Entering Link 1 = C:\G09W\l1.exe PID= 2224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Gauche3\GAUCHE3_op t_freq+631g.chk ----------------------------------------- # opt freq b3lyp/6-31+g geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- gauche3_opt_freq_631G --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.27608 0.96968 0.13286 C 1.69712 -0.13555 -0.28707 H 2.04344 1.40264 1.08829 H 3.008 1.48572 -0.45897 H 1.95603 -0.53998 -1.25136 C 0.65952 -0.91633 0.48216 H 1.00989 -1.93626 0.61587 H 0.51516 -0.48262 1.46466 C -0.70288 -0.95813 -0.26258 H -1.36281 -1.65946 0.23587 H -0.53601 -1.32605 -1.2719 C -1.35256 0.40217 -0.31729 C -2.5378 0.68351 0.18144 H -0.77308 1.17415 -0.79057 H -2.95486 1.67106 0.12532 H -3.14268 -0.06133 0.66569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,3) 1.0744 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0772 estimate D2E/DX2 ! ! R5 R(2,6) 1.5093 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0844 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5085 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.7849 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8433 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3716 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6714 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.0354 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.2924 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.0619 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.2814 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.8738 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8813 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.4544 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.1868 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3185 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6398 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7712 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5351 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7429 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7315 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.5274 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5539 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9122 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.779 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9609 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.26 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9944 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.3185 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1852 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.861 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -122.8185 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -4.5228 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 117.2068 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 57.4931 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 175.7887 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -62.4817 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 170.6055 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 53.5285 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -67.6955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 50.2756 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -66.8014 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 171.9746 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -67.0376 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 175.8854 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 54.6614 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -120.8343 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 58.2373 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 0.6198 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 179.6913 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 118.5763 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -62.3522 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.4458 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.6563 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.4122 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.69 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276082 0.969684 0.132860 2 6 0 1.697121 -0.135552 -0.287068 3 1 0 2.043441 1.402643 1.088293 4 1 0 3.008004 1.485720 -0.458969 5 1 0 1.956027 -0.539977 -1.251362 6 6 0 0.659520 -0.916333 0.482158 7 1 0 1.009891 -1.936259 0.615866 8 1 0 0.515160 -0.482617 1.464664 9 6 0 -0.702878 -0.958127 -0.262580 10 1 0 -1.362807 -1.659459 0.235872 11 1 0 -0.536007 -1.326049 -1.271902 12 6 0 -1.352561 0.402169 -0.317293 13 6 0 -2.537799 0.683511 0.181439 14 1 0 -0.773075 1.174149 -0.790569 15 1 0 -2.954856 1.671063 0.125317 16 1 0 -3.142684 -0.061331 0.665692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316466 0.000000 3 H 1.074443 2.092271 0.000000 4 H 1.073436 2.092006 1.825186 0.000000 5 H 2.073061 1.077244 3.042269 2.416193 0.000000 6 C 2.508454 1.509286 2.767722 3.488690 2.197195 7 H 3.206406 2.128408 3.526993 4.105809 2.516211 8 H 2.642674 2.141507 2.455912 3.713352 3.075091 9 C 3.570298 2.537169 3.865276 4.447651 2.867458 10 H 4.490492 3.458167 4.658929 5.429452 3.805229 11 H 3.892504 2.715519 4.435068 4.596403 2.613152 12 C 3.700238 3.096872 3.809127 4.495407 3.564671 13 C 4.822624 4.338768 4.725177 5.639999 4.872814 14 H 3.192473 2.840897 3.393390 3.808358 3.255542 15 H 5.277755 5.007475 5.097288 5.994284 5.558841 16 H 5.541654 4.933252 5.405340 6.441210 5.468185 6 7 8 9 10 6 C 0.000000 7 H 1.086686 0.000000 8 H 1.083636 1.754506 0.000000 9 C 1.553226 2.159164 2.166356 0.000000 10 H 2.168571 2.418824 2.534097 1.084356 0.000000 11 H 2.161915 2.515119 3.050430 1.087172 1.751612 12 C 2.534963 3.452566 2.728846 1.508472 2.134574 13 C 3.587866 4.431481 3.510994 2.501812 2.621656 14 H 2.835891 3.851190 3.080665 2.197795 3.070944 15 H 4.459335 5.382623 4.298046 3.483462 3.693131 16 H 3.901470 4.556503 3.767713 2.760178 2.430375 11 12 13 14 15 11 H 0.000000 12 C 2.136534 0.000000 13 C 3.187115 1.316312 0.000000 14 H 2.557122 1.075057 2.073590 0.000000 15 H 4.097039 2.091254 1.073473 2.417838 0.000000 16 H 3.485477 2.094190 1.074791 3.043379 1.824410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276082 -0.969684 0.132860 2 6 0 -1.697121 0.135552 -0.287068 3 1 0 -2.043441 -1.402643 1.088293 4 1 0 -3.008004 -1.485720 -0.458969 5 1 0 -1.956027 0.539977 -1.251362 6 6 0 -0.659520 0.916333 0.482158 7 1 0 -1.009891 1.936259 0.615866 8 1 0 -0.515160 0.482617 1.464664 9 6 0 0.702878 0.958127 -0.262580 10 1 0 1.362807 1.659459 0.235872 11 1 0 0.536007 1.326049 -1.271902 12 6 0 1.352561 -0.402169 -0.317293 13 6 0 2.537799 -0.683511 0.181439 14 1 0 0.773075 -1.174149 -0.790569 15 1 0 2.954856 -1.671063 0.125317 16 1 0 3.142684 0.061331 0.665692 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0079494 1.9300635 1.6595108 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6620640755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873323. SCF Done: E(RB3LYP) = -234.567385991 A.U. after 12 cycles Convg = 0.5808D-08 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19044 -10.18665 -10.18651 -10.18608 -10.17582 Alpha occ. eigenvalues -- -10.17315 -0.82394 -0.78287 -0.72610 -0.64203 Alpha occ. eigenvalues -- -0.57073 -0.55631 -0.48430 -0.47161 -0.44232 Alpha occ. eigenvalues -- -0.44058 -0.40185 -0.37926 -0.37051 -0.34304 Alpha occ. eigenvalues -- -0.33524 -0.27185 -0.25864 Alpha virt. eigenvalues -- -0.00119 0.00241 0.01647 0.02472 0.02958 Alpha virt. eigenvalues -- 0.03312 0.05059 0.05152 0.06489 0.06696 Alpha virt. eigenvalues -- 0.07917 0.08363 0.09231 0.10234 0.10822 Alpha virt. eigenvalues -- 0.11452 0.12672 0.13130 0.14312 0.14889 Alpha virt. eigenvalues -- 0.16161 0.16883 0.18436 0.19621 0.20272 Alpha virt. eigenvalues -- 0.21105 0.22271 0.23328 0.24094 0.25523 Alpha virt. eigenvalues -- 0.26234 0.26501 0.27095 0.29892 0.30349 Alpha virt. eigenvalues -- 0.34360 0.36004 0.38365 0.40557 0.42193 Alpha virt. eigenvalues -- 0.43645 0.61323 0.62780 0.66637 0.67115 Alpha virt. eigenvalues -- 0.68439 0.69213 0.71146 0.73156 0.74766 Alpha virt. eigenvalues -- 0.76084 0.78742 0.80758 0.84364 0.86598 Alpha virt. eigenvalues -- 0.93225 0.94905 0.96658 0.97373 1.02322 Alpha virt. eigenvalues -- 1.05324 1.07399 1.07808 1.09462 1.11857 Alpha virt. eigenvalues -- 1.14737 1.16617 1.18037 1.20480 1.26266 Alpha virt. eigenvalues -- 1.28922 1.33707 1.38531 1.53375 1.61209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151192 0.433427 0.458145 0.389002 0.014491 -0.050287 2 C 0.433427 5.587933 -0.131800 -0.056286 0.297340 -0.080888 3 H 0.458145 -0.131800 0.525894 -0.033315 0.004869 0.000399 4 H 0.389002 -0.056286 -0.033315 0.525839 -0.006074 0.016372 5 H 0.014491 0.297340 0.004869 -0.006074 0.551125 -0.049260 6 C -0.050287 -0.080888 0.000399 0.016372 -0.049260 6.330780 7 H -0.008827 -0.008148 0.000182 -0.000194 -0.003210 0.398893 8 H 0.025485 -0.118664 0.003514 0.000216 0.004269 0.396900 9 C 0.020440 -0.287530 0.004332 -0.000974 0.017758 0.072952 10 H -0.000049 0.014561 -0.000008 0.000003 0.000017 -0.042164 11 H 0.009782 -0.007803 0.000002 0.000010 0.002438 -0.120307 12 C 0.009468 0.188617 -0.001033 0.001016 0.000761 -0.385363 13 C 0.011469 -0.078505 0.004005 0.000732 0.002280 0.172506 14 H -0.009057 0.015264 0.000003 0.000015 0.000064 0.024925 15 H 0.000026 -0.001078 0.000000 0.000000 0.000000 0.004840 16 H -0.000121 -0.002664 0.000000 0.000000 0.000000 0.016031 7 8 9 10 11 12 1 C -0.008827 0.025485 0.020440 -0.000049 0.009782 0.009468 2 C -0.008148 -0.118664 -0.287530 0.014561 -0.007803 0.188617 3 H 0.000182 0.003514 0.004332 -0.000008 0.000002 -0.001033 4 H -0.000194 0.000216 -0.000974 0.000003 0.000010 0.001016 5 H -0.003210 0.004269 0.017758 0.000017 0.002438 0.000761 6 C 0.398893 0.396900 0.072952 -0.042164 -0.120307 -0.385363 7 H 0.546084 -0.034088 -0.116385 -0.003124 -0.001859 0.029745 8 H -0.034088 0.537581 -0.026067 -0.002204 0.004850 0.002422 9 C -0.116385 -0.026067 6.130924 0.387121 0.455808 -0.011417 10 H -0.003124 -0.002204 0.387121 0.547525 -0.034441 -0.087882 11 H -0.001859 0.004850 0.455808 -0.034441 0.541566 -0.037740 12 C 0.029745 0.002422 -0.011417 -0.087882 -0.037740 6.057732 13 C -0.001554 0.005742 -0.005303 0.023810 -0.016505 -0.041830 14 H -0.000005 -0.000253 -0.067703 0.004042 -0.001998 0.299135 15 H 0.000003 -0.000063 0.002114 0.000226 -0.000197 -0.088851 16 H -0.000013 -0.000001 -0.006466 0.003540 0.000181 -0.168968 13 14 15 16 1 C 0.011469 -0.009057 0.000026 -0.000121 2 C -0.078505 0.015264 -0.001078 -0.002664 3 H 0.004005 0.000003 0.000000 0.000000 4 H 0.000732 0.000015 0.000000 0.000000 5 H 0.002280 0.000064 0.000000 0.000000 6 C 0.172506 0.024925 0.004840 0.016031 7 H -0.001554 -0.000005 0.000003 -0.000013 8 H 0.005742 -0.000253 -0.000063 -0.000001 9 C -0.005303 -0.067703 0.002114 -0.006466 10 H 0.023810 0.004042 0.000226 0.003540 11 H -0.016505 -0.001998 -0.000197 0.000181 12 C -0.041830 0.299135 -0.088851 -0.168968 13 C 5.496099 0.031707 0.433453 0.496260 14 H 0.031707 0.525551 -0.006098 0.004558 15 H 0.433453 -0.006098 0.526007 -0.034055 16 H 0.496260 0.004558 -0.034055 0.530451 Mulliken atomic charges: 1 1 C -0.454586 2 C 0.236224 3 H 0.164812 4 H 0.163638 5 H 0.163132 6 C -0.706330 7 H 0.202499 8 H 0.200362 9 C -0.569604 10 H 0.189028 11 H 0.206214 12 C 0.234187 13 C -0.534366 14 H 0.179850 15 H 0.163673 16 H 0.161267 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126136 2 C 0.399356 6 C -0.303469 9 C -0.174363 12 C 0.414037 13 C -0.209426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 773.2968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1252 Y= 0.4503 Z= -0.0669 Tot= 0.4721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9618 YY= -37.8391 ZZ= -39.5616 XY= 0.7713 XZ= 1.9581 YZ= -0.1049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5076 YY= 1.6150 ZZ= -0.1074 XY= 0.7713 XZ= 1.9581 YZ= -0.1049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3913 YYY= 0.8140 ZZZ= -0.1232 XYY= 0.2152 XXY= -3.7496 XXZ= 0.8296 XZZ= -3.9859 YZZ= 1.3272 YYZ= 0.0157 XYZ= 1.6332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.1722 YYYY= -226.0732 ZZZZ= -102.1535 XXXY= 10.5334 XXXZ= 29.9361 YYYX= -3.3560 YYYZ= 1.2357 ZZZX= 2.4269 ZZZY= -2.2489 XXYY= -156.3435 XXZZ= -152.1328 YYZZ= -55.2682 XXYZ= 1.3239 YYXZ= -0.5296 ZZXY= 3.4814 N-N= 2.176620640755D+02 E-N=-9.779788424512D+02 KE= 2.334427002638D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010246032 0.017428927 0.005459209 2 6 -0.014083887 -0.021363587 0.001714442 3 1 -0.001844744 0.004255739 0.008701927 4 1 0.006643286 0.005123407 -0.004921136 5 1 0.002327958 -0.003997517 -0.009510353 6 6 0.000092842 0.003525373 -0.011422029 7 1 0.002427145 -0.008449110 0.001758570 8 1 -0.000635432 0.003051721 0.008427560 9 6 0.002967892 0.009502595 0.005215175 10 1 -0.005515010 -0.006036701 0.003462568 11 1 0.001229208 -0.003814999 -0.008197449 12 6 0.019685524 -0.015087920 -0.007687475 13 6 -0.019060833 0.006054215 0.007468229 14 1 0.005618199 0.007717694 -0.004817703 15 1 -0.004275383 0.008713956 -0.000131458 16 1 -0.005822799 -0.006623794 0.004479922 ------------------------------------------------------------------- Cartesian Forces: Max 0.021363587 RMS 0.008451803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032471693 RMS 0.006788991 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00643 0.00654 0.01712 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09174 0.09177 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21977 Eigenvalues --- 0.22000 0.22000 0.27379 0.31422 0.31505 Eigenvalues --- 0.35141 0.35198 0.35473 0.35559 0.36329 Eigenvalues --- 0.36598 0.36631 0.36674 0.36795 0.36799 Eigenvalues --- 0.62820 0.62859 RFO step: Lambda=-6.42100138D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05249921 RMS(Int)= 0.00029501 Iteration 2 RMS(Cart)= 0.00057464 RMS(Int)= 0.00003231 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 0.03207 0.00000 0.05053 0.05053 2.53829 R2 2.03040 0.00985 0.00000 0.02641 0.02641 2.05681 R3 2.02850 0.00970 0.00000 0.02592 0.02592 2.05442 R4 2.03570 0.01057 0.00000 0.02860 0.02860 2.06429 R5 2.85214 0.00227 0.00000 0.00707 0.00707 2.85921 R6 2.05354 0.00893 0.00000 0.02491 0.02491 2.07845 R7 2.04778 0.00895 0.00000 0.02471 0.02471 2.07249 R8 2.93517 0.00463 0.00000 0.01652 0.01652 2.95169 R9 2.04914 0.00885 0.00000 0.02451 0.02451 2.07364 R10 2.05446 0.00909 0.00000 0.02541 0.02541 2.07986 R11 2.85060 0.00239 0.00000 0.00743 0.00743 2.85803 R12 2.48747 0.03247 0.00000 0.05114 0.05114 2.53860 R13 2.03156 0.01069 0.00000 0.02871 0.02871 2.06028 R14 2.02857 0.00969 0.00000 0.02587 0.02587 2.05444 R15 2.03106 0.00988 0.00000 0.02652 0.02652 2.05758 A1 2.12555 0.00013 0.00000 0.00076 0.00076 2.12630 A2 2.12657 0.00057 0.00000 0.00345 0.00345 2.13002 A3 2.03107 -0.00070 0.00000 -0.00421 -0.00421 2.02686 A4 2.08866 -0.00085 0.00000 -0.00348 -0.00348 2.08518 A5 2.18228 0.00200 0.00000 0.00884 0.00884 2.19112 A6 2.01223 -0.00116 0.00000 -0.00535 -0.00535 2.00688 A7 1.90349 -0.00107 0.00000 -0.00330 -0.00327 1.90022 A8 1.92477 -0.00171 0.00000 -0.00427 -0.00442 1.92036 A9 1.95257 0.00500 0.00000 0.02540 0.02534 1.97790 A10 1.88288 0.00022 0.00000 -0.01022 -0.01027 1.87261 A11 1.89289 -0.00186 0.00000 -0.01032 -0.01033 1.88256 A12 1.90567 -0.00075 0.00000 0.00134 0.00125 1.90692 A13 1.90797 -0.00118 0.00000 -0.00390 -0.00394 1.90403 A14 1.89612 -0.00159 0.00000 -0.00608 -0.00616 1.88996 A15 1.95078 0.00518 0.00000 0.02625 0.02620 1.97698 A16 1.87684 0.00025 0.00000 -0.01027 -0.01034 1.86651 A17 1.91537 -0.00170 0.00000 -0.00627 -0.00631 1.90907 A18 1.91518 -0.00114 0.00000 -0.00113 -0.00117 1.91400 A19 2.17341 0.00166 0.00000 0.00732 0.00732 2.18073 A20 2.01680 -0.00071 0.00000 -0.00295 -0.00296 2.01384 A21 2.09286 -0.00094 0.00000 -0.00432 -0.00432 2.08854 A22 2.12544 0.00066 0.00000 0.00396 0.00396 2.12940 A23 2.12862 0.00002 0.00000 0.00012 0.00012 2.12874 A24 2.02912 -0.00068 0.00000 -0.00408 -0.00408 2.02504 D1 3.14149 0.00006 0.00000 0.00204 0.00204 -3.13965 D2 0.00556 0.00000 0.00000 -0.00064 -0.00064 0.00492 D3 -0.00323 0.00007 0.00000 0.00234 0.00234 -0.00089 D4 -3.13917 0.00001 0.00000 -0.00034 -0.00034 -3.13950 D5 -2.14359 0.00071 0.00000 0.02052 0.02052 -2.12307 D6 -0.07894 -0.00068 0.00000 0.00353 0.00353 -0.07541 D7 2.04564 0.00058 0.00000 0.01959 0.01958 2.06522 D8 1.00344 0.00065 0.00000 0.01794 0.01795 1.02139 D9 3.06809 -0.00074 0.00000 0.00095 0.00096 3.06905 D10 -1.09051 0.00051 0.00000 0.01701 0.01700 -1.07351 D11 2.97763 -0.00064 0.00000 -0.01522 -0.01527 2.96236 D12 0.93425 0.00062 0.00000 0.00270 0.00264 0.93689 D13 -1.18151 -0.00018 0.00000 -0.00852 -0.00856 -1.19007 D14 0.87747 -0.00120 0.00000 -0.02008 -0.02005 0.85743 D15 -1.16590 0.00006 0.00000 -0.00215 -0.00214 -1.16805 D16 3.00152 -0.00074 0.00000 -0.01337 -0.01334 2.98818 D17 -1.17003 0.00000 0.00000 -0.00278 -0.00275 -1.17277 D18 3.06978 0.00126 0.00000 0.01515 0.01516 3.08494 D19 0.95402 0.00046 0.00000 0.00393 0.00396 0.95798 D20 -2.10896 -0.00010 0.00000 -0.00194 -0.00192 -2.11087 D21 1.01643 -0.00002 0.00000 0.00138 0.00141 1.01784 D22 0.01082 0.00068 0.00000 0.00627 0.00626 0.01707 D23 3.13621 0.00075 0.00000 0.00959 0.00958 -3.13740 D24 2.06955 -0.00071 0.00000 -0.01067 -0.01069 2.05886 D25 -1.08825 -0.00063 0.00000 -0.00734 -0.00736 -1.09561 D26 3.13192 -0.00002 0.00000 0.00023 0.00023 3.13215 D27 -0.01146 0.00001 0.00000 0.00090 0.00090 -0.01055 D28 0.00719 -0.00010 0.00000 -0.00325 -0.00324 0.00395 D29 -3.13618 -0.00007 0.00000 -0.00258 -0.00257 -3.13876 Item Value Threshold Converged? Maximum Force 0.032472 0.000450 NO RMS Force 0.006789 0.000300 NO Maximum Displacement 0.186984 0.001800 NO RMS Displacement 0.052783 0.001200 NO Predicted change in Energy=-3.266493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352924 0.969777 0.145838 2 6 0 1.727650 -0.137143 -0.287714 3 1 0 2.134761 1.408962 1.117524 4 1 0 3.106952 1.477333 -0.450591 5 1 0 1.977931 -0.546282 -1.269167 6 6 0 0.667742 -0.903576 0.472829 7 1 0 1.008462 -1.940190 0.610869 8 1 0 0.533347 -0.468966 1.470745 9 6 0 -0.710708 -0.945967 -0.260539 10 1 0 -1.366962 -1.662155 0.249881 11 1 0 -0.548229 -1.329479 -1.279301 12 6 0 -1.393906 0.401691 -0.326997 13 6 0 -2.606783 0.675472 0.181549 14 1 0 -0.825744 1.189846 -0.821619 15 1 0 -3.049737 1.666001 0.113943 16 1 0 -3.205119 -0.082090 0.685168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343208 0.000000 3 H 1.088417 2.128585 0.000000 4 H 1.087151 2.129679 1.846297 0.000000 5 H 2.107438 1.092377 3.089315 2.457595 0.000000 6 C 2.540908 1.513026 2.813469 3.531455 2.208802 7 H 3.239095 2.139079 3.569603 4.148471 2.533256 8 H 2.671370 2.151428 2.493172 3.755403 3.098373 9 C 3.636077 2.569148 3.942263 4.525818 2.899285 10 H 4.558009 3.491603 4.737787 5.510258 3.839399 11 H 3.966647 2.754003 4.521312 4.682446 2.644803 12 C 3.819035 3.167964 3.943694 4.629255 3.627068 13 C 4.968560 4.434846 4.888384 5.804253 4.961538 14 H 3.329915 2.926734 3.545825 3.960606 3.327917 15 H 5.447430 5.122116 5.286990 6.185395 5.664330 16 H 5.682354 5.028095 5.560979 6.600302 5.558678 6 7 8 9 10 6 C 0.000000 7 H 1.099870 0.000000 8 H 1.096715 1.769072 0.000000 9 C 1.561969 2.168727 2.184616 0.000000 10 H 2.182927 2.418730 2.554483 1.097325 0.000000 11 H 2.174842 2.523688 3.077831 1.100617 1.766180 12 C 2.567846 3.483586 2.775649 1.512402 2.143123 13 C 3.647019 4.482857 3.582204 2.533695 2.646947 14 H 2.878977 3.900443 3.139063 2.211276 3.094339 15 H 4.533340 5.451653 4.386056 3.526141 3.731867 16 H 3.964717 4.605684 3.839653 2.804056 2.462702 11 12 13 14 15 11 H 0.000000 12 C 2.149186 0.000000 13 C 3.223594 1.343371 0.000000 14 H 2.575555 1.090251 2.107849 0.000000 15 H 4.143859 2.129479 1.087164 2.459298 0.000000 16 H 3.531881 2.130496 1.088824 3.090251 1.845607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355844 -0.963225 0.136020 2 6 0 -1.726874 0.144191 -0.290867 3 1 0 -2.141145 -1.407399 1.106208 4 1 0 -3.109580 -1.466234 -0.464614 5 1 0 -1.973737 0.558441 -1.271041 6 6 0 -0.667056 0.904591 0.475833 7 1 0 -1.005667 1.941365 0.617807 8 1 0 -0.536180 0.465071 1.472065 9 6 0 0.713315 0.947083 -0.253905 10 1 0 1.369986 1.659350 0.261441 11 1 0 0.554286 1.335670 -1.271288 12 6 0 1.393487 -0.401875 -0.324882 13 6 0 2.604441 -0.680878 0.185406 14 1 0 0.824698 -1.186389 -0.824544 15 1 0 3.045217 -1.672135 0.114333 16 1 0 3.203309 0.072932 0.693999 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0498565 1.8334270 1.5917932 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6223980597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570371259 A.U. after 11 cycles Convg = 0.4182D-08 -V/T = 2.0065 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 -0.000410806 -0.001197295 -0.000624516 2 6 -0.001228309 0.000179095 0.001635603 3 1 -0.000416670 -0.000403343 -0.000117406 4 1 -0.000224212 -0.000667150 -0.000107489 5 1 0.000476759 0.000808836 -0.000293846 6 6 0.000067639 0.001929891 -0.002306544 7 1 -0.000177154 -0.000509823 0.000237428 8 1 -0.000120558 -0.000054275 0.000563727 9 6 -0.000002619 0.002498359 0.001822196 10 1 0.000244583 -0.000684719 0.000167470 11 1 -0.000037462 -0.000279033 -0.000545776 12 6 0.000018972 -0.001958990 0.000524181 13 6 0.001243114 0.000048514 -0.000615431 14 1 -0.000539589 0.000783872 0.000141137 15 1 0.000557686 -0.000245939 -0.000363689 16 1 0.000548626 -0.000247999 -0.000117042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498359 RMS 0.000867300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002633179 RMS 0.000745796 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-03 DEPred=-3.27D-03 R= 9.14D-01 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9524D-01 Trust test= 9.14D-01 RLast= 1.32D-01 DXMaxT set to 3.95D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01713 0.01719 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.03984 Eigenvalues --- 0.03991 0.05382 0.05402 0.09411 0.09422 Eigenvalues --- 0.12879 0.12906 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21916 0.21980 Eigenvalues --- 0.22000 0.22128 0.27579 0.31330 0.31474 Eigenvalues --- 0.34828 0.35177 0.35406 0.35523 0.36319 Eigenvalues --- 0.36555 0.36644 0.36693 0.36797 0.37144 Eigenvalues --- 0.62840 0.67034 RFO step: Lambda=-1.19752830D-04 EMin= 2.30202739D-03 Quartic linear search produced a step of -0.04997. Iteration 1 RMS(Cart)= 0.01654383 RMS(Int)= 0.00011659 Iteration 2 RMS(Cart)= 0.00020561 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53829 -0.00263 -0.00253 -0.00060 -0.00313 2.53517 R2 2.05681 -0.00018 -0.00132 0.00127 -0.00005 2.05676 R3 2.05442 -0.00041 -0.00130 0.00065 -0.00064 2.05378 R4 2.06429 0.00007 -0.00143 0.00207 0.00064 2.06493 R5 2.85921 -0.00217 -0.00035 -0.00609 -0.00644 2.85277 R6 2.07845 0.00046 -0.00125 0.00287 0.00163 2.08008 R7 2.07249 0.00051 -0.00124 0.00298 0.00175 2.07424 R8 2.95169 -0.00226 -0.00083 -0.00677 -0.00759 2.94410 R9 2.07364 0.00038 -0.00122 0.00263 0.00140 2.07505 R10 2.07986 0.00060 -0.00127 0.00329 0.00202 2.08188 R11 2.85803 -0.00225 -0.00037 -0.00628 -0.00665 2.85137 R12 2.53860 -0.00263 -0.00256 -0.00055 -0.00311 2.53550 R13 2.06028 0.00022 -0.00143 0.00248 0.00104 2.06132 R14 2.05444 -0.00043 -0.00129 0.00061 -0.00069 2.05376 R15 2.05758 -0.00019 -0.00133 0.00127 -0.00006 2.05752 A1 2.12630 -0.00038 -0.00004 -0.00218 -0.00222 2.12408 A2 2.13002 -0.00038 -0.00017 -0.00206 -0.00223 2.12779 A3 2.02686 0.00076 0.00021 0.00423 0.00444 2.03130 A4 2.08518 -0.00073 0.00017 -0.00494 -0.00477 2.08041 A5 2.19112 -0.00051 -0.00044 -0.00163 -0.00208 2.18904 A6 2.00688 0.00124 0.00027 0.00658 0.00685 2.01373 A7 1.90022 0.00033 0.00016 0.00235 0.00252 1.90274 A8 1.92036 0.00007 0.00022 0.00123 0.00146 1.92181 A9 1.97790 -0.00009 -0.00127 0.00164 0.00037 1.97828 A10 1.87261 -0.00012 0.00051 -0.00260 -0.00209 1.87052 A11 1.88256 -0.00031 0.00052 -0.00377 -0.00326 1.87930 A12 1.90692 0.00011 -0.00006 0.00082 0.00076 1.90768 A13 1.90403 -0.00040 0.00020 -0.00238 -0.00219 1.90184 A14 1.88996 0.00010 0.00031 -0.00132 -0.00101 1.88895 A15 1.97698 -0.00001 -0.00131 0.00204 0.00073 1.97770 A16 1.86651 -0.00009 0.00052 -0.00238 -0.00187 1.86464 A17 1.90907 0.00057 0.00032 0.00590 0.00622 1.91528 A18 1.91400 -0.00018 0.00006 -0.00219 -0.00213 1.91187 A19 2.18073 -0.00047 -0.00037 -0.00155 -0.00192 2.17882 A20 2.01384 0.00119 0.00015 0.00652 0.00667 2.02051 A21 2.08854 -0.00072 0.00022 -0.00494 -0.00473 2.08381 A22 2.12940 -0.00036 -0.00020 -0.00186 -0.00206 2.12735 A23 2.12874 -0.00042 -0.00001 -0.00248 -0.00248 2.12626 A24 2.02504 0.00077 0.00020 0.00434 0.00454 2.02958 D1 -3.13965 -0.00008 -0.00010 -0.00163 -0.00174 -3.14139 D2 0.00492 -0.00012 0.00003 -0.00426 -0.00422 0.00070 D3 -0.00089 -0.00013 -0.00012 -0.00322 -0.00334 -0.00423 D4 -3.13950 -0.00018 0.00002 -0.00585 -0.00583 3.13785 D5 -2.12307 0.00002 -0.00103 0.01471 0.01369 -2.10937 D6 -0.07541 0.00011 -0.00018 0.01366 0.01348 -0.06192 D7 2.06522 0.00024 -0.00098 0.01680 0.01582 2.08104 D8 1.02139 -0.00002 -0.00090 0.01220 0.01130 1.03269 D9 3.06905 0.00006 -0.00005 0.01115 0.01110 3.08015 D10 -1.07351 0.00019 -0.00085 0.01429 0.01344 -1.06007 D11 2.96236 -0.00017 0.00076 0.01486 0.01563 2.97799 D12 0.93689 0.00009 -0.00013 0.01969 0.01956 0.95645 D13 -1.19007 0.00026 0.00043 0.02208 0.02251 -1.16756 D14 0.85743 -0.00032 0.00100 0.01348 0.01448 0.87191 D15 -1.16805 -0.00005 0.00011 0.01831 0.01842 -1.14963 D16 2.98818 0.00011 0.00067 0.02070 0.02136 3.00955 D17 -1.17277 -0.00007 0.00014 0.01820 0.01834 -1.15444 D18 3.08494 0.00020 -0.00076 0.02303 0.02227 3.10721 D19 0.95798 0.00036 -0.00020 0.02542 0.02522 0.98320 D20 -2.11087 -0.00002 0.00010 -0.00793 -0.00784 -2.11872 D21 1.01784 0.00002 -0.00007 -0.00531 -0.00538 1.01246 D22 0.01707 -0.00013 -0.00031 -0.00532 -0.00563 0.01144 D23 -3.13740 -0.00009 -0.00048 -0.00269 -0.00316 -3.14056 D24 2.05886 -0.00002 0.00053 -0.00604 -0.00551 2.05335 D25 -1.09561 0.00002 0.00037 -0.00342 -0.00305 -1.09866 D26 3.13215 0.00015 -0.00001 0.00508 0.00507 3.13722 D27 -0.01055 0.00008 -0.00005 0.00304 0.00299 -0.00756 D28 0.00395 0.00010 0.00016 0.00227 0.00244 0.00639 D29 -3.13876 0.00003 0.00013 0.00023 0.00036 -3.13839 Item Value Threshold Converged? Maximum Force 0.002633 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.057101 0.001800 NO RMS Displacement 0.016519 0.001200 NO Predicted change in Energy=-6.871076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.348522 0.968717 0.152990 2 6 0 1.716039 -0.127595 -0.291794 3 1 0 2.140680 1.390217 1.134690 4 1 0 3.098010 1.481580 -0.444003 5 1 0 1.956712 -0.516065 -1.284363 6 6 0 0.668578 -0.903093 0.470031 7 1 0 1.013097 -1.940609 0.598394 8 1 0 0.539780 -0.477848 1.473720 9 6 0 -0.711769 -0.948784 -0.250917 10 1 0 -1.363949 -1.661069 0.271639 11 1 0 -0.556764 -1.344481 -1.267336 12 6 0 -1.388433 0.397475 -0.331150 13 6 0 -2.598970 0.678222 0.174825 14 1 0 -0.823573 1.182807 -0.835169 15 1 0 -3.039984 1.668133 0.092852 16 1 0 -3.195396 -0.074370 0.688007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341554 0.000000 3 H 1.088392 2.125777 0.000000 4 H 1.086812 2.126606 1.848540 0.000000 5 H 2.103349 1.092715 3.085381 2.449357 0.000000 6 C 2.535035 1.509619 2.805018 3.524807 2.210651 7 H 3.232015 2.138593 3.557170 4.140631 2.542539 8 H 2.666163 2.150187 2.483443 3.749874 3.100996 9 C 3.633914 2.563255 3.940469 4.523092 2.894140 10 H 4.551076 3.486449 4.726270 5.504313 3.841740 11 H 3.976041 2.756471 4.530398 4.692747 2.646531 12 C 3.811239 3.148809 3.948273 4.616946 3.596271 13 C 4.956062 4.414338 4.888002 5.786529 4.930497 14 H 3.329336 2.908958 3.565131 3.952352 3.289061 15 H 5.434041 5.098270 5.291686 6.164251 5.624448 16 H 5.666507 5.008497 5.551418 6.580986 5.534397 6 7 8 9 10 6 C 0.000000 7 H 1.100731 0.000000 8 H 1.097640 1.769151 0.000000 9 C 1.557951 2.163380 2.182322 0.000000 10 H 2.178314 2.415628 2.543461 1.098068 0.000000 11 H 2.171344 2.510136 3.076825 1.101686 1.766415 12 C 2.562160 3.478224 2.782401 1.508882 2.145125 13 C 3.642057 4.481598 3.588228 2.527832 2.647062 14 H 2.877680 3.896689 3.153962 2.213036 3.099139 15 H 4.528455 5.450327 4.396219 3.519519 3.731574 16 H 3.957851 4.604595 3.838187 2.795457 2.458693 11 12 13 14 15 11 H 0.000000 12 C 2.145351 0.000000 13 C 3.215861 1.341727 0.000000 14 H 2.577817 1.090801 2.103980 0.000000 15 H 4.134288 2.126492 1.086801 2.451376 0.000000 16 H 3.521211 2.127542 1.088795 3.086439 1.847885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353334 -0.957927 0.143001 2 6 0 -1.714818 0.136034 -0.298942 3 1 0 -2.151479 -1.380154 1.125638 4 1 0 -3.102002 -1.468048 -0.457359 5 1 0 -1.949575 0.525352 -1.292595 6 6 0 -0.667958 0.907697 0.467590 7 1 0 -1.009231 1.946479 0.594376 8 1 0 -0.545260 0.482016 1.471858 9 6 0 0.715789 0.948279 -0.247120 10 1 0 1.368221 1.658177 0.278362 11 1 0 0.566832 1.344509 -1.264236 12 6 0 1.387846 -0.400465 -0.324272 13 6 0 2.595045 -0.685649 0.187168 14 1 0 0.822380 -1.183729 -0.830822 15 1 0 3.032777 -1.677179 0.107205 16 1 0 3.191915 0.064761 0.703024 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0504070 1.8438394 1.5999336 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9718240883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570449623 A.U. after 11 cycles Convg = 0.1131D-08 -V/T = 2.0064 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 0.000307504 0.000040742 0.000012785 2 6 -0.000238907 -0.000318092 0.000461944 3 1 -0.000088633 -0.000124576 -0.000171173 4 1 -0.000163669 -0.000178680 0.000027368 5 1 0.000014122 0.000293693 0.000010056 6 6 0.000084220 0.000315788 -0.000798289 7 1 0.000058276 -0.000042102 0.000255365 8 1 0.000068929 -0.000050092 0.000012144 9 6 0.000117768 0.000758455 0.000388148 10 1 0.000026325 0.000041516 -0.000139634 11 1 -0.000092891 -0.000216882 -0.000088021 12 6 -0.000022358 -0.000661774 0.000015238 13 6 -0.000247116 0.000242855 -0.000060881 14 1 -0.000209438 0.000009478 0.000180505 15 1 0.000168295 -0.000159325 -0.000043163 16 1 0.000217573 0.000048997 -0.000062391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798289 RMS 0.000252565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000530049 RMS 0.000166305 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.84D-05 DEPred=-6.87D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 7.35D-02 DXNew= 6.6472D-01 2.2037D-01 Trust test= 1.14D+00 RLast= 7.35D-02 DXMaxT set to 3.95D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.00584 0.00653 0.01706 0.01713 Eigenvalues --- 0.03158 0.03195 0.03195 0.03206 0.03976 Eigenvalues --- 0.04048 0.05181 0.05402 0.09413 0.09582 Eigenvalues --- 0.12824 0.13045 0.14472 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.21590 0.21976 Eigenvalues --- 0.22000 0.22606 0.28488 0.30538 0.31476 Eigenvalues --- 0.34884 0.35179 0.35515 0.35570 0.36335 Eigenvalues --- 0.36626 0.36657 0.36730 0.36797 0.36916 Eigenvalues --- 0.62836 0.66277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.26377356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16716 -0.16716 Iteration 1 RMS(Cart)= 0.01245400 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00006618 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53517 -0.00023 -0.00052 -0.00012 -0.00064 2.53453 R2 2.05676 -0.00018 -0.00001 -0.00048 -0.00049 2.05627 R3 2.05378 -0.00021 -0.00011 -0.00056 -0.00067 2.05311 R4 2.06493 -0.00011 0.00011 -0.00027 -0.00016 2.06477 R5 2.85277 -0.00044 -0.00108 -0.00143 -0.00250 2.85026 R6 2.08008 0.00009 0.00027 0.00034 0.00061 2.08069 R7 2.07424 -0.00002 0.00029 -0.00001 0.00028 2.07452 R8 2.94410 -0.00005 -0.00127 0.00010 -0.00117 2.94294 R9 2.07505 -0.00011 0.00023 -0.00031 -0.00008 2.07497 R10 2.08188 0.00015 0.00034 0.00053 0.00086 2.08275 R11 2.85137 -0.00042 -0.00111 -0.00132 -0.00243 2.84894 R12 2.53550 -0.00016 -0.00052 0.00001 -0.00051 2.53499 R13 2.06132 -0.00018 0.00017 -0.00051 -0.00034 2.06098 R14 2.05376 -0.00021 -0.00011 -0.00054 -0.00066 2.05310 R15 2.05752 -0.00018 -0.00001 -0.00048 -0.00049 2.05703 A1 2.12408 -0.00009 -0.00037 -0.00057 -0.00094 2.12315 A2 2.12779 -0.00008 -0.00037 -0.00048 -0.00085 2.12694 A3 2.03130 0.00016 0.00074 0.00105 0.00180 2.03310 A4 2.08041 -0.00025 -0.00080 -0.00167 -0.00247 2.07794 A5 2.18904 0.00004 -0.00035 0.00032 -0.00003 2.18901 A6 2.01373 0.00021 0.00114 0.00136 0.00250 2.01623 A7 1.90274 -0.00012 0.00042 -0.00040 0.00002 1.90276 A8 1.92181 -0.00019 0.00024 -0.00094 -0.00070 1.92111 A9 1.97828 0.00047 0.00006 0.00321 0.00327 1.98154 A10 1.87052 -0.00004 -0.00035 -0.00240 -0.00275 1.86778 A11 1.87930 -0.00010 -0.00054 -0.00013 -0.00067 1.87863 A12 1.90768 -0.00005 0.00013 0.00036 0.00049 1.90816 A13 1.90184 -0.00009 -0.00037 -0.00049 -0.00085 1.90099 A14 1.88895 -0.00013 -0.00017 0.00014 -0.00003 1.88892 A15 1.97770 0.00053 0.00012 0.00353 0.00365 1.98136 A16 1.86464 -0.00003 -0.00031 -0.00233 -0.00264 1.86200 A17 1.91528 -0.00023 0.00104 -0.00194 -0.00090 1.91438 A18 1.91187 -0.00009 -0.00036 0.00076 0.00040 1.91227 A19 2.17882 0.00017 -0.00032 0.00098 0.00066 2.17948 A20 2.02051 0.00011 0.00111 0.00078 0.00190 2.02240 A21 2.08381 -0.00028 -0.00079 -0.00176 -0.00255 2.08126 A22 2.12735 -0.00006 -0.00034 -0.00034 -0.00069 2.12666 A23 2.12626 -0.00011 -0.00042 -0.00071 -0.00112 2.12513 A24 2.02958 0.00017 0.00076 0.00106 0.00181 2.03139 D1 -3.14139 -0.00005 -0.00029 -0.00176 -0.00205 3.13975 D2 0.00070 -0.00005 -0.00071 -0.00179 -0.00249 -0.00180 D3 -0.00423 0.00000 -0.00056 0.00016 -0.00040 -0.00464 D4 3.13785 0.00000 -0.00097 0.00012 -0.00085 3.13700 D5 -2.10937 0.00019 0.00229 0.01544 0.01773 -2.09164 D6 -0.06192 -0.00004 0.00225 0.01176 0.01401 -0.04791 D7 2.08104 0.00009 0.00264 0.01381 0.01646 2.09750 D8 1.03269 0.00018 0.00189 0.01542 0.01730 