Entering Link 1 = C:\G09W\l1.exe PID= 3172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_15_hexadiene_DFT_anti2_react.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; ------------------------------- MS_15_hexadiene_DFT_anti2_react ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.544 -0.16981 0.52732 H 0.64926 -1.24686 0.60189 H 0.21018 0.19722 1.49289 C -0.54404 0.17032 -0.52735 H -0.21013 -0.19639 -1.49299 H -0.64954 1.24737 -0.60168 C -1.8702 -0.45402 -0.16928 H -1.89009 -1.53077 -0.16644 C 1.87033 0.45402 0.16909 H 1.89047 1.53076 0.16541 C -2.9565 0.21858 0.14669 H -2.97547 1.29303 0.15475 H -3.87304 -0.27541 0.4076 C 2.95643 -0.21908 -0.14646 H 2.97509 -1.29354 -0.15381 H 3.87311 0.27447 -0.4077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.553 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3162 estimate D2E/DX2 ! ! R12 R(11,12) 1.0746 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7215 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3978 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9706 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3342 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9803 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3497 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3371 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3978 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3445 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7207 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9785 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9757 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5031 estimate D2E/DX2 ! ! A14 A(4,7,11) 124.815 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6742 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5072 estimate D2E/DX2 ! ! A17 A(1,9,14) 124.8103 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6745 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8236 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8655 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3106 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8228 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8664 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3105 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8472 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9811 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.2151 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9817 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.81 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.956 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 58.9158 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -58.2559 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 179.9781 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -174.3027 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 6.7333 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -55.8307 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 125.2052 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.2675 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -114.6966 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.3014 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 114.6827 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 55.7959 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -125.2201 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 174.2688 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -6.7472 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 1.0757 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -179.1147 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9797 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.1701 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -1.0874 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 179.1034 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9887 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.1795 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 0.544002 -0.169808 0.527322 2 1 0 0.649262 -1.246860 0.601891 3 1 0 0.210184 0.197219 1.492891 4 6 0 -0.544040 0.170320 -0.527353 5 1 0 -0.210126 -0.196393 -1.492990 6 1 0 -0.649536 1.247371 -0.601681 7 6 0 -1.870198 -0.454017 -0.169276 8 1 0 -1.890085 -1.530770 -0.166437 9 6 0 1.870326 0.454025 0.169087 10 1 0 1.890467 1.530759 0.165408 11 6 0 -2.956498 0.218579 0.146694 12 1 0 -2.975469 1.293030 0.154749 13 1 0 -3.873035 -0.275408 0.407598 14 6 0 2.956430 -0.219078 -0.146460 15 1 0 2.975086 -1.293535 -0.153813 16 1 0 3.873114 0.274468 -0.407696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084750 0.000000 3 H 1.085572 1.752722 0.000000 4 C 1.553017 2.169692 2.156610 0.000000 5 H 2.156636 2.496109 3.040901 1.085556 0.000000 6 H 2.169695 3.058864 2.495831 1.084754 1.752703 7 C 2.528713 2.751541 2.741332 1.508878 2.138791 8 H 2.873726 2.668187 3.185977 2.199047 2.522413 9 C 1.508852 2.138066 2.138803 2.528770 2.741136 10 H 2.199063 3.073479 2.522675 2.873593 3.185253 11 C 3.542488 3.918701 3.441014 2.505319 3.225418 12 H 3.829541 4.448556 3.624888 2.763618 3.546906 13 H 4.419922 4.629541 4.251343 3.486405 4.127394 14 C 2.505238 2.634272 3.225313 3.542598 3.441037 15 H 2.763490 2.445961 3.546641 3.829706 3.625285 16 H 3.486348 3.704986 4.127378 4.420001 4.251168 6 7 8 9 10 6 H 0.000000 7 C 2.138156 0.000000 8 H 3.073510 1.076940 0.000000 9 C 2.751943 3.864007 4.265288 0.000000 10 H 2.668399 4.265437 4.876029 1.076929 0.000000 11 C 2.634492 1.316157 2.072561 4.832615 5.021477 12 H 2.446269 2.092556 3.042214 4.917913 4.871751 13 H 3.705191 2.091899 2.416101 5.794408 6.044737 14 C 3.919272 4.832396 5.020921 1.316153 2.072552 15 H 4.449121 4.917500 4.870968 2.092540 3.042194 16 H 4.630177 5.794236 6.044134 2.091908 2.416114 11 12 13 14 15 11 C 0.000000 12 H 1.074649 0.000000 13 H 1.073376 1.824707 0.000000 14 C 5.936345 6.128998 6.852135 0.000000 15 H 6.128660 6.495739 6.946116 1.074644 0.000000 16 H 6.852304 6.946718 7.808322 1.073379 1.824705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544002 0.169808 -0.527322 2 1 0 0.649262 1.246860 -0.601891 3 1 0 0.210184 -0.197219 -1.492891 4 6 0 -0.544040 -0.170320 0.527353 5 1 0 -0.210126 0.196393 1.492990 6 1 0 -0.649536 -1.247371 0.601681 7 6 0 -1.870198 0.454017 0.169276 8 1 0 -1.890085 1.530770 0.166437 9 6 0 1.870326 -0.454025 -0.169087 10 1 0 1.890467 -1.530759 -0.165408 11 6 0 -2.956498 -0.218579 -0.146694 12 1 0 -2.975469 -1.293030 -0.154749 13 1 0 -3.873035 0.275408 -0.407598 14 6 0 2.956430 0.219078 0.146460 15 1 0 2.975086 1.293535 0.153813 16 1 0 3.873114 -0.274468 0.407696 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9068488 1.3637467 1.3465223 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0908639044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549011 A.U. after 13 cycles Convg = 0.2465D-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 -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38034 -0.35148 -0.34131 Alpha occ. eigenvalues -- -0.32617 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15610 0.16313 0.19168 0.19233 Alpha virt. eigenvalues -- 0.19685 0.20900 0.24092 0.29673 0.31579 Alpha virt. eigenvalues -- 0.37758 0.38180 0.48662 0.50992 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54910 0.58116 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68469 0.69641 0.70102 Alpha virt. eigenvalues -- 0.75214 0.76895 0.79559 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90954 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96766 0.97901 1.00198 1.11371 Alpha virt. eigenvalues -- 1.18439 1.19741 1.31242 1.32491 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49153 1.60033 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71868 1.75971 1.84557 1.91064 Alpha virt. eigenvalues -- 1.92666 1.95279 2.00600 2.00712 2.02947 Alpha virt. eigenvalues -- 2.10828 2.14548 2.21389 2.25219 2.26405 Alpha virt. eigenvalues -- 2.37026 2.38053 2.43405 2.47885 2.51599 Alpha virt. eigenvalues -- 2.61152 2.64054 2.79180 2.80635 2.87304 Alpha virt. eigenvalues -- 2.94872 4.11921 4.14379 4.19006 4.33363 Alpha virt. eigenvalues -- 4.40024 4.51777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051692 0.369322 0.364671 0.355077 -0.043135 -0.038297 2 H 0.369322 0.594852 -0.035769 -0.038312 -0.004709 0.005536 3 H 0.364671 -0.035769 0.592114 -0.043128 0.006382 -0.004716 4 C 0.355077 -0.038312 -0.043128 5.051678 0.364680 0.369312 5 H -0.043135 -0.004709 0.006382 0.364680 0.592104 -0.035775 6 H -0.038297 0.005536 -0.004716 0.369312 -0.035775 0.594851 7 C -0.043170 -0.002160 0.000365 0.389239 -0.031317 -0.037326 8 H -0.001891 0.003955 -0.000183 -0.057386 -0.002380 0.005549 9 C 0.389225 -0.037338 -0.031322 -0.043164 0.000368 -0.002159 10 H -0.057390 0.005550 -0.002375 -0.001891 -0.000183 0.003952 11 C -0.002428 0.000078 0.002028 -0.032579 0.001487 -0.007219 12 H 0.000233 0.000025 0.000100 -0.013608 0.000174 0.007237 13 H -0.000113 0.000005 -0.000066 0.005339 -0.000224 0.000047 14 C -0.032574 -0.007220 0.001485 -0.002429 0.002028 0.000078 15 H -0.013612 0.007240 0.000174 0.000233 0.000100 0.000025 16 H 0.005339 0.000047 -0.000224 -0.000113 -0.000066 0.000005 7 8 9 10 11 12 1 C -0.043170 -0.001891 0.389225 -0.057390 -0.002428 0.000233 2 H -0.002160 0.003955 -0.037338 0.005550 0.000078 0.000025 3 H 0.000365 -0.000183 -0.031322 -0.002375 0.002028 0.000100 4 C 0.389239 -0.057386 -0.043164 -0.001891 -0.032579 -0.013608 5 H -0.031317 -0.002380 0.000368 -0.000183 0.001487 0.000174 6 H -0.037326 0.005549 -0.002159 0.003952 -0.007219 0.007237 7 C 4.758265 0.368939 0.004242 0.000008 0.696094 -0.035490 8 H 0.368939 0.610594 0.000007 0.000006 -0.049096 0.006652 9 C 0.004242 0.000007 4.758266 0.368939 -0.000024 -0.000013 10 H 0.000008 0.000006 0.368939 0.610600 0.000001 0.000000 11 C 0.696094 -0.049096 -0.000024 0.000001 4.993772 0.370518 12 H -0.035490 0.006652 -0.000013 0.000000 0.370518 0.575946 13 H -0.024936 -0.008988 0.000002 0.000000 0.366699 -0.045747 14 C -0.000024 0.000001 0.696098 -0.049098 -0.000002 0.000000 15 H -0.000013 0.000000 -0.035488 0.006652 0.000000 0.000000 16 H 0.000002 0.000000 -0.024939 -0.008987 0.000000 0.000000 13 14 15 16 1 C -0.000113 -0.032574 -0.013612 0.005339 2 H 0.000005 -0.007220 0.007240 0.000047 3 H -0.000066 0.001485 0.000174 -0.000224 4 C 0.005339 -0.002429 0.000233 -0.000113 5 H -0.000224 0.002028 0.000100 -0.000066 6 H 0.000047 0.000078 0.000025 0.000005 7 C -0.024936 -0.000024 -0.000013 0.000002 8 H -0.008988 0.000001 0.000000 0.000000 9 C 0.000002 0.696098 -0.035488 -0.024939 10 H 0.000000 -0.049098 0.006652 -0.008987 11 C 0.366699 -0.000002 0.000000 0.000000 12 H -0.045747 0.000000 0.000000 0.000000 13 H 0.570543 0.000000 0.000000 0.000000 14 C 0.000000 4.993776 0.370517 0.366700 15 H 0.000000 0.370517 0.575947 -0.045747 16 H 0.000000 0.366700 -0.045747 0.570547 Mulliken atomic charges: 1 1 C -0.302949 2 H 0.138897 3 H 0.150464 4 C -0.302949 5 H 0.150467 6 H 0.138898 7 C -0.042718 8 H 0.124222 9 C -0.042700 10 H 0.124217 11 C -0.339329 12 H 0.133972 13 H 0.137437 14 C -0.339335 15 H 0.133971 16 H 0.137435 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013587 4 C -0.013584 7 C 0.081504 9 C 0.081517 11 C -0.067920 14 C -0.067930 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4333 YY= -35.6272 ZZ= -40.3330 XY= -0.1201 XZ= 1.2064 YZ= 0.2630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 2.5039 ZZ= -2.2018 XY= -0.1201 XZ= 1.2064 YZ= 0.2630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0002 ZZZ= 0.0009 XYY= -0.0004 XXY= 0.0018 XXZ= 0.0007 XZZ= 0.0000 YZZ= -0.0007 YYZ= 0.0002 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0301 YYYY= -98.7750 ZZZZ= -86.3246 XXXY= -6.3098 XXXZ= 27.8086 YYYX= 0.9411 YYYZ= 0.2362 ZZZX= -0.1005 ZZZY= 1.1445 XXYY= -182.6474 XXZZ= -209.6812 YYZZ= -33.1645 XXYZ= -1.1547 YYXZ= 0.2595 ZZXY= -0.1620 N-N= 2.130908639044D+02 E-N=-9.683820526896D+02 KE= 2.325010141090D+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 0.003525238 0.008522070 -0.012554064 2 1 0.000993059 -0.008117725 0.001387305 3 1 -0.002829761 0.002102815 0.007750587 4 6 -0.003531039 -0.008522363 0.012572652 5 1 0.002832933 -0.002107455 -0.007758119 6 1 -0.000999337 0.008114278 -0.001382276 7 6 0.018993433 0.001579348 -0.007205224 8 1 -0.000411909 -0.010238250 0.000317083 9 6 -0.018996692 -0.001569850 0.007174973 10 1 0.000415417 0.010245865 -0.000313849 11 6 -0.010337399 0.004735528 0.002944986 12 1 -0.000131275 0.010015172 -0.000016247 13 1 -0.008665076 -0.004425149 0.002536696 14 6 0.010348038 -0.004736229 -0.002940369 15 1 0.000129146 -0.010018496 0.000022119 16 1 0.008665223 0.004420441 -0.002536253 ------------------------------------------------------------------- Cartesian Forces: Max 0.018996692 RMS 0.007199321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022390832 RMS 0.005332087 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05450 0.05450 0.09091 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27396 0.31464 0.31466 Eigenvalues --- 0.35329 0.35331 0.35426 0.35426 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36807 Eigenvalues --- 0.62899 0.62900 RFO step: Lambda=-4.26547226D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02348305 RMS(Int)= 0.00008657 Iteration 2 RMS(Cart)= 0.00008884 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04988 0.00825 0.00000 0.02301 0.02301 2.07289 R2 2.05143 0.00847 0.00000 0.02370 0.02370 2.07514 R3 2.93478 0.00001 0.00000 0.00005 0.00005 2.93482 R4 2.85132 -0.00052 0.00000 -0.00163 -0.00163 2.84968 R5 2.05140 0.00848 0.00000 0.02373 0.02373 2.07513 R6 2.04989 0.00825 0.00000 0.02300 0.02300 2.07289 R7 2.85137 -0.00054 0.00000 -0.00168 -0.00168 2.84968 R8 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R9 2.48718 0.02238 0.00000 0.03535 0.03535 2.52252 R10 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R11 2.48717 0.02239 0.00000 0.03536 0.03536 2.52253 R12 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R13 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R14 2.03078 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 1.88010 -0.00007 0.00000 -0.00967 -0.00969 1.87041 A2 1.90935 -0.00024 0.00000 0.00239 0.00237 1.91172 A3 1.91935 -0.00120 0.00000 -0.00431 -0.00438 1.91497 A4 1.89079 -0.00106 0.00000 -0.00488 -0.00489 1.88589 A5 1.91952 -0.00056 0.00000 -0.00066 -0.00066 1.91885 A6 1.94342 0.00303 0.00000 0.01628 0.01625 1.95967 A7 1.89084 -0.00107 0.00000 -0.00489 -0.00491 1.88593 A8 1.90935 -0.00024 0.00000 0.00239 0.00237 1.91172 A9 1.94333 0.00305 0.00000 0.01635 0.01631 1.95964 A10 1.88008 -0.00007 0.00000 -0.00964 -0.00966 1.87042 A11 1.91949 -0.00056 0.00000 -0.00065 -0.00066 1.91882 A12 1.91944 -0.00121 0.00000 -0.00439 -0.00445 1.91498 A13 2.01591 -0.00048 0.00000 -0.00167 -0.00167 2.01424 A14 2.17843 0.00155 0.00000 0.00691 0.00691 2.18535 A15 2.08871 -0.00107 0.00000 -0.00529 -0.00529 2.08341 A16 2.01598 -0.00049 0.00000 -0.00171 -0.00171 2.01427 A17 2.17835 0.00157 0.00000 0.00697 0.00697 2.18532 A18 2.08871 -0.00108 0.00000 -0.00531 -0.00531 2.08341 A19 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A20 2.12695 0.00035 0.00000 0.00215 0.00215 2.12911 A21 2.03000 -0.00011 0.00000 -0.00065 -0.00065 2.02935 A22 2.12621 -0.00024 0.00000 -0.00149 -0.00149 2.12472 A23 2.12697 0.00035 0.00000 0.00214 0.00214 2.12911 A24 2.03000 -0.00011 0.00000 -0.00065 -0.00065 2.02935 D1 -1.09689 -0.00082 0.00000 -0.01287 -0.01289 -1.10978 D2 3.14126 0.00000 0.00000 0.00011 0.00011 3.14137 D3 1.01605 -0.00032 0.00000 -0.00672 -0.00676 1.00929 D4 3.14127 0.00000 0.00000 0.00013 0.00013 3.14140 D5 1.09624 0.00082 0.00000 0.01311 0.01312 1.10936 D6 -1.02898 0.00050 0.00000 0.00628 0.00626 -1.02272 D7 1.02827 -0.00050 0.00000 -0.00599 -0.00596 1.02231 D8 -1.01676 0.00032 0.00000 0.00699 0.00703 -1.00973 D9 3.14121 0.00000 0.00000 0.00016 0.00016 3.14137 D10 -3.04216 0.00054 0.00000 -0.00350 -0.00351 -3.04567 D11 0.11752 0.00061 0.00000 -0.00038 -0.00039 0.11713 D12 -0.97443 -0.00062 0.00000 -0.01839 -0.01840 -0.99283 D13 2.18524 -0.00056 0.00000 -0.01528 -0.01528 2.16996 D14 1.12168 -0.00036 0.00000 -0.01441 -0.01439 1.10728 D15 -2.00183 -0.00029 0.00000 -0.01129 -0.01128 -2.01311 D16 -1.12227 0.00037 0.00000 0.01469 0.01467 -1.10760 D17 2.00159 0.00029 0.00000 0.01121 0.01119 2.01278 D18 0.97382 0.00063 0.00000 0.01869 0.01870 0.99252 D19 -2.18550 0.00055 0.00000 0.01521 0.01521 -2.17029 D20 3.04156 -0.00054 0.00000 0.00379 0.00380 3.04536 D21 -0.11776 -0.00061 0.00000 0.00030 0.00031 -0.11745 D22 0.01877 0.00010 0.00000 0.00354 0.00353 0.02231 D23 -3.12614 0.00010 0.00000 0.00350 0.00350 -3.12264 D24 -3.14124 0.00003 0.00000 -0.00004 -0.00004 -3.14128 D25 -0.00297 0.00003 0.00000 -0.00008 -0.00007 -0.00304 D26 -0.01898 -0.00009 