Entering Link 1 = C:\G09W\l1.exe PID= 2376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\app2_631Gd.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95618 -0.219 0.14657 H -2.97476 -1.29347 0.15362 H -3.87291 0.27446 0.40774 C -1.87019 0.45424 -0.16907 H -1.89026 1.53098 -0.16514 C 1.87019 -0.45424 0.16905 H 1.89027 -1.53098 0.16515 C 2.95618 0.21901 -0.14657 H 2.97475 1.29348 -0.1536 H 3.87291 -0.27444 -0.40773 C -0.54392 -0.16962 -0.52753 H -0.64954 -1.24661 -0.60283 H -0.20991 0.19785 -1.49285 C 0.54392 0.16961 0.52754 H 0.20992 -0.19788 1.49285 H 0.64953 1.2466 0.60285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,11) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0769 estimate D2E/DX2 ! ! R7 R(6,8) 1.3162 estimate D2E/DX2 ! ! R8 R(6,14) 1.5089 estimate D2E/DX2 ! ! R9 R(8,9) 1.0747 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(11,12) 1.0848 estimate D2E/DX2 ! ! R12 R(11,13) 1.0856 estimate D2E/DX2 ! ! R13 R(11,14) 1.5529 estimate D2E/DX2 ! ! R14 R(14,15) 1.0856 estimate D2E/DX2 ! ! R15 R(14,16) 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3142 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8216 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8639 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6816 estimate D2E/DX2 ! ! A5 A(1,4,11) 124.8022 estimate D2E/DX2 ! ! A6 A(5,4,11) 115.508 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.6816 estimate D2E/DX2 ! ! A8 A(7,6,14) 115.5079 estimate D2E/DX2 ! ! A9 A(8,6,14) 124.8025 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.8217 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8638 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.3142 estimate D2E/DX2 ! ! A13 A(4,11,12) 109.9626 estimate D2E/DX2 ! ! A14 A(4,11,13) 109.9832 estimate D2E/DX2 ! ! A15 A(4,11,14) 111.3462 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.7166 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4047 estimate D2E/DX2 ! ! A18 A(13,11,14) 108.3411 estimate D2E/DX2 ! ! A19 A(6,14,11) 111.3458 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.9832 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.9626 estimate D2E/DX2 ! ! A22 A(11,14,15) 108.3412 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.4049 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.7167 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9876 estimate D2E/DX2 ! ! D2 D(2,1,4,11) -1.0997 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2058 estimate D2E/DX2 ! ! D4 D(3,1,4,11) 179.1186 estimate D2E/DX2 ! ! D5 D(1,4,11,12) 6.7745 estimate D2E/DX2 ! ! D6 D(1,4,11,13) 125.2372 estimate D2E/DX2 ! ! D7 D(1,4,11,14) -114.6563 estimate D2E/DX2 ! ! D8 D(5,4,11,12) -174.2722 estimate D2E/DX2 ! ! D9 D(5,4,11,13) -55.8094 estimate D2E/DX2 ! ! D10 D(5,4,11,14) 64.2971 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.9848 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.2046 estimate D2E/DX2 ! ! D13 D(14,6,8,9) 1.0995 estimate D2E/DX2 ! ! D14 D(14,6,8,10) -179.1203 estimate D2E/DX2 ! ! D15 D(7,6,14,11) -64.2994 estimate D2E/DX2 ! ! D16 D(7,6,14,15) 55.8071 estimate D2E/DX2 ! ! D17 D(7,6,14,16) 174.27 estimate D2E/DX2 ! ! D18 D(8,6,14,11) 114.6569 estimate D2E/DX2 ! ! D19 D(8,6,14,15) -125.2367 estimate D2E/DX2 ! ! D20 D(8,6,14,16) -6.7738 estimate D2E/DX2 ! ! D21 D(4,11,14,6) -179.9989 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 58.9294 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -58.2439 estimate D2E/DX2 ! ! D24 D(12,11,14,6) 58.2459 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -62.8258 estimate D2E/DX2 ! ! D26 D(12,11,14,16) -179.9991 estimate D2E/DX2 ! ! D27 D(13,11,14,6) -58.9271 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -179.9988 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 62.828 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 -2.956178 -0.218999 0.146567 2 1 0 -2.974757 -1.293469 0.153622 3 1 0 -3.872911 0.274464 0.407740 4 6 0 -1.870187 0.454244 -0.169069 5 1 0 -1.890257 1.530980 -0.165142 6 6 0 1.870187 -0.454241 0.169055 7 1 0 1.890274 -1.530977 0.165150 8 6 0 2.956175 0.219013 -0.146571 9 1 0 2.974753 1.293483 -0.153605 10 1 0 3.872915 -0.274444 -0.407733 11 6 0 -0.543918 -0.169621 -0.527532 12 1 0 -0.649538 -1.246614 -0.602831 13 1 0 -0.209910 0.197845 -1.492846 14 6 0 0.543918 0.169606 0.527540 15 1 0 0.209922 -0.197878 1.492851 16 1 0 0.649528 1.246599 0.602853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073367 1.824739 0.000000 4 C 1.316153 2.092536 2.091873 0.000000 5 H 2.072626 3.042246 2.416183 1.076930 0.000000 6 C 4.832147 4.917115 5.794062 3.863945 4.265411 7 H 5.020930 4.870839 6.044235 4.265428 4.876176 8 C 5.935799 6.128105 6.851770 4.832144 5.020908 9 H 6.128103 6.494873 6.945791 4.917113 4.870818 10 H 6.851776 6.945800 7.807952 5.794063 6.044217 11 C 2.505164 2.763328 3.486279 1.508871 2.199091 12 H 2.634042 2.445620 3.704735 2.138002 3.073432 13 H 3.225433 3.546724 4.127429 2.138842 2.522620 14 C 3.542150 3.829030 4.419697 2.528672 2.873736 15 H 3.440512 3.624367 4.250894 2.741185 3.185694 16 H 3.918838 4.448505 4.629857 2.751845 2.668558 6 7 8 9 10 6 C 0.000000 7 H 1.076930 0.000000 8 C 1.316154 2.072626 0.000000 9 H 2.092538 3.042248 1.074653 0.000000 10 H 2.091872 2.416181 1.073367 1.824739 0.000000 11 C 2.528664 2.873741 3.542149 3.829039 4.419700 12 H 2.751850 2.668577 3.918853 4.448526 4.629876 13 H 2.741156 3.185679 3.440494 3.624371 4.250880 14 C 1.508870 2.199087 2.505165 2.763335 3.486278 15 H 2.138840 2.522603 3.225431 3.546725 4.127420 16 H 2.138000 3.073428 2.634044 2.445628 3.704737 11 12 13 14 15 11 C 0.000000 12 H 1.084776 0.000000 13 H 1.085552 1.752672 0.000000 14 C 1.552944 2.169736 2.156621 0.000000 15 H 2.156622 2.496078 3.040928 1.085552 0.000000 16 H 2.169737 3.058980 2.496092 1.084776 1.752673 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 -2.956178 -0.218999 0.146567 2 1 0 -2.974757 -1.293469 0.153622 3 1 0 -3.872911 0.274464 0.407740 4 6 0 -1.870187 0.454244 -0.169069 5 1 0 -1.890257 1.530980 -0.165142 6 6 0 1.870187 -0.454241 0.169055 7 1 0 1.890274 -1.530977 0.165150 8 6 0 2.956175 0.219013 -0.146571 9 1 0 2.974753 1.293483 -0.153605 10 1 0 3.872915 -0.274444 -0.407733 11 6 0 -0.543918 -0.169621 -0.527532 12 1 0 -0.649538 -1.246614 -0.602831 13 1 0 -0.209910 0.197845 -1.492846 14 6 0 0.543918 0.169606 0.527540 15 1 0 0.209922 -0.197878 1.492851 16 1 0 0.649528 1.246599 0.602853 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9026992 1.3639451 1.3467217 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0962854740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609547836 A.U. after 13 cycles Convg = 0.2495D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77126 -0.71178 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46004 -0.44102 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38036 -0.35150 -0.34130 Alpha occ. eigenvalues -- -0.32616 -0.26175 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16313 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19684 0.20901 0.24095 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48662 0.50990 0.53038 Alpha virt. eigenvalues -- 0.53215 0.54913 0.58116 0.60414 0.60610 Alpha virt. eigenvalues -- 0.65289 0.67153 0.68470 0.69641 0.70103 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79557 0.84319 0.85745 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90953 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18443 1.19754 1.31236 1.32493 1.34806 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49150 1.60033 1.61916 Alpha virt. eigenvalues -- 1.68261 1.71871 1.75974 1.84556 1.91069 Alpha virt. eigenvalues -- 1.92664 1.95281 2.00604 2.00715 2.02949 Alpha virt. eigenvalues -- 2.10829 2.14552 2.21392 2.25221 2.26405 Alpha virt. eigenvalues -- 2.37024 2.38056 2.43404 2.47890 2.51592 Alpha virt. eigenvalues -- 2.61159 2.64068 2.79174 2.80635 2.87302 Alpha virt. eigenvalues -- 2.94863 4.11923 4.14382 4.19007 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993768 0.370518 0.366702 0.696090 -0.049092 -0.000024 2 H 0.370518 0.575942 -0.045742 -0.035490 0.006651 -0.000013 3 H 0.366702 -0.045742 0.570547 -0.024947 -0.008985 0.000002 4 C 0.696090 -0.035490 -0.024947 4.758312 0.368940 0.004244 5 H -0.049092 0.006651 -0.008985 0.368940 0.610579 