1.05000 D9 3.08015 -0.00004 0.00186 0.01173 0.01358 3.09373 D10 -1.06007 0.00009 0.00225 0.01379 0.01603 -1.04404 D11 2.97799 -0.00006 0.00261 -0.00869 -0.00608 2.97191 D12 0.95645 0.00009 0.00327 -0.00576 -0.00249 0.95396 D13 -1.16756 -0.00005 0.00376 -0.00913 -0.00537 -1.17293 D14 0.87191 -0.00013 0.00242 -0.01011 -0.00768 0.86423 D15 -1.14963 0.00001 0.00308 -0.00717 -0.00409 -1.15372 D16 3.00955 -0.00013 0.00357 -0.01055 -0.00698 3.00257 D17 -1.15444 0.00000 0.00307 -0.00739 -0.00432 -1.15876 D18 3.10721 0.00014 0.00372 -0.00445 -0.00073 3.10648 D19 0.98320 0.00000 0.00422 -0.00783 -0.00361 0.97959 D20 -2.11872 -0.00001 -0.00131 -0.00375 -0.00506 -2.12377 D21 1.01246 -0.00001 -0.00090 -0.00389 -0.00478 1.00768 D22 0.01144 0.00007 -0.00094 -0.00335 -0.00429 0.00715 D23 -3.14056 0.00007 -0.00053 -0.00349 -0.00402 3.13861 D24 2.05335 -0.00014 -0.00092 -0.00685 -0.00777 2.04557 D25 -1.09866 -0.00014 -0.00051 -0.00699 -0.00750 -1.10616 D26 3.13722 0.00001 0.00085 0.00012 0.00096 3.13818 D27 -0.00756 0.00004 0.00050 0.00140 0.00190 -0.00567 D28 0.00639 0.00001 0.00041 0.00025 0.00065 0.00704 D29 -3.13839 0.00004 0.00006 0.00153 0.00159 -3.13680 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.046000 0.001800 NO RMS Displacement 0.012443 0.001200 NO Predicted change in Energy=-1.149913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363895 0.961475 0.155038 2 6 0 1.717421 -0.124753 -0.293330 3 1 0 2.165022 1.378056 1.140402 4 1 0 3.114412 1.470112 -0.443633 5 1 0 1.949178 -0.506275 -1.290611 6 6 0 0.668595 -0.894811 0.469513 7 1 0 1.011824 -1.932387 0.603503 8 1 0 0.541597 -0.466426 1.472258 9 6 0 -0.712291 -0.943647 -0.248858 10 1 0 -1.361011 -1.658115 0.274937 11 1 0 -0.558406 -1.341965 -1.264921 12 6 0 -1.395832 0.397599 -0.330543 13 6 0 -2.609410 0.671824 0.170992 14 1 0 -0.835510 1.187613 -0.831917 15 1 0 -3.054874 1.659157 0.086637 16 1 0 -3.202031 -0.084222 0.682951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341214 0.000000 3 H 1.088133 2.124705 0.000000 4 H 1.086459 2.125505 1.849049 0.000000 5 H 2.101471 1.092630 3.083361 2.445658 0.000000 6 C 2.533522 1.508295 2.802732 3.522600 2.211083 7 H 3.225470 2.137689 3.546429 4.134534 2.549529 8 H 2.663596 2.148628 2.479466 3.747025 3.101019 9 C 3.640816 2.564384 3.949592 4.528557 2.891360 10 H 4.555388 3.485810 4.732893 5.507410 3.838624 11 H 3.982708 2.757713 4.538849 4.698072 2.643296 12 C 3.832661 3.156989 3.975506 4.637388 3.595526 13 C 4.981758 4.423979 4.922775 5.811812 4.930003 14 H 3.355802 2.920589 3.595761 3.979001 3.291526 15 H 5.463926 5.108963 5.332611 6.194918 5.623739 16 H 5.687856 5.015553 5.581467 6.601711 5.532452 6 7 8 9 10 6 C 0.000000 7 H 1.101055 0.000000 8 H 1.097788 1.767736 0.000000 9 C 1.557334 2.162567 2.182250 0.000000 10 H 2.177107 2.411126 2.544330 1.098028 0.000000 11 H 2.171115 2.511021 3.077129 1.102143 1.765018 12 C 2.563644 3.478229 2.783929 1.507594 2.143310 13 C 3.645378 4.481329 3.594127 2.526872 2.645358 14 H 2.879678 3.899676 3.153013 2.213010 3.098298 15 H 4.531398 5.450171 4.401437 3.517789 3.729466 16 H 3.960348 4.602021 3.844975 2.793866 2.456210 11 12 13 14 15 11 H 0.000000 12 C 2.144860 0.000000 13 C 3.213069 1.341458 0.000000 14 H 2.581288 1.090624 2.102044 0.000000 15 H 4.131076 2.125556 1.086453 2.447789 0.000000 16 H 3.516372 2.126423 1.088534 3.084285 1.848408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369873 -0.947931 0.144280 2 6 0 -1.715952 0.134578 -0.302281 3 1 0 -2.178348 -1.363790 1.131403 4 1 0 -3.119410 -1.454108 -0.457692 5 1 0 -1.940456 0.515510 -1.301445 6 6 0 -0.667817 0.901076 0.465081 7 1 0 -1.007005 1.940436 0.595486 8 1 0 -0.548314 0.473771 1.469207 9 6 0 0.717216 0.942389 -0.245741 10 1 0 1.366318 1.654738 0.280462 11 1 0 0.570763 1.339729 -1.263283 12 6 0 1.395024 -0.402112 -0.321470 13 6 0 2.604547 -0.681072 0.187198 14 1 0 0.833847 -1.190375 -0.824641 15 1 0 3.045926 -1.670576 0.106909 16 1 0 3.197808 0.073092 0.701187 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1240389 1.8294752 1.5926884 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8916618674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570461908 A.U. after 10 cycles Convg = 0.4764D-08 -V/T = 2.0064 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 0.000170193 0.000210775 0.000128860 2 6 -0.000068876 -0.000059351 -0.000176053 3 1 0.000021952 0.000041528 -0.000019421 4 1 0.000023165 0.000002213 0.000033034 5 1 -0.000096048 -0.000006443 -0.000001283 6 6 -0.000102689 -0.000177376 -0.000071085 7 1 0.000016654 0.000027103 0.000063654 8 1 0.000001604 0.000018121 -0.000037301 9 6 0.000141998 -0.000193811 0.000014317 10 1 -0.000022790 0.000025212 -0.000017861 11 1 -0.000015493 0.000000306 0.000053109 12 6 0.000151841 0.000071908 -0.000056983 13 6 -0.000239664 0.000041721 0.000078596 14 1 0.000067467 -0.000012724 -0.000005165 15 1 -0.000016394 -0.000016679 0.000009842 16 1 -0.000032919 0.000027496 0.000003738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239664 RMS 0.000086977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000357993 RMS 0.000071154 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-05 DEPred=-1.15D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 4.54D-02 DXNew= 6.6472D-01 1.3619D-01 Trust test= 1.07D+00 RLast= 4.54D-02 DXMaxT set to 3.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00424 0.00654 0.01702 0.01709 Eigenvalues --- 0.03138 0.03195 0.03198 0.03212 0.03980 Eigenvalues --- 0.04039 0.05300 0.05405 0.09450 0.09606 Eigenvalues --- 0.12834 0.13086 0.15902 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16137 0.21949 0.21990 Eigenvalues --- 0.22254 0.22583 0.28421 0.31459 0.31821 Eigenvalues --- 0.35015 0.35185 0.35518 0.35650 0.36362 Eigenvalues --- 0.36613 0.36656 0.36738 0.36797 0.37538 Eigenvalues --- 0.62859 0.68826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.66578709D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04591 -0.01555 -0.03036 Iteration 1 RMS(Cart)= 0.00604667 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53453 0.00036 -0.00012 0.00056 0.00043 2.53496 R2 2.05627 0.00000 -0.00002 -0.00004 -0.00006 2.05621 R3 2.05311 0.00000 -0.00005 -0.00006 -0.00011 2.05300 R4 2.06477 -0.00002 0.00001 -0.00005 -0.00004 2.06473 R5 2.85026 0.00014 -0.00031 0.00021 -0.00010 2.85017 R6 2.08069 -0.00001 0.00008 0.00004 0.00012 2.08081 R7 2.07452 -0.00003 0.00007 -0.00003 0.00003 2.07455 R8 2.94294 -0.00006 -0.00028 -0.00033 -0.00061 2.94232 R9 2.07497 -0.00001 0.00004 -0.00003 0.00001 2.07498 R10 2.08275 -0.00005 0.00010 -0.00004 0.00006 2.08281 R11 2.84894 0.00013 -0.00031 0.00020 -0.00011 2.84883 R12 2.53499 0.00030 -0.00012 0.00048 0.00036 2.53535 R13 2.06098 0.00003 0.00002 0.00007 0.00009 2.06107 R14 2.05310 -0.00001 -0.00005 -0.00007 -0.00012 2.05298 R15 2.05703 0.00000 -0.00002 -0.00004 -0.00006 2.05697 A1 2.12315 0.00004 -0.00011 0.00017 0.00006 2.12320 A2 2.12694 0.00001 -0.00011 -0.00001 -0.00011 2.12682 A3 2.03310 -0.00005 0.00022 -0.00016 0.00005 2.03315 A4 2.07794 0.00004 -0.00026 0.00008 -0.00017 2.07777 A5 2.18901 0.00005 -0.00006 0.00024 0.00018 2.18919 A6 2.01623 -0.00010 0.00032 -0.00033 -0.00001 2.01623 A7 1.90276 0.00003 0.00008 0.00050 0.00058 1.90333 A8 1.92111 -0.00003 0.00001 -0.00063 -0.00062 1.92049 A9 1.98154 -0.00002 0.00016 0.00026 0.00042 1.98196 A10 1.86778 -0.00002 -0.00019 -0.00044 -0.00063 1.86715 A11 1.87863 0.00002 -0.00013 0.00033 0.00020 1.87883 A12 1.90816 0.00002 0.00005 -0.00003 0.00001 1.90818 A13 1.90099 0.00007 -0.00011 0.00065 0.00055 1.90154 A14 1.88892 0.00000 -0.00003 -0.00027 -0.00030 1.88861 A15 1.98136 -0.00008 0.00019 -0.00001 0.00018 1.98154 A16 1.86200 -0.00002 -0.00018 -0.00030 -0.00048 1.86152 A17 1.91438 0.00001 0.00015 0.00006 0.00021 1.91459 A18 1.91227 0.00002 -0.00005 -0.00015 -0.00020 1.91208 A19 2.17948 0.00008 -0.00003 0.00044 0.00041 2.17989 A20 2.02240 -0.00010 0.00029 -0.00040 -0.00011 2.02230 A21 2.08126 0.00002 -0.00026 -0.00004 -0.00030 2.08096 A22 2.12666 0.00000 -0.00009 -0.00007 -0.00017 2.12649 A23 2.12513 0.00005 -0.00013 0.00018 0.00005 2.12519 A24 2.03139 -0.00004 0.00022 -0.00011 0.00011 2.03151 D1 3.13975 -0.00001 -0.00015 -0.00016 -0.00031 3.13944 D2 -0.00180 -0.00002 -0.00024 -0.00109 -0.00133 -0.00313 D3 -0.00464 -0.00002 -0.00012 -0.00048 -0.00060 -0.00524 D4 3.13700 -0.00003 -0.00022 -0.00141 -0.00163 3.13537 D5 -2.09164 0.00006 0.00123 0.00850 0.00973 -2.08191 D6 -0.04791 0.00004 0.00105 0.00790 0.00895 -0.03896 D7 2.09750 0.00003 0.00124 0.00756 0.00880 2.10630 D8 1.05000 0.00005 0.00114 0.00760 0.00873 1.05873 D9 3.09373 0.00003 0.00096 0.00700 0.00796 3.10169 D10 -1.04404 0.00002 0.00114 0.00666 0.00780 -1.03624 D11 2.97191 0.00004 0.00020 0.00505 0.00525 2.97716 D12 0.95396 0.00002 0.00048 0.00521 0.00569 0.95965 D13 -1.17293 0.00005 0.00044 0.00560 0.00604 -1.16689 D14 0.86423 0.00000 0.00009 0.00403 0.00412 0.86834 D15 -1.15372 -0.00001 0.00037 0.00419 0.00456 -1.14916 D16 3.00257 0.00001 0.00033 0.00458 0.00491 3.00748 D17 -1.15876 0.00000 0.00036 0.00438 0.00474 -1.15402 D18 3.10648 -0.00002 0.00064 0.00454 0.00519 3.11166 D19 0.97959 0.00001 0.00060 0.00494 0.00554 0.98512 D20 -2.12377 -0.00005 -0.00047 -0.00432 -0.00479 -2.12857 D21 1.00768 -0.00004 -0.00038 -0.00387 -0.00425 1.00343 D22 0.00715 -0.00001 -0.00037 -0.00344 -0.00381 0.00335 D23 3.13861 0.00000 -0.00028 -0.00298 -0.00326 3.13535 D24 2.04557 -0.00001 -0.00052 -0.00386 -0.00438 2.04119 D25 -1.10616 -0.00001 -0.00044 -0.00340 -0.00384 -1.11000 D26 3.13818 0.00001 0.00020 0.00042 0.00062 3.13880 D27 -0.00567 0.00000 0.00018 0.00023 0.00041 -0.00526 D28 0.00704 0.00000 0.00010 -0.00004 0.00006 0.00710 D29 -3.13680 -0.00001 0.00008 -0.00024 -0.00016 -3.13696 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.020316 0.001800 NO RMS Displacement 0.006047 0.001200 NO Predicted change in Energy=-1.880563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367111 0.960706 0.157285 2 6 0 1.714784 -0.120676 -0.294990 3 1 0 2.175220 1.370953 1.146645 4 1 0 3.115747 1.471119 -0.442124 5 1 0 1.939555 -0.495524 -1.296371 6 6 0 0.669352 -0.894182 0.468922 7 1 0 1.014963 -1.931211 0.601532 8 1 0 0.544116 -0.467177 1.472495 9 6 0 -0.713022 -0.945038 -0.245735 10 1 0 -1.360983 -1.657692 0.281474 11 1 0 -0.561430 -1.346979 -1.260747 12 6 0 -1.396285 0.396061 -0.330958 13 6 0 -2.610902 0.671779 0.167753 14 1 0 -0.835086 1.185003 -0.833138 15 1 0 -3.055842 1.658990 0.080096 16 1 0 -3.204720 -0.082897 0.680278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341443 0.000000 3 H 1.088099 2.124917 0.000000 4 H 1.086402 2.125596 1.849003 0.000000 5 H 2.101553 1.092610 3.083440 2.445578 0.000000 6 C 2.533794 1.508244 2.803174 3.522712 2.211019 7 H 3.223172 2.138115 3.542263 4.132597 2.553058 8 H 2.663069 2.148146 2.478992 3.746471 3.100754 9 C 3.644379 2.564418 3.955310 4.531651 2.888262 10 H 4.557424 3.486413 4.735604 5.509462 3.838461 11 H 3.989057 2.760010 4.546641 4.704620 2.642190 12 C 3.836711 3.153897 3.986148 4.639671 3.585355 13 C 4.986402 4.421954 4.934982 5.814242 4.920662 14 H 3.359362 2.914831 3.607778 3.980432 3.276795 15 H 5.468270 5.105563 5.346448 6.196493 5.611647 16 H 5.692796 5.015386 5.592400 6.604775 5.526388 6 7 8 9 10 6 C 0.000000 7 H 1.101118 0.000000 8 H 1.097805 1.767390 0.000000 9 C 1.557009 2.162482 2.181986 0.000000 10 H 2.177234 2.412959 2.542688 1.098034 0.000000 11 H 2.170623 2.508870 3.076833 1.102174 1.764731 12 C 2.563473 3.478484 2.786177 1.507535 2.143414 13 C 3.647328 4.484487 3.599127 2.527256 2.646066 14 H 2.877795 3.897660 3.154020 2.212921 3.098362 15 H 4.532874 5.452788 4.406706 3.517945 3.730078 16 H 3.963747 4.607406 3.850851 2.794521 2.457314 11 12 13 14 15 11 H 0.000000 12 C 2.144687 0.000000 13 C 3.211905 1.341651 0.000000 14 H 2.582377 1.090669 2.102072 0.000000 15 H 4.129868 2.125578 1.086389 2.447533 0.000000 16 H 3.514608 2.126602 1.088502 3.084342 1.848392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374120 -0.944898 0.146160 2 6 0 -1.713112 0.131451 -0.305514 3 1 0 -2.190726 -1.352877 1.138067 4 1 0 -3.121684 -1.453271 -0.456314 5 1 0 -1.929499 0.504167 -1.309534 6 6 0 -0.668387 0.901862 0.462481 7 1 0 -1.009231 1.941170 0.589474 8 1 0 -0.551825 0.477532 1.468231 9 6 0 0.718746 0.942908 -0.243532 10 1 0 1.367188 1.653819 0.285437 11 1 0 0.575767 1.342279 -1.260807 12 6 0 1.395289 -0.402121 -0.319991 13 6 0 2.605213 -0.682703 0.187341 14 1 0 0.833037 -1.189701 -0.823130 15 1 0 3.045365 -1.672579 0.105768 16 1 0 3.199832 0.070470 0.701145 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1296287 1.8277657 1.5916392 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8744455883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570464135 A.U. after 9 cycles Convg = 0.5725D-08 -V/T = 2.0064 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 0.000001601 -0.000038922 0.000049564 2 6 0.000121270 0.000066400 -0.000141405 3 1 0.000013132 0.000042592 0.000000506 4 1 0.000026472 0.000033171 0.000002148 5 1 -0.000063417 -0.000027638 -0.000016591 6 6 -0.000137396 -0.000107297 0.000150597 7 1 0.000036737 0.000047402 -0.000010418 8 1 -0.000007515 0.000024752 -0.000014062 9 6 0.000114036 -0.000232805 -0.000098390 10 1 0.000003320 0.000033330 0.000012729 11 1 -0.000017079 0.000026938 0.000021886 12 6 -0.000068666 0.000184825 0.000008183 13 6 -0.000006184 -0.000053578 -0.000007599 14 1 0.000055140 -0.000033226 0.000007321 15 1 -0.000035694 0.000018570 0.000014109 16 1 -0.000035758 0.000015485 0.000021422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232805 RMS 0.000070585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161440 RMS 0.000038767 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.23D-06 DEPred=-1.88D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 2.83D-02 DXNew= 6.6472D-01 8.4840D-02 Trust test= 1.18D+00 RLast= 2.83D-02 DXMaxT set to 3.95D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00252 0.00300 0.00654 0.01702 0.01712 Eigenvalues --- 0.03128 0.03195 0.03196 0.03224 0.03997 Eigenvalues --- 0.04273 0.05400 0.05548 0.09456 0.09585 Eigenvalues --- 0.13026 0.13085 0.15953 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16046 0.21952 0.21984 Eigenvalues --- 0.22111 0.23168 0.28539 0.31449 0.31989 Eigenvalues --- 0.35018 0.35200 0.35535 0.35613 0.36363 Eigenvalues --- 0.36640 0.36673 0.36788 0.36802 0.37742 Eigenvalues --- 0.62883 0.67307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.48969268D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34288 -0.28248 -0.10455 0.04415 Iteration 1 RMS(Cart)= 0.00450964 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53496 0.00007 0.00025 -0.00010 0.00014 2.53510 R2 2.05621 0.00002 -0.00005 0.00006 0.00001 2.05622 R3 2.05300 0.00003 -0.00005 0.00008 0.00003 2.05303 R4 2.06473 0.00001 -0.00005 0.00007 0.00002 2.06476 R5 2.85017 0.00015 0.00010 0.00029 0.00039 2.85056 R6 2.08081 -0.00003 0.00001 -0.00006 -0.00005 2.08076 R7 2.07455 0.00000 -0.00005 0.00008 0.00003 2.07459 R8 2.94232 0.00001 0.00005 -0.00040 -0.00034 2.94198 R9 2.07498 -0.00002 -0.00006 0.00001 -0.00005 2.07494 R10 2.08281 -0.00003 -0.00002 -0.00003 -0.00004 2.08276 R11 2.84883 0.00016 0.00011 0.00031 0.00042 2.84924 R12 2.53535 0.00007 0.00023 -0.00009 0.00014 2.53550 R13 2.06107 0.00000 -0.00004 0.00007 0.00003 2.06110 R14 2.05298 0.00003 -0.00005 0.00008 0.00003 2.05301 R15 2.05697 0.00002 -0.00005 0.00006 0.00001 2.05699 A1 2.12320 0.00003 0.00006 0.00013 0.00019 2.12339 A2 2.12682 0.00002 0.00001 0.00001 0.00002 2.12684 A3 2.03315 -0.00005 -0.00007 -0.00014 -0.00021 2.03295 A4 2.07777 0.00006 0.00000 0.00029 0.00029 2.07805 A5 2.18919 0.00000 0.00015 -0.00016 -0.00001 2.18918 A6 2.01623 -0.00006 -0.00015 -0.00013 -0.00028 2.01595 A7 1.90333 -0.00003 0.00009 -0.00048 -0.00040 1.90294 A8 1.92049 0.00002 -0.00032 0.00035 0.00003 1.92052 A9 1.98196 -0.00004 0.00032 -0.00039 -0.00007 1.98189 A10 1.86715 0.00000 -0.00029 0.00026 -0.00003 1.86712 A11 1.87883 0.00003 0.00017 0.00000 0.00018 1.87901 A12 1.90818 0.00001 0.00000 0.00029 0.00029 1.90846 A13 1.90154 0.00002 0.00023 -0.00003 0.00020 1.90174 A14 1.88861 0.00002 -0.00006 0.00021 0.00015 1.88876 A15 1.98154 -0.00005 0.00025 -0.00047 -0.00022 1.98132 A16 1.86152 0.00000 -0.00024 0.00030 0.00006 1.86157 A17 1.91459 0.00000 -0.00026 0.00014 -0.00012 1.91447 A18 1.91208 0.00001 0.00005 -0.00010 -0.00005 1.91203 A19 2.17989 0.00001 0.00027 -0.00009 0.00017 2.18006 A20 2.02230 -0.00007 -0.00022 -0.00017 -0.00039 2.02191 A21 2.08096 0.00006 -0.00005 0.00027 0.00022 2.08118 A22 2.12649 0.00001 -0.00001 -0.00002 -0.00003 2.12646 A23 2.12519 0.00004 0.00006 0.00017 0.00023 2.12541 A24 2.03151 -0.00005 -0.00005 -0.00014 -0.00019 2.03131 D1 3.13944 -0.00001 -0.00015 -0.00039 -0.00054 3.13890 D2 -0.00313 -0.00001 -0.00042 -0.00071 -0.00113 -0.00426 D3 -0.00524 0.00000 -0.00008 -0.00017 -0.00026 -0.00549 D4 3.13537 0.00000 -0.00035 -0.00049 -0.00085 3.13453 D5 -2.08191 0.00002 0.00380 0.00345 0.00725 -2.07466 D6 -0.03896 0.00002 0.00332 0.00368 0.00700 -0.03196 D7 2.10630 0.00002 0.00331 0.00404 0.00735 2.11365 D8 1.05873 0.00002 0.00354 0.00314 0.00668 1.06541 D9 3.10169 0.00001 0.00306 0.00337 0.00643 3.10812 D10 -1.03624 0.00002 0.00305 0.00373 0.00678 -1.02947 D11 2.97716 0.00000 0.00074 -0.00227 -0.00153 2.97563 D12 0.95965 -0.00003 0.00094 -0.00272 -0.00178 0.95787 D13 -1.16689 -0.00003 0.00075 -0.00243 -0.00168 -1.16857 D14 0.86834 0.00003 0.00031 -0.00141 -0.00111 0.86724 D15 -1.14916 0.00001 0.00050 -0.00186 -0.00136 -1.15052 D16 3.00748 0.00001 0.00032 -0.00158 -0.00126 3.00623 D17 -1.15402 0.00000 0.00055 -0.00187 -0.00132 -1.15534 D18 3.11166 -0.00002 0.00075 -0.00232 -0.00157 3.11009 D19 0.98512 -0.00002 0.00057 -0.00204 -0.00147 0.98365 D20 -2.12857 -0.00001 -0.00160 -0.00218 -0.00378 -2.13235 D21 1.00343 -0.00001 -0.00151 -0.00210 -0.00361 0.99982 D22 0.00335 -0.00002 -0.00132 -0.00244 -0.00376 -0.00041 D23 3.13535 -0.00002 -0.00122 -0.00236 -0.00358 3.13176 D24 2.04119 -0.00001 -0.00173 -0.00206 -0.00378 2.03741 D25 -1.11000 -0.00001 -0.00163 -0.00198 -0.00361 -1.11361 D26 3.13880 0.00000 0.00005 0.00019 0.00024 3.13904 D27 -0.00526 0.00000 0.00012 0.00026 0.00038 -0.00488 D28 0.00710 0.00000 -0.00005 0.00011 0.00007 0.00717 D29 -3.13696 0.00000 0.00003 0.00018 0.00021 -3.13675 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.018102 0.001800 NO RMS Displacement 0.004510 0.001200 NO Predicted change in Energy=-7.064467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371967 0.958663 0.157381 2 6 0 1.714248 -0.119085 -0.295984 3 1 0 2.184799 1.366899 1.148484 4 1 0 3.120422 1.468246 -0.442990 5 1 0 1.933950 -0.491786 -1.299302 6 6 0 0.669229 -0.891894 0.469601 7 1 0 1.015658 -1.928450 0.603539 8 1 0 0.544296 -0.463509 1.472643 9 6 0 -0.713112 -0.944503 -0.244598 10 1 0 -1.360286 -1.657670 0.282832 11 1 0 -0.561458 -1.346304 -1.259631 12 6 0 -1.397838 0.396105 -0.329705 13 6 0 -2.614357 0.669763 0.165696 14 1 0 -0.835802 1.186252 -0.829084 15 1 0 -3.060141 1.656609 0.078010 16 1 0 -3.208997 -0.086100 0.675527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341519 0.000000 3 H 1.088105 2.125101 0.000000 4 H 1.086418 2.125690 1.848905 0.000000 5 H 2.101806 1.092622 3.083714 2.445959 0.000000 6 C 2.534041 1.508450 2.803566 3.522987 2.211023 7 H 3.220878 2.137983 3.538811 4.130714 2.555008 8 H 2.663244 2.148362 2.479259 3.746699 3.100906 9 C 3.647100 2.564378 3.959942 4.533950 2.885185 10 H 4.559677 3.486407 4.739726 5.511345 3.835939 11 H 3.990712 2.759261 4.549991 4.705831 2.637961 12 C 3.842545 3.154621 3.995344 4.645104 3.581798 13 C 4.994693 4.424053 4.948108 5.822007 4.917572 14 H 3.363732 2.913907 3.614892 3.985010 3.272376 15 H 5.477338 5.107617 5.360900 6.205343 5.608345 16 H 5.701505 5.018293 5.606062 6.612762 5.523987 6 7 8 9 10 6 C 0.000000 7 H 1.101091 0.000000 8 H 1.097823 1.767364 0.000000 9 C 1.556828 2.162437 2.182051 0.000000 10 H 2.177206 2.412734 2.543444 1.098009 0.000000 11 H 2.170558 2.509500 3.076905 1.102150 1.764728 12 C 2.563317 3.478428 2.785548 1.507754 2.143503 13 C 3.648707 4.485468 3.601320 2.527633 2.646386 14 H 2.875829 3.896368 3.150290 2.212870 3.098279 15 H 4.533918 5.453528 4.408159 3.518296 3.730403 16 H 3.966402 4.609463 3.855521 2.795161 2.458002 11 12 13 14 15 11 H 0.000000 12 C 2.144827 0.000000 13 C 3.210993 1.341726 0.000000 14 H 2.583500 1.090685 2.102285 0.000000 15 H 4.129187 2.125642 1.086406 2.447803 0.000000 16 H 3.513177 2.126808 1.088510 3.084605 1.848301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379575 -0.941456 0.146462 2 6 0 -1.712520 0.130435 -0.307151 3 1 0 -2.201397 -1.346470 1.140539 4 1 0 -3.127020 -1.449245 -0.456680 5 1 0 -1.923359 0.500053 -1.313506 6 6 0 -0.668067 0.900422 0.462042 7 1 0 -1.009262 1.939565 0.589203 8 1 0 -0.552321 0.475676 1.467731 9 6 0 0.719268 0.941817 -0.243152 10 1 0 1.367121 1.653462 0.285500 11 1 0 0.576725 1.340084 -1.260895 12 6 0 1.396630 -0.403142 -0.317920 13 6 0 2.608201 -0.681775 0.186748 14 1 0 0.833273 -1.192142 -0.817623 15 1 0 3.048732 -1.671590 0.106287 16 1 0 3.203889 0.072797 0.697268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1497854 1.8236997 1.5894363 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8366372110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570464971 A.U. after 9 cycles Convg = 0.5163D-08 -V/T = 2.0064 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 -0.000047668 -0.000073668 -0.000019765 2 6 0.000088276 0.000099156 -0.000025284 3 1 0.000006263 0.000015101 0.000003720 4 1 0.000015311 0.000023154 -0.000004631 5 1 -0.000024141 -0.000021798 -0.000001171 6 6 -0.000052528 -0.000041777 0.000083745 7 1 0.000030437 0.000008777 -0.000007438 8 1 0.000003614 0.000009033 -0.000021361 9 6 0.000022895 -0.000107599 -0.000036160 10 1 -0.000007175 0.000017192 0.000005563 11 1 -0.000008496 0.000018192 0.000009209 12 6 -0.000088757 0.000100255 0.000022538 13 6 0.000075310 -0.000046705 -0.000030551 14 1 0.000022983 -0.000015931 0.000000730 15 1 -0.000021710 0.000015423 0.000011634 16 1 -0.000014614 0.000001196 0.000009222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107599 RMS 0.000042091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065170 RMS 0.000019757 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.36D-07 DEPred=-7.06D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.98D-02 DXMaxT set to 3.95D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00233 0.00296 0.00655 0.01703 0.01713 Eigenvalues --- 0.03141 0.03194 0.03196 0.03225 0.04014 Eigenvalues --- 0.04307 0.05315 0.05402 0.09448 0.09513 Eigenvalues --- 0.12831 0.13145 0.14573 0.15999 0.16000 Eigenvalues --- 0.16001 0.16007 0.16037 0.21954 0.21985 Eigenvalues --- 0.22052 0.22909 0.28736 0.30115 0.31475 Eigenvalues --- 0.34969 0.35206 0.35543 0.35670 0.36377 Eigenvalues --- 0.36639 0.36671 0.36779 0.36799 0.38049 Eigenvalues --- 0.62886 0.70205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.27943636D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32771 -0.36975 -0.00604 0.04605 0.00203 Iteration 1 RMS(Cart)= 0.00101909 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53510 -0.00005 0.00007 -0.00016 -0.00009 2.53501 R2 2.05622 0.00001 0.00003 0.00000 0.00003 2.05625 R3 2.05303 0.00002 0.00005 0.00002 0.00007 2.05310 R4 2.06476 0.00000 0.00002 -0.00002 0.00000 2.06475 R5 2.85056 0.00006 0.00026 0.00003 0.00029 2.85085 R6 2.08076 0.00000 -0.00005 0.00005 -0.00001 2.08075 R7 2.07459 -0.00002 -0.00001 -0.00006 -0.00007 2.07452 R8 2.94198 0.00003 -0.00001 0.00009 0.00007 2.94205 R9 2.07494 -0.00001 -0.00002 -0.00002 -0.00003 2.07490 R10 2.08276 -0.00002 -0.00006 -0.00001 -0.00007 2.08269 R11 2.84924 0.00007 0.00027 0.00003 0.00030 2.84955 R12 2.53550 -0.00005 0.00006 -0.00015 -0.00009 2.53540 R13 2.06110 0.00000 0.00002 -0.00002 0.00000 2.06110 R14 2.05301 0.00002 0.00005 0.00003 0.00007 2.05308 R15 2.05699 0.00001 0.00003 -0.00001 0.00002 2.05701 A1 2.12339 0.00001 0.00011 -0.00005 0.00006 2.12345 A2 2.12684 0.00001 0.00006 0.00006 0.00012 2.12696 A3 2.03295 -0.00002 -0.00017 -0.00001 -0.00018 2.03277 A4 2.07805 0.00003 0.00023 0.00005 0.00028 2.07833 A5 2.18918 0.00000 0.00000 0.00003 0.00003 2.18921 A6 2.01595 -0.00003 -0.00023 -0.00008 -0.00031 2.01564 A7 1.90294 -0.00001 -0.00016 -0.00009 -0.00025 1.90268 A8 1.92052 0.00001 0.00007 -0.00013 -0.00006 1.92046 A9 1.98189 -0.00003 -0.00020 -0.00004 -0.00023 1.98166 A10 1.86712 0.00000 0.00015 0.00001 0.00016 1.86729 A11 1.87901 0.00003 0.00009 0.00025 0.00034 1.87935 A12 1.90846 0.00001 0.00007 0.00000 0.00007 1.90853 A13 1.90174 0.00002 0.00009 0.00018 0.00027 1.90200 A14 1.88876 0.00002 0.00006 0.00005 0.00011 1.88888 A15 1.98132 -0.00004 -0.00026 -0.00005 -0.00031 1.98100 A16 1.86157 0.00000 0.00017 0.00001 0.00018 1.86176 A17 1.91447 0.00000 -0.00002 -0.00009 -0.00011 1.91436 A18 1.91203 0.00000 -0.00002 -0.00009 -0.00011 1.91192 A19 2.18006 -0.00001 0.00001 -0.00004 -0.00003 2.18003 A20 2.02191 -0.00002 -0.00023 -0.00002 -0.00025 2.02166 A21 2.08118 0.00003 0.00022 0.00006 0.00027 2.08145 A22 2.12646 0.00001 0.00003 0.00006 0.00009 2.12655 A23 2.12541 0.00001 0.00013 -0.00004 0.00009 2.12550 A24 2.03131 -0.00002 -0.00016 -0.00002 -0.00018 2.03113 D1 3.13890 0.00000 -0.00006 -0.00002 -0.00008 3.13882 D2 -0.00426 0.00000 -0.00019 0.00003 -0.00016 -0.00442 D3 -0.00549 0.00000 -0.00003 0.00002 -0.00001 -0.00551 D4 3.13453 0.00000 -0.00016 0.00007 -0.00009 3.13444 D5 -2.07466 0.00001 0.00109 0.00028 0.00136 -2.07330 D6 -0.03196 0.00000 0.00122 0.00016 0.00138 -0.03058 D7 2.11365 0.00000 0.00122 0.00004 0.00126 2.11491 D8 1.06541 0.00001 0.00097 0.00032 0.00129 1.06670 D9 3.10812 0.00000 0.00110 0.00021 0.00130 3.10942 D10 -1.02947 0.00000 0.00109 0.00009 0.00118 -1.02828 D11 2.97563 0.00001 -0.00046 0.00028 -0.00018 2.97545 D12 0.95787 -0.00001 -0.00074 0.00014 -0.00060 0.95727 D13 -1.16857 0.00000 -0.00059 0.00025 -0.00034 -1.16890 D14 0.86724 0.00002 -0.00020 0.00024 0.00005 0.86728 D15 -1.15052 0.00000 -0.00048 0.00011 -0.00037 -1.15089 D16 3.00623 0.00001 -0.00033 0.00022 -0.00011 3.00612 D17 -1.15534 0.00000 -0.00046 0.00009 -0.00037 -1.15571 D18 3.11009 -0.00002 -0.00074 -0.00004 -0.00079 3.10930 D19 0.98365 -0.00001 -0.00059 0.00007 -0.00053 0.98312 D20 -2.13235 -0.00001 -0.00078 -0.00057 -0.00135 -2.13370 D21 0.99982 -0.00001 -0.00076 -0.00067 -0.00143 0.99839 D22 -0.00041 0.00000 -0.00085 -0.00045 -0.00130 -0.00171 D23 3.13176 -0.00001 -0.00084 -0.00055 -0.00139 3.13037 D24 2.03741 0.00000 -0.00067 -0.00054 -0.00121 2.03620 D25 -1.11361 0.00000 -0.00066 -0.00064 -0.00129 -1.11490 D26 3.13904 0.00000 0.00000 -0.00017 -0.00018 3.13887 D27 -0.00488 0.00000 0.00001 -0.00006 -0.00005 -0.00493 D28 0.00717 0.00000 -0.00002 -0.00007 -0.00009 0.00708 D29 -3.13675 0.00000 0.00000 0.00004 0.00004 -3.13671 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003588 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-1.049454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372640 0.958354 0.157126 2 6 0 1.714064 -0.118825 -0.296208 3 1 0 2.186445 1.366310 1.148543 4 1 0 3.120915 1.467953 -0.443520 5 1 0 1.932585 -0.491380 -1.299837 6 6 0 0.669236 -0.891655 0.469923 7 1 0 1.016173 -1.928006 0.604102 8 1 0 0.544377 -0.462844 1.472754 9 6 0 -0.713134 -0.944578 -0.244282 10 1 0 -1.360392 -1.657726 0.283036 11 1 0 -0.561485 -1.346044 -1.259409 12 6 0 -1.397891 0.396211 -0.329139 13 6 0 -2.614943 0.669392 0.165082 14 1 0 -0.835082 1.186616 -0.827238 15 1 0 -3.060722 1.656324 0.077855 16 1 0 -3.210206 -0.086864 0.673628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 H 1.088120 2.125106 0.000000 4 H 1.086454 2.125745 1.848846 0.000000 5 H 2.101932 1.092621 3.083833 2.446302 0.000000 6 C 2.534158 1.508605 2.803722 3.523189 2.210955 7 H 3.220383 2.137930 3.538145 4.130374 2.555131 8 H 2.663311 2.148428 2.479376 3.746816 3.100838 9 C 3.647503 2.564344 3.960773 4.534306 2.884340 10 H 4.560182 3.486549 4.740670 5.511794 3.835303 11 H 3.990727 2.758976 4.550408 4.705775 2.636753 12 C 3.843092 3.154459 3.996511 4.645570 3.580802 13 C 4.995953 4.424294 4.950375 5.823071 4.916644 14 H 3.363116 2.912785 3.614640 3.984507 3.270932 15 H 5.478582 5.107804 5.363137 6.206444 5.607476 16 H 5.703281 5.018968 5.609020 6.614270 5.523268 6 7 8 9 10 6 C 0.000000 7 H 1.101087 0.000000 8 H 1.097788 1.767440 0.000000 9 C 1.556867 2.162727 2.182112 0.000000 10 H 2.177426 2.413337 2.543878 1.097992 0.000000 11 H 2.170652 2.510051 3.076960 1.102114 1.764805 12 C 2.563223 3.478595 2.785174 1.507915 2.143553 13 C 3.649058 4.486002 3.601842 2.527718 2.646373 14 H 2.874858 3.895734 3.148585 2.212848 3.098216 15 H 4.534148 5.453937 4.408328 3.518470 3.730436 16 H 3.967273 4.610522 3.857053 2.795281 2.458044 11 12 13 14 15 11 H 0.000000 12 C 2.144860 0.000000 13 C 3.210584 1.341678 0.000000 14 H 2.583794 1.090686 2.102410 0.000000 15 H 4.129004 2.125685 1.086445 2.448121 0.000000 16 H 3.512533 2.126826 1.088522 3.084731 1.848241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380354 -0.940892 0.146415 2 6 0 -1.712334 0.130220 -0.307476 3 1 0 -2.203217 -1.345322 1.140932 4 1 0 -3.127646 -1.448820 -0.456864 5 1 0 -1.921925 0.499385 -1.314258 6 6 0 -0.668026 0.900376 0.462049 7 1 0 -1.009638 1.939390 0.589110 8 1 0 -0.552424 0.475511 1.467665 9 6 0 0.719366 0.941733 -0.243124 10 1 0 1.367354 1.653464 0.285211 11 1 0 0.576893 1.339356 -1.261089 12 6 0 1.396632 -0.403492 -0.317196 13 6 0 2.608706 -0.681611 0.186417 14 1 0 0.832433 -1.192845 -0.815391 15 1 0 3.049139 -1.671576 0.106740 16 1 0 3.205083 0.073450 0.695434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1527769 1.8231821 1.5891123 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8310118180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570465070 A.U. after 8 cycles Convg = 0.4702D-08 -V/T = 2.0064 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 -0.000008492 -0.000010648 -0.000014439 2 6 0.000007472 0.000015911 0.000000238 3 1 0.000000548 0.000003022 -0.000001108 4 1 -0.000001119 0.000002493 -0.000002417 5 1 0.000000105 -0.000003280 -0.000002985 6 6 -0.000013281 0.000002281 -0.000000077 7 1 0.000000740 0.000000179 -0.000001795 8 1 0.000000455 0.000000310 0.000001913 9 6 0.000011379 -0.000004874 0.000002738 10 1 0.000003518 -0.000000392 0.000004272 11 1 -0.000000520 -0.000004350 -0.000000850 12 6 -0.000008451 0.000009762 0.000011899 13 6 0.000012941 -0.000002974 -0.000004969 14 1 -0.000000347 -0.000001841 0.000001188 15 1 -0.000004552 -0.000003465 0.000001254 16 1 -0.000000394 -0.000002135 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015911 RMS 0.000005998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016155 RMS 0.000003578 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.90D-08 DEPred=-1.05D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 4.86D-03 DXMaxT set to 3.95D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00234 0.00294 0.00631 0.01703 0.01721 Eigenvalues --- 0.03138 0.03195 0.03210 0.03230 0.04023 Eigenvalues --- 0.04343 0.05176 0.05404 0.09451 0.09584 Eigenvalues --- 0.12573 0.13151 0.14375 0.16000 0.16001 Eigenvalues --- 0.16004 0.16011 0.16059 0.21870 0.21988 Eigenvalues --- 0.22048 0.22611 0.28529 0.30604 0.31480 Eigenvalues --- 0.35142 0.35238 0.35557 0.35701 0.36398 Eigenvalues --- 0.36641 0.36671 0.36796 0.36802 0.38728 Eigenvalues --- 0.62893 0.68965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.84635410D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99471 0.03535 -0.05446 0.01922 0.00518 Iteration 1 RMS(Cart)= 0.00020533 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53501 -0.00001 0.00000 -0.00002 -0.00002 2.53499 R2 2.05625 0.00000 0.00000 0.00000 0.00001 2.05626 R3 2.05310 0.00000 0.00001 -0.00001 0.00000 2.05310 R4 2.06475 0.00000 0.00000 0.00000 0.00000 2.06476 R5 2.85085 0.00000 0.00003 0.00000 0.00003 2.85088 R6 2.08075 0.00000 -0.00001 0.00001 0.00000 2.08075 R7 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R8 2.94205 -0.00002 0.00001 -0.00006 -0.00005 2.94201 R9 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 R10 2.08269 0.00000 -0.00001 0.00001 0.00000 2.08270 R11 2.84955 0.00000 0.00003 0.00000 0.00003 2.84958 R12 2.53540 -0.00001 0.00000 -0.00002 -0.00002 2.53539 R13 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R14 2.05308 0.00000 0.00001 0.00000 0.00000 2.05308 R15 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 A1 2.12345 0.00000 0.00001 -0.00001 0.00000 2.12345 A2 2.12696 0.00000 0.00001 0.00002 0.00002 2.12698 A3 2.03277 0.00000 -0.00002 -0.00001 -0.00002 2.03275 A4 2.07833 0.00000 0.00002 0.00000 0.00002 2.07835 A5 2.18921 0.00000 0.00000 0.00001 0.00001 2.18922 A6 2.01564 0.00000 -0.00002 -0.00001 -0.00003 2.01561 A7 1.90268 0.00000 -0.00002 0.00001 -0.00001 1.90267 A8 1.92046 0.00000 0.00002 0.00001 0.00003 1.92049 A9 1.98166 -0.00001 -0.00003 -0.00001 -0.00004 1.98162 A10 1.86729 0.00000 0.00003 -0.00001 0.00002 1.86730 A11 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A12 1.90853 0.00000 0.00001 0.00000 0.00000 1.90853 A13 1.90200 0.00000 0.00000 0.00000 0.00000 1.90200 A14 1.88888 0.00000 0.00001 0.00000 0.00001 1.88888 A15 1.98100 -0.00001 -0.00003 -0.00001 -0.00004 1.98097 A16 1.86176 0.00000 0.00003 -0.00002 0.00001 1.86177 A17 1.91436 0.00000 0.00000 0.00000 -0.00001 1.91436 A18 1.91192 0.00000 0.00000 0.00003 0.00003 1.91195 A19 2.18003 0.00000 -0.00001 -0.00001 -0.00001 2.18002 A20 2.02166 0.00000 -0.00002 0.00000 -0.00001 2.02164 A21 2.08145 0.00000 0.00003 0.00000 0.00003 2.08148 A22 2.12655 0.00000 0.00001 0.00002 0.00003 2.12658 A23 2.12550 0.00000 0.00001 -0.00001 0.00000 2.12550 A24 2.03113 0.00000 -0.00002 -0.00001 -0.00003 2.03111 D1 3.13882 0.00000 0.00000 0.00003 0.00004 3.13886 D2 -0.00442 0.00000 0.00001 -0.00001 0.00001 -0.00441 D3 -0.00551 0.00000 0.00001 -0.00001 0.00000 -0.00550 D4 3.13444 0.00000 0.00002 -0.00005 -0.00003 3.13441 D5 -2.07330 0.00000 -0.00012 -0.00007 -0.00019 -2.07349 D6 -0.03058 0.00000 -0.00009 -0.00007 -0.00016 -0.03073 D7 2.11491 0.00000 -0.00009 -0.00007 -0.00016 2.11475 D8 1.06670 0.00000 -0.00011 -0.00011 -0.00021 1.06648 D9 3.10942 0.00000 -0.00008 -0.00011 -0.00018 3.10924 D10 -1.02828 0.00000 -0.00008 -0.00011 -0.00018 -1.02846 D11 2.97545 0.00000 -0.00014 -0.00002 -0.00016 2.97529 D12 0.95727 0.00000 -0.00018 0.00000 -0.00017 0.95710 D13 -1.16890 0.00000 -0.00017 -0.00002 -0.00019 -1.16910 D14 0.86728 0.00000 -0.00009 -0.00003 -0.00012 0.86716 D15 -1.15089 0.00000 -0.00013 -0.00001 -0.00014 -1.15103 D16 3.00612 0.00000 -0.00012 -0.00003 -0.00015 3.00596 D17 -1.15571 0.00000 -0.00013 -0.00001 -0.00014 -1.15585 D18 3.10930 0.00000 -0.00017 0.00001 -0.00016 3.10915 D19 0.98312 0.00000 -0.00016 -0.00002 -0.00017 0.98295 D20 -2.13370 0.00000 0.00004 -0.00029 -0.00025 -2.13395 D21 0.99839 0.00000 0.00003 -0.00019 -0.00016 0.99823 D22 -0.00171 0.00000 0.00001 -0.00029 -0.00029 -0.00200 D23 3.13037 0.00000 0.00000 -0.00019 -0.00019 3.13018 D24 2.03620 0.00000 0.00004 -0.00030 -0.00026 2.03594 D25 -1.11490 0.00000 0.00003 -0.00020 -0.00017 -1.11507 D26 3.13887 0.00000 -0.00001 0.00012 0.00011 3.13897 D27 -0.00493 0.00000 -0.00001 0.00007 0.00006 -0.00487 D28 0.00708 0.00000 0.00000 0.00002 0.00001 0.00709 D29 -3.13671 0.00000 0.00000 -0.00004 -0.00004 -3.13675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.742255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5086 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1011 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0978 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5569 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1021 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5079 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3417 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0864 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6649 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8658 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4691 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.0796 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.4327 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.4877 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.0157 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.0342 -DE/DX = 0.0 ! ! A9 A(2,6,9) 113.5406 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.9876 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.6787 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3509 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9768 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2247 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.5032 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6707 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.685 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.545 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9068 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.8324 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2586 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8424 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7822 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3753 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.8411 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.2532 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.3156 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.5901 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -118.7913 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -1.752 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 121.1752 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 61.1173 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 178.1567 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -58.9162 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) 170.4807 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 54.8478 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -66.9732 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 49.6918 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -65.9411 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 172.2378 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -66.2172 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 178.1499 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 56.3288 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -122.2519 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 57.2034 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.0981 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 179.3572 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 116.6655 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -63.8791 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.8437 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.2823 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4056 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372640 0.958354 0.157126 2 6 0 1.714064 -0.118825 -0.296208 3 1 0 2.186445 1.366310 1.148543 4 1 0 3.120915 1.467953 -0.443520 5 1 0 1.932585 -0.491380 -1.299837 6 6 0 0.669236 -0.891655 0.469923 7 1 0 1.016173 -1.928006 0.604102 8 1 0 0.544377 -0.462844 1.472754 9 6 0 -0.713134 -0.944578 -0.244282 10 1 0 -1.360392 -1.657726 0.283036 11 1 0 -0.561485 -1.346044 -1.259409 12 6 0 -1.397891 0.396211 -0.329139 13 6 0 -2.614943 0.669392 0.165082 14 1 0 -0.835082 1.186616 -0.827238 15 1 0 -3.060722 1.656324 0.077855 16 1 0 -3.210206 -0.086864 0.673628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 H 1.088120 2.125106 0.000000 4 H 1.086454 2.125745 1.848846 0.000000 5 H 2.101932 1.092621 3.083833 2.446302 0.000000 6 C 2.534158 1.508605 2.803722 3.523189 2.210955 7 H 3.220383 2.137930 3.538145 4.130374 2.555131 8 H 2.663311 2.148428 2.479376 3.746816 3.100838 9 C 3.647503 2.564344 3.960773 4.534306 2.884340 10 H 4.560182 3.486549 4.740670 5.511794 3.835303 11 H 3.990727 2.758976 4.550408 4.705775 2.636753 12 C 3.843092 3.154459 3.996511 4.645570 3.580802 13 C 4.995953 4.424294 4.950375 5.823071 4.916644 14 H 3.363116 2.912785 3.614640 3.984507 3.270932 15 H 5.478582 5.107804 5.363137 6.206444 5.607476 16 H 5.703281 5.018968 5.609020 6.614270 5.523268 6 7 8 9 10 6 C 0.000000 7 H 1.101087 0.000000 8 H 1.097788 1.767440 0.000000 9 C 1.556867 2.162727 2.182112 0.000000 10 H 2.177426 2.413337 2.543878 1.097992 0.000000 11 H 2.170652 2.510051 3.076960 1.102114 1.764805 12 C 2.563223 3.478595 2.785174 1.507915 2.143553 13 C 3.649058 4.486002 3.601842 2.527718 2.646373 14 H 2.874858 3.895734 3.148585 2.212848 3.098216 15 H 4.534148 5.453937 4.408328 3.518470 3.730436 16 H 3.967273 4.610522 3.857053 2.795281 2.458044 11 12 13 14 15 11 H 0.000000 12 C 2.144860 0.000000 13 C 3.210584 1.341678 0.000000 14 H 2.583794 1.090686 2.102410 0.000000 15 H 4.129004 2.125685 1.086445 2.448121 0.000000 16 H 3.512533 2.126826 1.088522 3.084731 1.848241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380354 -0.940892 0.146415 2 6 0 -1.712334 0.130220 -0.307476 3 1 0 -2.203217 -1.345322 1.140932 4 1 0 -3.127646 -1.448820 -0.456864 5 1 0 -1.921925 0.499385 -1.314258 6 6 0 -0.668026 0.900376 0.462049 7 1 0 -1.009638 1.939390 0.589110 8 1 0 -0.552424 0.475511 1.467665 9 6 0 0.719366 0.941733 -0.243124 10 1 0 1.367354 1.653464 0.285211 11 1 0 0.576893 1.339356 -1.261089 12 6 0 1.396632 -0.403492 -0.317196 13 6 0 2.608706 -0.681611 0.186417 14 1 0 0.832433 -1.192845 -0.815391 15 1 0 3.049139 -1.671576 0.106740 16 1 0 3.205083 0.073450 0.695434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1527769 1.8231821 1.5891123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19661 -10.19272 -10.19188 -10.19170 -10.18274 Alpha occ. eigenvalues -- -10.18022 -0.81990 -0.77789 -0.72202 -0.64126 Alpha occ. eigenvalues -- -0.56971 -0.55295 -0.48106 -0.46690 -0.44011 Alpha occ. eigenvalues -- -0.43848 -0.40073 -0.37704 -0.36985 -0.34428 Alpha occ. eigenvalues -- -0.33698 -0.26861 -0.25588 Alpha virt. eigenvalues -- -0.00568 -0.00131 0.01527 0.02366 0.02858 Alpha virt. eigenvalues -- 0.03153 0.04901 0.05153 0.06422 0.06602 Alpha virt. eigenvalues -- 0.07893 0.08194 0.09061 0.10012 0.10573 Alpha virt. eigenvalues -- 0.11405 0.12694 0.13042 0.14010 0.14681 Alpha virt. eigenvalues -- 0.15996 0.16717 0.18248 0.19449 0.20152 Alpha virt. eigenvalues -- 0.20973 0.21711 0.23067 0.23481 0.24781 Alpha virt. eigenvalues -- 0.26016 0.26165 0.26673 0.29238 0.29691 Alpha virt. eigenvalues -- 0.33882 0.35497 0.37862 0.39691 0.41477 Alpha virt. eigenvalues -- 0.43104 0.61777 0.63151 0.66964 0.67071 Alpha virt. eigenvalues -- 0.68718 0.68920 0.70925 0.72267 0.74113 Alpha virt. eigenvalues -- 0.75950 0.78263 0.79885 0.82593 0.85255 Alpha virt. eigenvalues -- 0.92554 0.94451 0.95964 0.96638 1.02002 Alpha virt. eigenvalues -- 1.04524 1.05931 1.06804 1.08240 1.10949 Alpha virt. eigenvalues -- 1.13432 1.15834 1.17582 1.19723 1.25455 Alpha virt. eigenvalues -- 1.28215 1.32146 1.36873 1.51706 1.60064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156545 0.432439 0.452049 0.380499 0.020227 -0.019847 2 C 0.432439 5.565757 -0.128821 -0.049824 0.287195 -0.106481 3 H 0.452049 -0.128821 0.525017 -0.032319 0.004352 0.005468 4 H 0.380499 -0.049824 -0.032319 0.523963 -0.005414 0.017527 5 H 0.020227 0.287195 0.004352 -0.005414 0.549901 -0.040069 6 C -0.019847 -0.106481 0.005468 0.017527 -0.040069 6.305144 7 H -0.011406 -0.007942 0.000154 -0.000173 -0.002770 0.398473 8 H 0.027709 -0.121358 0.003310 0.000191 0.004082 0.400208 9 C 0.018385 -0.253524 0.002632 -0.001424 0.013691 0.068584 10 H -0.001016 0.015538 -0.000005 0.000002 0.000012 -0.042780 11 H 0.010320 -0.008263 0.000000 0.000008 0.002438 -0.120087 12 C 0.006311 0.163964 0.000116 0.001157 0.001475 -0.330807 13 C 0.008216 -0.062302 0.002792 0.000574 0.002155 0.148114 14 H -0.008459 0.014868 0.000009 0.000011 0.000033 0.020982 15 H -0.000124 -0.000866 0.000000 0.000000 0.000000 0.004313 16 H -0.000091 -0.002405 0.000000 0.000000 0.000000 0.013843 7 8 9 10 11 12 1 C -0.011406 0.027709 0.018385 -0.001016 0.010320 0.006311 2 C -0.007942 -0.121358 -0.253524 0.015538 -0.008263 0.163964 3 H 0.000154 0.003310 0.002632 -0.000005 0.000000 0.000116 4 H -0.000173 0.000191 -0.001424 0.000002 0.000008 0.001157 5 H -0.002770 0.004082 0.013691 0.000012 0.002438 0.001475 6 C 0.398473 0.400208 0.068584 -0.042780 -0.120087 -0.330807 7 H 0.547010 -0.033784 -0.115712 -0.003028 -0.001973 0.028788 8 H -0.033784 0.538040 -0.027680 -0.002295 0.004646 0.002541 9 C -0.115712 -0.027680 6.093114 0.389132 0.452839 -0.027339 10 H -0.003028 -0.002295 0.389132 0.547614 -0.034333 -0.085522 11 H -0.001973 0.004646 0.452839 -0.034333 0.543865 -0.037215 12 C 0.028788 0.002541 -0.027339 -0.085522 -0.037215 5.902535 13 C -0.001536 0.005217 0.015627 0.019918 -0.016370 0.074137 14 H -0.000008 -0.000201 -0.058410 0.003852 -0.001833 0.297494 15 H 0.000003 -0.000044 0.003058 0.000202 -0.000174 -0.076285 16 H -0.000009 -0.000006 -0.001501 0.003305 0.000145 -0.157872 13 14 15 16 1 C 0.008216 -0.008459 -0.000124 -0.000091 2 C -0.062302 0.014868 -0.000866 -0.002405 3 H 0.002792 0.000009 0.000000 0.000000 4 H 0.000574 0.000011 0.000000 0.000000 5 H 0.002155 0.000033 0.000000 0.000000 6 C 0.148114 0.020982 0.004313 0.013843 7 H -0.001536 -0.000008 0.000003 -0.000009 8 H 0.005217 -0.000201 -0.000044 -0.000006 9 C 0.015627 -0.058410 0.003058 -0.001501 10 H 0.019918 0.003852 0.000202 0.003305 11 H -0.016370 -0.001833 -0.000174 0.000145 12 C 0.074137 0.297494 -0.076285 -0.157872 13 C 5.405526 0.028289 0.418977 0.482186 14 H 0.028289 0.525609 -0.005471 0.004078 15 H 0.418977 -0.005471 0.523868 -0.032905 16 H 0.482186 0.004078 -0.032905 0.528937 Mulliken atomic charges: 1 1 C -0.471759 2 C 0.262026 3 H 0.165245 4 H 0.165222 5 H 0.162693 6 C -0.722584 7 H 0.203914 8 H 0.199423 9 C -0.571472 10 H 0.189403 11 H 0.205988 12 C 0.236521 13 C -0.531520 14 H 0.179157 15 H 0.165449 16 H 0.162296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141292 2 C 0.424720 6 C -0.319247 9 C -0.176082 12 C 0.415677 13 C -0.203776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 802.5871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1145 Y= 0.4655 Z= -0.0590 Tot= 0.4830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0668 YY= -38.1635 ZZ= -39.6360 XY= 0.8860 XZ= 1.8475 YZ= -0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4447 YY= 1.4586 ZZ= -0.0139 XY= 0.8860 XZ= 1.8475 YZ= -0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5349 YYY= 1.2496 ZZZ= -0.1089 XYY= 0.6321 XXY= -4.9896 XXZ= 1.4531 XZZ= -4.4255 YZZ= 1.3064 YYZ= -0.0861 XYZ= 1.9320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5832 YYYY= -223.5012 ZZZZ= -103.8190 XXXY= 12.9198 XXXZ= 30.7808 YYYX= -4.0602 YYYZ= 1.6694 ZZZX= 2.1708 ZZZY= -2.2668 XXYY= -163.3258 XXZZ= -160.4637 YYZZ= -55.0349 XXYZ= 1.6234 YYXZ= -1.0206 ZZXY= 4.0775 N-N= 2.148310118180D+02 E-N=-9.720132619650D+02 KE= 2.330826181391D+02 1|1|UNPC-CHWS-142|FOpt|RB3LYP|6-31+G|C6H10|LKB110|08-Feb-2013|0||# opt freq b3lyp/6-31+g geom=connectivity||gauche3_opt_freq_631G||0,1|C,2.3 726395777,0.958353635,0.1571258784|C,1.7140644694,-0.1188253229,-0.296 2075256|H,2.1864450785,1.3663098232,1.1485430685|H,3.1209146725,1.4679 527834,-0.4435202661|H,1.9325847928,-0.4913801237,-1.2998372384|C,0.66 9235775,-0.8916551663,0.4699229563|H,1.0161726121,-1.9280062168,0.6041 023854|H,0.5443769043,-0.462844465,1.472753891|C,-0.7131343327,-0.9445 784699,-0.244281503|H,-1.3603924162,-1.6577264636,0.2830360386|H,-0.56 14849279,-1.3460436351,-1.2594086673|C,-1.3978907819,0.3962105477,-0.3 29138859|C,-2.6149429975,0.6693922807,0.1650823884|H,-0.8350815728,1.1 866156277,-0.8272378569|H,-3.0607219556,1.6563240843,0.0778553602|H,-3 .2102058976,-0.0868639189,0.6736279494||Version=EM64W-G09RevC.01|State =1-A|HF=-234.5704651|RMSD=4.702e-009|RMSF=5.998e-006|Dipole=0.0463057, -0.1829695,-0.0220456|Quadrupole=-1.0634369,1.0922011,-0.0287643,0.639 3996,-1.3835855,-0.0018944|PG=C01 [X(C6H10)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 7 minutes 0.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 09:55:45 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Gauche3\GAUCHE3_opt_freq+631g.chk --------------------- gauche3_opt_freq_631G --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3726395777,0.958353635,0.1571258784 C,0,1.7140644694,-0.1188253229,-0.2962075256 H,0,2.1864450785,1.3663098232,1.1485430685 H,0,3.1209146725,1.4679527834,-0.4435202661 H,0,1.9325847928,-0.4913801237,-1.2998372384 C,0,0.669235775,-0.8916551663,0.4699229563 H,0,1.0161726121,-1.9280062168,0.6041023854 H,0,0.5443769043,-0.462844465,1.472753891 C,0,-0.7131343327,-0.9445784699,-0.244281503 H,0,-1.3603924162,-1.6577264636,0.2830360386 H,0,-0.5614849279,-1.3460436351,-1.2594086673 C,0,-1.3978907819,0.3962105477,-0.329138859 C,0,-2.6149429975,0.6693922807,0.1650823884 H,0,-0.8350815728,1.1866156277,-0.8272378569 H,0,-3.0607219556,1.6563240843,0.0778553602 H,0,-3.2102058976,-0.0868639189,0.6736279494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3415 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5086 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1011 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0978 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5569 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1021 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5079 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3417 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6649 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8658 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.4691 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.0796 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.4327 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.4877 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 109.0157 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 110.0342 calculate D2E/DX2 analytically ! ! A9 A(2,6,9) 113.5406 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.9876 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 107.6787 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.3509 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.9768 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.2247 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 113.5032 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6707 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.685 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.545 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 124.9068 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 115.8324 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.2586 