.00035 0.00035 1.07759 D22 3.11483 0.00000 0.00000 0.00031 0.00031 3.11513 D23 3.11487 0.00000 0.00000 0.00026 0.00026 3.11513 D24 -1.05560 0.00000 0.00000 0.00040 0.00040 -1.05520 D25 0.98199 0.00000 0.00000 0.00036 0.00036 0.98235 D26 1.07726 0.00000 0.00000 0.00032 0.00032 1.07759 D27 -3.09321 0.00001 0.00000 0.00047 0.00047 -3.09275 D28 -1.05562 0.00000 0.00000 0.00042 0.00042 -1.05520 D29 0.77168 0.00000 0.00000 0.00000 0.00000 0.77168 D30 2.91568 0.00000 0.00000 0.00005 0.00005 2.91573 D31 -1.34221 0.00001 0.00000 0.00023 0.00023 -1.34198 D32 -1.34180 0.00000 0.00000 -0.00007 -0.00007 -1.34187 D33 0.80220 0.00000 0.00000 -0.00002 -0.00002 0.80218 D34 2.82749 0.00001 0.00000 0.00016 0.00016 2.82766 D35 2.90639 0.00000 0.00000 -0.00008 -0.00008 2.90631 D36 -1.23279 0.00000 0.00000 -0.00003 -0.00003 -1.23282 D37 0.79250 0.00000 0.00000 0.00015 0.00015 0.79266 D38 -0.27788 0.00000 0.00000 -0.00004 -0.00004 -0.27793 D39 2.87960 0.00000 0.00000 0.00010 0.00010 2.87970 D40 -2.41845 -0.00001 0.00000 -0.00019 -0.00019 -2.41865 D41 0.73903 0.00000 0.00000 -0.00005 -0.00005 0.73898 D42 1.84800 0.00000 0.00000 -0.00012 -0.00012 1.84788 D43 -1.27770 0.00001 0.00000 0.00002 0.00002 -1.27768 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-6.569421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3369 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1104 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1079 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1071 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4106 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9326 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.6496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5035 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6222 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0432 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.826 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.6947 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9344 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8782 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0952 -DE/DX = 0.0 ! ! A12 A(2,3,16) 109.5343 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2747 -DE/DX = 0.0 ! ! A14 A(4,3,16) 109.61 -DE/DX = 0.0 ! ! A15 A(7,3,16) 106.3422 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8801 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.6081 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.2757 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.5331 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.0956 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.3419 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5053 -DE/DX = 0.0 ! ! A23 A(4,5,13) 109.6934 -DE/DX = 0.0 ! ! A24 A(4,5,14) 109.8267 -DE/DX = 0.0 ! ! A25 A(6,5,13) 110.0436 -DE/DX = 0.0 ! ! A26 A(6,5,14) 108.6208 -DE/DX = 0.0 ! ! A27 A(13,5,14) 105.9341 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4114 -DE/DX = 0.0 ! ! A29 A(1,6,15) 121.6496 -DE/DX = 0.0 ! ! A30 A(5,6,15) 114.9326 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.936 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 105.8671 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -138.5818 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 165.0284 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -73.1684 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 42.3827 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4783 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -179.4915 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -179.549 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) -0.5189 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.2274 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 166.5347 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -76.8681 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -76.8897 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.4177 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 162.0148 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 167.069 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.6236 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 45.9735 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -59.3283 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 61.7211 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 178.4665 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 178.4689 -DE/DX = 0.0 ! ! D24 D(7,3,4,11) -60.4817 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 56.2637 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 61.7225 -DE/DX = 0.0 ! ! D27 D(16,3,4,11) -177.2281 -DE/DX = 0.0 ! ! D28 D(16,3,4,12) -60.4827 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.2139 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 167.0564 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -76.903 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -76.8797 -DE/DX = 0.0 ! ! D33 D(11,4,5,13) 45.9628 -DE/DX = 0.0 ! ! D34 D(11,4,5,14) 162.0034 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) 166.5241 -DE/DX = 0.0 ! ! D36 D(12,4,5,13) -70.6335 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 45.4072 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9215 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) 164.9889 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -138.5672 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 42.3433 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 105.8827 -DE/DX = 0.0 ! ! 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GORDON Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Oct 30 12:10:59 2017.