0.00000 -0.00333 -0.00333 -0.02231 D27 3.12594 -0.00009 0.00000 -0.00324 -0.00324 3.12271 D28 3.14140 -0.00003 0.00000 -0.00014 -0.00014 3.14125 D29 0.00313 -0.00003 0.00000 -0.00004 -0.00005 0.00309 Item Value Threshold Converged? Maximum Force 0.022391 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078041 0.001800 NO RMS Displacement 0.023448 0.001200 NO Predicted change in Energy=-2.159639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551285 -0.169144 0.519934 2 1 0 0.660911 -1.257856 0.596992 3 1 0 0.216517 0.193141 1.501023 4 6 0 -0.551344 0.169405 -0.520034 5 1 0 -0.216522 -0.192693 -1.501170 6 1 0 -0.661131 1.258112 -0.596925 7 6 0 -1.879362 -0.452348 -0.168159 8 1 0 -1.898043 -1.543834 -0.159999 9 6 0 1.879396 0.452341 0.167935 10 1 0 1.898209 1.543821 0.159306 11 6 0 -2.986730 0.223760 0.145637 12 1 0 -3.011436 1.312416 0.149543 13 1 0 -3.914310 -0.279817 0.408349 14 6 0 2.986726 -0.224031 -0.145436 15 1 0 3.011308 -1.312691 -0.148849 16 1 0 3.914412 0.279318 -0.408214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096927 0.000000 3 H 1.098115 1.766394 0.000000 4 C 1.553041 2.180455 2.162139 0.000000 5 H 2.162162 2.511324 3.057704 1.098112 0.000000 6 H 2.180456 3.082748 2.511139 1.096927 1.766401 7 C 2.541992 2.772596 2.756000 1.507987 2.146946 8 H 2.889859 2.683853 3.201162 2.208713 2.540046 9 C 1.507987 2.143261 2.146968 2.542017 2.755877 10 H 2.208734 3.093844 2.540203 2.889780 3.200743 11 C 3.579389 3.962852 3.478334 2.525308 3.249532 12 H 3.876234 4.504736 3.674093 2.794076 3.577953 13 H 4.468360 4.682393 4.298995 3.517562 4.162630 14 C 2.525293 2.651303 3.249449 3.579533 3.478477 15 H 2.794044 2.466505 3.577773 3.876451 3.674515 16 H 3.517556 3.736122 4.162576 4.468507 4.299066 6 7 8 9 10 6 H 0.000000 7 C 2.143269 0.000000 8 H 3.093826 1.091676 0.000000 9 C 2.772825 3.880681 4.285009 0.000000 10 H 2.683978 4.285087 4.903784 1.091676 0.000000 11 C 2.651357 1.334861 2.098343 4.871543 5.060176 12 H 2.466596 2.120594 3.081172 4.965914 4.915105 13 H 3.736171 2.122061 2.446649 5.844731 6.096971 14 C 3.963264 4.871495 5.059947 1.334864 2.098342 15 H 4.505176 4.965805 4.914802 2.120593 3.081170 16 H 4.682867 5.844722 6.096731 2.122068 2.446654 11 12 13 14 15 11 C 0.000000 12 H 1.088943 0.000000 13 H 1.087663 1.848612 0.000000 14 C 5.997285 6.198841 6.923446 0.000000 15 H 6.198699 6.576752 7.024349 1.088943 0.000000 16 H 6.923554 7.024653 7.891026 1.087664 1.848611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551525 0.169910 -0.519449 2 1 0 0.663249 1.258673 -0.592675 3 1 0 0.215881 -0.188252 -1.501752 4 6 0 -0.551573 -0.170179 0.519518 5 1 0 -0.215876 0.187796 1.501868 6 1 0 -0.663458 -1.258936 0.592578 7 6 0 -1.878446 0.455389 0.170091 8 1 0 -1.895011 1.546931 0.165796 9 6 0 1.878491 -0.455391 -0.169897 10 1 0 1.895189 -1.546929 -0.165133 11 6 0 -2.987179 -0.217456 -0.145891 12 1 0 -3.013997 -1.306041 -0.153644 13 1 0 -3.913827 0.288845 -0.406648 14 6 0 2.987187 0.217720 0.145661 15 1 0 3.013880 1.306311 0.152921 16 1 0 3.913941 -0.288354 0.406485 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8644907 1.3408226 1.3227087 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4189263618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612847 A.U. after 11 cycles Convg = 0.1801D-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 0.001006589 0.001724602 -0.002983532 2 1 -0.000183172 -0.000443238 0.000378287 3 1 0.000045309 -0.000280140 0.000768994 4 6 -0.001009063 -0.001724628 0.002982600 5 1 -0.000043136 0.000280093 -0.000769324 6 1 0.000184407 0.000443384 -0.000378627 7 6 0.000937668 0.001778007 -0.000349712 8 1 -0.000668207 0.000004339 0.000372738 9 6 -0.000935108 -0.001780227 0.000349694 10 1 0.000666610 -0.000004646 -0.000371169 11 6 0.000551334 -0.000958313 -0.000240960 12 1 0.000347296 -0.000287515 -0.000046422 13 1 0.000528677 -0.000030793 -0.000321075 14 6 -0.000551902 0.000959939 0.000244185 15 1 -0.000347587 0.000287652 0.000044853 16 1 -0.000529716 0.000031484 0.000319471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983532 RMS 0.000925441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001974957 RMS 0.000581008 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 3.3617D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 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 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27295 0.30869 0.31465 Eigenvalues --- 0.34858 0.35330 0.35393 0.35426 0.36367 Eigenvalues --- 0.36372 0.36649 0.36699 0.36807 0.37728 Eigenvalues --- 0.62899 0.67102 RFO step: Lambda=-9.79885412D-05 EMin= 2.30000004D-03 Quartic linear search produced a step of -0.01819. Iteration 1 RMS(Cart)= 0.00872123 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00004547 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459 R2 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R3 2.93482 -0.00155 0.00000 -0.00554 -0.00554 2.92928 R4 2.84968 -0.00184 0.00003 -0.00579 -0.00576 2.84393 R5 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R6 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459 R7 2.84968 -0.00183 0.00003 -0.00579 -0.00575 2.84393 R8 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R9 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R10 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R11 2.52253 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R12 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R13 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R14 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 A1 1.87041 -0.00024 0.00018 -0.00544 -0.00526 1.86515 A2 1.91172 -0.00009 -0.00004 0.00038 0.00033 1.91205 A3 1.91497 0.00003 0.00008 0.00117 0.00124 1.91622 A4 1.88589 0.00013 0.00009 0.00121 0.00130 1.88720 A5 1.91885 -0.00021 0.00001 -0.00113 -0.00112 1.91773 A6 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A7 1.88593 0.00012 0.00009 0.00119 0.00128 1.88721 A8 1.91172 -0.00009 -0.00004 0.00037 0.00032 1.91204 A9 1.95964 0.00036 -0.00030 0.00340 0.00310 1.96273 A10 1.87042 -0.00024 0.00018 -0.00544 -0.00527 1.86516 A11 1.91882 -0.00021 0.00001 -0.00110 -0.00109 1.91773 A12 1.91498 0.00002 0.00008 0.00116 0.00124 1.91622 A13 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A14 2.18535 -0.00001 -0.00013 0.00023 0.00010 2.18545 A15 2.08341 -0.00076 0.00010 -0.00486 -0.00476 2.07865 A16 2.01427 0.00077 0.00003 0.00466 0.00469 2.01896 A17 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18544 A18 2.08341 -0.00076 0.00010 -0.00485 -0.00476 2.07865 A19 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A20 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A21 2.02935 0.00044 0.00001 0.00267 0.00268 2.03204 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A23 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A24 2.02935 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -1.10978 -0.00027 0.00023 -0.00540 -0.00516 -1.11494 D2 3.14137 0.00000 0.00000 0.00022 0.00021 3.14158 D3 1.00929 -0.00022 0.00012 -0.00382 -0.00370 1.00559 D4 3.14140 0.00000 0.00000 0.00020 0.00019 -3.14159 D5 1.10936 0.00027 -0.00024 0.00581 0.00557 1.11494 D6 -1.02272 0.00005 -0.00011 0.00177 0.00166 -1.02106 D7 1.02231 -0.00005 0.00011 -0.00135 -0.00125 1.02106 D8 -1.00973 0.00022 -0.00013 0.00426 0.00413 -1.00560 D9 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 D10 -3.04567 0.00011 0.00006 -0.01052 -0.01045 -3.05612 D11 0.11713 0.00006 0.00001 -0.01365 -0.01365 0.10348 D12 -0.99283 -0.00030 0.00033 -0.01712 -0.01678 -1.00961 D13 2.16996 -0.00035 0.00028 -0.02025 -0.01998 2.14999 D14 1.10728 -0.00004 0.00026 -0.01413 -0.01386 1.09342 D15 -2.01311 -0.00010 0.00021 -0.01726 -0.01706 -2.03017 D16 -1.10760 0.00005 -0.00027 0.01423 0.01396 -1.09363 D17 2.01278 0.00010 -0.00020 0.01736 0.01716 2.02994 D18 0.99252 0.00030 -0.00034 0.01723 0.01688 1.00940 D19 -2.17029 0.00035 -0.00028 0.02036 0.02008 -2.15021 D20 3.04536 -0.00011 -0.00007 0.01063 0.01056 3.05592 D21 -0.11745 -0.00006 -0.00001 0.01376 0.01376 -0.10369 D22 0.02231 -0.00008 -0.00006 -0.00297 -0.00303 0.01928 D23 -3.12264 -0.00017 -0.00006 -0.00587 -0.00593 -3.12858 D24 -3.14128 -0.00001 0.00000 0.00039 0.00038 -3.14089 D25 -0.00304 -0.00010 0.00000 -0.00252 -0.00252 -0.00557 D26 -0.02231 0.00008 0.00006 0.00301 0.00306 -0.01925 D27 3.12271 0.00017 0.00006 0.00583 0.00589 3.12859 D28 3.14125 0.00001 0.00000 -0.00035 -0.00034 3.14091 D29 