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8424 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.7822 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.3753 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.8411 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.2532 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.3156 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 179.5901 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -118.7913 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -1.752 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,9) 121.1752 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,7) 61.1173 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,8) 178.1567 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,9) -58.9162 calculate D2E/DX2 analytically ! ! D11 D(2,6,9,10) 170.4807 calculate D2E/DX2 analytically ! ! D12 D(2,6,9,11) 54.8478 calculate D2E/DX2 analytically ! ! D13 D(2,6,9,12) -66.9732 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 49.6918 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -65.9411 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 172.2378 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -66.2172 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 178.1499 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 56.3288 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -122.2519 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 57.2034 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -0.0981 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 179.3572 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 116.6655 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -63.8791 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,15) 179.8437 calculate D2E/DX2 analytically ! ! D27 D(9,12,13,16) -0.2823 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.4056 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) -179.7204 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 2.372640 0.958354 0.157126 2 6 0 1.714064 -0.118825 -0.296208 3 1 0 2.186445 1.366310 1.148543 4 1 0 3.120915 1.467953 -0.443520 5 1 0 1.932585 -0.491380 -1.299837 6 6 0 0.669236 -0.891655 0.469923 7 1 0 1.016173 -1.928006 0.604102 8 1 0 0.544377 -0.462844 1.472754 9 6 0 -0.713134 -0.944578 -0.244282 10 1 0 -1.360392 -1.657726 0.283036 11 1 0 -0.561485 -1.346044 -1.259409 12 6 0 -1.397891 0.396211 -0.329139 13 6 0 -2.614943 0.669392 0.165082 14 1 0 -0.835082 1.186616 -0.827238 15 1 0 -3.060722 1.656324 0.077855 16 1 0 -3.210206 -0.086864 0.673628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341472 0.000000 3 H 1.088120 2.125106 0.000000 4 H 1.086454 2.125745 1.848846 0.000000 5 H 2.101932 1.092621 3.083833 2.446302 0.000000 6 C 2.534158 1.508605 2.803722 3.523189 2.210955 7 H 3.220383 2.137930 3.538145 4.130374 2.555131 8 H 2.663311 2.148428 2.479376 3.746816 3.100838 9 C 3.647503 2.564344 3.960773 4.534306 2.884340 10 H 4.560182 3.486549 4.740670 5.511794 3.835303 11 H 3.990727 2.758976 4.550408 4.705775 2.636753 12 C 3.843092 3.154459 3.996511 4.645570 3.580802 13 C 4.995953 4.424294 4.950375 5.823071 4.916644 14 H 3.363116 2.912785 3.614640 3.984507 3.270932 15 H 5.478582 5.107804 5.363137 6.206444 5.607476 16 H 5.703281 5.018968 5.609020 6.614270 5.523268 6 7 8 9 10 6 C 0.000000 7 H 1.101087 0.000000 8 H 1.097788 1.767440 0.000000 9 C 1.556867 2.162727 2.182112 0.000000 10 H 2.177426 2.413337 2.543878 1.097992 0.000000 11 H 2.170652 2.510051 3.076960 1.102114 1.764805 12 C 2.563223 3.478595 2.785174 1.507915 2.143553 13 C 3.649058 4.486002 3.601842 2.527718 2.646373 14 H 2.874858 3.895734 3.148585 2.212848 3.098216 15 H 4.534148 5.453937 4.408328 3.518470 3.730436 16 H 3.967273 4.610522 3.857053 2.795281 2.458044 11 12 13 14 15 11 H 0.000000 12 C 2.144860 0.000000 13 C 3.210584 1.341678 0.000000 14 H 2.583794 1.090686 2.102410 0.000000 15 H 4.129004 2.125685 1.086445 2.448121 0.000000 16 H 3.512533 2.126826 1.088522 3.084731 1.848241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380354 -0.940892 0.146415 2 6 0 -1.712334 0.130220 -0.307476 3 1 0 -2.203217 -1.345322 1.140932 4 1 0 -3.127646 -1.448820 -0.456864 5 1 0 -1.921925 0.499385 -1.314258 6 6 0 -0.668026 0.900376 0.462049 7 1 0 -1.009638 1.939390 0.589110 8 1 0 -0.552424 0.475511 1.467665 9 6 0 0.719366 0.941733 -0.243124 10 1 0 1.367354 1.653464 0.285211 11 1 0 0.576893 1.339356 -1.261089 12 6 0 1.396632 -0.403492 -0.317196 13 6 0 2.608706 -0.681611 0.186417 14 1 0 0.832433 -1.192845 -0.815391 15 1 0 3.049139 -1.671576 0.106740 16 1 0 3.205083 0.073450 0.695434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1527769 1.8231821 1.5891123 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8310118180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Gauche3\GAUCHE3_opt_freq+631g.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=12873476. SCF Done: E(RB3LYP) = -234.570465070 A.U. after 1 cycles Convg = 0.1937D-08 -V/T = 2.0064 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.53284909D+02 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.38D-15 1.96D-09 XBig12= 7.26D+01 4.64D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.38D-15 1.96D-09 XBig12= 7.20D+00 5.52D-01. 48 vectors produced by pass 2 Test12= 3.38D-15 1.96D-09 XBig12= 3.73D-02 2.55D-02. 48 vectors produced by pass 3 Test12= 3.38D-15 1.96D-09 XBig12= 4.56D-05 8.36D-04. 48 vectors produced by pass 4 Test12= 3.38D-15 1.96D-09 XBig12= 3.18D-08 2.57D-05. 17 vectors produced by pass 5 Test12= 3.38D-15 1.96D-09 XBig12= 1.71D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 3.38D-15 1.96D-09 XBig12= 3.55D-14 3.36D-08. 2 vectors produced by pass 7 Test12= 3.38D-15 1.96D-09 XBig12= 1.67D-16 3.08D-09. 1 vectors produced by pass 8 Test12= 3.38D-15 1.96D-09 XBig12= 6.22D-17 2.20D-09. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 72.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19661 -10.19272 -10.19188 -10.19170 -10.18274 Alpha occ. eigenvalues -- -10.18022 -0.81990 -0.77789 -0.72202 -0.64126 Alpha occ. eigenvalues -- -0.56971 -0.55295 -0.48106 -0.46690 -0.44011 Alpha occ. eigenvalues -- -0.43848 -0.40073 -0.37704 -0.36985 -0.34428 Alpha occ. eigenvalues -- -0.33698 -0.26861 -0.25588 Alpha virt. eigenvalues -- -0.00568 -0.00131 0.01527 0.02366 0.02858 Alpha virt. eigenvalues -- 0.03153 0.04901 0.05153 0.06422 0.06602 Alpha virt. eigenvalues -- 0.07893 0.08194 0.09061 0.10012 0.10573 Alpha virt. eigenvalues -- 0.11405 0.12694 0.13042 0.14010 0.14681 Alpha virt. eigenvalues -- 0.15996 0.16717 0.18248 0.19449 0.20152 Alpha virt. eigenvalues -- 0.20973 0.21711 0.23067 0.23481 0.24781 Alpha virt. eigenvalues -- 0.26016 0.26165 0.26673 0.29238 0.29691 Alpha virt. eigenvalues -- 0.33882 0.35497 0.37862 0.39691 0.41477 Alpha virt. eigenvalues -- 0.43104 0.61777 0.63151 0.66964 0.67071 Alpha virt. eigenvalues -- 0.68718 0.68920 0.70925 0.72267 0.74113 Alpha virt. eigenvalues -- 0.75950 0.78263 0.79885 0.82593 0.85255 Alpha virt. eigenvalues -- 0.92554 0.94451 0.95964 0.96638 1.02002 Alpha virt. eigenvalues -- 1.04524 1.05931 1.06804 1.08240 1.10949 Alpha virt. eigenvalues -- 1.13432 1.15834 1.17582 1.19723 1.25455 Alpha virt. eigenvalues -- 1.28215 1.32146 1.36873 1.51706 1.60064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156545 0.432439 0.452049 0.380499 0.020227 -0.019847 2 C 0.432439 5.565757 -0.128821 -0.049824 0.287195 -0.106481 3 H 0.452049 -0.128821 0.525017 -0.032319 0.004352 0.005468 4 H 0.380499 -0.049824 -0.032319 0.523963 -0.005414 0.017527 5 H 0.020227 0.287195 0.004352 -0.005414 0.549901 -0.040069 6 C -0.019847 -0.106481 0.005468 0.017527 -0.040069 6.305144 7 H -0.011406 -0.007942 0.000154 -0.000173 -0.002770 0.398473 8 H 0.027709 -0.121358 0.003310 0.000191 0.004082 0.400208 9 C 0.018385 -0.253524 0.002632 -0.001424 0.013691 0.068584 10 H -0.001016 0.015538 -0.000005 0.000002 0.000012 -0.042780 11 H 0.010320 -0.008263 0.000000 0.000008 0.002438 -0.120087 12 C 0.006311 0.163964 0.000116 0.001157 0.001475 -0.330807 13 C 0.008216 -0.062302 0.002792 0.000574 0.002155 0.148114 14 H -0.008459 0.014868 0.000009 0.000011 0.000033 0.020982 15 H -0.000124 -0.000866 0.000000 0.000000 0.000000 0.004313 16 H -0.000091 -0.002405 0.000000 0.000000 0.000000 0.013843 7 8 9 10 11 12 1 C -0.011406 0.027709 0.018385 -0.001016 0.010320 0.006311 2 C -0.007942 -0.121358 -0.253524 0.015538 -0.008263 0.163964 3 H 0.000154 0.003310 0.002632 -0.000005 0.000000 0.000116 4 H -0.000173 0.000191 -0.001424 0.000002 0.000008 0.001157 5 H -0.002770 0.004082 0.013691 0.000012 0.002438 0.001475 6 C 0.398473 0.400208 0.068584 -0.042780 -0.120087 -0.330807 7 H 0.547010 -0.033784 -0.115712 -0.003028 -0.001973 0.028788 8 H -0.033784 0.538040 -0.027680 -0.002295 0.004646 0.002541 9 C -0.115712 -0.027680 6.093114 0.389132 0.452839 -0.027339 10 H -0.003028 -0.002295 0.389132 0.547614 -0.034333 -0.085522 11 H -0.001973 0.004646 0.452839 -0.034333 0.543865 -0.037215 12 C 0.028788 0.002541 -0.027339 -0.085522 -0.037215 5.902536 13 C -0.001536 0.005217 0.015627 0.019918 -0.016370 0.074137 14 H -0.000008 -0.000201 -0.058410 0.003852 -0.001833 0.297494 15 H 0.000003 -0.000044 0.003058 0.000202 -0.000174 -0.076285 16 H -0.000009 -0.000006 -0.001501 0.003305 0.000145 -0.157872 13 14 15 16 1 C 0.008216 -0.008459 -0.000124 -0.000091 2 C -0.062302 0.014868 -0.000866 -0.002405 3 H 0.002792 0.000009 0.000000 0.000000 4 H 0.000574 0.000011 0.000000 0.000000 5 H 0.002155 0.000033 0.000000 0.000000 6 C 0.148114 0.020982 0.004313 0.013843 7 H -0.001536 -0.000008 0.000003 -0.000009 8 H 0.005217 -0.000201 -0.000044 -0.000006 9 C 0.015627 -0.058410 0.003058 -0.001501 10 H 0.019918 0.003852 0.000202 0.003305 11 H -0.016370 -0.001833 -0.000174 0.000145 12 C 0.074137 0.297494 -0.076285 -0.157872 13 C 5.405526 0.028289 0.418977 0.482186 14 H 0.028289 0.525609 -0.005471 0.004078 15 H 0.418977 -0.005471 0.523868 -0.032905 16 H 0.482186 0.004078 -0.032905 0.528937 Mulliken atomic charges: 1 1 C -0.471758 2 C 0.262026 3 H 0.165245 4 H 0.165222 5 H 0.162693 6 C -0.722584 7 H 0.203914 8 H 0.199423 9 C -0.571472 10 H 0.189403 11 H 0.205988 12 C 0.236521 13 C -0.531520 14 H 0.179157 15 H 0.165449 16 H 0.162296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141292 2 C 0.424719 6 C -0.319247 9 C -0.176082 12 C 0.415677 13 C -0.203776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.142281 2 C 0.047658 3 H 0.036419 4 H 0.034668 5 H 0.006742 6 C 0.089169 7 H -0.047802 8 H -0.024740 9 C 0.106397 10 H -0.046031 11 H -0.031308 12 C 0.018730 13 C -0.135070 14 H 0.025883 15 H 0.032122 16 H 0.029443 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071194 2 C 0.054400 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.016627 7 H 0.000000 8 H 0.000000 9 C 0.029058 10 H 0.000000 11 H 0.000000 12 C 0.044613 13 C -0.073505 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 802.5871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1145 Y= 0.4655 Z= -0.0590 Tot= 0.4830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0668 YY= -38.1635 ZZ= -39.6360 XY= 0.8860 XZ= 1.8475 YZ= -0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4447 YY= 1.4586 ZZ= -0.0139 XY= 0.8860 XZ= 1.8475 YZ= -0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5349 YYY= 1.2496 ZZZ= -0.1089 XYY= 0.6321 XXY= -4.9896 XXZ= 1.4531 XZZ= -4.4255 YZZ= 1.3064 YYZ= -0.0861 XYZ= 1.9320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5832 YYYY= -223.5012 ZZZZ= -103.8190 XXXY= 12.9198 XXXZ= 30.7808 YYYX= -4.0602 YYYZ= 1.6694 ZZZX= 2.1708 ZZZY= -2.2668 XXYY= -163.3258 XXZZ= -160.4637 YYZZ= -55.0349 XXYZ= 1.6234 YYXZ= -1.0206 ZZXY= 4.0775 N-N= 2.148310118180D+02 E-N=-9.720132621355D+02 KE= 2.330826181070D+02 Exact polarizability: 88.525 3.743 70.877 4.239 -3.547 59.059 Approx polarizability: 109.306 7.631 98.534 8.960 -9.268 81.831 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 --- -10.2189 -6.4944 -0.0008 -0.0004 0.0008 7.6458 Low frequencies --- 71.3146 97.7578 120.8349 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 -- 71.2903 97.7402 120.8332 Red. masses -- 2.8797 2.1032 2.0879 Frc consts -- 0.0086 0.0118 0.0180 IR Inten -- 0.0236 0.0584 0.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.11 0.02 0.13 -0.06 -0.09 -0.04 0.01 -0.04 2 6 0.02 0.03 0.04 -0.07 0.12 0.03 -0.09 0.09 0.07 3 1 0.41 -0.17 -0.04 0.32 -0.23 -0.19 0.12 -0.21 -0.16 4 1 0.24 -0.17 0.06 0.12 -0.04 -0.09 -0.17 0.17 -0.02 5 1 -0.14 0.08 0.09 -0.24 0.28 0.12 -0.26 0.32 0.19 6 6 0.01 0.09 -0.02 -0.02 0.07 0.01 0.07 -0.10 0.04 7 1 0.00 0.09 -0.05 0.05 0.10 -0.01 0.14 -0.10 0.25 8 1 0.05 0.12 -0.01 -0.04 0.09 0.02 0.19 -0.25 -0.04 9 6 0.00 0.08 -0.04 -0.03 -0.05 -0.01 -0.02 -0.06 -0.14 10 1 0.04 0.02 -0.01 0.00 0.00 -0.12 -0.01 0.03 -0.27 11 1 0.01 0.14 -0.02 -0.04 -0.18 -0.06 -0.17 -0.16 -0.16 12 6 -0.07 0.04 -0.11 -0.07 -0.08 0.15 0.08 -0.02 -0.08 13 6 -0.20 -0.12 0.11 0.04 0.01 -0.07 0.01 0.07 0.13 14 1 -0.03 0.15 -0.33 -0.20 -0.18 0.45 0.20 -0.05 -0.16 15 1 -0.26 -0.14 0.06 0.01 -0.01 0.05 0.09 0.10 0.22 16 1 -0.25 -0.24 0.34 0.17 0.12 -0.38 -0.13 0.12 0.22 4 5 6 A A A Frequencies -- 264.6341 351.8172 408.9288 Red. masses -- 2.0314 1.9816 2.0079 Frc consts -- 0.0838 0.1445 0.1978 IR Inten -- 0.3682 3.4750 0.5131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.05 0.03 -0.03 -0.10 -0.09 -0.07 2 6 0.17 -0.06 0.03 0.06 0.04 0.03 -0.02 -0.04 0.15 3 1 -0.28 0.05 0.00 -0.17 0.14 0.05 -0.34 -0.25 -0.09 4 1 0.12 0.04 -0.22 0.25 -0.09 -0.17 0.02 0.03 -0.32 5 1 0.41 -0.13 -0.04 0.28 -0.09 -0.06 0.05 -0.05 0.12 6 6 0.09 -0.03 0.11 -0.04 0.09 0.08 -0.03 0.13 0.03 7 1 0.00 -0.08 0.23 0.06 0.14 -0.12 -0.04 0.16 -0.28 8 1 0.21 -0.13 0.05 -0.13 0.23 0.15 -0.01 0.42 0.15 9 6 -0.04 0.05 -0.10 -0.06 -0.15 0.04 -0.01 0.03 -0.05 10 1 0.04 0.14 -0.31 0.05 -0.21 -0.01 -0.03 0.17 -0.22 11 1 -0.24 -0.10 -0.13 -0.09 -0.12 0.05 -0.11 -0.15 -0.11 12 6 -0.10 0.02 0.03 -0.03 -0.13 -0.09 0.09 0.05 0.01 13 6 -0.10 0.02 0.00 -0.01 0.10 0.00 0.08 -0.09 0.00 14 1 -0.22 -0.04 0.26 0.16 -0.13 -0.30 0.12 0.09 -0.08 15 1 -0.20 -0.04 0.20 0.30 0.25 -0.10 -0.04 -0.13 -0.14 16 1 0.01 0.08 -0.22 -0.31 0.21 0.18 0.16 -0.24 0.11 7 8 9 A A A Frequencies -- 472.3658 623.5680 697.4043 Red. masses -- 1.7898 1.4115 1.5135 Frc consts -- 0.2353 0.3234 0.4337 IR Inten -- 0.5843 8.2231 20.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.02 0.00 -0.03 0.00 0.02 0.04 0.00 2 6 0.02 -0.06 0.08 -0.11 0.06 0.03 0.08 -0.03 -0.03 3 1 -0.08 -0.32 -0.13 -0.24 0.19 0.13 0.23 -0.07 -0.09 4 1 -0.21 0.21 -0.09 0.35 -0.35 -0.17 -0.25 0.24 0.17 5 1 -0.14 0.05 0.16 0.12 -0.16 -0.10 -0.03 0.15 0.06 6 6 0.09 0.03 -0.06 -0.04 0.02 0.02 -0.06 -0.01 0.06 7 1 0.03 0.03 -0.24 0.10 0.04 0.17 -0.10 0.02 -0.27 8 1 0.11 0.21 0.01 0.01 -0.11 -0.04 -0.24 0.23 0.18 9 6 0.12 0.02 0.02 0.04 0.01 -0.03 -0.07 -0.03 0.04 10 1 0.16 -0.20 0.28 0.02 -0.11 0.17 -0.06 -0.02 0.01 11 1 0.32 0.27 0.10 0.09 0.24 0.06 -0.26 0.06 0.10 12 6 -0.07 -0.05 -0.04 0.06 -0.01 -0.10 0.07 0.02 -0.12 13 6 -0.07 0.08 0.00 0.02 -0.01 0.02 0.02 -0.02 0.02 14 1 -0.15 -0.07 0.08 -0.05 -0.10 0.18 -0.03 -0.09 0.15 15 1 0.03 0.11 0.22 -0.14 -0.12 0.44 -0.20 -0.15 0.46 16 1 -0.16 0.26 -0.16 0.13 0.09 -0.26 0.16 0.06 -0.26 10 11 12 A A A Frequencies -- 844.7710 859.5393 969.1105 Red. masses -- 2.1937 1.8891 1.4598 Frc consts -- 0.9224 0.8223 0.8078 IR Inten -- 2.4571 2.1493 2.