0.000007 6 C -0.000024 -0.000013 0.000002 0.004244 0.000007 4.758313 7 H 0.000001 0.000000 0.000000 0.000007 0.000006 0.368940 8 C -0.000002 0.000000 0.000000 -0.000024 0.000001 0.696090 9 H 0.000000 0.000000 0.000000 -0.000013 0.000000 -0.035490 10 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.024947 11 C -0.032578 -0.013615 0.005340 0.389225 -0.057386 -0.043179 12 H -0.007224 0.007243 0.000047 -0.037344 0.005550 -0.002160 13 H 0.001488 0.000174 -0.000224 -0.031313 -0.002378 0.000366 14 C -0.002433 0.000234 -0.000113 -0.043178 -0.001888 0.389225 15 H 0.002030 0.000101 -0.000066 0.000366 -0.000183 -0.031312 16 H 0.000078 0.000025 0.000005 -0.002160 0.003952 -0.037344 7 8 9 10 11 12 1 C 0.000001 -0.000002 0.000000 0.000000 -0.032578 -0.007224 2 H 0.000000 0.000000 0.000000 0.000000 -0.013615 0.007243 3 H 0.000000 0.000000 0.000000 0.000000 0.005340 0.000047 4 C 0.000007 -0.000024 -0.000013 0.000002 0.389225 -0.037344 5 H 0.000006 0.000001 0.000000 0.000000 -0.057386 0.005550 6 C 0.368940 0.696090 -0.035490 -0.024947 -0.043179 -0.002160 7 H 0.610579 -0.049092 0.006651 -0.008985 -0.001888 0.003952 8 C -0.049092 4.993768 0.370518 0.366702 -0.002433 0.000078 9 H 0.006651 0.370518 0.575941 -0.045742 0.000234 0.000025 10 H -0.008985 0.366702 -0.045742 0.570547 -0.000113 0.000005 11 C -0.001888 -0.002433 0.000234 -0.000113 5.051671 0.369317 12 H 0.003952 0.000078 0.000025 0.000005 0.369317 0.594872 13 H -0.000183 0.002030 0.000101 -0.000066 0.364676 -0.035779 14 C -0.057386 -0.032578 -0.013615 0.005340 0.355093 -0.038297 15 H -0.002379 0.001488 0.000174 -0.000224 -0.043127 -0.004713 16 H 0.005550 -0.007224 0.007243 0.000047 -0.038298 0.005536 13 14 15 16 1 C 0.001488 -0.002433 0.002030 0.000078 2 H 0.000174 0.000234 0.000101 0.000025 3 H -0.000224 -0.000113 -0.000066 0.000005 4 C -0.031313 -0.043178 0.000366 -0.002160 5 H -0.002378 -0.001888 -0.000183 0.003952 6 C 0.000366 0.389225 -0.031312 -0.037344 7 H -0.000183 -0.057386 -0.002379 0.005550 8 C 0.002030 -0.032578 0.001488 -0.007224 9 H 0.000101 -0.013615 0.000174 0.007243 10 H -0.000066 0.005340 -0.000224 0.000047 11 C 0.364676 0.355093 -0.043127 -0.038298 12 H -0.035779 -0.038297 -0.004713 0.005536 13 H 0.592107 -0.043128 0.006382 -0.004712 14 C -0.043128 5.051669 0.364676 0.369318 15 H 0.006382 0.364676 0.592107 -0.035779 16 H -0.004712 0.369318 -0.035779 0.594872 Mulliken atomic charges: 1 1 C -0.339322 2 H 0.133972 3 H 0.137433 4 C -0.042719 5 H 0.124226 6 C -0.042719 7 H 0.124226 8 C -0.339322 9 H 0.133972 10 H 0.137433 11 C -0.302940 12 H 0.138890 13 H 0.150459 14 C -0.302940 15 H 0.150460 16 H 0.138890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067917 4 C 0.081507 6 C 0.081507 8 C -0.067917 11 C -0.013590 14 C -0.013590 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4332 YY= -35.6266 ZZ= -40.3333 XY= -0.1193 XZ= -1.2053 YZ= -0.2604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3022 YY= 2.5044 ZZ= -2.2022 XY= -0.1193 XZ= -1.2053 YZ= -0.2604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8678 YYYY= -98.7808 ZZZZ= -86.3437 XXXY= -6.2959 XXXZ= -27.7918 YYYX= 0.9401 YYYZ= -0.2284 ZZZX= 0.1021 ZZZY= -1.1443 XXYY= -182.6248 XXZZ= -209.6543 YYZZ= -33.1669 XXYZ= 1.1699 YYXZ= -0.2575 ZZXY= -0.1616 N-N= 2.130962854739D+02 E-N=-9.683931010623D+02 KE= 2.325011563181D+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 -0.010352639 -0.004727809 0.002912424 2 1 -0.000130548 -0.010009851 -0.000019979 3 1 -0.008672306 0.004417352 0.002555108 4 6 0.019010318 -0.001582286 -0.007175902 5 1 -0.000423695 0.010242791 0.000313008 6 6 -0.019008146 0.001581353 0.007179405 7 1 0.000423593 -0.010242528 -0.000314786 8 6 0.010352434 0.004727379 -0.002911413 9 1 0.000130047 0.010009857 0.000019140 10 1 0.008672232 -0.004417154 -0.002555554 11 6 -0.003568998 0.008493514 0.012556823 12 1 -0.000978930 -0.008102463 -0.001382128 13 1 0.002837105 0.002121006 -0.007754724 14 6 0.003568018 -0.008492541 -0.012558630 15 1 -0.002837194 -0.002121173 0.007755115 16 1 0.000978709 0.008102553 0.001382093 ------------------------------------------------------------------- Cartesian Forces: Max 0.019010318 RMS 0.007198956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022392642 RMS 0.005333132 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. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27402 0.31464 0.31464 Eigenvalues --- 0.35332 0.35332 0.35423 0.35423 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36808 0.36808 Eigenvalues --- 0.62899 0.629001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26745610D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02357510 RMS(Int)= 0.00008688 Iteration 2 RMS(Cart)= 0.00008930 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R2 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R3 2.48717 0.02239 0.00000 0.03536 0.03536 2.52253 R4 2.03510 0.01025 0.00000 0.02786 0.02786 2.06296 R5 2.85135 -0.00052 0.00000 -0.00162 -0.00162 2.84973 R6 2.03510 0.01025 0.00000 0.02786 0.02786 2.06296 R7 2.48717 0.02239 0.00000 0.03536 0.03536 2.52253 R8 2.85135 -0.00052 0.00000 -0.00162 -0.00162 2.84973 R9 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R10 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R11 2.04993 0.00823 0.00000 0.02297 0.02297 2.07290 R12 2.05140 0.00849 0.00000 0.02373 0.02373 2.07513 R13 2.93464 0.00004 0.00000 0.00013 0.00013 2.93477 R14 2.05140 0.00849 0.00000 0.02373 0.02373 2.07513 R15 2.04993 0.00823 0.00000 0.02297 0.02297 2.07290 A1 2.03007 -0.00011 0.00000 -0.00070 -0.00070 2.02937 A2 2.12619 -0.00025 0.00000 -0.00149 -0.00149 2.12470 A3 2.12693 0.00036 0.00000 0.00219 0.00219 2.12912 A4 2.08884 -0.00110 0.00000 -0.00540 -0.00541 2.08343 A5 2.17821 0.00159 0.00000 0.00707 0.00707 2.18528 A6 2.01600 -0.00049 0.00000 -0.00171 -0.00172 2.01428 A7 2.08884 -0.00110 0.00000 -0.00541 -0.00541 2.08343 A8 2.01599 -0.00049 0.00000 -0.00171 -0.00171 2.01428 A9 2.17821 0.00159 0.00000 0.00707 0.00707 2.18528 A10 2.12619 -0.00025 0.00000 -0.00149 -0.00149 2.12470 A11 2.12692 0.00036 0.00000 0.00219 0.00219 2.12912 A12 2.03007 -0.00011 0.00000 -0.00070 -0.00070 2.02937 A13 1.91921 -0.00119 0.00000 -0.00420 -0.00426 1.91494 A14 1.91957 -0.00057 0.00000 -0.00070 -0.00071 1.91886 A15 1.94336 0.00305 0.00000 0.01635 0.01632 1.95968 A16 1.88001 -0.00007 0.00000 -0.00961 -0.00962 1.87039 A17 1.90947 -0.00026 0.00000 0.00228 0.00226 1.91173 A18 1.89091 -0.00107 0.00000 -0.00497 -0.00499 1.88592 A19 1.94335 0.00305 0.00000 0.01636 0.01633 1.95968 A20 1.91957 -0.00057 0.00000 -0.00071 -0.00071 1.91886 A21 1.91921 -0.00119 0.00000 -0.00420 -0.00426 1.91495 A22 1.89091 -0.00107 0.00000 -0.00498 -0.00499 1.88592 A23 1.90947 -0.00026 0.00000 0.00228 0.00225 1.91173 A24 1.88001 -0.00007 0.00000 -0.00961 -0.00962 1.87039 D1 3.14138 -0.00003 0.00000 -0.00007 -0.00007 3.14130 D2 -0.01919 -0.00009 0.00000 -0.00320 -0.00320 -0.02239 D3 0.00359 -0.00004 0.00000 -0.00048 -0.00048 0.00311 D4 3.12621 -0.00010 0.00000 -0.00361 -0.00361 3.12260 D5 0.11824 0.00060 0.00000 -0.00059 -0.00060 0.11764 D6 2.18580 -0.00055 0.00000 -0.01536 -0.01537 2.17044 D7 -2.00113 -0.00029 0.00000 -0.01148 -0.01147 -2.01260 D8 -3.04162 0.00053 0.00000 -0.00364 -0.00366 -3.04528 D9 -0.97406 -0.00062 0.00000 -0.01842 -0.01842 -0.99248 D10 1.12220 -0.00036 0.00000 -0.01454 -0.01453 1.10767 D11 -3.14133 0.00003 0.00000 0.00002 0.00002 -3.14131 D12 -0.00357 0.00004 0.00000 0.00046 0.00046 -0.00311 D13 0.01919 0.00009 0.00000 0.00320 0.00320 0.02239 D14 -3.12624 0.00011 0.00000 0.00365 0.00365 -3.12259 D15 -1.12224 0.00036 0.00000 0.01457 0.01456 -1.10768 D16 0.97402 0.00062 0.00000 0.01845 0.01846 0.99247 D17 3.04159 -0.00053 0.00000 0.00367 0.00369 3.04527 D18 2.00114 0.00029 0.00000 0.01146 0.01145 2.01259 D19 -2.18579 0.00055 0.00000 0.01534 0.01534 -2.17045 D20 -0.11822 -0.00060 0.00000 0.00057 0.00058 -0.11765 D21 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D22 1.02851 -0.00050 0.00000 -0.00605 -0.00603 1.02248 D23 -1.01655 0.00033 0.00000 0.00699 0.00703 -1.00952 D24 1.01658 -0.00033 0.00000 -0.00701 -0.00705 1.00954 D25 -1.09652 -0.00083 0.00000 -0.01305 -0.01306 -1.10958 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D27 -1.02847 0.00050 0.00000 0.00603 0.00601 -1.02246 D28 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D29 