0.00309 0.00010 0.00000 0.00248 0.00248 0.00557 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025446 0.001800 NO RMS Displacement 0.008722 0.001200 NO Predicted change in Energy=-5.054936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553900 -0.171616 0.514169 2 1 0 0.662802 -1.261608 0.586851 3 1 0 0.225550 0.182617 1.501584 4 6 0 -0.553941 0.171619 -0.514287 5 1 0 -0.225607 -0.182614 -1.501707 6 1 0 -0.662846 1.261611 -0.586958 7 6 0 -1.878211 -0.450422 -0.161832 8 1 0 -1.899064 -1.542104 -0.146533 9 6 0 1.878179 0.450416 0.161738 10 1 0 1.898999 1.542096 0.146241 11 6 0 -2.987749 0.223767 0.142991 12 1 0 -3.013738 1.312265 0.140162 13 1 0 -3.914921 -0.281717 0.401642 14 6 0 2.987775 -0.223793 -0.142836 15 1 0 3.013793 -1.312289 -0.139820 16 1 0 3.914961 0.281672 -0.401471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097828 0.000000 3 H 1.099220 1.764572 0.000000 4 C 1.550111 2.178786 2.161357 0.000000 5 H 2.161367 2.513081 3.058872 1.099219 0.000000 6 H 2.178782 3.082500 2.513063 1.097827 1.764577 7 C 2.539661 2.770433 2.755631 1.504942 2.144315 8 H 2.886485 2.679494 3.194517 2.209399 2.546599 9 C 1.504941 2.142170 2.144316 2.539674 2.755666 10 H 2.209405 3.095655 2.546679 2.886420 3.194419 11 C 3.582929 3.966091 3.488948 2.521538 3.240309 12 H 3.881988 4.510133 3.690875 2.789261 3.564277 13 H 4.471594 4.685087 4.309174 3.512923 4.152541 14 C 2.521531 2.648584 3.240243 3.583026 3.489133 15 H 2.789249 2.461256 3.564163 3.882130 3.691154 16 H 3.512918 3.732966 4.152492 4.471680 4.309338 6 7 8 9 10 6 H 0.000000 7 C 2.142173 0.000000 8 H 3.095647 1.091988 0.000000 9 C 2.770449 3.876426 4.281674 0.000000 10 H 2.679422 4.281630 4.901356 1.091988 0.000000 11 C 2.648607 1.333613 2.094603 4.871240 5.061454 12 H 2.461293 2.118416 3.077680 4.967303 4.918114 13 H 3.732986 2.119941 2.439826 5.844107 6.098622 14 C 3.966194 4.871297 5.061536 1.333613 2.094603 15 H 4.510274 4.967394 4.918234 2.118416 3.077680 16 H 4.685189 5.844162 6.098691 2.119943 2.439828 11 12 13 14 15 11 C 0.000000 12 H 1.088811 0.000000 13 H 1.087227 1.849670 0.000000 14 C 5.999074 6.201429 6.924379 0.000000 15 H 6.201449 6.580107 7.025834 1.088811 0.000000 16 H 6.924392 7.025835 7.891100 1.087227 1.849670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554211 0.183046 -0.509888 2 1 0 0.665610 1.274253 -0.555523 3 1 0 0.224870 -0.145817 -1.505715 4 6 0 -0.554236 -0.183062 0.509991 5 1 0 -0.224913 0.145801 1.505822 6 1 0 -0.665638 -1.274268 0.555614 7 6 0 -1.877132 0.450577 0.173393 8 1 0 -1.895473 1.542347 0.185197 9 6 0 1.877116 -0.450584 -0.173314 10 1 0 1.895424 -1.542357 -0.184921 11 6 0 -2.988274 -0.213288 -0.147809 12 1 0 -3.016770 -1.301458 -0.171989 13 1 0 -3.914325 0.300589 -0.393617 14 6 0 2.988315 0.213307 0.147638 15 1 0 3.016840 1.301480 0.171632 16 1 0 3.914381 -0.300551 0.393432 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0038838 1.3411026 1.3222388 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5713575069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681499 A.U. after 10 cycles Convg = 0.5073D-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 0.000101777 0.000549033 -0.000964070 2 1 -0.000015379 0.000016777 0.000095883 3 1 0.000046414 -0.000187700 0.000190568 4 6 -0.000102861 -0.000549134 0.000964948 5 1 -0.000045954 0.000188342 -0.000190586 6 1 0.000015528 -0.000016547 -0.000095893 7 6 0.000280689 0.000289984 -0.000191104 8 1 -0.000115744 0.000135588 0.000179424 9 6 -0.000279357 -0.000291482 0.000189868 10 1 0.000115272 -0.000135660 -0.000178212 11 6 -0.000275164 -0.000056627 -0.000121195 12 1 0.000071101 -0.000189732 0.000046915 13 1 0.000231214 0.000049937 -0.000102194 14 6 0.000274607 0.000057157 0.000119813 15 1 -0.000070979 0.000189837 -0.000046579 16 1 -0.000231166 -0.000049772 0.000102415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964948 RMS 0.000273226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000413691 RMS 0.000141164 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= -6.87D-05 DEPred=-5.05D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.88D-02 DXNew= 5.6536D-01 1.7626D-01 Trust test= 1.36D+00 RLast= 5.88D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04982 0.05406 0.09165 0.09291 Eigenvalues --- 0.12813 0.12884 0.15546 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21284 0.21948 Eigenvalues --- 0.22000 0.22037 0.27131 0.31465 0.31916 Eigenvalues --- 0.35067 0.35330 0.35426 0.35486 0.36367 Eigenvalues --- 0.36431 0.36649 0.36713 0.36807 0.37332 Eigenvalues --- 0.62899 0.68173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.70390997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50478 -0.50478 Iteration 1 RMS(Cart)= 0.01145022 RMS(Int)= 0.00004664 Iteration 2 RMS(Cart)= 0.00006571 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506 R2 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R3 2.92928 -0.00041 -0.00280 -0.00035 -0.00314 2.92614 R4 2.84393 -0.00030 -0.00291 0.00054 -0.00236 2.84156 R5 2.07722 0.00010 0.00106 -0.00004 0.00101 2.07824 R6 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506 R7 2.84393 -0.00030 -0.00290 0.00054 -0.00237 2.84156 R8 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R9 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R10 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R11 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R12 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R13 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R14 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 A2 1.91205 -0.00003 0.00017 0.00043 0.00059 1.91264 A3 1.91622 -0.00012 0.00063 -0.00112 -0.00050 1.91572 A4 1.88720 -0.00004 0.00066 -0.00017 0.00048 1.88768 A5 1.91773 -0.00010 -0.00057 -0.00009 -0.00066 1.91707 A6 1.96275 0.00033 0.00156 0.00218 0.00373 1.96648 A7 1.88721 -0.00004 0.00065 -0.00018 0.00047 1.88768 A8 1.91204 -0.00003 0.00016 0.00043 0.00059 1.91263 A9 1.96273 0.00034 0.00156 0.00219 0.00375 1.96648 A10 1.86516 -0.00006 -0.00266 -0.00139 -0.00405 1.86111 A11 1.91773 -0.00010 -0.00055 -0.00010 -0.00066 1.91707 A12 1.91622 -0.00012 0.00062 -0.00112 -0.00050 1.91572 A13 2.01895 0.00010 0.00238 -0.00057 0.00181 2.02075 A14 2.18545 0.00014 0.00005 0.00104 0.00109 2.18654 A15 2.07865 -0.00024 -0.00240 -0.00047 -0.00287 2.07578 A16 2.01896 0.00009 0.00237 -0.00058 0.00179 2.02075 A17 2.18544 0.00015 0.00006 0.00105 0.00111 2.18655 A18 2.07865 -0.00024 -0.00240 -0.00047 -0.00287 2.07578 A19 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A20 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12729 A21 2.03204 0.00008 0.00136 -0.00015 0.00121 2.03324 A22 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 -1.11494 -0.00011 -0.00261 -0.00161 -0.00422 -1.11916 D2 3.14158 0.00000 0.00011 -0.00009 0.00001 -3.14159 D3 1.00559 -0.00005 -0.00187 -0.00047 -0.00234 1.00325 D4 -3.14159 0.00000 0.00010 -0.00010 -0.00001 -3.14159 D5 1.11494 0.00011 0.00281 0.00142 0.00423 1.11917 D6 -1.02106 0.00006 0.00084 0.00104 0.00188 -1.01917 D7 1.02106 -0.00006 -0.00063 -0.00126 -0.00189 1.01918 D8 -1.00560 0.00005 0.00209 0.00026 0.00235 -1.00325 D9 -3.14159 0.00000 0.00011 -0.00011 0.00000 -3.14159 D10 -3.05612 0.00004 -0.00528 -0.01133 -0.01660 -3.07272 D11 0.10348 0.00002 -0.00689 -0.01156 -0.01845 0.08503 D12 -1.00961 -0.00018 -0.00847 -0.01373 -0.02220 -1.03181 D13 2.14999 -0.00019 -0.01008 -0.01396 -0.02404 2.12595 D14 1.09342 -0.00007 -0.00700 -0.01257 -0.01957 1.07385 D15 -2.03017 -0.00009 -0.00861 -0.01280 -0.02141 -2.05158 D16 -1.09363 0.00007 0.00705 0.01267 0.01972 -1.07392 D17 2.02994 0.00009 0.00866 0.01288 0.02155 2.05150 D18 1.00940 0.00018 0.00852 0.01382 0.02234 1.03174 D19 -2.15021 0.00019 0.01014 0.01404 0.02418 -2.12603 D20 3.05592 -0.00004 0.00533 0.01141 0.01674 3.07266 D21 -0.10369 -0.00002 0.00694 0.01163 0.01858 -0.08511 D22 0.01928 -0.00006 -0.00153 -0.00225 -0.00377 0.01551 D23 -3.12858 -0.00004 -0.00299 0.00013 -0.00286 -3.13144 D24 -3.14089 -0.00005 0.00019 -0.00203 -0.00184 3.14046 D25 -0.00557 -0.00002 -0.00127 0.00035 -0.00093 -0.00649 D26 -0.01925 0.00006 0.00155 0.00222 0.00376 -0.01549 D27 3.12859 0.00004 0.00297 -0.00010 0.00287 3.13146 D28 3.14091 0.00005 -0.00017 0.00199 0.00182 -3.14045 D29 0.00557 0.00002 0.00125 -0.00033 0.00093 0.00649 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031521 0.001800 NO RMS Displacement 0.011443 0.001200 NO Predicted