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.02 -0.03 -0.03 -0.02 0.01 0.07 0.06 2 6 0.04 0.06 0.11 -0.09 0.02 -0.04 0.02 0.03 0.04 3 1 -0.17 -0.06 0.01 0.07 0.19 0.05 -0.03 -0.26 -0.08 4 1 0.24 0.12 -0.26 0.08 -0.32 0.09 0.35 0.04 -0.33 5 1 0.09 0.00 0.08 0.02 0.03 -0.06 -0.07 -0.05 0.04 6 6 0.05 -0.13 -0.14 0.10 -0.08 0.03 -0.04 -0.09 -0.07 7 1 0.20 -0.05 -0.32 0.30 0.04 -0.38 -0.09 -0.09 -0.13 8 1 0.07 0.08 -0.06 -0.20 0.23 0.19 -0.17 -0.05 -0.04 9 6 -0.13 -0.12 -0.01 0.12 -0.09 0.09 0.02 0.07 0.06 10 1 -0.34 -0.19 0.35 0.14 0.16 -0.28 -0.11 0.31 -0.12 11 1 0.11 0.13 0.06 -0.24 -0.36 0.03 -0.13 -0.17 -0.02 12 6 0.00 0.10 0.03 -0.01 0.10 -0.01 0.01 -0.03 0.00 13 6 -0.03 0.05 0.01 -0.07 0.05 -0.02 0.02 -0.06 -0.04 14 1 0.10 0.00 0.07 -0.13 0.18 0.01 -0.21 0.15 -0.04 15 1 -0.33 -0.08 -0.15 -0.19 0.00 0.00 0.29 0.03 0.32 16 1 0.24 -0.17 0.02 -0.03 0.01 -0.02 -0.34 0.18 0.04 13 14 15 A A A Frequencies -- 975.5503 979.5786 993.5607 Red. masses -- 1.3145 1.3470 1.4011 Frc consts -- 0.7371 0.7616 0.8149 IR Inten -- 98.9934 40.2065 8.4917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 -0.11 0.06 0.03 0.00 -0.01 -0.07 2 6 0.01 -0.01 0.00 0.02 -0.03 -0.03 -0.01 0.02 0.03 3 1 0.31 -0.12 -0.12 0.53 -0.31 -0.23 0.05 0.43 0.11 4 1 0.21 -0.26 -0.06 0.27 -0.38 -0.08 -0.06 -0.24 0.21 5 1 0.09 0.05 0.00 0.11 -0.02 -0.04 0.15 0.31 0.11 6 6 0.00 -0.03 0.02 0.02 0.03 0.03 0.02 -0.09 0.03 7 1 -0.04 -0.02 -0.11 0.00 0.02 0.05 -0.10 -0.08 -0.33 8 1 0.02 0.09 0.06 0.08 0.04 0.02 0.14 0.29 0.17 9 6 -0.01 0.03 -0.02 -0.02 -0.01 -0.02 -0.04 0.08 -0.07 10 1 -0.03 0.00 0.04 0.04 -0.12 0.05 -0.14 0.03 0.14 11 1 -0.01 0.09 0.00 0.06 0.09 0.01 0.04 0.26 0.00 12 6 0.01 -0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.04 0.03 13 6 -0.05 -0.05 0.12 0.03 0.04 -0.06 0.04 -0.04 -0.03 14 1 0.02 0.01 -0.06 0.06 -0.08 0.06 -0.09 -0.04 0.11 15 1 0.29 0.15 -0.46 -0.23 -0.10 0.19 0.21 0.03 0.06 16 1 0.23 0.17 -0.53 -0.05 -0.17 0.35 -0.21 0.00 0.23 16 17 18 A A A Frequencies -- 1036.4447 1043.0635 1047.7208 Red. masses -- 1.8066 1.1849 1.4721 Frc consts -- 1.1434 0.7595 0.9521 IR Inten -- 5.0568 3.2987 20.3319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 -0.03 0.00 -0.01 0.03 0.01 -0.02 2 6 -0.07 0.04 0.00 0.04 -0.04 -0.03 -0.03 0.05 0.06 3 1 0.20 -0.12 -0.09 -0.13 0.19 0.09 0.20 -0.07 -0.08 4 1 -0.27 0.06 0.19 0.14 -0.22 -0.03 -0.17 0.16 0.11 5 1 0.38 -0.39 -0.25 -0.33 0.30 0.18 0.46 -0.21 -0.14 6 6 0.16 0.06 -0.06 0.05 0.03 -0.01 -0.10 -0.06 0.03 7 1 0.28 0.08 0.06 0.01 0.01 0.03 -0.13 -0.06 -0.08 8 1 0.20 0.03 -0.07 0.15 0.00 -0.04 -0.08 0.05 0.07 9 6 -0.14 0.03 0.08 -0.05 0.00 0.03 0.09 0.00 -0.07 10 1 -0.23 0.13 0.05 -0.08 0.03 0.04 0.02 -0.02 0.04 11 1 -0.18 0.01 0.08 0.00 -0.07 0.00 0.20 -0.04 -0.09 12 6 0.01 -0.01 0.00 -0.02 -0.02 0.06 -0.04 -0.01 0.08 13 6 0.02 -0.06 0.00 0.01 -0.01 -0.02 0.00 0.02 -0.03 14 1 -0.02 0.08 -0.12 0.25 0.16 -0.53 0.23 0.18 -0.51 15 1 0.20 0.00 0.21 -0.10 -0.08 0.32 -0.15 -0.06 0.21 16 1 -0.10 0.13 -0.13 0.10 0.10 -0.28 0.09 0.06 -0.20 19 20 21 A A A Frequencies -- 1127.8018 1176.2964 1261.3315 Red. masses -- 1.5275 1.7750 1.3994 Frc consts -- 1.1447 1.4471 1.3117 IR Inten -- 3.5690 3.7012 0.7329 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.04 -0.05 -0.02 -0.05 2 6 -0.05 0.02 -0.06 0.00 0.03 0.10 0.09 0.00 0.10 3 1 -0.18 -0.16 0.01 0.11 0.17 0.01 0.14 0.14 0.00 4 1 0.09 0.15 -0.16 -0.01 -0.14 0.08 -0.10 -0.19 0.17 5 1 -0.17 -0.18 -0.11 0.23 0.09 0.07 0.08 0.09 0.14 6 6 0.08 -0.05 0.03 0.01 -0.01 -0.12 -0.05 0.02 -0.08 7 1 0.07 -0.02 -0.20 -0.51 -0.19 0.02 0.44 0.15 0.09 8 1 -0.27 0.08 0.12 0.15 -0.05 -0.14 -0.51 -0.31 -0.17 9 6 -0.01 0.11 -0.02 0.00 0.07 0.13 0.04 0.01 -0.02 10 1 0.24 -0.05 -0.10 0.13 0.20 -0.21 0.01 0.02 -0.02 11 1 -0.41 0.37 0.14 -0.05 -0.27 0.00 -0.37 0.24 0.12 12 6 -0.05 -0.10 0.03 0.00 -0.10 -0.08 -0.02 -0.01 0.02 13 6 0.03 0.04 0.01 -0.01 0.07 0.02 0.01 0.00 0.00 14 1 0.27 -0.21 -0.15 0.14 -0.28 0.04 0.02 0.00 -0.03 15 1 -0.12 -0.03 -0.08 -0.29 -0.05 -0.10 0.03 0.01 -0.02 16 1 0.20 -0.13 0.05 0.25 -0.15 0.03 0.00 -0.01 0.02 22 23 24 A A A Frequencies -- 1291.5809 1349.6062 1353.3283 Red. masses -- 1.2794 1.2224 1.2351 Frc consts -- 1.2575 1.3119 1.3328 IR Inten -- 0.7941 0.0674 0.7649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.01 -0.05 0.07 0.00 0.04 -0.06 2 6 0.01 -0.01 -0.04 0.00 0.03 -0.05 0.01 -0.01 0.05 3 1 -0.03 -0.07 -0.01 -0.22 -0.26 0.03 0.16 0.21 -0.02 4 1 -0.02 0.03 0.00 -0.01 -0.05 0.05 0.00 0.00 -0.01 5 1 -0.02 0.02 -0.01 0.42 0.51 0.03 -0.36 -0.41 -0.01 6 6 -0.04 -0.01 0.04 0.02 0.00 -0.01 0.02 -0.01 0.02 7 1 0.46 0.16 0.01 0.07 0.02 -0.01 -0.02 -0.02 0.00 8 1 0.02 0.05 0.07 -0.25 -0.07 -0.01 -0.11 0.01 0.05 9 6 0.04 0.05 0.00 -0.03 0.03 0.01 0.00 0.02 0.00 10 1 -0.56 0.46 0.19 0.09 -0.01 -0.07 -0.07 0.07 0.02 11 1 0.20 -0.16 -0.11 0.22 -0.07 -0.07 0.14 -0.07 -0.05 12 6 0.00 -0.10 -0.04 0.03 0.04 0.01 0.04 0.04 0.02 13 6 -0.01 0.05 0.01 -0.04 -0.03 -0.03 -0.07 -0.04 -0.04 14 1 -0.01 -0.12 -0.01 0.38 -0.27 0.11 0.52 -0.38 0.16 15 1 -0.19 -0.02 -0.10 0.00 -0.01 0.01 -0.04 -0.02 -0.02 16 1 0.11 -0.08 0.04 -0.18 0.11 -0.07 -0.29 0.16 -0.09 25 26 27 A A A Frequencies -- 1362.0268 1391.7357 1486.0081 Red. masses -- 1.2584 1.3379 1.1751 Frc consts -- 1.3754 1.5268 1.5289 IR Inten -- 0.9476 3.4992 3.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 -0.01 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 -0.02 -0.01 0.03 -0.02 0.06 0.08 0.00 3 1 0.01 -0.03 0.00 -0.10 -0.10 0.00 -0.34 -0.36 -0.09 4 1 0.01 0.09 -0.06 -0.01 -0.07 0.05 -0.10 -0.38 0.42 5 1 0.12 0.12 0.00 0.04 0.05 -0.03 -0.16 -0.17 -0.05 6 6 -0.10 0.00 -0.03 0.09 0.06 0.01 -0.02 -0.01 0.02 7 1 0.14 0.07 -0.01 -0.57 -0.15 0.06 -0.05 -0.01 -0.16 8 1 0.67 0.10 -0.08 -0.23 -0.08 -0.01 0.14 -0.08 -0.04 9 6 0.08 -0.03 0.02 0.08 -0.08 -0.05 0.02 0.01 0.00 10 1 -0.02 0.07 0.00 -0.49 0.22 0.24 -0.03 -0.06 0.13 11 1 -0.50 0.17 0.18 -0.31 0.18 0.11 -0.08 -0.15 -0.04 12 6 0.01 0.02 0.03 0.03 -0.01 0.02 -0.05 0.03 -0.02 13 6 -0.03 -0.02 -0.02 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 14 1 0.25 -0.17 0.06 0.00 0.03 0.01 0.11 -0.11 0.03 15 1 -0.01 0.00 -0.03 -0.12 -0.03 -0.09 0.28 0.10 0.17 16 1 -0.14 0.07 -0.03 -0.13 0.08 -0.02 0.21 -0.21 0.04 28 29 30 A A A Frequencies -- 1492.2107 1522.6517 1523.9271 Red. masses -- 1.1938 1.0973 1.1039 Frc consts -- 1.5662 1.4989 1.5105 IR Inten -- 2.9658 12.9261 7.5455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 2 6 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 1 -0.21 -0.22 -0.06 0.01 0.02 0.01 -0.10 -0.08 -0.02 4 1 -0.06 -0.24 0.26 0.00 0.02 -0.03 -0.02 -0.10 0.11 5 1 -0.10 -0.11 -0.03 0.02 0.03 0.00 -0.05 -0.02 0.00 6 6 -0.03 -0.02 0.00 0.01 -0.01 -0.03 -0.01 -0.05 -0.07 7 1 0.05 0.01 -0.08 0.04 -0.02 0.24 0.03 -0.09 0.63 8 1 0.11 0.00 -0.02 -0.08 0.22 0.09 -0.10 0.60 0.24 9 6 -0.04 0.02 0.01 0.01 0.08 -0.03 0.00 -0.03 0.01 10 1 0.15 -0.04 -0.12 0.05 -0.40 0.52 0.00 0.12 -0.19 11 1 0.05 0.09 0.02 -0.36 -0.50 -0.17 0.08 0.19 0.07 12 6 0.08 -0.05 0.02 0.02 -0.01 0.00 -0.01 0.01 0.00 13 6 0.03 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 -0.17 0.17 -0.04 -0.03 0.02 0.02 0.02 0.00 -0.01 15 1 -0.48 -0.18 -0.28 -0.09 -0.04 -0.06 0.06 0.03 0.04 16 1 -0.36 0.35 -0.07 -0.08 0.07 0.00 0.05 -0.05 0.00 31 32 33 A A A Frequencies -- 1706.8602 1707.6479 3005.0933 Red. masses -- 4.2995 4.3385 1.0645 Frc consts -- 7.3802 7.4539 5.6639 IR Inten -- 9.8942 16.0094 25.5641 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.13 -0.05 0.17 0.26 -0.10 0.00 0.00 0.00 2 6 -0.10 -0.15 0.04 -0.21 -0.29 0.07 0.00 0.00 0.00 3 1 -0.16 -0.11 -0.13 -0.32 -0.22 -0.25 0.00 0.00 0.00 4 1 0.04 -0.06 0.20 0.09 -0.12 0.38 0.00 0.00 0.00 5 1 0.13 0.09 0.10 0.25 0.18 0.19 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.04 0.04 0.00 0.01 -0.02 0.00 7 1 0.07 0.04 0.01 0.09 0.04 0.06 -0.10 0.31 0.03 8 1 -0.03 -0.06 -0.03 -0.13 -0.08 -0.02 0.00 -0.01 0.01 9 6 -0.04 0.03 -0.01 0.03 -0.01 0.01 0.01 0.04 -0.05 10 1 0.11 -0.11 0.01 -0.07 0.05 0.04 -0.20 -0.21 -0.19 11 1 -0.08 0.09 0.02 0.01 -0.06 -0.02 0.13 -0.30 0.81 12 6 0.32 -0.13 0.12 -0.16 0.07 -0.06 0.00 0.00 0.00 13 6 -0.29 0.08 -0.12 0.15 -0.04 0.06 0.00 0.00 0.00 14 1 -0.16 0.33 0.02 0.08 -0.17 -0.01 -0.01 -0.01 0.00 15 1 0.20 0.31 0.18 -0.10 -0.16 -0.09 0.00 -0.01 0.00 16 1 0.19 -0.42 -0.03 -0.10 0.21 0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3015.3121 3065.9561 3076.4557 Red. masses -- 1.0640 1.0929 1.0956 Frc consts -- 5.6995 6.0531 6.1096 IR Inten -- 37.8857 29.2533 26.8619 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 5 1 0.00 -0.01 0.02 0.01 -0.02 0.06 -0.03 0.05 -0.14 6 6 0.02 -0.05 -0.04 0.01 -0.03 0.02 -0.01 0.05 -0.06 7 1 -0.26 0.80 0.08 -0.09 0.26 0.04 0.08 -0.26 -0.05 8 1 0.05 -0.18 0.37 -0.04 0.14 -0.35 0.09 -0.32 0.75 9 6 0.00 -0.01 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 10 1 0.00 -0.01 0.00 0.49 0.55 0.41 0.24 0.26 0.19 11 1 -0.05 0.12 -0.30 0.02 -0.09 0.20 0.03 -0.09 0.23 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 -0.04 -0.06 -0.04 -0.02 -0.03 -0.02 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3130.4338 3148.0244 3154.4076 Red. masses -- 1.0844 1.0611 1.0661 Frc consts -- 6.2612 6.1954 6.2499 IR Inten -- 31.7312 20.5228 5.6107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.05 -0.03 2 6 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 0.02 3 1 0.02 -0.03 0.09 0.00 0.00 0.00 0.13 -0.28 0.71 4 1 -0.15 -0.10 -0.13 0.00 0.00 0.00 -0.40 -0.27 -0.34 5 1 0.18 -0.32 0.88 0.00 0.00 -0.01 -0.04 0.07 -0.18 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.02 -0.05 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 11 1 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.25 -0.35 -0.22 0.02 0.02 0.02 15 1 0.00 0.00 0.00 -0.22 0.54 0.05 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.35 -0.46 -0.30 -0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 3157.2835 3237.4834 3239.9366 Red. masses -- 1.0896 1.1137 1.1142 Frc consts -- 6.3996 6.8775 6.8913 IR Inten -- 5.3425 25.1929 25.0293 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 -0.05 -0.01 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.09 -0.24 0.56 4 1 0.02 0.01 0.01 0.00 0.00 0.00 0.53 0.37 0.42 5 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 -0.04 0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.04 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.05 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.04 0.01 0.02 0.00 0.09 0.03 0.00 0.00 0.00 14 1 0.44 0.61 0.39 -0.08 -0.11 -0.07 0.00 0.00 0.00 15 1 -0.07 0.18 0.02 0.33 -0.72 -0.05 0.00 0.00 0.00 16 1 -0.26 -0.33 -0.22 -0.33 -0.40 -0.28 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 252.31336 989.885301135.69139 X 0.99995 0.00719 0.00631 Y -0.00718 0.99997 -0.00121 Z -0.00632 0.00117 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34328 0.08750 0.07627 Rotational constants (GHZ): 7.15278 1.82318 1.58911 Zero-point vibrational energy 375874.6 (Joules/Mol) 89.83618 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.57 140.63 173.85 380.75 506.19 (Kelvin) 588.36 679.63 897.17 1003.41 1215.44 1236.68 1394.33 1403.60 1409.39 1429.51 1491.21 1500.73 1507.43 1622.65 1692.43 1814.77 1858.29 1941.78 1947.14 1959.65 2002.39 2138.03 2146.96 2190.75 2192.59 2455.79 2456.92 4323.65 4338.36 4411.22 4426.33 4503.99 4529.30 4538.48 4542.62 4658.01 4661.54 Zero-point correction= 0.143163 (Hartree/Particle) Thermal correction to Energy= 0.150360 Thermal correction to Enthalpy= 0.151304 Thermal correction to Gibbs Free Energy= 0.111665 Sum of electronic and zero-point Energies= -234.427302 Sum of electronic and thermal Energies= -234.420105 Sum of electronic and thermal Enthalpies= -234.419161 Sum of electronic and thermal Free Energies= -234.458800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.352 25.081 83.427 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.142 Vibrational 92.575 19.120 17.156 Vibration 1 0.598 1.968 4.117 Vibration 2 0.603 1.951 3.499 Vibration 3 0.609 1.932 3.087 Vibration 4 0.671 1.738 1.631 Vibration 5 0.728 1.572 1.158 Vibration 6 0.773 1.451 0.930 Vibration 7 0.829 1.311 0.731 Q Log10(Q) Ln(Q) Total Bot 0.434103D-51 -51.362407 -118.266313 Total V=0 0.307532D+15 14.487890 33.359600 Vib (Bot) 0.779034D-64 -64.108444 -147.615146 Vib (Bot) 1 0.289249D+01 0.461272 1.062118 Vib (Bot) 2 0.210064D+01 0.322351 0.742240 Vib (Bot) 3 0.169091D+01 0.228120 0.525266 Vib (Bot) 4 0.732278D+00 -0.135324 -0.311594 Vib (Bot) 5 0.523799D+00 -0.280835 -0.646647 Vib (Bot) 6 0.432994D+00 -0.363518 -0.837030 Vib (Bot) 7 0.356371D+00 -0.448097 -1.031782 Vib (V=0) 0.551892D+02 1.741854 4.010767 Vib (V=0) 1 0.343539D+01 0.535976 1.234130 Vib (V=0) 2 0.265932D+01 0.424771 0.978071 Vib (V=0) 3 0.226329D+01 0.354739 0.816817 Vib (V=0) 4 0.138670D+01 0.141982 0.326925 Vib (V=0) 5 0.122413D+01 0.087828 0.202231 Vib (V=0) 6 0.116143D+01 0.064992 0.149648 Vib (V=0) 7 0.111400D+01 0.046887 0.107961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.190651D+06 5.280239 12.158200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008486 -0.000010634 -0.000014429 2 6 0.000007477 0.000015919 0.000000243 3 1 0.000000548 0.000003015 -0.000001120 4 1 -0.000001126 0.000002487 -0.000002413 5 1 0.000000106 -0.000003285 -0.000002996 6 6 -0.000013296 0.000002286 -0.000000071 7 1 0.000000742 0.000000172 -0.000001795 8 1 0.000000456 0.000000308 0.000001909 9 6 0.000011389 -0.000004869 0.000002747 10 1 0.000003515 -0.000000395 0.000004274 11 1 -0.000000520 -0.000004352 -0.000000856 12 6 -0.000008446 0.000009761 0.000011894 13 6 0.000012934 -0.000002966 -0.000004967 14 1 -0.000000347 -0.000001843 0.000001188 15 1 -0.000004551 -0.000003468 0.000001254 16 1 -0.000000395 -0.000002137 0.000005139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015919 RMS 0.000005998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016163 RMS 0.000003578 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 --- 0.00218 0.00244 0.00306 0.02019 0.02037 Eigenvalues --- 0.03125 0.03155 0.04096 0.04165 0.04241 Eigenvalues --- 0.04510 0.04605 0.04731 0.07691 0.08549 Eigenvalues --- 0.10879 0.11016 0.11122 0.11662 0.11980 Eigenvalues --- 0.12286 0.13669 0.13806 0.17117 0.17424 Eigenvalues --- 0.19970 0.20616 0.27421 0.31178 0.31410 Eigenvalues --- 0.32656 0.32923 0.33550 0.33872 0.34875 Eigenvalues --- 0.35401 0.35936 0.36049 0.36372 0.36385 Eigenvalues --- 0.62870 0.62934 Angle between quadratic step and forces= 77.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041092 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53501 -0.00001 0.00000 -0.00002 -0.00002 2.53499 R2 2.05625 0.00000 0.00000 0.00001 0.00001 2.05626 R3 2.05310 0.00000 0.00000 0.00000 0.00000 2.05310 R4 2.06475 0.00000 0.00000 0.00001 0.00001 2.06476 R5 2.85085 0.00000 0.00000 0.00002 0.00002 2.85087 R6 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 R7 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R8 2.94205 -0.00002 0.00000 -0.00006 -0.00006 2.94199 R9 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 R10 2.08269 0.00000 0.00000 0.00001 0.00001 2.08271 R11 2.84955 0.00000 0.00000 0.00002 0.00002 2.84957 R12 2.53540 -0.00001 0.00000 -0.00002 -0.00002 2.53538 R13 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R14 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R15 2.05701 0.00000 0.00000 0.00001 0.00001 2.05701 A1 2.12345 0.00000 0.00000 -0.00001 -0.00001 2.12345 A2 2.12696 0.00000 0.00000 0.00003 0.00003 2.12699 A3 2.03277 0.00000 0.00000 -0.00002 -0.00002 2.03275 A4 2.07833 0.00000 0.00000 0.00002 0.00002 2.07835 A5 2.18921 0.00000 0.00000 0.00001 0.00001 2.18922 A6 2.01564 0.00000 0.00000 -0.00003 -0.00003 2.01561 A7 1.90268 0.00000 0.00000 -0.00002 -0.00002 1.90267 A8 1.92046 0.00000 0.00000 0.00003 0.00003 1.92049 A9 1.98166 -0.00001 0.00000 -0.00003 -0.00003 1.98162 A10 1.86729 0.00000 0.00000 0.00000 0.00000 1.86729 A11 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A12 1.90853 0.00000 0.00000 0.00001 0.00001 1.90855 A13 1.90200 0.00000 0.00000 0.00001 0.00001 1.90201 A14 1.88888 0.00000 0.00000 0.00002 0.00002 1.88889 A15 1.98100 -0.00001 0.00000 -0.00001 -0.00001 1.98099 A16 1.86176 0.00000 0.00000 -0.00001 -0.00001 1.86174 A17 1.91436 0.00000 0.00000 -0.00001 -0.00001 1.91436 A18 1.91192 0.00000 0.00000 0.00001 0.00001 1.91193 A19 2.18003 0.00000 0.00000 -0.00002 -0.00002 2.18002 A20 2.02166 0.00000 0.00000 -0.00001 -0.00001 2.02164 A21 2.08145 0.00000 0.00000 0.00003 0.00003 2.08149 A22 2.12655 0.00000 0.00000 0.00003 0.00003 2.12658 A23 2.12550 0.00000 0.00000 0.00000 0.00000 2.12550 A24 2.03113 0.00000 0.00000 -0.00003 -0.00003 2.03110 D1 3.13882 0.00000 0.00000 0.00004 0.00004 3.13886 D2 -0.00442 0.00000 0.00000 0.00005 0.00005 -0.00437 D3 -0.00551 0.00000 0.00000 0.00001 0.00001 -0.00550 D4 3.13444 0.00000 0.00000 0.00002 0.00002 3.13446 D5 -2.07330 0.00000 0.00000 -0.00045 -0.00045 -2.07375 D6 -0.03058 0.00000 0.00000 -0.00043 -0.00043 -0.03101 D7 2.11491 0.00000 0.00000 -0.00042 -0.00042 2.11449 D8 1.06670 0.00000 0.00000 -0.00044 -0.00044 1.06626 D9 3.10942 0.00000 0.00000 -0.00043 -0.00043 3.10899 D10 -1.02828 0.00000 0.00000 -0.00041 -0.00041 -1.02869 D11 2.97545 0.00000 0.00000 -0.00017 -0.00017 2.97528 D12 0.95727 0.00000 0.00000 -0.00017 -0.00017 0.95711 D13 -1.16890 0.00000 0.00000 -0.00018 -0.00018 -1.16908 D14 0.86728 0.00000 0.00000 -0.00013 -0.00013 0.86716 D15 -1.15089 0.00000 0.00000 -0.00013 -0.00013 -1.15102 D16 3.00612 0.00000 0.00000 -0.00014 -0.00014 3.00598 D17 -1.15571 0.00000 0.00000 -0.00014 -0.00014 -1.15585 D18 3.10930 0.00000 0.00000 -0.00014 -0.00014 3.10916 D19 0.98312 0.00000 0.00000 -0.00015 -0.00015 0.98297 D20 -2.13370 0.00000 0.00000 -0.00067 -0.00067 -2.13437 D21 0.99839 0.00000 0.00000 -0.00056 -0.00056 0.99782 D22 -0.00171 0.00000 0.00000 -0.00068 -0.00068 -0.00239 D23 3.13037 0.00000 0.00000 -0.00057 -0.00057 3.12981 D24 2.03620 0.00000 0.00000 -0.00069 -0.00069 2.03550 D25 -1.11490 0.00000 0.00000 -0.00058 -0.00058 -1.11548 D26 3.13887 0.00000 0.00000 0.00014 0.00014 3.13900 D27 -0.00493 0.00000 0.00000 0.00012 0.00012 -0.00481 D28 0.00708 0.00000 0.00000 0.00002 0.00002 0.00710 D29 -3.13671 0.00000 0.00000 0.00000 0.00000 -3.13671 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-6.168534D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-142|Freq|RB3LYP|6-31+G|C6H10|LKB110|08-Feb-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G Freq||gauche3 _opt_freq_631G||0,1|C,2.3726395777,0.958353635,0.1571258784|C,1.714064 4694,-0.1188253229,-0.2962075256|H,2.1864450785,1.3663098232,1.1485430 685|H,3.1209146725,1.4679527834,-0.4435202661|H,1.9325847928,-0.491380 1237,-1.2998372384|C,0.669235775,-0.8916551663,0.4699229563|H,1.016172 6121,-1.9280062168,0.6041023854|H,0.5443769043,-0.462844465,1.47275389 1|C,-0.7131343327,-0.9445784699,-0.244281503|H,-1.3603924162,-1.657726 4636,0.2830360386|H,-0.5614849279,-1.3460436351,-1.2594086673|C,-1.397 8907819,0.3962105477,-0.329138859|C,-2.6149429975,0.6693922807,0.16508 23884|H,-0.8350815728,1.1866156277,-0.8272378569|H,-3.0607219556,1.656 3240843,0.0778553602|H,-3.2102058976,-0.0868639189,0.6736279494||Versi on=EM64W-G09RevC.01|State=1-A|HF=-234.5704651|RMSD=1.937e-009|RMSF=5.9 98e-006|ZeroPoint=0.1431631|Thermal=0.15036|Dipole=0.0463059,-0.182969 ,-0.0220454|DipoleDeriv=-0.2632347,0.0904948,-0.1487825,0.0472926,-0.2 11661,0.0803741,-0.1607133,0.0554043,0.0480513,-0.0011516,0.1990374,-0 .1207789,0.2629228,0.0648952,0.0876658,-0.2267687,0.0603825,0.07923,0. 