1.09656 0.00083 0.00000 0.01303 0.01305 1.10960 Item Value Threshold Converged? Maximum Force 0.022393 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078247 0.001800 NO RMS Displacement 0.023540 0.001200 NO Predicted change in Energy=-2.160690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986637 -0.224052 0.145408 2 1 0 -3.011129 -1.312713 0.148479 3 1 0 -3.914317 0.279156 0.408477 4 6 0 -1.879385 0.452484 -0.167891 5 1 0 -1.898224 1.543957 -0.158883 6 6 0 1.879390 -0.452483 0.167900 7 1 0 1.898237 -1.543956 0.158891 8 6 0 2.986637 0.224059 -0.145408 9 1 0 3.011122 1.312720 -0.148484 10 1 0 3.914315 -0.279145 -0.408491 11 6 0 -0.551253 -0.168874 -0.520149 12 1 0 -0.660985 -1.257525 -0.597960 13 1 0 -0.216347 0.194021 -1.500962 14 6 0 0.551256 0.168865 0.520165 15 1 0 0.216356 -0.194040 1.500975 16 1 0 0.660981 1.257517 0.597983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088941 0.000000 3 H 1.087665 1.848620 0.000000 4 C 1.334866 2.120579 2.122073 0.000000 5 H 2.098355 3.081167 2.446681 1.091672 0.000000 6 C 4.871438 4.965637 5.844675 3.880736 4.285199 7 H 5.060072 4.914820 6.096869 4.285205 4.904009 8 C 5.997114 6.198486 6.923366 4.871432 5.060057 9 H 6.198480 6.576366 7.024256 4.965625 4.914800 10 H 6.923365 7.024262 7.890920 5.844667 6.096853 11 C 2.525293 2.793997 3.517567 1.508013 2.208763 12 H 2.651287 2.466454 3.736105 2.143266 3.093841 13 H 3.249589 3.577947 4.162714 2.146992 2.540121 14 C 3.579318 3.876057 4.468332 2.542022 2.889972 15 H 3.478165 3.673872 4.298829 2.755946 3.201126 16 H 3.962952 4.504723 4.682569 2.772742 2.684106 6 7 8 9 10 6 C 0.000000 7 H 1.091673 0.000000 8 C 1.334865 2.098354 0.000000 9 H 2.120580 3.081167 1.088941 0.000000 10 H 2.122072 2.446679 1.087665 1.848620 0.000000 11 C 2.542022 2.889974 3.579315 3.876051 4.468325 12 H 2.772749 2.684116 3.962958 4.504726 4.682573 13 H 2.755936 3.201116 3.478151 3.673859 4.298808 14 C 1.508013 2.208763 2.525294 2.793999 3.517567 15 H 2.146990 2.540116 3.249591 3.577954 4.162716 16 H 2.143268 3.093842 2.651291 2.466460 3.736108 11 12 13 14 15 11 C 0.000000 12 H 1.096931 0.000000 13 H 1.098111 1.766381 0.000000 14 C 1.553012 2.180440 2.162129 0.000000 15 H 2.162129 2.511226 3.057687 1.098111 0.000000 16 H 2.180440 3.082744 2.511234 1.096931 1.766382 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 -2.987093 -0.217698 0.145728 2 1 0 -3.013703 -1.306290 0.152854 3 1 0 -3.913835 0.288291 0.406760 4 6 0 -1.878474 0.455510 -0.169903 5 1 0 -1.895192 1.547043 -0.164968 6 6 0 1.878478 -0.455509 0.169904 7 1 0 1.895202 -1.547042 0.164968 8 6 0 2.987090 0.217706 -0.145735 9 1 0 3.013693 1.306298 -0.152867 10 1 0 3.913830 -0.288280 -0.406781 11 6 0 -0.551497 -0.169739 -0.519614 12 1 0 -0.663333 -1.258458 -0.593383 13 1 0 -0.215725 0.188843 -1.501716 14 6 0 0.551498 0.169732 0.519622 15 1 0 0.215731 -0.188861 1.501722 16 1 0 0.663327 1.258451 0.593399 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8623019 1.3408718 1.3227634 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4194497197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612400 A.U. after 11 cycles Convg = 0.1791D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553949 0.000964656 -0.000245672 2 1 0.000345221 0.000286189 -0.000044952 3 1 0.000529510 0.000030561 -0.000320758 4 6 0.000947729 -0.001789165 -0.000344437 5 1 -0.000667268 -0.000003247 0.000370278 6 6 -0.000947830 0.001789037 0.000344294 7 1 0.000667212 0.000003283 -0.000370221 8 6 -0.000554049 -0.000964595 0.000244981 9 1 -0.000345165 -0.000286161 0.000045188 10 1 -0.000529383 -0.000030510 0.000321101 11 6 -0.001024858 0.001718830 0.002972577 12 1 0.000185217 -0.000441618 -0.000376712 13 1 -0.000045276 -0.000277240 -0.000769915 14 6 0.001025035 -0.001719022 -0.002972411 15 1 0.000045044 0.000277436 0.000770036 16 1 -0.000185088 0.000441567 0.000376624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972577 RMS 0.000925764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001976419 RMS 0.000581806 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3644D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22005 0.27304 0.30864 0.31464 Eigenvalues --- 0.34860 0.35332 0.35392 0.35423 0.36368 Eigenvalues --- 0.36372 0.36648 0.36699 0.36808 0.37729 Eigenvalues --- 0.62899 0.671061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.82517171D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01830. Iteration 1 RMS(Cart)= 0.00877204 RMS(Int)= 0.00003360 Iteration 2 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R3 2.52253 -0.00198 -0.00065 -0.00172 -0.00236 2.52017 R4 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R7 2.52253 -0.00198 -0.00065 -0.00172 -0.00236 2.52017 R8 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R9 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R10 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R11 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R12 2.07513 0.00058 -0.00043 0.00253 0.00209 2.07722 R13 2.93477 -0.00154 0.00000 -0.00549 -0.00550 2.92927 R14 2.07513 0.00058 -0.00043 0.00253 0.00209 2.07722 R15 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 A1 2.02937 0.00044 0.00001 0.00266 0.00267 2.03204 A2 2.12470 -0.00026 0.00003 -0.00162 -0.00160 2.12310 A3 2.12912 -0.00018 -0.00004 -0.00104 -0.00109 2.12803 A4 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A5 2.18528 0.00000 -0.00013 0.00027 0.00014 2.18542 A6 2.01428 0.00077 0.00003 0.00465 0.00468 2.01896 A7 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A8 2.01428 0.00077 0.00003 0.00465 0.00468 2.01896 A9 2.18528 0.00000 -0.00013 0.00027 0.00014 2.18542 A10 2.12470 -0.00026 0.00003 -0.00163 -0.00160 2.12310 A11 2.12912 -0.00018 -0.00004 -0.00104 -0.00109 2.12803 A12 2.02937 0.00044 0.00001 0.00266 0.00267 2.03204 A13 1.91494 0.00003 0.00008 0.00119 0.00126 1.91621 A14 1.91886 -0.00021 0.00001 -0.00113 -0.00112 1.91773 A15 1.95968 0.00036 -0.00030 0.00337 0.00306 1.96274 A16 1.87039 -0.00024 0.00018 -0.00542 -0.00524 1.86515 A17 1.91173 -0.00009 -0.00004 0.00037 0.00032 1.91205 A18 1.88592 0.00013 0.00009 0.00120 0.00129 1.88721 A19 1.95968 0.00036 -0.00030 0.00337 0.00306 1.96274 A20 1.91886 -0.00021 0.00001 -0.00113 -0.00112 1.91773 A21 1.91495 0.00003 0.00008 0.00119 0.00126 1.91621 A22 1.88592 0.00013 0.00009 0.00120 0.00129 1.88721 A23 1.91173 -0.00009 -0.00004 0.00037 0.00032 1.91205 A24 1.87039 -0.00024 0.00018 -0.00542 -0.00524 1.86515 D1 3.14130 0.00001 0.00000 -0.00043 -0.00042 3.14088 D2 -0.02239 0.00008 0.00006 0.00305 0.00310 -0.01929 D3 0.00311 0.00010 0.00001 0.00243 0.00245 0.00556 D4 3.12260 0.00017 0.00007 0.00591 0.00597 3.12858 D5 0.11764 0.00006 0.00001 -0.01387 -0.01386 0.10378 D6 2.17044 -0.00035 0.00028 -0.02043 -0.02015 2.15028 D7 -2.01260 -0.00010 0.00021 -0.01747 -0.01726 -2.02986 D8 -3.04528 0.00011 0.00007 -0.01062 -0.01054 -3.05582 D9 -0.99248 -0.00030 0.00034 -0.01718 -0.01684 -1.00932 D10 1.10767 -0.00004 0.00027 -0.01422 -0.01395 1.09372 D11 -3.14131 -0.00001 0.00000 0.00044 0.00043 -3.14088 D12 -0.00311 -0.00010 -0.00001 -0.00244 -0.00245 -0.00556 D13 0.02239 -0.00008 -0.00006 -0.00305 -0.00310 0.01929 D14 -3.12259 -0.00018 -0.00007 -0.00592 -0.00598 -3.12858 D15 -1.10768 0.00004 -0.00027 0.01422 0.01395 -1.09373 D16 0.99247 0.00030 -0.00034 0.01718 0.01684 1.00931 D17 3.04527 -0.00011 -0.00007 0.01062 0.01054 3.05582 D18 2.01259 0.00010 -0.00021 0.01747 0.01727 2.02985 D19 -2.17045 0.00035 -0.00028 0.02044 0.02016 -2.15029 D20 -0.11765 -0.00006 -0.00001 0.01387 0.01386 -0.10379 D21 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D22 1.02248 -0.00005 0.00011 -0.00154 -0.00143 1.02105 D23 -1.00952 0.00022 -0.00013 0.00404 0.00391 -1.00560 D24 1.00954 -0.00022 0.00013 -0.00406 -0.00393 1.00560 D25 -1.10958 -0.00027 0.00024 -0.00559 -0.00535 -1.11494 D26 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D27 -1.02246 0.00005 -0.00011 0.00152 0.00141 -1.02105 D28 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D29 1.10960 0.00027 -0.00024 0.00557 0.00533 1.11493 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025178 0.001800 NO RMS Displacement 0.008773 0.001200 NO Predicted change in Energy=-5.070045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987700 -0.223947 0.142773 2 1 0 -3.013614 -1.312444 0.139217 3 1 0 -3.914916 0.281304 0.401724 4 6 0 -1.878192 0.450513 -0.161568 5 1 0 -1.899104 1.542182 -0.145559 6 6 0 1.878194 -0.450514 0.161576 7 1 0 1.899107 -1.542183 0.145575 8 6 0 2.987701 0.223945 -0.142771 9 1 0 3.013615 1.312442 -0.139221 10 1 0 3.914917 -0.281308 -0.401721 11 6 0 -0.553882 -0.171250 -0.514382 12 1 0 -0.662777 -1.261191 -0.587858 13 1 0 -0.225484 0.183698 -1.501525 14 6 0 0.553884 0.171251 0.514390 15 1 0 0.225487 -0.183697 1.501533 16 1 0 0.662779 1.261191 0.587865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849673 0.000000 4 C 1.333615 2.118413 2.119947 0.000000 5 H 2.094610 3.077681 2.439843 1.091987 0.000000 6 C 4.871203 4.967213 5.844087 3.876430 4.281723 7 H 5.061486 4.918093 6.098654 4.281724 4.901477 8 C 5.998964 6.201273 6.924297 4.871202 5.061484 9 H 6.201274 6.579897 7.025696 4.967212 4.918092 10 H 6.924297 7.025695 7.891029 5.844086 6.098653 11 C 2.521528 2.789229 3.512920 1.504947 2.209413 12 H 2.648578 2.461239 3.732958 2.142169 3.095648 13 H 3.240328 3.564286 4.152564 2.144322 2.546591 14 C 3.582890 3.881900 4.471574 2.539666 2.886544 15 H 3.488899 3.690765 4.309146 2.755647 3.194598 16 H 3.966074 4.510072 4.685096 2.770449 2.679574 6 7 8 9 10 6 C 0.000000 7 H 1.091987 0.000000 8 C 1.333615 2.094610 0.000000 9 H 2.118413 3.077681 1.088811 0.000000 10 H 2.119947 2.439842 1.087227 1.849673 0.000000 11 C 2.539665 2.886547 3.582887 3.881896 4.471573 12 H 2.770448 2.679576 3.966071 4.510068 4.685093 13 H 2.755648 3.194603 3.488896 3.690759 4.309144 14 C 1.504947 2.209413 2.521528 2.789229 3.512920 15 H 2.144322 2.546589 3.240330 3.564290 4.152565 16 H 2.142170 3.095648 2.648579 2.461241 3.732959 11 12 13 14 15 11 C 0.000000 12 H 1.097829 0.000000 13 H 1.099220 1.764572 0.000000 14 C 1.550104 2.178785 2.161361 0.000000 15 H 2.161361 2.513078 3.058874 1.099220 0.000000 16 H 2.178785 3.082505 2.513077 1.097829 1.764572 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 -2.988236 -0.213363 0.147699 2 1 0 -3.016673 -1.301541 0.171564 3 1 0 -3.914320 0.300397 0.393631 4 6 0 -1.877116 0.450646 -0.173291 5 1 0 -1.895499 1.542417 -0.184797 6 6 0 1.877117 -0.450645 0.173293 7 1 0 1.895500 -1.542417 0.184806 8 6 0 2.988235 0.213361 -0.147704 9 1 0 3.016673 1.301539 -0.171574 10 1 0 3.914319 -0.300400 -0.393634 11 6 0 -0.554193 -0.182874 -0.510031 12 1 0 -0.665604 -1.274065 -0.556046 13 1 0 -0.224811 0.146329 -1.505730 14 6 0 0.554194 0.182875 0.510033 15 1 0 0.224811 -0.146326 1.505732 16 1 0 0.665605 1.274066 0.556047 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0025672 1.3411368 1.3222782 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5719126792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681276 A.U. after 10 cycles Convg = 0.5114D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274375 0.000059071 -0.000122009 2 1 0.000070569 0.000189794 0.000047516 3 1 0.000231580 -0.000050065 -0.000102245 4 6 0.000280731 -0.000294413 -0.000191631 5 1 -0.000115291 -0.000135413 0.000180010 6 6 -0.000280729 0.000294365 0.000191781 7 1 0.000115259 0.000135423 -0.000180097 8 6 0.000274394 -0.000059055 0.000122143 9 1 -0.000070592 -0.000189792 -0.000047573 10 1 -0.000231591 0.000050080 0.000102191 11 6 -0.000108012 0.000548511 0.000962641 12 1 0.000016586 0.000017336 -0.000094822 13 1 -0.000046040 -0.000187764 -0.000190167 14 6 0.000108000 -0.000548516 -0.000962710 15 1 0.000046080 0.000187758 0.000190163 16 1 -0.000016571 -0.000017320 0.000094808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962710 RMS 0.000273266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000410606 RMS 0.000141379 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= -6.89D-05 DEPred=-5.07D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.6583D-01 1.7712D-01 Trust test= 1.36D+00 RLast= 5.90D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00472 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04985 0.05406 0.09168 0.09291 Eigenvalues --- 0.12813 0.12884 0.15545 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21286 0.21948 Eigenvalues --- 0.22000 0.22033 0.27146 0.31464 0.31930 Eigenvalues --- 0.35070 0.35332 0.35423 0.35484 0.36368 Eigenvalues --- 0.36431 0.36648 0.36713 0.36808 0.37331 Eigenvalues --- 0.62899 0.681701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72470617D-06. DIIS coeffs: 1.50569 -0.50569 Iteration 1 RMS(Cart)= 0.01152949 RMS(Int)= 0.00004724 Iteration 2 RMS(Cart)= 0.00006657 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52017 -0.00016 -0.00120 0.00085 -0.00035 2.51982 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00012 2.06343 R5 2.84394 -0.00030 -0.00293 0.00054 -0.00239 2.84155 R6 2.06356 -0.00013 0.00030 -0.00043 -0.00012 2.06343 R7 2.52017 -0.00016 -0.00120 0.00085 -0.00035 2.51982 R8 2.84394 -0.00030 -0.00293 0.00054 -0.00239 2.84155 R9 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R12 2.07722 0.00010 0.00106 -0.00004 0.00101 2.07824 R13 2.92927 -0.00041 -0.00278 -0.00035 -0.00313 2.92614 R14 2.07722 0.00010 0.00106 -0.00004 0.00101 2.07824 R15 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 A1 2.03204 0.00008 0.00135 -0.00015 0.00120 2.03324 A2 2.12310 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A5 2.18542 0.00015 0.00007 0.00106 0.00113 2.18655 A6 2.01896 0.00009 0.00237 -0.00058 0.00179 2.02076 A7 2.07866 -0.00024 -0.00241 -0.00048 -0.00289 2.07577 A8 2.01896 0.00009 0.00237 -0.00058 0.00179 2.02076 A9 2.18542 0.00015 0.00007 0.00106 0.00113 2.18655 A10 2.12310 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A11 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A12 2.03204 0.00008 0.00135 -0.00015 0.00120 2.03324 A13 1.91621 -0.00012 0.00064 -0.00111 -0.00048 1.91573 A14 1.91773 -0.00010 -0.00057 -0.00009 -0.00067 1.91707 A15 1.96274 0.00034 0.00155 0.00220 0.00374 1.96648 A16 1.86515 -0.00006 -0.00265 -0.00139 -0.00404 1.86111 A17 1.91205 -0.00003 0.00016 0.00042 0.00058 1.91263 A18 1.88721 -0.00004 0.00065 -0.00019 0.00046 1.88767 A19 1.96274 0.00034 0.00155 0.00220 0.00374 1.96648 A20 1.91773 -0.00010 -0.00057 -0.00009 -0.00067 1.91707 A21 1.91621 -0.00012 0.00064 -0.00111 -0.00048 1.91573 A22 1.88721 -0.00004 0.00065 -0.00019 0.00046 1.88767 A23 1.91205 -0.00003 0.00016 0.00042 0.00058 1.91263 A24 1.86515 -0.00006 -0.00265 -0.00139 -0.00404 1.86111 D1 3.14088 0.00005 -0.00021 0.00206 0.00185 -3.14045 D2 -0.01929 0.00006 0.00157 0.00223 0.00379 -0.01550 D3 0.00556 0.00002 0.00124 -0.00032 0.00092 0.00649 D4 3.12858 0.00004 0.00302 -0.00015 0.00286 3.13144 D5 0.10378 0.00002 -0.00701 -0.01165 -0.01866 0.08512 D6 2.15028 -0.00019 -0.01019 -0.01406 -0.02425 2.12604 D7 -2.02986 -0.00009 -0.00873 -0.01290 -0.02163 -2.05149 D8 -3.05582 0.00004 -0.00533 -0.01149 -0.01682 -3.07265 D9 -1.00932 -0.00018 -0.00852 -0.01390 -0.02241 -1.03173 D10 1.09372 -0.00007 -0.00705 -0.01274 -0.01979 1.07393 D11 -3.14088 -0.00005 0.00022 -0.00207 -0.00186 3.14045 D12 -0.00556 -0.00002 -0.00124 0.00032 -0.00093 -0.00649 D13 0.01929 -0.00006 -0.00157 -0.00223 -0.00379 0.01550 D14 -3.12858 -0.00004 -0.00303 0.00016 -0.00286 -3.13144 D15 -1.09373 0.00007 0.00705 0.01275 0.01980 -1.07393 D16 1.00931 0.00018 0.00852 0.01390 0.02241 1.03173 D17 3.05582 -0.00004 0.00533 0.01150 0.01683 3.07264 D18 2.02985 0.00009 0.00873 0.01290 0.02164 2.05149 D19 -2.15029 0.00019 0.01019 0.01405 0.02425 -2.12604 D20 -0.10379 -0.00002 0.00701 0.01165 0.01866 -0.08512 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.02105 -0.00006 -0.00072 -0.00115 -0.00187 1.01918 D23 -1.00560 0.00006 0.00198 0.00038 0.00236 -1.00324 D24 1.00560 -0.00006 -0.00199 -0.00037 -0.00236 1.00324 D25 -1.11494 -0.00011 -0.00271 -0.00153 -0.00424 -1.11917 D26 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D27 -1.02105 0.00006 0.00071 0.00116 0.00187 -1.01918 D28 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D29 1.11493 0.00011 0.00270 0.00154 0.00424 1.11917 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031562 0.001800 NO RMS Displacement 0.011522 0.001200 NO Predicted change in Energy=-1.674974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993557 -0.224524 0.138344 2 1 0 -3.023129 -1.312600 0.127125 3 1 0 -3.919420 0.283052 0.395756 4 6 0 -1.879806 0.447586 -0.154684 5 1 0 -1.899213 1.539029 -0.128862 6 6 0 1.879808 -0.447587 0.154692 7 1 0 1.899215 -1.539030 0.128873 8 6 0 2.993558 0.224522 -0.138340 9 1 0 3.023129 1.312599 -0.127125 10 1 0 3.919421 -0.283053 -0.395753 11 6 0 -0.557395 -0.174821 -0.508101 12 1 0 -0.666236 -1.265482 -0.574325 13 1 0 -0.236022 0.170379 -1.501590 14 6 0 0.557398 0.174820 0.508108 15 1 0 0.236024 -0.170379 1.501598 16 1 0 0.666239 1.265481 0.574332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088536 0.000000 3 H 1.086792 1.849758 0.000000 4 C 1.333430 2.117748 2.118981 0.000000 5 H 2.092631 3.075793 2.435968 1.091921 0.000000 6 C 4.878495 4.978735 5.850043 3.877080 4.278790 7 H 5.066284 4.927549 6.103092 4.278791 4.895808 8 C 6.010302 6.215604 6.933826 4.878494 5.066283 9 H 6.215603 6.596480 7.037923 4.978733 4.927547 10 H 6.933826 7.037924 7.899013 5.850042 6.103091 11 C 2.520961 2.788887 3.511384 1.503683 2.209429 12 H 2.647246 2.459511 3.731249 2.140900 3.095796 13 H 3.232542 3.552450 4.144881 2.143134 2.554171 14 C 3.592420 3.895862 4.479535 2.540405 2.881273 15 H 3.505936 3.716978 4.323911 2.757152 3.184292 16 H 3.975463 4.523045 4.693115 2.771780 2.674108 6 7 8 9 10 6 C 0.000000 7 H 1.091921 0.000000 8 C 1.333430 2.092631 0.000000 9 H 2.117748 3.075793 1.088536 0.000000 10 H 2.118981 2.435969 1.086792 1.849758 0.000000 11 C 2.540405 2.881274 3.592418 3.895859 4.479534 12 H 2.771780 2.674109 3.975461 4.523042 4.693113 13 H 2.757153 3.184294 3.505933 3.716973 4.323909 14 C 1.503683 2.209429 2.520960 2.788887 3.511384 15 H 2.143134 2.554170 3.232543 3.552452 4.144882 16 H 2.140900 3.095795 2.647245 2.459510 3.731249 11 12 13 14 15 11 C 0.000000 12 H 1.098077 0.000000 13 H 1.099757 1.762555 0.000000 14 C 1.548449 2.177938 2.160653 0.000000 15 H 2.160653 2.514514 3.059098 1.099757 0.000000 16 H 2.177938 3.082318 2.514513 1.098077 1.762555 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 2.994240 0.207765 0.149315 2 1 0 3.027232 1.294898 0.193630 3 1 0 3.918489 -0.315191 0.380399 4 6 0 1.878400 -0.445014 -0.177514 5 1 0 1.894375 -1.536408 -0.207422 6 6 0 -1.878401 0.445014 0.177516 7 1 0 -1.894376 1.536408 0.207426 8 6 0 -2.994239 -0.207765 -0.149318 9 1 0 -3.027231 -1.294897 -0.193636 10 1 0 -3.918488 0.315191 -0.380402 11 6 0 0.557973 0.198768 -0.498577 12 1 0 0.670246 1.291040 -0.509073 13 1 0 0.235576 -0.094276 -1.508355 14 6 0 -0.557974 -0.198768 0.498579 15 1 0 -0.235576 0.094274 1.508356 16 1 0 -0.670247 -1.291041 0.509073 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1685100 1.3376264 1.3179346 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520506432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703499 A.U. after 14 cycles Convg = 0.2288D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036636 -0.000158868 -0.000070208 2 1 -0.000049510 0.000000938 0.000030905 3 1 -0.000039364 0.000000540 -0.000023085 4 6 -0.000196905 0.000255668 0.000144372 5 1 0.000116332 -0.000031161 0.000013335 6 6 0.000196882 -0.000255649 -0.000144516 7 1 -0.000116308 0.000031151 -0.000013292 8 6 0.000036646 0.000158858 0.000070210 9 1 0.000049517 -0.000000945 -0.000030883 10 1 0.000039369 -0.000000546 0.000023096 11 6 0.000338642 -0.000226271 -0.000261113 12 1 -0.000024194 0.000067233 0.000083074 13 1 -0.000066411 -0.000007426 0.000051271 14 6 -0.000338642 0.000226280 0.000261172 15 1 0.000066409 0.000007431 -0.000051272 16 1 0.000024174 -0.000067235 -0.000083067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338642 RMS 0.000133829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237712 RMS 0.000066048 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= -2.22D-05 DEPred=-1.67D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.34D-02 DXNew= 5.6583D-01 2.2025D-01 Trust test= 1.33D+00 RLast= 7.34D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00319 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09184 0.09334 Eigenvalues --- 0.12841 0.12913 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21811 0.21943 Eigenvalues --- 0.22000 0.22043 0.27176 0.31464 0.33743 Eigenvalues --- 0.35304 0.35332 0.35423 0.35873 0.36368 Eigenvalues --- 0.36538 0.36648 0.36763 0.36808 0.37488 Eigenvalues --- 0.62899 0.696941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.48286575D-07. DIIS coeffs: 1.36924 -0.49308 0.12384 Iteration 1 RMS(Cart)= 0.00633416 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00016 -0.00003 0.00014 2.51995 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R7 2.51982 0.00017 0.00016 -0.00003 0.00014 2.51995 R8 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R9 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R12 2.07824 -0.00007 0.00012 -0.00004 0.00007 2.07831 R13 2.92614 0.00000 -0.00047 -0.00037 -0.00084 2.92530 R14 2.07824 -0.00007 0.00012 -0.00004 0.00007 2.07831 R15 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 A1 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07596 A5 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A6 2.02076 -0.00011 0.00008 -0.00036 -0.00027 2.02048 A7 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07596 A8 2.02076 -0.00011 0.00008 -0.00036 -0.00027 2.02048 A9 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A10 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A11 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A12 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A13 1.91573 -0.00001 -0.00033 0.00007 -0.00027 1.91546 A14 1.91707 -0.00001 -0.00011 -0.00044 -0.00055 1.91652 A15 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A16 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86093 A17 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A18 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A19 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A20 1.91707 -0.00001 -0.00011 -0.00044 -0.00055 1.91652 A21 1.91573 -0.00001 -0.00033 0.00007 -0.00027 1.91546 A22 1.88767 0.00003 0.00001 0.00042 0.00043 1.88811 A23 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A24 1.86111 0.00002 -0.00084 0.00066 -0.00018 1.86093 D1 -3.14045 0.00000 0.00074 -0.00091 -0.00017 -3.14062 D2 -0.01550 0.00003 0.00102 0.00117 0.00218 -0.01332 D3 0.00649 0.00001 0.00004 0.00034 0.00038 0.00686 D4 3.13144 0.00003 0.00032 0.00241 0.00273 3.13417 D5 0.08512 -0.00006 -0.00517 -0.00686 -0.01204 0.07308 D6 2.12604 -0.00004 -0.00646 -0.00628 -0.01273 2.11331 D7 -2.05149 -0.00005 -0.00585 -0.00657 -0.01241 -2.06391 D8 -3.07265 -0.00003 -0.00491 -0.00484 -0.00975 -3.08239 D9 -1.03173 -0.00002 -0.00619 -0.00425 -0.01044 -1.04217 D10 1.07393 -0.00003 -0.00558 -0.00454 -0.01012 1.06380 D11 3.14045 0.00000 -0.00074 0.00091 0.00017 3.14062 D12 -0.00649 -0.00001 -0.00004 -0.00034 -0.00038 -0.00686 D13 0.01550 -0.00003 -0.00102 -0.00117 -0.00218 0.01332 D14 -3.13144 -0.00003 -0.00031 -0.00242 -0.00274 -3.13417 D15 -1.07393 0.00003 0.00558 0.00454 0.01012 -1.06380 D16 1.03173 0.00002 0.00619 0.00425 0.01044 1.04217 D17 3.07264 0.00003 0.00491 0.00484 0.00975 3.08239 D18 2.05149 0.00005 0.00585 0.00657 0.01242 2.06391 D19 -2.12604 0.00004 0.00646 0.00628 0.01274 -2.11331 D20 -0.08512 0.00006 0.00517 0.00687 0.01204 -0.07308 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.01918 0.00003 -0.00051 0.00076 0.00025 1.01942 D23 -1.00324 -0.00003 0.00039 -0.00034 0.00005 -1.00319 D24 1.00324 0.00003 -0.00039 0.00034 -0.00005 1.00319 D25 -1.11917 0.00005 -0.00090 0.00110 0.00020 -1.11897 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.01918 -0.00003 0.00052 -0.00076 -0.00025 -1.01943 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.11917 -0.00005 0.00090 -0.00110 -0.00020 1.11897 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016719 0.001800 NO RMS Displacement 0.006332 0.001200 NO Predicted change in Energy=-2.602530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996641 -0.225011 0.136277 2 1 0 -3.028782 -1.312931 0.120233 3 1 0 -3.922195 0.283645 0.392622 4 6 0 -1.880575 0.446133 -0.150419 5 1 0 -1.897663 1.537478 -0.120017 6 6 0 1.880577 -0.446134 0.150426 7 1 0 1.897666 -1.537480 0.120026 8 6 0 2.996642 0.225009 -0.136272 9 1 0 3.028783 1.312929 -0.120229 10 1 0 3.922197 -0.283647 -0.392615 11 6 0 -0.558898 -0.177293 -0.505248 12 1 0 -0.667768 -1.268232 -0.566395 13 1 0 -0.241552 0.163566 -1.501571 14 6 0 0.558900 0.177292 0.505254 15 1 0 0.241553 -0.163566 1.501577 16 1 0 0.667770 1.268232 