change in Energy=-1.660813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557399 -0.175154 0.507951 2 1 0 0.666283 -1.265855 0.573440 3 1 0 0.236043 0.169368 1.501680 4 6 0 -0.557425 0.175135 -0.507997 5 1 0 -0.236067 -0.169389 -1.501724 6 1 0 -0.666303 1.265837 -0.573486 7 6 0 -1.879816 -0.447544 -0.154959 8 1 0 -1.899189 -1.539004 -0.129853 9 6 0 1.879789 0.447528 0.154916 10 1 0 1.899139 1.538987 0.129756 11 6 0 -2.993573 0.224351 0.138542 12 1 0 -3.023170 1.312434 0.128031 13 1 0 -3.919422 -0.283411 0.395641 14 6 0 2.993575 -0.224358 -0.138497 15 1 0 3.023195 -1.312439 -0.127932 16 1 0 3.919425 0.283413 -0.395577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098077 0.000000 3 H 1.099756 1.762555 0.000000 4 C 1.548446 2.177939 2.160654 0.000000 5 H 2.160652 2.514514 3.059098 1.099755 0.000000 6 H 2.177937 3.082319 2.514515 1.098077 1.762555 7 C 2.540406 2.771790 2.757153 1.503690 2.143142 8 H 2.881268 2.674112 3.184281 2.209433 2.554183 9 C 1.503690 2.140898 2.143140 2.540406 2.757152 10 H 2.209429 3.095792 2.554196 2.881237 3.184239 11 C 3.592419 3.975474 3.505936 2.520963 3.232544 12 H 3.895861 4.523054 3.716985 2.788884 3.552441 13 H 4.479538 4.693133 4.323912 3.511389 4.144888 14 C 2.520966 2.647236 3.232520 3.592454 3.505994 15 H 2.788891 2.459497 3.552408 3.895916 3.717076 16 H 3.511390 3.731241 4.144863 4.479570 4.323968 6 7 8 9 10 6 H 0.000000 7 C 2.140900 0.000000 8 H 3.095795 1.091920 0.000000 9 C 2.771784 3.877088 4.278794 0.000000 10 H 2.674070 4.278769 4.895786 1.091920 0.000000 11 C 2.647236 1.333432 2.092638 4.878497 5.066258 12 H 2.459495 2.117749 3.075798 4.978734 4.927519 13 H 3.731241 2.118984 2.435980 5.850049 6.103071 14 C 3.975500 4.878527 5.066311 1.333432 2.092638 15 H 4.523098 4.978784 4.927595 2.117749 3.075798 16 H 4.693155 5.850076 6.103120 2.118983 2.435980 11 12 13 14 15 11 C 0.000000 12 H 1.088535 0.000000 13 H 1.086793 1.849758 0.000000 14 C 6.010327 6.215624 6.933853 0.000000 15 H 6.215644 6.596514 7.037965 1.088535 0.000000 16 H 6.933852 7.037944 7.899040 1.086793 1.849758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557973 0.198807 -0.498540 2 1 0 0.670260 1.291078 -0.508946 3 1 0 0.235589 -0.094153 -1.508344 4 6 0 -0.557983 -0.198803 0.498573 5 1 0 -0.235596 0.094159 1.508376 6 1 0 -0.670264 -1.291075 0.508980 7 6 0 -1.878411 0.445008 0.177540 8 1 0 -1.894379 1.536400 0.207518 9 6 0 1.878400 -0.445007 -0.177509 10 1 0 1.894345 -1.536400 -0.207434 11 6 0 -2.994244 -0.207756 -0.149350 12 1 0 -3.027233 -1.294886 -0.193729 13 1 0 -3.918494 0.315210 -0.380408 14 6 0 2.994262 0.207752 0.149293 15 1 0 3.027274 1.294883 0.193617 16 1 0 3.918512 -0.315222 0.380330 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687299 1.3376184 1.3179243 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5517415949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703540 A.U. after 10 cycles Convg = 0.4029D-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 -0.000334635 -0.000225790 0.000258504 2 1 0.000023435 0.000066866 -0.000082694 3 1 0.000066313 -0.000006816 -0.000050815 4 6 0.000334913 0.000224976 -0.000258942 5 1 -0.000066488 0.000006925 0.000050448 6 1 -0.000023798 -0.000066983 0.000082857 7 6 -0.000194688 -0.000252286 0.000143820 8 1 0.000115617 0.000030867 0.000013425 9 6 0.000194788 0.000253225 -0.000142522 10 1 -0.000115197 -0.000030755 -0.000013491 11 6 -0.000036010 0.000156838 -0.000071281 12 1 -0.000049244 -0.000000858 0.000031225 13 1 -0.000039002 -0.000000489 -0.000022920 14 6 0.000035787 -0.000156925 0.000070780 15 1 0.000049301 0.000000771 -0.000030961 16 1 0.000038908 0.000000435 0.000022566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334913 RMS 0.000132578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234913 RMS 0.000065385 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= -2.20D-05 DEPred=-1.66D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.29D-02 DXNew= 5.6536D-01 2.1873D-01 Trust test= 1.33D+00 RLast= 7.29D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00320 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09181 0.09334 Eigenvalues --- 0.12841 0.12913 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16903 0.21803 0.21943 Eigenvalues --- 0.22000 0.22047 0.27165 0.31465 0.33719 Eigenvalues --- 0.35302 0.35330 0.35426 0.35865 0.36367 Eigenvalues --- 0.36535 0.36649 0.36760 0.36807 0.37487 Eigenvalues --- 0.62899 0.69687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.37469024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37214 -0.49746 0.12533 Iteration 1 RMS(Cart)= 0.00630940 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R2 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R3 2.92614 0.00000 -0.00048 -0.00037 -0.00084 2.92530 R4 2.84156 0.00023 -0.00016 0.00037 0.00021 2.84177 R5 2.07824 -0.00007 0.00011 -0.00004 0.00008 2.07831 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.84156 0.00023 -0.00016 0.00036 0.00021 2.84177 R8 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R9 2.51982 0.00017 0.00017 -0.00003 0.00013 2.51996 R10 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R11 2.51982 0.00017 0.00017 -0.00003 0.00013 2.51995 R12 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R13 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86093 A2 1.91264 0.00002 0.00018 0.00014 0.00032 1.91295 A3 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91545 A4 1.88768 0.00003 0.00002 0.00041 0.00043 1.88811 A5 1.91707 -0.00001 -0.00011 -0.00045 -0.00056 1.91651 A6 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A7 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811 A8 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A9 1.96648 -0.00004 0.00101 -0.00077 0.00024 1.96671 A10 1.86111 0.00002 -0.00085 0.00067 -0.00018 1.86093 A11 1.91707 -0.00001 -0.00011 -0.00045 -0.00055 1.91652 A12 1.91572 -0.00001 -0.00034 0.00007 -0.00027 1.91545 A13 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A14 2.18654 0.00000 0.00039 -0.00029 0.00011 2.18665 A15 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597 A16 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A17 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A18 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597 A19 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A20 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A21 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 -1.11916 0.00005 -0.00092 0.00114 0.00021 -1.11895 D2 -3.14159 0.00000 -0.00002 0.00004 0.00001 -3.14158 D3 1.00325 0.00002 -0.00041 0.00037 -0.00004 1.00322 D4 -3.14159 0.00000 -0.00003 0.00004 0.00001 -3.14158 D5 1.11917 -0.00005 0.00088 -0.00106 -0.00019 1.11898 D6 -1.01917 -0.00003 0.00049 -0.00073 -0.00024 -1.01941 D7 1.01918 0.00003 -0.00055 0.00081 0.00027 1.01945 D8 -1.00325 -0.00002 0.00036 -0.00029 0.00007 -1.00318 D9 -3.14159 0.00000 -0.00003 0.00005 0.00002 -3.14157 D10 -3.07272 -0.00003 -0.00487 -0.00482 -0.00969 -3.08241 D11 0.08503 -0.00006 -0.00516 -0.00680 -0.01195 0.07308 D12 -1.03181 -0.00002 -0.00616 -0.00423 -0.01039 -1.04219 D13 2.12595 -0.00004 -0.00644 -0.00620 -0.01265 2.11330 D14 1.07385 -0.00003 -0.00554 -0.00453 -0.01007 1.06378 D15 -2.05158 -0.00005 -0.00583 -0.00651 -0.01234 -2.06392 D16 -1.07392 0.00003 0.00559 0.00453 0.01012 -1.06380 D17 2.05150 0.00005 0.00587 0.00654 0.01241 2.06390 D18 1.03174 0.00002 0.00620 0.00423 0.01043 1.04218 D19 -2.12603 0.00004 0.00648 0.00624 0.01272 -2.11331 D20 3.07266 0.00003 0.00491 0.00483 0.00974 3.08240 D21 -0.08511 0.00006 0.00519 0.00684 0.01202 -0.07309 D22 0.01551 -0.00003 -0.00102 -0.00117 -0.00219 0.01332 D23 -3.13144 -0.00003 -0.00032 -0.00240 -0.00272 -3.13416 D24 3.14046 0.00000 -0.00073 0.00089 0.00016 3.14062 D25 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D26 -0.01549 0.00003 0.00102 0.00115 0.00217 -0.01332 D27 3.13146 0.00003 0.00033 0.00236 0.00269 3.13416 D28 -3.14045 0.00000 0.00072 -0.00087 -0.00015 -3.14061 D29 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016745 0.001800 NO RMS Displacement 0.006308 0.001200 NO Predicted change in Energy=-2.577881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558900 -0.177625 0.505119 2 1 0 0.667815 -1.268600 0.565544 3 1 0 0.241556 0.162566 1.501669 4 6 0 -0.558916 0.177586 -0.505138 5 1 0 -0.241577 -0.162620 -1.501684 6 1 0 -0.667817 1.268562 -0.565576 7 6 0 -1.880580 -0.446099 -0.150693 8 1 