1095206,-0.0241049,0.0819273,-0.0435181,0.0754621,-0.0547591,0.0555764 ,-0.085935,-0.0757262,0.0252954,-0.1168673,0.0915941,-0.1277942,0.0571 121,0.0056268,0.1181194,0.0273459,0.0215974,0.0901995,-0.044281,0.0481 727,-0.0504833,0.038258,-0.0858384,0.088536,-0.072205,-0.1082306,0.099 4552,-0.0989191,0.015323,-0.0413991,0.0678608,-0.0044002,0.0185562,-0. 0410465,0.1001901,-0.0544448,0.0522914,-0.0104092,0.0532923,-0.1674484 ,0.0459254,0.0227373,0.0439993,0.0784875,0.0148675,-0.0230145,0.018951 4,-0.0233954,0.0325914,-0.104288,0.0268726,-0.0298913,-0.1216776,0.059 894,0.0654335,0.0227655,0.0243857,0.0780636,0.0312512,0.0598731,0.0658 3,0.1812346,-0.0951333,-0.1229238,0.0448838,-0.046293,-0.0607762,0.048 0668,0.0454323,0.0981501,0.0178163,0.032867,0.0663151,0.046792,0.08859 73,0.0020674,-0.0638866,0.0052765,-0.0893976,-0.1288581,0.0841168,-0.0 86488,-0.1591154,-0.1989249,0.1333405,-0.0605463,-0.1762669,-0.0644817 ,-0.1612662,-0.2011498,0.0554811,-0.1306022,0.0580148,0.0689735,-0.129 8648,-0.1057074,-0.1562452,-0.2730328,0.0415744,-0.0520355,0.0860379,- 0.035538,-0.0529597,0.069299,0.0908974,0.0647244,0.0890345,0.0299259,0 .068845,0.0413354,0.1117847,-0.0829973,0.0390161,0.0500601,0.0491359,0 .149436,0.0273977,-0.0292643,0.0719051,-0.0789441,-0.0427819,0.096358, 0.0875188,0.0742299,0.1037137|Polar=88.5355104,3.8056666,70.9548254,-4 .0801867,3.4921197,58.9704388|PG=C01 [X(C6H10)]|NImag=0||0.42996199,0. 30842926,0.59120613,-0.10920994,0.17267084,0.58946757,-0.18789058,-0.1 9666853,-0.05787424,0.41264959,-0.19694312,-0.37405166,-0.13563807,0.2 6592765,0.59959811,-0.05825037,-0.13672336,-0.15880643,-0.05351780,0.1 9476910,0.57463354,-0.05688222,0.01069412,0.05333464,0.00713275,-0.009 06160,-0.01509244,0.04857582,0.00856575,-0.08778325,-0.09497907,0.0039 5535,-0.00593037,-0.02729749,-0.00617848,0.08740072,0.04980824,-0.0990 5801,-0.28659943,0.00549682,-0.00312018,-0.00866697,-0.05554413,0.1107 5948,0.30270082,-0.18056319,-0.09955290,0.11390869,-0.00698674,-0.0057 6280,0.01214211,-0.00052590,-0.00359842,0.00074800,0.18522726,-0.09687 390,-0.10959311,0.06650457,-0.02039989,-0.00916453,0.01697099,0.007493 17,0.00690310,-0.00779851,0.11212887,0.11178578,0.11768051,0.07091438, -0.14549309,-0.01036358,-0.00957717,0.00879068,0.01832346,0.01306358,- 0.01089090,-0.12545530,-0.07245263,0.14532100,0.00731135,-0.00986980,- 0.01559477,-0.06064730,0.01362129,0.05526822,0.00478870,-0.00701740,0. 00177167,-0.00337854,0.00387234,-0.00234316,0.05499818,0.00363213,-0.0 0669498,-0.02866624,0.01167427,-0.08208168,-0.08380410,-0.00700739,0.0 0097050,-0.00365050,0.00361886,-0.00203792,0.00229493,-0.00455244,0.08 300342,0.00584074,-0.00292394,-0.00802973,0.05203931,-0.08740349,-0.27 855063,0.00186829,-0.00355574,0.00241651,-0.00272245,0.00182705,0.0001 2856,-0.06164853,0.09731128,0.29663534,-0.00907711,-0.01570819,0.01085 236,-0.13333674,-0.04241724,0.04710724,-0.00347068,0.00515955,-0.00178 957,0.00713731,-0.00569081,0.00287892,-0.00333124,-0.00595701,0.002323 11,0.42797604,-0.02507161,-0.01416750,0.01404921,-0.04228449,-0.113749 63,0.02737236,0.00381209,-0.00191815,0.00324951,-0.00666852,0.00323462 ,-0.00439164,0.00657994,0.00665080,-0.00783093,-0.02294445,0.55589857, -0.00636207,-0.00632206,0.01018024,0.05174942,0.03201387,-0.12826567,- 0.00368123,0.00068209,-0.00005534,0.00160483,-0.00594131,0.00131795,0. 02092701,0.01571048,-0.01401470,-0.03453078,0.03528969,0.55171733,-0.0 0181777,-0.00046828,0.00193654,0.00501930,-0.02733028,0.00392630,0.000 75003,-0.00065366,0.00033838,-0.00182510,0.00076322,-0.00078328,0.0005 4651,0.00090808,-0.00039428,-0.06631973,0.07319164,-0.00625906,0.08292 500,-0.00118229,0.00023340,0.00263908,0.00161157,-0.01920325,0.0011478 7,0.00088216,-0.00044110,0.00052666,-0.00133657,0.00035070,-0.00055011 ,-0.00040688,0.00070504,0.00045801,0.07613580,-0.26657832,0.02475667,- 0.07862279,0.29517372,0.00110804,0.00039491,-0.00121165,-0.00413306,0. 01876888,-0.00122938,-0.00000928,0.00015578,0.00008503,0.00073458,-0.0 0022793,0.00061131,-0.00013553,-0.00060992,0.00038584,-0.00647424,0.02 573643,-0.05414492,0.00928167,-0.02983684,0.05479421,0.00054341,0.0013 4824,-0.00004660,-0.00492656,0.00906859,0.02409770,0.00007211,-0.00067 228,-0.00072125,0.00021678,0.00015551,-0.00030566,-0.00186445,-0.00302 737,0.00216745,-0.05125505,0.01202711,0.02783524,-0.00113856,0.0043196 0,0.00966737,0.06117467,0.00056286,0.00099218,0.00138676,-0.00442681,0 .00587135,0.01814187,0.00011162,0.00002407,-0.00052493,0.00024000,0.00 016928,-0.00007373,-0.00284254,-0.00078197,0.00187001,0.01284123,-0.09 259706,-0.09375099,0.00372077,-0.01284743,-0.02950881,-0.01060289,0.09 802468,-0.00163021,-0.00060641,0.00141136,0.00345579,-0.00832987,-0.01 860045,0.00055670,0.00092589,0.00075013,-0.00032939,0.00009918,0.00040 434,0.00216638,0.00157347,-0.00033238,0.02898424,-0.09063385,-0.258638 27,-0.00056048,0.00206912,0.00319268,-0.03080741,0.10135600,0.28527000 ,-0.00038983,0.00258576,0.00166670,-0.02911703,-0.00953048,-0.00837002 ,-0.00029316,0.00010288,-0.00015931,0.00074886,-0.00097399,0.00022844, 0.00171101,0.00030604,-0.00027898,-0.12772199,0.00096983,-0.03305126,- 0.01509003,-0.00205425,-0.00907001,-0.00060552,0.00109472,0.00026144,0 .46738501,-0.00091280,-0.00086734,0.00185149,-0.01987004,-0.00267927,- 0.00904247,-0.00074307,0.00064067,-0.00042053,0.00082226,-0.00150097,0 .00065598,0.00096417,0.00044253,-0.00019629,-0.00943120,-0.07485711,-0 .00202614,0.03008088,0.00016539,0.01577015,-0.01122673,0.00009532,-0.0 0623373,0.03315133,0.52742590,0.00183424,0.00266993,-0.00199209,0.0125 5248,-0.00278429,0.01146611,0.00030513,-0.00019112,0.00037695,-0.00064 188,0.00140814,-0.00026928,0.00095577,0.00032876,0.00041277,-0.0273943 3,0.00137524,-0.09703558,-0.00579501,-0.00160394,-0.00297226,-0.029668 97,-0.00044355,-0.01468645,-0.07049898,-0.01422340,0.53881607,-0.00084 375,-0.00065525,0.00093676,-0.00361747,0.00044660,-0.00524972,-0.00018 432,0.00015711,-0.00014936,0.00023149,-0.00065507,0.00012503,0.0002552 2,0.00020382,0.00008606,-0.02076057,-0.01784684,0.01497844,0.00079180, 0.00047795,0.00082366,0.00107564,-0.00027599,-0.00024543,-0.13529686,- 0.09683390,0.07416964,0.15295327,0.00000051,0.00030712,0.00005088,0.00 032049,0.00086139,-0.00046507,-0.00001301,0.00001315,0.00003102,0.0000 7164,-0.00002404,0.00003053,-0.00007452,-0.00011718,0.00011687,0.00039 059,-0.00068798,0.00105462,0.00022766,0.00087944,-0.00027015,-0.000125 77,-0.00034848,-0.00013805,-0.09474076,-0.15395705,0.07857593,0.102663 68,0.17171376,-0.00036436,-0.00056382,0.00059022,-0.00183163,0.0004665 4,-0.00175025,-0.00013752,0.00015168,-0.00008963,0.00009511,-0.0003314 2,0.00006305,-0.00037722,-0.00001173,0.00025640,-0.01362270,-0.0099933 5,0.00707827,0.00097467,-0.00031638,0.00075255,0.00067362,-0.00018644, 0.00059172,0.07450830,0.07983997,-0.11125966,-0.07969076,-0.08931946,0 .11857338,-0.00008308,-0.00001326,0.00007753,0.00204465,-0.00020330,-0 .00113842,-0.00004245,0.00018945,0.00014158,-0.00006566,0.00005715,0.0 0006736,-0.00030979,0.00009305,0.00067101,-0.00136936,-0.01191270,-0.0 3145332,0.00134346,0.00013443,0.00071608,-0.00518293,-0.00017446,-0.00 269518,-0.04864782,0.01027889,0.03588237,-0.00286317,0.00696879,0.0189 0379,0.06037277,-0.00008952,0.00001680,0.00020822,0.00051158,-0.000151 80,-0.00074295,-0.00000342,0.00007625,0.00005073,-0.00000497,-0.000020 80,0.00001396,-0.00038471,0.00001509,0.00021037,-0.00062811,0.00016706 ,-0.00233416,-0.00030713,0.00024377,0.00037634,-0.00012644,0.00078928, -0.00011551,0.01052206,-0.08097079,-0.08035396,-0.00344632,0.00734196, 0.02052784,-0.01608178,0.08783678,-0.00021315,-0.00012794,0.00041294,0 .00152117,0.00078985,0.00070335,0.00004961,0.00025609,-0.00003272,-0.0 0003133,-0.00009545,0.00004968,-0.00087049,-0.00037830,0.00065713,0.00 031077,-0.00684205,-0.01752889,0.00018892,0.00060870,0.00021462,-0.003 09434,0.00057966,-0.00017189,0.03449208,-0.07790285,-0.25487677,0.0022 9575,-0.00628900,-0.01580807,-0.03467061,0.08928517,0.28259640,0.00034 480,-0.00016045,-0.00011834,0.00007221,0.00188556,-0.00036229,0.000021 61,0.00003919,0.00005900,-0.00011031,0.00012808,-0.00000542,-0.0001314 9,0.00012574,0.00007426,-0.02173870,0.02977169,-0.00333168,-0.00479526 ,0.00041536,-0.00229942,0.00234499,0.00003940,0.00147268,-0.10491370,0 .04653923,0.00215353,0.00753169,-0.01831369,0.00217596,-0.00536800,0.0 0917377,0.00087407,0.74057224,-0.00032751,-0.00113161,0.00038325,0.000 65080,0.00144042,-0.00076894,-0.00017830,0.00018653,-0.00022511,-0.000 01724,-0.00028532,0.00005887,-0.00020417,0.00014034,0.00021858,0.00888 910,0.00242477,0.00288217,-0.00302519,0.00115886,-0.00145838,-0.001194 01,0.00033260,-0.00054498,0.03804705,-0.19137506,0.01243654,0.01246873 ,-0.02489403,0.00080829,0.00846397,-0.01301511,0.00153283,-0.05627834, 0.54729311,-0.00047026,0.00052320,0.00008285,0.00077039,-0.00045136,-0 .00010552,0.00020382,-0.00007880,0.00017187,-0.00010326,0.00003504,-0. 00003182,-0.00009891,-0.00009517,0.00014966,-0.00739193,0.01381638,-0. 00050837,-0.00316155,-0.00000244,-0.00078523,-0.00015916,0.00113426,0. 00078123,0.00489833,0.00876965,-0.08073979,-0.00728285,0.01745208,-0.0 0108505,0.01518178,-0.02975018,0.00347550,-0.25325459,-0.08889648,0.30 600799,-0.00019030,0.00002431,0.00008196,0.00002708,0.00013104,-0.0004 3176,-0.00000710,-0.00000248,-0.00003614,0.00001345,-0.00007805,-0.000 00005,0.00004406,-0.00001061,-0.00000015,0.00224618,0.00051977,0.00141 072,-0.00039113,-0.00010896,-0.00023838,-0.00020863,-0.00015349,-0.000 33160,-0.01506793,0.00797515,0.00843737,0.00112153,-0.00165622,-0.0006 8427,0.00014719,0.00013357,-0.00068983,-0.46567277,0.08275661,0.169012 88,0.72432390,0.00011557,0.00084998,-0.00023545,-0.00085596,-0.0006474 7,0.00029073,0.00011331,-0.00005583,0.00012079,0.00005254,0.00009322,0 .00001682,0.00008988,-0.00009549,0.00000072,-0.00011906,-0.00393788,-0 .00149349,0.00128660,0.00004636,0.00075007,0.00005866,0.00030960,0.000 48094,0.03380782,-0.00683786,-0.01128529,0.00105457,0.00175182,-0.0011 0875,0.00209183,-0.00319125,-0.00041183,0.08370102,-0.12588870,-0.0171 9864,-0.10097416,0.61746718,0.00008353,-0.00023358,-0.00011452,0.00006 951,0.00022630,0.00015821,0.00003257,0.00003727,0.00006648,-0.00003897 ,0.00002706,0.00004504,-0.00009735,0.00002499,0.00004464,-0.00222080,0 .00049892,-0.00077197,-0.00013391,0.00033933,0.00017711,0.00063777,-0. 00003823,0.00045899,0.00161522,0.00011264,0.00713568,-0.00121655,-0.00 009648,0.00005778,-0.00092529,0.00112538,0.00037380,0.16908193,-0.0168 9267,-0.12853896,-0.25816596,-0.10447151,0.26634188,-0.00039149,-0.000 09750,0.00003126,-0.00041897,0.00020396,-0.00007172,0.00006437,-0.0000 2861,0.00005086,-0.00011373,0.00007058,-0.00003866,-0.00006288,0.00001 481,0.00000808,0.00082685,-0.00067397,0.00006960,0.00021013,-0.0002363 8,0.00016572,-0.00012893,0.00000267,-0.00015645,0.00804309,0.01233914, -0.00610161,-0.00077229,0.00305061,-0.00004762,0.00042988,-0.00048603, 0.00017320,-0.12523245,-0.09730226,0.06807061,-0.01375924,-0.02340648, 0.01704210,0.13338628,0.00004122,0.00067094,-0.00019190,-0.00025354,-0 .00001400,0.00000250,0.00007093,-0.00006916,0.00004471,0.00000019,0.00 006529,0.00000586,0.00022078,-0.00012340,-0.00007339,-0.00064314,0.000 47229,-0.00023304,0.00010436,0.00013575,-0.00008233,0.00009670,0.00000 684,0.00014536,-0.01511363,-0.01912501,0.01435487,0.00286760,-0.003967 80,0.00000583,-0.00013813,0.00064893,-0.00079758,-0.10141748,-0.199533 36,0.09447597,0.00784078,0.00701088,-0.00355301,0.10456811,0.21149156, 0.00013154,-0.00054867,0.00007554,0.00022304,0.00032714,0.00018292,-0. 00016128,0.00006008,-0.00018160,0.00005977,-0.00001867,-0.00003363,0.0 0004629,-0.00003054,-0.00010500,0.00057580,-0.00018768,0.00044221,-0.0 0001760,-0.00015947,-0.00003545,-0.00014056,0.00006032,-0.00026986,0.0 0185724,0.00056885,0.00232664,0.00027291,0.00019855,0.00164728,-0.0004 2642,0.00081694,0.00024488,0.06855866,0.09183971,-0.10333210,0.0080159 3,0.01132104,0.00022101,-0.08134108,-0.10369392,0.09596139,-0.00002376 ,-0.00006881,0.00005492,0.00008178,0.00007746,-0.00004397,-0.00001279, 0.00000459,-0.00002400,-0.00003385,-0.00000619,-0.00000587,0.00001783, 0.00000136,-0.00001425,0.00029016,-0.00005340,0.00002884,-0.00003393,- 0.00004053,-0.00007381,-0.00005573,-0.00011705,-0.00011084,-0.00067658 ,-0.00002665,0.00678368,0.00013404,-0.00009860,-0.00013014,-0.00103174 ,0.00152856,-0.00001722,-0.00933501,0.03068149,-0.00296760,-0.09860643 ,0.10227722,-0.00141261,-0.00034458,-0.00113868,-0.00324427,0.10172169 ,0.00007114,0.00005475,-0.00005762,0.00001960,-0.00007639,0.00018451,0 .00000478,-0.00001243,0.00001720,0.00000651,0.00003722,-0.00000731,0.0 0000581,0.00000456,-0.00002685,0.00030553,-0.00075755,-0.00042113,0.00 025549,-0.00001150,0.00010025,-0.00004025,-0.00002425,-0.00001732,0.00 160641,0.00248776,0.00260213,-0.00014786,0.00060405,-0.00011512,-0.000 05688,0.00037252,-0.00012927,-0.00185958,-0.00276933,0.00302928,0.1077 6379,-0.29315693,0.02653679,-0.00063866,0.00073284,-0.00232005,-0.1173 9762,0.30684778,0.00003087,0.00014240,-0.00001355,-0.00021099,-0.00012 682,0.00011974,0.00000316,-0.00001950,0.00000528,0.00000487,0.00002330 ,-0.00000838,0.00005222,-0.00001265,-0.00004928,0.00092779,-0.00222618 ,-0.00021886,0.00072730,-0.00006865,0.00025411,-0.00009508,-0.00007054 ,-0.00013642,0.00593725,0.00400952,0.00955782,-0.00017809,-0.00031571, 0.00007596,-0.00135582,0.00151324,-0.00022360,0.00740341,-0.01263026,0 .00445990,-0.00329268,0.02914216,-0.04354437,-0.00335042,-0.00203164,- 0.00570659,-0.00118607,-0.02981714,0.03376030,-0.00000846,0.00018128,- 0.00003748,-0.00008599,-0.00011335,-0.00001305,0.00001320,-0.00002253, 0.00000923,0.00002785,0.00000899,-0.00000274,0.00005284,-0.00002335,-0 .00001966,-0.00009538,0.00058391,0.00006531,-0.00017473,0.00001177,-0. 00006336,-0.00006123,-0.00002004,-0.00003025,-0.00006751,-0.00310667,- 0.00297342,0.00024374,0.00132857,-0.00044523,0.00062605,-0.00031113,-0 .00031861,-0.01358984,-0.02343073,0.01675229,-0.13401987,-0.09929336,0 .07564881,-0.00173604,0.00289393,0.00559003,0.00790889,0.01010179,-0.0 0541772,0.14096649,-0.00001769,-0.00004185,0.00002403,0.00008794,-0.00 002122,-0.00003554,0.00000307,-0.00000470,-0.00000231,0.00000056,-0.00 001253,-0.00000231,-0.00000176,0.00000035,-0.00000226,-0.00018259,0.00 040307,0.00013272,-0.00013137,-0.00001082,-0.00005844,-0.00005865,-0.0 0001600,-0.00003024,0.00021920,0.00091288,-0.00286599,-0.00047882,0.00 052388,0.00014633,0.00030293,-0.00015869,-0.00007803,0.00621049,0.0059 1590,-0.00276278,-0.10416104,-0.19371763,0.09635678,0.00261998,0.00159 741,0.00176637,-0.01562316,-0.01433311,0.01248845,0.11121092,0.1989630 5,-0.00001736,-0.00020786,0.00003978,0.00005337,0.00006957,-0.00007924 ,-0.00005152,0.00002979,-0.00005648,0.00002463,-0.00002943,-0.00000451 ,-0.00002161,0.00001523,-0.00000513,-0.00053588,0.00071792,0.00044657, -0.00026860,-0.00000762,-0.00008859,-0.00004011,0.00006837,-0.00002473 ,-0.00403646,-0.00153286,-0.00626015,0.00032451,-0.00061655,0.00030604 ,0.00102357,-0.00083143,-0.00008634,0.00751826,0.01125658,-0.00000219, 0.07691196,0.09408168,-0.10211082,0.00549614,0.00162174,0.00856235,0.0 0236322,0.00044166,0.00166794,-0.08874413,-0.10507678,0.09769548||0.00 000849,0.00001063,0.00001443,-0.00000748,-0.00001592,-0.00000024,-0.00 000055,-0.00000302,0.00000112,0.00000113,-0.00000249,0.00000241,-0.000 00011,0.00000329,0.00000300,0.00001330,-0.00000229,0.00000007,-0.00000 074,-0.00000017,0.00000180,-0.00000046,-0.00000031,-0.00000191,-0.0000 1139,0.00000487,-0.00000275,-0.00000352,0.00000039,-0.00000427,0.00000 052,0.00000435,0.00000086,0.00000845,-0.00000976,-0.00001189,-0.000012 93,0.00000297,0.00000497,0.00000035,0.00000184,-0.00000119,0.00000455, 0.00000347,-0.00000125,0.00000039,0.00000214,-0.00000514|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 10:02:49 2013.