0.566400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086782 1.849713 0.000000 4 C 1.333503 2.118002 2.118846 0.000000 5 H 2.092798 3.076033 2.435904 1.091903 0.000000 6 C 4.882248 4.985384 5.853495 3.877231 4.275858 7 H 5.067255 4.931562 6.104227 4.275858 4.890553 8 C 6.016331 6.223888 6.939271 4.882248 5.067254 9 H 6.223888 6.606591 7.045463 4.985384 4.931561 10 H 6.939271 7.045463 7.903981 5.853496 6.104227 11 C 2.521194 2.789485 3.511468 1.503793 2.209329 12 H 2.646830 2.459236 3.730863 2.140791 3.095789 13 H 3.228630 3.546680 4.141198 2.142861 2.557153 14 C 3.597201 3.903903 4.483772 2.540319 2.876764 15 H 3.514786 3.731520 4.332041 2.757581 3.177950 16 H 3.980287 4.530558 4.697594 2.771956 2.669290 6 7 8 9 10 6 C 0.000000 7 H 1.091903 0.000000 8 C 1.333503 2.092798 0.000000 9 H 2.118002 3.076033 1.088513 0.000000 10 H 2.118846 2.435904 1.086782 1.849713 0.000000 11 C 2.540319 2.876765 3.597201 3.903902 4.483772 12 H 2.771956 2.669291 3.980286 4.530557 4.697594 13 H 2.757582 3.177952 3.514786 3.731518 4.332042 14 C 1.503793 2.209329 2.521194 2.789485 3.511468 15 H 2.142861 2.557153 3.228630 3.546680 4.141198 16 H 2.140791 3.095789 2.646829 2.459236 3.730862 11 12 13 14 15 11 C 0.000000 12 H 1.098063 0.000000 13 H 1.099796 1.762458 0.000000 14 C 1.548003 2.177770 2.160614 0.000000 15 H 2.160614 2.514689 3.059297 1.099796 0.000000 16 H 2.177770 3.082294 2.514688 1.098063 1.762458 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 2.997438 0.204718 0.150058 2 1 0 3.033571 1.291265 0.204562 3 1 0 3.921103 -0.322873 0.372735 4 6 0 1.878937 -0.442335 -0.179347 5 1 0 1.892019 -1.533411 -0.219751 6 6 0 -1.878937 0.442335 0.179347 7 1 0 -1.892019 1.533411 0.219754 8 6 0 -2.997438 -0.204718 -0.150059 9 1 0 -3.033571 -1.291265 -0.204563 10 1 0 -3.921103 0.322873 -0.372734 11 6 0 0.559579 0.207619 -0.492792 12 1 0 0.672455 1.299822 -0.483115 13 1 0 0.241051 -0.066775 -1.509059 14 6 0 -0.559579 -0.207620 0.492792 15 1 0 -0.241051 0.066774 1.509060 16 1 0 -0.672455 -1.299823 0.483114 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452731 1.3358301 1.3156355 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5179168749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. SCF Done: E(RB3LYP) = -234.611708777 A.U. after 8 cycles Convg = 0.6971D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029772 -0.000051734 -0.000068432 2 1 -0.000025474 -0.000005643 0.000022359 3 1 -0.000044561 -0.000006575 0.000022095 4 6 -0.000237541 0.000137984 0.000049862 5 1 0.000085497 -0.000017191 0.000003548 6 6 0.000237561 -0.000137967 -0.000049773 7 1 -0.000085507 0.000017189 -0.000003593 8 6 -0.000029757 0.000051728 0.000068546 9 1 0.000025465 0.000005643 -0.000022406 10 1 0.000044541 0.000006568 -0.000022146 11 6 0.000191904 -0.000194494 -0.000235197 12 1 -0.000015823 0.000051564 0.000061395 13 1 -0.000033830 0.000013102 0.000057336 14 6 -0.000191931 0.000194508 0.000235146 15 1 0.000033868 -0.000013122 -0.000057348 16 1 0.000015816 -0.000051558 -0.000061393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237561 RMS 0.000099744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205861 RMS 0.000048751 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= -5.28D-06 DEPred=-2.60D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6583D-01 1.1863D-01 Trust test= 2.03D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01751 Eigenvalues --- 0.03144 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04029 0.05348 0.05392 0.09188 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16210 0.21787 0.21943 Eigenvalues --- 0.22000 0.22072 0.27516 0.31464 0.32647 Eigenvalues --- 0.35129 0.35332 0.35423 0.35459 0.36368 Eigenvalues --- 0.36417 0.36648 0.36707 0.36808 0.37819 Eigenvalues --- 0.62899 0.685721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.58719557D-07. DIIS coeffs: 1.50158 -0.45172 -0.16478 0.11492 Iteration 1 RMS(Cart)= 0.00316014 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00012 2.05384 R3 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R5 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R6 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R7 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R8 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R9 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R10 2.05372 0.00004 0.00004 0.00008 0.00012 2.05384 R11 2.07504 -0.00005 -0.00019 0.00001 -0.00018 2.07486 R12 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R13 2.92530 0.00010 0.00005 0.00009 0.00015 2.92545 R14 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R15 2.07504 -0.00005 -0.00019 0.00001 -0.00018 2.07486 A1 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12701 A4 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00010 -0.00011 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00063 2.01985 A7 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A8 2.02048 -0.00008 -0.00059 -0.00005 -0.00063 2.01985 A9 2.18666 0.00000 0.00010 -0.00011 -0.00001 2.18665 A10 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A11 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12701 A12 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A13 1.91546 -0.00001 -0.00030 0.00008 -0.00023 1.91523 A14 1.91652 -0.00001 -0.00018 -0.00025 -0.00043 1.91609 A15 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A16 1.86093 0.00003 0.00031 0.00025 0.00056 1.86149 A17 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A18 1.88811 0.00000 0.00009 0.00009 0.00018 1.88828 A19 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A20 1.91652 -0.00001 -0.00018 -0.00025 -0.00043 1.91609 A21 1.91546 -0.00001 -0.00030 0.00008 -0.00023 1.91523 A22 1.88811 0.00000 0.00009 0.00009 0.00018 1.88828 A23 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A24 1.86093 0.00003 0.00031 0.00025 0.00056 1.86149 D1 -3.14062 0.00002 0.00006 0.00079 0.00085 -3.13977 D2 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01254 D3 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D4 3.13417 -0.00002 0.00083 -0.00101 -0.00018 3.13399 D5 0.07308 -0.00002 -0.00538 -0.00060 -0.00597 0.06711 D6 2.11331 0.00000 -0.00528 -0.00039 -0.00567 2.10764 D7 -2.06391 -0.00001 -0.00532 -0.00053 -0.00585 -2.06976 D8 -3.08239 -0.00003 -0.00452 -0.00152 -0.00603 -3.08843 D9 -1.04217 -0.00001 -0.00442 -0.00131 -0.00573 -1.04790 D10 1.06380 -0.00002 -0.00446 -0.00145 -0.00591 1.05789 D11 3.14062 -0.00002 -0.00006 -0.00080 -0.00085 3.13977 D12 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D13 0.01332 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D14 -3.13417 0.00002 -0.00083 0.00101 0.00019 -3.13399 D15 -1.06380 0.00002 0.00446 0.00145 0.00592 -1.05789 D16 1.04217 0.00001 0.00442 0.00131 0.00573 1.04790 D17 3.08239 0.00003 0.00452 0.00152 0.00603 3.08843 D18 2.06391 0.00001 0.00532 0.00053 0.00585 2.06976 D19 -2.11331 0.00000 0.00528 0.00039 0.00567 -2.10764 D20 -0.07308 0.00002 0.00538 0.00059 0.00597 -0.06711 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.01942 0.00002 0.00019 0.00033 0.00052 1.01995 D23 -1.00319 -0.00002 -0.00031 0.00000 -0.00031 -1.00351 D24 1.00319 0.00002 0.00031 0.00000 0.00031 1.00351 D25 -1.11897 0.00004 0.00050 0.00033 0.00084 -1.11814 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.01943 -0.00002 -0.00019 -0.00033 -0.00052 -1.01995 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.11897 -0.00004 -0.00050 -0.00033 -0.00084 1.11814 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008342 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-8.007416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998332 -0.225229 0.134912 2 1 0 -3.031740 -1.313070 0.116637 3 1 0 -3.923606 0.283757 0.391886 4 6 0 -1.881201 0.445426 -0.148836 5 1 0 -1.896381 1.536683 -0.115605 6 6 0 1.881203 -0.445427 0.148843 7 1 0 1.896383 -1.536684 0.115612 8 6 0 2.998334 0.225227 -0.134906 9 1 0 3.031742 1.313068 -0.116632 10 1 0 3.923608 -0.283759 -0.391880 11 6 0 -0.559516 -0.178727 -0.504116 12 1 0 -0.668420 -1.269731 -0.562275 13 1 0 -0.243988 0.160162 -1.501591 14 6 0 0.559518 0.178726 0.504122 15 1 0 0.243990 -0.160162 1.501597 16 1 0 0.668423 1.269730 0.562281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118142 2.118947 0.000000 5 H 2.093177 3.076373 2.436598 1.091868 0.000000 6 C 4.884521 4.989073 