0 -1.897644 -1.537464 -0.120992 9 6 0 1.880557 0.446085 0.150689 10 1 0 1.897596 1.537450 0.120988 11 6 0 -2.996649 0.224846 0.136456 12 1 0 -3.028801 1.312775 0.121114 13 1 0 -3.922194 -0.283985 0.392492 14 6 0 2.996643 -0.224834 -0.136452 15 1 0 3.028818 -1.312763 -0.121119 16 1 0 3.922176 0.284019 -0.392483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098062 0.000000 3 H 1.099795 1.762459 0.000000 4 C 1.548000 2.177770 2.160614 0.000000 5 H 2.160612 2.514681 3.059296 1.099795 0.000000 6 H 2.177769 3.082294 2.514694 1.098062 1.762459 7 C 2.540322 2.771971 2.757578 1.503799 2.142865 8 H 2.876767 2.669307 3.177941 2.209334 2.557160 9 C 1.503799 2.140793 2.142861 2.540321 2.757592 10 H 2.209332 3.095790 2.557158 2.876755 3.177950 11 C 3.597197 3.980301 3.514777 2.521193 3.228631 12 H 3.903890 4.530562 3.731508 2.789477 3.546673 13 H 4.483771 4.697616 4.332031 3.511470 4.141205 14 C 2.521196 2.646825 3.228625 3.597203 3.514796 15 H 2.789482 2.459226 3.546669 3.903902 3.731524 16 H 3.511471 3.730859 4.141199 4.483772 4.332049 6 7 8 9 10 6 H 0.000000 7 C 2.140791 0.000000 8 H 3.095789 1.091902 0.000000 9 C 2.771951 3.877239 4.275872 0.000000 10 H 2.669273 4.275851 4.890552 1.091902 0.000000 11 C 2.646818 1.333503 2.092803 4.882242 5.067229 12 H 2.459216 2.118002 3.076035 4.985361 4.931518 13 H 3.730853 2.118848 2.435914 5.853494 6.104203 14 C 3.980282 4.882260 5.067275 1.333503 2.092803 15 H 4.530551 4.985396 4.931585 2.118002 3.076035 16 H 4.697587 5.853505 6.104246 2.118847 2.435912 11 12 13 14 15 11 C 0.000000 12 H 1.088512 0.000000 13 H 1.086783 1.849713 0.000000 14 C 6.016330 6.223870 6.939278 0.000000 15 H 6.223893 6.606579 7.045477 1.088512 0.000000 16 H 6.939266 7.045439 7.903984 1.086783 1.849713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559577 0.207634 -0.492784 2 1 0 0.672467 1.299835 -0.483094 3 1 0 0.241049 -0.066747 -1.509054 4 6 0 -0.559578 -0.207609 0.492798 5 1 0 -0.241054 0.066788 1.509065 6 1 0 -0.672454 -1.299811 0.483119 7 6 0 -1.878944 0.442340 0.179348 8 1 0 -1.892033 1.533415 0.219746 9 6 0 1.878936 -0.442339 -0.179350 10 1 0 1.892000 -1.533415 -0.219750 11 6 0 -2.997433 -0.204732 -0.150064 12 1 0 -3.033547 -1.291279 -0.204564 13 1 0 -3.921106 0.322843 -0.372751 14 6 0 2.997442 0.204708 0.150051 15 1 0 3.033579 1.291253 0.204560 16 1 0 3.921103 -0.322890 0.372732 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452182 1.3358299 1.3156347 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5178270689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19759229. SCF Done: E(RB3LYP) = -234.611708786 A.U. after 8 cycles Convg = 0.6910D-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 -0.000188179 -0.000193322 0.000234910 2 1 0.000015540 0.000051521 -0.000061217 3 1 0.000033211 0.000013196 -0.000056703 4 6 0.000188761 0.000193397 -0.000234524 5 1 -0.000033674 -0.000013169 0.000056761 6 1 -0.000015495 -0.000051407 0.000061227 7 6 -0.000235102 -0.000135350 0.000049791 8 1 0.000085026 0.000016743 0.000003418 9 6 0.000234401 0.000135642 -0.000050253 10 1 -0.000084831 -0.000016899 -0.000003196 11 6 0.000029742 0.000050524 -0.000068418 12 1 -0.000025527 0.000005799 0.000022317 13 1 -0.000044338 0.000006587 0.000021946 14 6 -0.000029646 -0.000050837 0.000067658 15 1 0.000025594 -0.000005774 -0.000022050 16 1 0.000044517 -0.000006652 -0.000021667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235102 RMS 0.000098822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000203445 RMS 0.000048345 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= -5.25D-06 DEPred=-2.58D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6536D-01 1.1820D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01749 Eigenvalues --- 0.03144 0.03198 0.03198 0.03297 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09187 0.09338 Eigenvalues --- 0.12843 0.12913 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16211 0.21781 0.21943 Eigenvalues --- 0.22000 0.22075 0.27514 0.31465 0.32624 Eigenvalues --- 0.35124 0.35330 0.35426 0.35461 0.36367 Eigenvalues --- 0.36417 0.36649 0.36708 0.36807 0.37821 Eigenvalues --- 0.62899 0.68574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.49647662D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50504 -0.45732 -0.16128 0.11357 Iteration 1 RMS(Cart)= 0.00315526 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R3 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R4 2.84177 0.00020 0.00065 0.00013 0.00078 2.84254 R5 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84177 0.00020 0.00064 0.00013 0.00078 2.84254 R8 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R10 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51995 0.00006 0.00032 -0.00029 0.00003 2.51999 R12 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R13 2.05372 0.00004 0.00004 0.00007 0.00012 2.05384 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00007 0.00012 2.05384 A1 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A2 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A3 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A4 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A5 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A6 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A7 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A8 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A9 1.96671 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A10 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A11 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A12 1.91545 -0.00001 -0.00030 0.00008 -0.00022 1.91523 A13 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A14 2.18665 0.00000 0.00010 -0.00010 0.00000 2.18665 A15 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A16 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01985 A17 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A18 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A19 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A20 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A21 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 -1.11895 0.00004 0.00049 0.00032 0.00082 -1.11813 D2 -3.14158 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D3 1.00322 0.00002 0.00029 0.00000 0.00029 1.00351 D4 -3.14158 0.00000 -0.00002 0.00000 -0.00001 -3.14159 D5 1.11898 -0.00004 -0.00052 -0.00032 -0.00085 1.11814 D6 -1.01941 -0.00002 -0.00022 -0.00032 -0.00054 -1.01995 D7 1.01945 0.00002 0.00019 0.00032 0.00050 1.01995 D8 -1.00318 -0.00002 -0.00032 -0.00001 -0.00033 -1.00351 D9 -3.14157 0.00000 -0.00002 -0.00001 -0.00002 3.14159 D10 -3.08241 -0.00003 -0.00450 -0.00150 -0.00600 -3.08841 D11 0.07308 -0.00002 -0.00537 -0.00059 -0.00595 0.06712 D12 -1.04219 -0.00001 -0.00440 -0.00130 -0.00570 -1.04789 D13 2.11330 0.00000 -0.00527 -0.00039 -0.00565 2.10765 D14 1.06378 -0.00002 -0.00445 -0.00143 -0.00588 1.05790 D15 -2.06392 -0.00001 -0.00531 -0.00052 -0.00583 -2.06975 D16 -1.06380 0.00002 0.00446 0.00145 0.00591 -1.05789 D17 2.06390 0.00001 0.00534 0.00051 0.00586 2.06976 D18 1.04218 0.00001 0.00442 0.00131 0.00573 1.04790 D19 -2.11331 0.00000 0.00530 0.00038 0.00567 -2.10764 D20 3.08240 0.00003 0.00452 0.00151 0.00603 3.08843 D21 -0.07309 0.00002 0.00540 0.00058 0.00597 -0.06711 D22 0.01332 -0.00001 -0.00094 0.00017 -0.00078 0.01254 D23 -3.13416 0.00002 -0.00084 0.00102 0.00018 -3.13398 D24 3.14062 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D25 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D26 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01254 D27 3.13416 -0.00002 0.00083 -0.00100 -0.00017 3.13399 D28 -3.14061 0.00002 0.00005 0.00078 0.00083 -3.13978 D29 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008333 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-7.932851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559521 -0.179044 0.503995 2 1 0 0.668458 -1.270081 0.561446 3 1 0 0.243995 0.159191 1.501693 4 6 0 -0.559535 0.179030 -0.503999 5 1 0 -0.244008 -0.159205 -1.501696 6 1 0 -0.668471 1.270068 -0.561450 7 6 0 -1.881200 -0.445390 -0.149109 8 1 0 -1.896349 -1.536668 -0.116582 9 6 0 1.881186 0.445377 0.149104 10 1 0 1.896336 1.536656 0.116590 11 6 0 -2.998345 0.225053 0.135085 12 1 0 -3.031780 1.312905 0.117514 13 1 0 -3.923604 -0.284121 0.391742 14 6 0 2.998329 -0.225064 -0.135102 15 1 0 3.031763 -1.312916 -0.117540 16 1 0 3.923587 0.284112 -0.391757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762683 0.000000 4 C 1.548081 2.177857 2.160753 0.000000 5 H 2.160752 2.514597 3.059391 1.099709 0.000000 6 H 2.177858 3.082310 2.514598 1.097967 1.762683 7 C 2.540592 2.772320 2.758101 1.504209 2.142846 8 H 2.873945 2.666276 3.174244 2.209250 2.558550 9 C 1.504209 2.140918 2.142847 2.540590 2.758099 10 H 2.209249 3.095699 2.558545 2.873948 3.174250 11 C 3.599695 3.982795 3.519194 2.521575 3.226930 12 H 3.908033 4.534386 3.738678 2.789973 3.544097 13 H 4.485761 4.699782 4.335597 3.511954 4.140064 14 C 2.521576 2.646798 3.226934 3.599690 3.519185 15 H 2.789974 2.459282 3.544103 3.908027 3.738665 16 H 3.511954 3.730948 4.140067 4.485757 4.335590 6 7 8 9 10 6 H 0.000000 7 C 2.140918 0.000000 8 H 3.095700 1.091868 0.000000 9 C 2.772319 3.877878 4.274209 0.000000 10 H 2.666279 4.274211 4.887141 1.091868 0.000000 11 C 2.646796 1.333519 2.093178 4.884523 5.067400 12 H 2.459280 2.118141 3.076373 4.989071 4.933193 13 H 3.730947 2.118948 2.436602 5.855478 6.104313 14 C 3.982790 4.884520 5.067398 1.333519 2.093178 15 H 4.534379 4.989069 4.933189 2.118141 3.076373 16 H 4.699777 5.855476 6.104311 2.118948 2.436602 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086846 1.849606 0.000000 14 C 6.019610 6.228272 6.942204 0.000000 15 H 6.228272 6.611864 7.049462 1.088507 0.000000 16 H 6.942204 7.049461 7.906652 1.086846 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560299 0.212141 -0.490105 2 1 0 0.673514 1.304071 -0.470042 3 1 0 0.243599 -0.053240 -1.509239 4 6 0 -0.560298 -0.212140 0.490100 5 1 0 -0.243597 0.053242 1.509233 6 1 0 -0.673513 -1.304070 0.470038 7 6 0 -1.879457 0.441048 0.180565 8 1 0 -1.890329 1.531936 0.225522 9 6 0 1.879457 -0.441047 -0.180568 10 1 0 1.890331 -1.531934 -0.225538 11 6 0 -2.999176 -0.203171 -0.150320 12 1 0 -3.036871 -1.289390 -0.209946 13 1 0 -3.922396 0.326543 -0.370096 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.036869 1.289388 0.209964 16 1 0 3.922394 -0.326546 0.370102 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773051 1.3347692 1.3143451 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859747365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4442D-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 -0.000014335 -0.000016360 0.000037092 2 1 0.000000645 0.000003804 -0.000009138 3 1 -0.000008760 -0.000003799 -0.000002271 4 6 0.000014308 0.000016253 -0.000037314 5 1 0.000008826 0.000003821 0.000002237 6 1 -0.000000666 -0.000003862 0.000009143 7 6 -0.000021857 0.000006899 0.000028087 8 1 0.000008718 -0.000001536 -0.000017418 9 6 0.000021833 -0.000006712 -0.000027685 10 1 -0.000008663 0.000001514 0.000017222 11 6 0.000014738 -0.000013667 0.000005977 12 1 -0.000002480 0.000005809 -0.000005403 13 1 -0.000009737 0.000007553 -0.000010201 14 6 -0.000014709 0.000013666 -0.000005694 15 1 0.000002436 -0.000005813 0.000005289 16 1 0.000009703 -0.000007571 0.000010077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037314 RMS 0.000013678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015803 RMS 0.000006648 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= -1.56D-06 DEPred=-7.93D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6536D-01 6.1490D-02 Trust test= 1.97D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01764 Eigenvalues --- 0.03144 0.03198 0.03198 0.03338 0.04028 Eigenvalues --- 0.04033 0.04856 0.05392 0.09210 0.09337 Eigenvalues --- 0.12842 0.12935 0.14612 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21605 0.21944 Eigenvalues --- 0.22000 0.22055 0.27225 0.30196 0.31465 Eigenvalues --- 0.35061 0.35330 0.35424 0.35426 0.36367 Eigenvalues --- 0.36423 0.36649 0.36709 0.36807 0.37873 Eigenvalues --- 0.62899 0.68087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.19538583D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90304 0.19963 -0.13785 0.03091 0.00428 Iteration 1 RMS(Cart)= 0.00008850 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 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R2 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R3 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R4 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R7 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R12 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R13 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A2 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A3 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A4 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A5 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A6 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A7 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A12 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A13 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A14 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A17 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A18 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A19 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A20 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A21 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -1.11813 0.00000 0.00011 -0.00003 0.00009 -1.11805 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.00351 0.00001 0.00007 0.00005 0.00012 1.00362 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D6 -1.01995 0.00000 -0.00005 0.00007 0.00003 -1.01992 D7 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D8 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08841 0.00000 0.00022 -0.00004 0.00018 -3.08824 D11 0.06712 -0.00001 0.00006 -0.00009 -0.00003 0.06709 D12 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D13 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D14 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D15 -2.06975 0.00000 0.00013 -0.00004 0.00008 -2.06966 D16 -1.05789 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D17 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D18 1.04790 -0.00001 -0.00034 0.00002 -0.00033 1.04758 D19 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D20 3.08843 0.00000 -0.00022 0.00004 -0.00018 3.08824 D21 -0.06711 0.00001 -0.00006 0.00008 0.00003 -0.06709 D22 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D23 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D24 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D25 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 D26 -0.01254 0.00000 0.00000 -0.00005 -0.00005 -0.01259 D27 3.13399 0.00001 0.00017 0.00004 0.00021 3.13420 D28 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D29 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.687592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6558 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.611 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7346 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1907 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7836 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1907 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.611 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6751 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6558 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7836 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7346 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7287 -DE/DX = 0.0 ! ! A14 A(4,7,11) 125.2857 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9809 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7286 -DE/DX = 0.0 ! ! A17 A(1,9,14) 125.2858 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9809 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.6515 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.869 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4789 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9999 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4968 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0645 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4388 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.4388 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.4968 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -176.9531 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 3.8458 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -60.0397 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 120.7592 