5.855475 3.877875 4.274206 7 H 5.067398 4.933194 6.104310 4.274206 4.887137 8 C 6.019611 6.228277 6.942204 4.884521 5.067398 9 H 6.228277 6.611871 7.049464 4.989073 4.933194 10 H 6.942203 7.049464 7.906651 5.855475 6.104310 11 C 2.521575 2.789975 3.511952 1.504208 2.209248 12 H 2.646799 2.459285 3.730949 2.140919 3.095700 13 H 3.226930 3.544099 4.140062 2.142845 2.558549 14 C 3.599694 3.908035 4.485759 2.540590 2.873943 15 H 3.519193 3.738679 4.335595 2.758098 3.174243 16 H 3.982793 4.534386 4.699777 2.772318 2.666273 6 7 8 9 10 6 C 0.000000 7 H 1.091868 0.000000 8 C 1.333519 2.093177 0.000000 9 H 2.118142 3.076373 1.088507 0.000000 10 H 2.118947 2.436598 1.086846 1.849606 0.000000 11 C 2.540590 2.873943 3.599694 3.908035 4.485759 12 H 2.772317 2.666272 3.982792 4.534386 4.699776 13 H 2.758099 3.174243 3.519193 3.738678 4.335594 14 C 1.504208 2.209249 2.521575 2.789975 3.511952 15 H 2.142845 2.558548 3.226930 3.544099 4.140063 16 H 2.140919 3.095700 2.646799 2.459285 3.730949 11 12 13 14 15 11 C 0.000000 12 H 1.097967 0.000000 13 H 1.099709 1.762683 0.000000 14 C 1.548081 2.177858 2.160753 0.000000 15 H 2.160753 2.514598 3.059391 1.099709 0.000000 16 H 2.177858 3.082310 2.514598 1.097967 1.762683 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 2.999176 0.203168 0.150325 2 1 0 3.036875 1.289387 0.209962 3 1 0 3.922394 -0.326551 0.370094 4 6 0 1.879456 -0.441045 -0.180568 5 1 0 1.890329 -1.531932 -0.225537 6 6 0 -1.879456 0.441045 0.180568 7 1 0 -1.890329 1.531932 0.225538 8 6 0 -2.999176 -0.203168 -0.150325 9 1 0 -3.036875 -1.289386 -0.209963 10 1 0 -3.922394 0.326552 -0.370095 11 6 0 0.560299 0.212146 -0.490099 12 1 0 0.673513 1.304076 -0.470026 13 1 0 0.243600 -0.053226 -1.509236 14 6 0 -0.560300 -0.212146 0.490099 15 1 0 -0.243600 0.053226 1.509236 16 1 0 -0.673513 -1.304076 0.470026 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773470 1.3347693 1.3143450 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860106869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752259. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4454D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014850 0.000013646 0.000005817 2 1 -0.000002432 -0.000005761 -0.000005368 3 1 -0.000009871 -0.000007604 -0.000010073 4 6 -0.000022745 -0.000006458 0.000028037 5 1 0.000008842 0.000001401 -0.000017391 6 6 0.000022739 0.000006472 -0.000028082 7 1 -0.000008840 -0.000001403 0.000017407 8 6 -0.000014854 -0.000013645 -0.000005848 9 1 0.000002436 0.000005760 0.000005382 10 1 0.000009877 0.000007602 0.000010091 11 6 0.000015152 -0.000016649 -0.000037349 12 1 -0.000000772 0.000004029 0.000009224 13 1 0.000008797 -0.000003758 0.000002281 14 6 -0.000015144 0.000016638 0.000037372 15 1 -0.000008806 0.000003762 -0.000002276 16 1 0.000000772 -0.000004031 -0.000009223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037372 RMS 0.000013838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015520 RMS 0.000006721 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= -1.57D-06 DEPred=-8.01D-07 R= 1.96D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6583D-01 6.1629D-02 Trust test= 1.96D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01766 Eigenvalues --- 0.03144 0.03198 0.03198 0.03342 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09212 0.09337 Eigenvalues --- 0.12842 0.12936 0.14608 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21610 0.21944 Eigenvalues --- 0.22000 0.22051 0.27240 0.30178 0.31464 Eigenvalues --- 0.35065 0.35332 0.35423 0.35423 0.36368 Eigenvalues --- 0.36422 0.36648 0.36708 0.36808 0.37873 Eigenvalues --- 0.62899 0.680831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90522 0.19607 -0.13640 0.03079 0.00432 Iteration 1 RMS(Cart)= 0.00009074 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R6 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R7 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R8 2.84254 0.00001 0.00006 0.00002 0.00007 2.84261 R9 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R12 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R13 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R14 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R15 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A3 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A8 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A9 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A10 2.12322 0.00000 0.00004 -0.00007 -0.00003 2.12319 A11 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12710 A12 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A13 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A14 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A15 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A16 1.86149 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A18 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A19 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A20 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A21 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A22 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A23 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A24 1.86149 0.00000 0.00009 0.00000 0.00009 1.86158 D1 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D2 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D3 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D4 3.13399 0.00001 0.00017 0.00004 0.00021 3.13420 D5 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D6 2.10764 0.00000 0.00019 -0.00006 0.00012 2.10776 D7 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D8 -3.08843 0.00000 0.00022 -0.00004 0.00018 -3.08824 D9 -1.04790 0.00001 0.00034 -0.00002 0.00033 -1.04757 D10 1.05789 0.00000 0.00029 0.00001 0.00030 1.05818 D11 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D12 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D13 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D14 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D15 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05819 D16 1.04790 -0.00001 -0.00035 0.00002 -0.00033 1.04757 D17 3.08843 0.00000 -0.00022 0.00004 -0.00018 3.08824 D18 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D19 -2.10764 0.00000 -0.00019 0.00006 -0.00012 -2.10776 D20 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D23 -1.00351 -0.00001 -0.00007 -0.00005 -0.00012 -1.00362 D24 1.00351 0.00001 0.00007 0.00005 0.00012 1.00362 D25 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.709980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,11) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5042 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(11,12) 1.098 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5481 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R15 R(14,16) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8689 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9808 -DE/DX = 0.0 ! ! A5 A(1,4,11) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,11) 115.7287 -DE/DX = 0.0 ! ! A7 A(7,6,8) 118.9808 -DE/DX = 0.0 ! ! A8 A(7,6,14) 115.7287 -DE/DX = 0.0 ! ! A9 A(8,6,14) 125.2858 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.6516 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8689 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.4789 -DE/DX = 0.0 ! ! A13 A(4,11,12) 109.7347 -DE/DX = 0.0 ! ! A14 A(4,11,13) 109.7836 -DE/DX = 0.0 ! ! A15 A(4,11,14) 112.6751 -DE/DX = 0.0 ! ! A16 A(12,11,13) 106.6558 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.611 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.1907 -DE/DX = 0.0 ! ! A19 A(6,14,11) 112.6751 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.7836 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.7348 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.1907 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.611 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6558 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8958 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -0.7186 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.387 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) 179.5642 -DE/DX = 0.0 ! ! D5 D(1,4,11,12) 3.8452 -DE/DX = 0.0 ! ! D6 D(1,4,11,13) 120.7586 -DE/DX = 0.0 ! ! D7 D(1,4,11,14) -118.5885 -DE/DX = 0.0 ! ! D8 D(5,4,11,12) -176.9538 -DE/DX = 0.0 ! ! D9 D(5,4,11,13) -60.0404 -DE/DX = 0.0 ! ! D10 D(5,4,11,14) 60.6125 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.8958 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.387 -DE/DX = 0.0 ! ! D13 D(14,6,8,9) 0.7186 -DE/DX = 0.0 ! ! D14 D(14,6,8,10) -179.5642 -DE/DX = 0.0 ! ! D15 D(7,6,14,11) -60.6125 -DE/DX = 0.0 ! ! D16 D(7,6,14,15) 60.0403 -DE/DX = 0.0 ! ! D17 D(7,6,14,16) 176.9537 -DE/DX = 0.0 ! ! D18 D(8,6,14,11) 118.5885 -DE/DX = 0.0 ! ! D19 D(8,6,14,15) -120.7587 -DE/DX = 0.0 ! ! D20 D(8,6,14,16) -3.8453 -DE/DX = 0.0 ! ! D21 D(4,11,14,6) -180.0 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 58.4388 -DE/DX = 0.0 ! ! D23 D(4,11,14,16) -57.4967 -DE/DX = 0.0 ! ! D24 D(12,11,14,6) 57.4967 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -64.0645 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -180.0 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) -58.4388 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -180.0 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 64.0645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998332 -0.225229 0.134912 2 1 0 -3.031740 -1.313070 0.116637 3 1 0 -3.923606 0.283757 0.391886 4 6 0 -1.881201 0.445426 -0.148836 5 1 0 -1.896381 1.536683 -0.115605 6 6 0 1.881203 -0.445427 0.148843 7 1 0 1.896383 -1.536684 0.115612 8 6 0 2.998334 0.225227 -0.134906 9 1 0 3.031742 1.313068 -0.116632 10 1 0 3.923608 -0.283759 -0.391880 11 6 0 -0.559516 -0.178727 -0.504116 12 1 0 -0.668420 -1.269731 -0.562275 13 1 0 -0.243988 0.160162 -1.501591 14 6 0 0.559518 0.178726 0.504122 15 1 0 0.243990 -0.160162 1.501597 16 1 0 0.668423 1.269730 0.562281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118142 2.118947 0.000000 5 H 2.093177 3.076373 2.436598 1.091868 0.000000 6 C 4.884521 4.989073 5.855475 3.877875 4.274206 7 H 5.067398 4.933194 6.104310 4.274206 4.887137 8 C 6.019611 6.228277 6.942204 4.884521 5.067398 9 H 6.228277 6.611871 7.049464 4.989073 4.933194 10 H 6.942203 7.049464 7.906651 5.855475 6.104310 11 C 2.521575 2.789975 3.511952 1.504208 2.209248 12 H 2.646799 2.459285 3.730949 2.140919 3.095700 13 H 3.226930 3.544099 4.140062 2.142845 2.558549 14 C 3.599694 3.908035 4.485759 2.540590 2.873943 15 H 3.519193 3.738679 4.335595 2.758098 3.174243 16 H 3.982793 4.534386 4.699777 2.772318 2.666273 6 7 8 9 10 6 C 0.000000 7 H 1.091868 0.000000 8 C 1.333519 2.093177 0.000000 9 H 2.118142 3.076373 1.088507 0.000000 10 H 2.118947 2.436598 1.086846 1.849606 0.000000 11 C 2.540590 2.873943 3.599694 3.908035 4.485759 12 H 2.772317 2.666272 3.982792 4.534386 4.699776 13 H 2.758099 3.174243 3.519193 3.738678 4.335594 14 C 1.504208 2.209249 2.521575 2.789975 3.511952 15 H 2.142845 2.558548 3.226930 3.544099 4.140063 16 H 2.140919 3.095700 2.646799 2.459285 3.730949 11 12 13 14 15 11 C 0.000000 12 H 1.097967 0.000000 13 H 1.099709 1.762683 0.000000 14 C 1.548081 2.177858 2.160753 0.000000 15 H 2.160753 2.514598 3.059391 1.099709 0.000000 16 H 2.177858 3.082310 2.514598 1.097967 1.762683 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 2.999176 0.203168 0.150325 2 1 0 3.036875 1.289387 0.209962 3 1 0 3.922394 -0.326551 0.370094 4 6 0 1.879456 -0.441045 -0.180568 5 1 0 1.890329 -1.531932 -0.225537 6 6 0 -1.879456 0.441045 0.180568 7 1 0 -1.890329 1.531932 0.225538 8 6 0 -2.999176 -0.203168 -0.150325 9 1 0 -3.036875 -1.289386 -0.209963 10 1 0 -3.922394 0.326552 -0.370095 11 6 0 0.560299 0.212146 -0.490099 12 1 0 0.673513 1.304076 -0.470026 13 1 0 0.243600 -0.053226 -1.509236 14 6 0 -0.560300 -0.212146 0.490099 15 1 0 -0.243600 0.053226 1.509236 16 1 0 -0.673513 -1.304076 0.470026 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773470 1.3347693 1.3143450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70384 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.368717 0.365378 0.684987 -0.047489 -0.000045 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.000008 3 H 0.365378 -0.043773 0.568439 -0.024702 -0.008201 0.000002 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.003959 5 H -0.047489 0.006120 -0.008201 0.367101 0.610143 0.000030 6 C -0.000045 -0.000008 0.000002 0.003959 0.000030 4.770391 7 H 0.000000 0.000000 0.000000 0.000030 0.000006 0.367101 8 C -0.000001 0.000000 0.000000 -0.000045 0.000000 0.684987 9 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.035268 10 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.024702 11 C -0.032343 -0.012412 0.004904 0.388361 -0.056899 -0.041030 12 H -0.006775 0.007093 0.000054 -0.037947 0.005400 -0.002065 13 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.000502 14 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.388361 15 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.032391 16 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.037947 7 8 9 10 11 12 1 C 0.000000 -0.000001 0.000000 0.000000 -0.032343 -0.006775 2 H 0.000000 0.000000 0.000000 0.000000 -0.012412 0.007093 3 H 0.000000 0.000000 0.000000 0.000000 0.004904 0.000054 4 C 0.000030 -0.000045 -0.000008 0.000002 0.388361 -0.037947 5 H 0.000006 0.000000 0.000000 0.000000 -0.056899 0.005400 6 C 0.367101 0.684987 -0.035268 -0.024702 -0.041030 -0.002065 7 H 0.610143 -0.047489 0.006120 -0.008201 -0.002107 0.004042 8 C -0.047489 5.007051 0.368717 0.365378 -0.001595 0.000082 9 H 0.006120 0.368717 0.574892 -0.043773 0.000191 0.000020 10 H -0.008201 0.365378 -0.043773 0.568439 -0.000103 0.000005 11 C -0.002107 -0.001595 0.000191 -0.000103 5.054532 0.367802 12 H 0.004042 0.000082 0.000020 0.000005 0.367802 0.597703 13 H -0.000168 0.001651 0.000066 -0.000051 0.363104 -0.035495 14 C -0.056899 -0.032343 -0.012413 0.004904 0.351928 -0.038447 15 H -0.001951 0.000816 0.000154 -0.000207 -0.044004 -0.004591 16 H 0.005400 -0.006775 0.007093 0.000054 -0.038447 0.005350 13 14 15 16 1 C 0.000816 -0.001595 0.001651 0.000082 2 H 0.000154 0.000191 0.000066 0.000020 3 H -0.000207 -0.000103 -0.000051 0.000005 4 C -0.032391 -0.041030 0.000502 -0.002065 5 H -0.001951 -0.002107 -0.000168 0.004042 6 C 0.000502 0.388361 -0.032391 -0.037947 7 H -0.000168 -0.056899 -0.001951 0.005400 8 C 0.001651 -0.032343 0.000816 -0.006775 9 H 0.000066 -0.012413 0.000154 0.007093 10 H -0.000051 0.004904 -0.000207 0.000054 11 C 0.363104 0.351928 -0.044004 -0.038447 12 H -0.035495 -0.038447 -0.004591 0.005350 13 H 0.596271 -0.044004 0.006301 -0.004591 14 C -0.044004 5.054532 0.363104 0.367802 15 H 0.006301 0.363104 0.596271 -0.035495 16 H -0.004591 0.367802 -0.035495 0.597703 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.041879 7 H 0.123972 8 C -0.340435 9 H 0.134209 10 H 0.138254 11 C -0.301883 12 H 0.137768 13 H 0.149994 14 C -0.301883 15 H 0.149994 16 H 0.137768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C 0.082093 8 C -0.067972 11 C -0.014121 14 C -0.014121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7472 XXXY= -8.2920 XXXZ= 27.3123 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3392 ZZZY= 0.9001 XXYY= -187.1079 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2016 YYXZ= 0.4447 ZZXY= -0.0973 N-N= 2.114860106869D+02 E-N=-9.649386072096D+02 KE= 2.322231024009D+02 1|1|UNPC-CH-LAPTOP-10|FOpt|RB3LYP|6-31G(d)|C6H10|CSY07|15-Feb-2010|0|| # opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2. 9983323411,-0.2252286888,0.1349116713|H,-3.031740445,-1.3130698556,0.1 166372218|H,-3.9236059445,0.2837572285,0.3918856068|C,-1.8812009714,0. 4454261501,-0.1488364421|H,-1.8963809309,1.5366829878,-0.1156047608|C, 1.8812029271,-0.4454273892,0.1488429883|H,1.896382768,-1.5366842315,0. 1156115566|C,2.9983342221,0.2252272961,-0.1349057792|H,3.0317422711,1. 3130684791,-0.1166320771|H,3.9236076572,-0.2837587281,-0.3918801039|C, -0.5595164479,-0.1787269997,-0.5041158035|H,-0.668420347,-1.269731068, -0.5622746672|H,-0.2439882462,0.1601616684,-1.5015910825|C,0.559518472 4,0.1787260418,0.5041220957|H,0.2439901838,-0.160162444,1.5015974003|H ,0.6684225323,1.2697301033,0.5622807957||Version=IA32W-G09RevA.02|Stat e=1-A|HF=-234.6117104|RMSD=4.454e-009|RMSF=1.384e-005|Dipole=0.,0.,-0. 0000002|Quadrupole=-0.1052707,1.8403231,-1.7350524,-0.0630588,-0.85557 06,-0.0745932|PG=C01 [X(C6H10)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 11 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 12:39:08 2010.