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 60.6132 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -118.5879 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6124 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 118.5885 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 60.0404 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -120.7587 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 176.9538 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -3.8453 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 0.7186 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.5641 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.8957 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.387 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -0.7187 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 179.5642 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.896 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559521 -0.179044 0.503995 2 1 0 0.668458 -1.270081 0.561446 3 1 0 0.243995 0.159191 1.501693 4 6 0 -0.559535 0.179030 -0.503999 5 1 0 -0.244008 -0.159205 -1.501696 6 1 0 -0.668471 1.270068 -0.561450 7 6 0 -1.881200 -0.445390 -0.149109 8 1 0 -1.896349 -1.536668 -0.116582 9 6 0 1.881186 0.445377 0.149104 10 1 0 1.896336 1.536656 0.116590 11 6 0 -2.998345 0.225053 0.135085 12 1 0 -3.031780 1.312905 0.117514 13 1 0 -3.923604 -0.284121 0.391742 14 6 0 2.998329 -0.225064 -0.135102 15 1 0 3.031763 -1.312916 -0.117540 16 1 0 3.923587 0.284112 -0.391757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097967 0.000000 3 H 1.099709 1.762683 0.000000 4 C 1.548081 2.177857 2.160753 0.000000 5 H 2.160752 2.514597 3.059391 1.099709 0.000000 6 H 2.177858 3.082310 2.514598 1.097967 1.762683 7 C 2.540592 2.772320 2.758101 1.504209 2.142846 8 H 2.873945 2.666276 3.174244 2.209250 2.558550 9 C 1.504209 2.140918 2.142847 2.540590 2.758099 10 H 2.209249 3.095699 2.558545 2.873948 3.174250 11 C 3.599695 3.982795 3.519194 2.521575 3.226930 12 H 3.908033 4.534386 3.738678 2.789973 3.544097 13 H 4.485761 4.699782 4.335597 3.511954 4.140064 14 C 2.521576 2.646798 3.226934 3.599690 3.519185 15 H 2.789974 2.459282 3.544103 3.908027 3.738665 16 H 3.511954 3.730948 4.140067 4.485757 4.335590 6 7 8 9 10 6 H 0.000000 7 C 2.140918 0.000000 8 H 3.095700 1.091868 0.000000 9 C 2.772319 3.877878 4.274209 0.000000 10 H 2.666279 4.274211 4.887141 1.091868 0.000000 11 C 2.646796 1.333519 2.093178 4.884523 5.067400 12 H 2.459280 2.118141 3.076373 4.989071 4.933193 13 H 3.730947 2.118948 2.436602 5.855478 6.104313 14 C 3.982790 4.884520 5.067398 1.333519 2.093178 15 H 4.534379 4.989069 4.933189 2.118141 3.076373 16 H 4.699777 5.855476 6.104311 2.118948 2.436602 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086846 1.849606 0.000000 14 C 6.019610 6.228272 6.942204 0.000000 15 H 6.228272 6.611864 7.049462 1.088507 0.000000 16 H 6.942204 7.049461 7.906652 1.086846 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560299 0.212141 -0.490105 2 1 0 0.673514 1.304071 -0.470042 3 1 0 0.243599 -0.053240 -1.509239 4 6 0 -0.560298 -0.212140 0.490100 5 1 0 -0.243597 0.053242 1.509233 6 1 0 -0.673513 -1.304070 0.470038 7 6 0 -1.879457 0.441048 0.180565 8 1 0 -1.890329 1.531936 0.225522 9 6 0 1.879457 -0.441047 -0.180568 10 1 0 1.890331 -1.531934 -0.225538 11 6 0 -2.999176 -0.203171 -0.150320 12 1 0 -3.036871 -1.289390 -0.209946 13 1 0 -3.922396 0.326543 -0.370096 14 6 0 2.999174 0.203169 0.150329 15 1 0 3.036869 1.289388 0.209964 16 1 0 3.922394 -0.326546 0.370102 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773051 1.3347692 1.3143451 ********************************************************************** 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 -0.76793 -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 0.18827 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 5.054532 0.367802 0.363104 0.351929 -0.044004 -0.038447 2 H 0.367802 0.597703 -0.035495 -0.038447 -0.004591 0.005350 3 H 0.363104 -0.035495 0.596271 -0.044004 0.006301 -0.004591 4 C 0.351929 -0.038447 -0.044004 5.054532 0.363104 0.367802 5 H -0.044004 -0.004591 0.006301 0.363104 0.596271 -0.035495 6 H -0.038447 0.005350 -0.004591 0.367802 -0.035495 0.597703 7 C -0.041030 -0.002065 0.000502 0.388361 -0.032391 -0.037947 8 H -0.002107 0.004042 -0.000168 -0.056899 -0.001951 0.005400 9 C 0.388361 -0.037947 -0.032391 -0.041030 0.000502 -0.002065 10 H -0.056899 0.005400 -0.001951 -0.002107 -0.000168 0.004042 11 C -0.001595 0.000082 0.001651 -0.032343 0.000816 -0.006775 12 H 0.000191 0.000020 0.000066 -0.012413 0.000154 0.007093 13 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 14 C -0.032343 -0.006775 0.000816 -0.001595 0.001651 0.000082 15 H -0.012413 0.007093 0.000154 0.000191 0.000066 0.000020 16 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C -0.041030 -0.002107 0.388361 -0.056899 -0.001595 0.000191 2 H -0.002065 0.004042 -0.037947 0.005400 0.000082 0.000020 3 H 0.000502 -0.000168 -0.032391 -0.001951 0.001651 0.000066 4 C 0.388361 -0.056899 -0.041030 -0.002107 -0.032343 -0.012413 5 H -0.032391 -0.001951 0.000502 -0.000168 0.000816 0.000154 6 H -0.037947 0.005400 -0.002065 0.004042 -0.006775 0.007093 7 C 4.770391 0.367101 0.003959 0.000030 0.684987 -0.035268 8 H 0.367101 0.610143 0.000030 0.000006 -0.047489 0.006120 9 C 0.003959 0.000030 4.770391 0.367101 -0.000045 -0.000008 10 H 0.000030 0.000006 0.367101 0.610143 0.000000 0.000000 11 C 0.684987 -0.047489 -0.000045 0.000000 5.007050 0.368717 12 H -0.035268 0.006120 -0.000008 0.000000 0.368717 0.574892 13 H -0.024702 -0.008201 0.000002 0.000000 0.365379 -0.043773 14 C -0.000045 0.000000 0.684987 -0.047489 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035268 0.006120 0.000000 0.000000 16 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032343 -0.012413 0.004904 2 H 0.000005 -0.006775 0.007093 0.000054 3 H -0.000051 0.000816 0.000154 -0.000207 4 C 0.004904 -0.001595 0.000191 -0.000103 5 H -0.000207 0.001651 0.000066 -0.000051 6 H 0.000054 0.000082 0.000020 0.000005 7 C -0.024702 -0.000045 -0.000008 0.000002 8 H -0.008201 0.000000 0.000000 0.000000 9 C 0.000002 0.684987 -0.035268 -0.024702 10 H 0.000000 -0.047489 0.006120 -0.008201 11 C 0.365379 -0.000001 0.000000 0.000000 12 H -0.043773 0.000000 0.000000 0.000000 13 H 0.568439 0.000000 0.000000 0.000000 14 C 0.000000 5.007050 0.368717 0.365379 15 H 0.000000 0.368717 0.574892 -0.043773 16 H 0.000000 0.365379 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.301883 2 H 0.137768 3 H 0.149993 4 C -0.301883 5 H 0.149994 6 H 0.137768 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 H 0.134209 13 H 0.138254 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 4 C -0.014121 7 C 0.082093 9 C 0.082093 11 C -0.067972 14 C -0.067972 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= 0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4381 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= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5344 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2917 XXXZ= 27.3126 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3392 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859747365D+02 E-N=-9.649385336079D+02 KE= 2.322230992088D+02 1|1|UNPC-CHWS-LAP69|FOpt|RB3LYP|6-31G(d)|C6H10|MTS110|23-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||MS_15_hexadiene_DFT_anti2_react ||0,1|C,0.5595212605,-0.1790435473,0.5039954471|H,0.6684581626,-1.2700 81482,0.5614460701|H,0.24399525,0.1591907365,1.5016934047|C,-0.5595346 149,0.1790297633,-0.5039985167|H,-0.2440079869,-0.1592052589,-1.501696 0308|H,-0.6684710596,1.2700677539,-0.5614502851|C,-1.8811998185,-0.445 3899965,-0.1491091674|H,-1.8963489544,-1.5366682173,-0.1165820137|C,1. 8811856239,0.4453769309,0.1491040724|H,1.8963359245,1.5366555542,0.116 5896873|C,-2.9983451839,0.2250526936,0.1350845236|H,-3.031779911,1.312 9045902,0.1175139157|H,-3.9236035261,-0.284121231,0.3917415114|C,2.998 3288184,-0.2250640625,-0.1351021179|H,3.0317634289,-1.3129161045,-0.11 75400916|H,3.9235867264,0.2841117873,-0.3917568792||Version=EM64W-G09R evC.01|State=1-A|HF=-234.6117103|RMSD=4.442e-009|RMSF=1.368e-005|Dipol e=0.0000009,0.,0.0000021|Quadrupole=-0.1052894,1.8402257,-1.7349364,0. 063558,-0.8555575,0.0769003|PG=C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 5 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:19:46 2012.