Entering Link 1 = C:\G09W\l1.exe PID= 2188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\APP_3_OPT_2_SL2010 . chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5439 0.16969 0.52745 C 0.54393 -0.16975 -0.52746 C 1.87021 0.45416 -0.16909 C 2.9563 -0.21892 0.14655 C -2.95632 0.21898 -0.1465 C -1.87024 -0.45415 0.16907 H -0.21006 -0.19776 1.49284 H 0.64947 -1.24675 -0.60266 H 1.89027 1.5309 -0.16546 H 3.87297 0.27462 0.40786 H -3.87297 -0.27452 -0.40792 H -1.89033 -1.53089 0.16534 H -2.97496 1.29344 -0.15379 H 2.97499 -1.29338 0.15384 H 0.21008 0.19763 -1.49287 H -0.64936 1.24669 0.60272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 estimate D2E/DX2 ! ! R2 R(1,6) 1.5089 estimate D2E/DX2 ! ! R3 R(1,7) 1.0856 estimate D2E/DX2 ! ! R4 R(1,16) 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.5089 estimate D2E/DX2 ! ! R6 R(2,8) 1.0848 estimate D2E/DX2 ! ! R7 R(2,15) 1.0856 estimate D2E/DX2 ! ! R8 R(3,4) 1.3162 estimate D2E/DX2 ! ! R9 R(3,9) 1.0769 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,14) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,13) 1.0747 estimate D2E/DX2 ! ! R15 R(6,12) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3487 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.343 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4059 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9743 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9685 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.7138 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3473 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4064 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.3444 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.967 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.9746 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.7144 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.8083 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5052 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6785 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8679 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8228 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3091 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8678 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8229 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3091 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8095 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5044 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6782 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9966 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -58.2407 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 58.9325 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -58.9399 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 62.8228 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 179.996 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 58.2315 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 179.9942 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -62.8326 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -114.6686 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 64.2967 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 125.2268 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -55.8079 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 6.7693 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -174.2654 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 114.6661 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -64.3004 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -6.7706 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 174.2629 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -125.2282 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 55.8053 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.1044 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 1.0904 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.178 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9832 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.0979 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1728 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -1.0859 estimate D2E/DX2 ! ! D29 D(13,5,6,12) 179.989 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 -0.543899 0.169688 0.527454 2 6 0 0.543928 -0.169750 -0.527460 3 6 0 1.870213 0.454164 -0.169093 4 6 0 2.956299 -0.218921 0.146545 5 6 0 -2.956316 0.218977 -0.146497 6 6 0 -1.870241 -0.454153 0.169067 7 1 0 -0.210058 -0.197760 1.492839 8 1 0 0.649467 -1.246747 -0.602655 9 1 0 1.890271 1.530901 -0.165458 10 1 0 3.872966 0.274616 0.407860 11 1 0 -3.872970 -0.274523 -0.407922 12 1 0 -1.890326 -1.530892 0.165335 13 1 0 -2.974962 1.293441 -0.153785 14 1 0 2.974988 -1.293382 0.153839 15 1 0 0.210079 0.197625 -1.492865 16 1 0 -0.649358 1.246687 0.602717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552879 0.000000 3 C 2.528644 1.508882 0.000000 4 C 3.542244 2.505241 1.316151 0.000000 5 C 2.505273 3.542309 4.832308 5.936046 0.000000 6 C 1.508908 2.528686 3.863986 4.832321 1.316146 7 H 1.085558 2.156592 2.741268 3.440751 3.225372 8 H 2.169691 1.084765 2.138058 2.634236 3.918940 9 H 2.873710 2.199067 1.076930 2.072592 5.021046 10 H 4.419729 3.486370 2.091921 1.073379 6.851970 11 H 3.486398 4.419758 5.794150 6.851966 1.073379 12 H 2.199084 2.873720 4.265435 5.021094 2.072587 13 H 2.763507 3.829249 4.917350 6.128400 1.074651 14 H 3.829195 2.763471 2.092542 1.074649 6.128442 15 H 2.156607 1.085554 2.138745 3.225353 3.440817 16 H 1.084764 2.169684 2.751731 3.918783 2.634305 6 7 8 9 10 6 C 0.000000 7 H 2.138766 0.000000 8 H 2.751852 2.496047 0.000000 9 H 4.265418 3.185843 3.073445 0.000000 10 H 5.794183 4.251047 3.704947 2.416200 0.000000 11 H 2.091915 4.127434 4.629857 6.044278 7.808110 12 H 1.076933 2.522460 2.668538 4.876157 6.044353 13 H 2.092540 3.546794 4.448654 4.871038 6.946046 14 H 4.917397 3.624614 2.445917 3.042226 1.824694 15 H 2.741271 3.040933 1.752640 2.522435 4.127399 16 H 2.138098 1.752635 3.058935 2.668442 4.629720 11 12 13 14 15 11 H 0.000000 12 H 2.416189 0.000000 13 H 1.824697 3.042225 0.000000 14 H 6.946091 4.871121 6.495244 0.000000 15 H 4.251037 3.185765 3.624697 3.546754 0.000000 16 H 3.705017 3.073475 2.445999 4.448520 2.496122 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 0.543899 0.169688 -0.527454 2 6 0 -0.543928 -0.169750 0.527460 3 6 0 -1.870213 0.454164 0.169093 4 6 0 -2.956299 -0.218921 -0.146545 5 6 0 2.956316 0.218977 0.146497 6 6 0 1.870241 -0.454153 -0.169067 7 1 0 0.210058 -0.197760 -1.492839 8 1 0 -0.649467 -1.246747 0.602655 9 1 0 -1.890271 1.530901 0.165458 10 1 0 -3.872966 0.274616 -0.407860 11 1 0 3.872970 -0.274523 0.407922 12 1 0 1.890326 -1.530892 -0.165335 13 1 0 2.974962 1.293441 0.153785 14 1 0 -2.974988 -1.293382 -0.153839 15 1 0 -0.210079 0.197625 1.492865 16 1 0 0.649358 1.246687 -0.602717 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046349 1.3638581 1.3466369 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 213.0942996833 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) = -234.609548483 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24097 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58117 0.60414 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70103 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00197 1.11372 Alpha virt. eigenvalues -- 1.18440 1.19745 1.31240 1.32492 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47138 1.49152 1.60031 1.61916 Alpha virt. eigenvalues -- 1.68263 1.71869 1.75974 1.84558 1.91064 Alpha virt. eigenvalues -- 1.92666 1.95281 2.00601 2.00713 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14554 2.21388 2.25219 2.26405 Alpha virt. eigenvalues -- 2.37024 2.38052 2.43404 2.47892 2.51595 Alpha virt. eigenvalues -- 2.61159 2.64064 2.79176 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11922 4.14380 4.19008 4.33368 Alpha virt. eigenvalues -- 4.40023 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051650 0.355109 -0.043176 -0.002432 -0.032577 0.389216 2 C 0.355109 5.051641 0.389225 -0.032578 -0.002432 -0.043171 3 C -0.043176 0.389225 4.758309 0.696100 -0.000024 0.004243 4 C -0.002432 -0.032578 0.696100 4.993761 -0.000002 -0.000024 5 C -0.032577 -0.002432 -0.000024 -0.000002 4.993757 0.696102 6 C 0.389216 -0.043171 0.004243 -0.000024 0.696102 4.758308 7 H 0.364675 -0.043128 0.000365 0.002029 0.001488 -0.031321 8 H -0.038299 0.369318 -0.037337 -0.007221 0.000078 -0.002160 9 H -0.001889 -0.057387 0.368939 -0.049094 0.000001 0.000007 10 H -0.000113 0.005339 -0.024941 0.366701 0.000000 0.000002 11 H 0.005339 -0.000113 0.000002 0.000000 0.366701 -0.024940 12 H -0.057385 -0.001888 0.000007 0.000001 -0.049095 0.368938 13 H -0.013611 0.000233 -0.000013 0.000000 0.370517 -0.035489 14 H 0.000233 -0.013612 -0.035489 0.370518 0.000000 -0.000013 15 H -0.043128 0.364677 -0.031322 0.001488 0.002029 0.000365 16 H 0.369319 -0.038302 -0.002161 0.000078 -0.007220 -0.037335 7 8 9 10 11 12 1 C 0.364675 -0.038299 -0.001889 -0.000113 0.005339 -0.057385 2 C -0.043128 0.369318 -0.057387 0.005339 -0.000113 -0.001888 3 C 0.000365 -0.037337 0.368939 -0.024941 0.000002 0.000007 4 C 0.002029 -0.007221 -0.049094 0.366701 0.000000 0.000001 5 C 0.001488 0.000078 0.000001 0.000000 0.366701 -0.049095 6 C -0.031321 -0.002160 0.000007 0.000002 -0.024940 0.368938 7 H 0.592123 -0.004714 -0.000183 -0.000066 -0.000224 -0.002379 8 H -0.004714 0.594864 0.005550 0.000047 0.000005 0.003952 9 H -0.000183 0.005550 0.610586 -0.008986 0.000000 0.000006 10 H -0.000066 0.000047 -0.008986 0.570548 0.000000 0.000000 11 H -0.000224 0.000005 0.000000 0.000000 0.570548 -0.008986 12 H -0.002379 0.003952 0.000006 0.000000 -0.008986 0.610589 13 H 0.000174 0.000025 0.000000 0.000000 -0.045749 0.006652 14 H 0.000100 0.007240 0.006652 -0.045748 0.000000 0.000000 15 H 0.006382 -0.035781 -0.002379 -0.000224 -0.000066 -0.000183 16 H -0.035781 0.005536 0.003953 0.000005 0.000047 0.005549 13 14 15 16 1 C -0.013611 0.000233 -0.043128 0.369319 2 C 0.000233 -0.013612 0.364677 -0.038302 3 C -0.000013 -0.035489 -0.031322 -0.002161 4 C 0.000000 0.370518 0.001488 0.000078 5 C 0.370517 0.000000 0.002029 -0.007220 6 C -0.035489 -0.000013 0.000365 -0.037335 7 H 0.000174 0.000100 0.006382 -0.035781 8 H 0.000025 0.007240 -0.035781 0.005536 9 H 0.000000 0.006652 -0.002379 0.003953 10 H 0.000000 -0.045748 -0.000224 0.000005 11 H -0.045749 0.000000 -0.000066 0.000047 12 H 0.006652 0.000000 -0.000183 0.005549 13 H 0.575950 0.000000 0.000100 0.007239 14 H 0.000000 0.575949 0.000174 0.000025 15 H 0.000100 0.000174 0.592121 -0.004712 16 H 0.007239 0.000025 -0.004712 0.594862 Mulliken atomic charges: 1 1 C -0.302933 2 C -0.302932 3 C -0.042728 4 C -0.339324 5 C -0.339323 6 C -0.042729 7 H 0.150459 8 H 0.138896 9 H 0.124224 10 H 0.137435 11 H 0.137435 12 H 0.124223 13 H 0.133970 14 H 0.133970 15 H 0.150460 16 H 0.138896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013577 2 C -0.013576 3 C 0.081496 4 C -0.067919 5 C -0.067918 6 C 0.081494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4337 YY= -35.6270 ZZ= -40.3327 XY= -0.1194 XZ= 1.2068 YZ= 0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3025 YY= 2.5042 ZZ= -2.2016 XY= -0.1194 XZ= 1.2068 YZ= 0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0001 ZZZ= 0.0004 XYY= -0.0001 XXY= 0.0000 XXZ= 0.0014 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9497 YYYY= -98.7769 ZZZZ= -86.3377 XXXY= -6.2948 XXXZ= 27.8202 YYYX= 0.9405 YYYZ= 0.2305 ZZZX= -0.1001 ZZZY= 1.1443 XXYY= -182.6365 XXZZ= -209.6617 YYZZ= -33.1649 XXYZ= -1.1659 YYXZ= 0.2582 ZZXY= -0.1618 N-N= 2.130942996833D+02 E-N=-9.683890541397D+02 KE= 2.325011531186D+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 -0.003601019 -0.008505921 -0.012525033 2 6 0.003590752 0.008499284 0.012526927 3 6 -0.019003237 -0.001577321 -0.007182782 4 6 0.010353895 -0.004736035 0.002938260 5 6 -0.010353225 0.004742688 -0.002948081 6 6 0.019020241 0.001574977 0.007185642 7 1 0.002844302 -0.002117371 0.007752451 8 1 0.000985000 -0.008110386 -0.001377605 9 1 0.000418666 0.010244110 0.000320307 10 1 0.008664118 0.004422542 0.002537784 11 1 -0.008665629 -0.004422117 -0.002534153 12 1 -0.000418628 -0.010241984 -0.000319775 13 1 -0.000128061 0.010014028 0.000024708 14 1 0.000127103 -0.010015508 -0.000020699 15 1 -0.002846269 0.002118222 -0.007754871 16 1 -0.000988008 0.008110796 0.001376921 ------------------------------------------------------------------- Cartesian Forces: Max 0.019020241 RMS 0.007199301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022395395 RMS 0.005333040 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27408 0.31460 0.31463 Eigenvalues --- 0.35331 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36648 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62901 RFO step: Lambda=-4.26630295D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02354215 RMS(Int)= 0.00008666 Iteration 2 RMS(Cart)= 0.00008920 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93452 0.00006 0.00000 0.00020 0.00020 2.93472 R2 2.85142 -0.00054 0.00000 -0.00169 -0.00169 2.84973 R3 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R4 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R5 2.85137 -0.00052 0.00000 -0.00164 -0.00164 2.84973 R6 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R7 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R8 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R9 2.03510 0.01025 0.00000 0.02786 0.02786 2.06297 R10 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R11 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R12 2.48716 0.02240 0.00000 0.03536 0.03536 2.52252 R13 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R14 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R15 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 A1 1.94340 0.00304 0.00000 0.01631 0.01627 1.95967 A2 1.89094 -0.00107 0.00000 -0.00498 -0.00500 1.88594 A3 1.90949 -0.00025 0.00000 0.00228 0.00226 1.91175 A4 1.91941 -0.00055 0.00000 -0.00058 -0.00059 1.91882 A5 1.91931 -0.00120 0.00000 -0.00430 -0.00436 1.91495 A6 1.87996 -0.00007 0.00000 -0.00957 -0.00959 1.87037 A7 1.94338 0.00305 0.00000 0.01633 0.01629 1.95967 A8 1.90950 -0.00025 0.00000 0.00227 0.00225 1.91175 A9 1.89097 -0.00107 0.00000 -0.00500 -0.00502 1.88595 A10 1.91929 -0.00120 0.00000 -0.00427 -0.00434 1.91495 A11 1.91942 -0.00055 0.00000 -0.00059 -0.00059 1.91883 A12 1.87997 -0.00007 0.00000 -0.00958 -0.00960 1.87037 A13 2.17832 0.00157 0.00000 0.00700 0.00700 2.18531 A14 2.01595 -0.00049 0.00000 -0.00169 -0.00169 2.01425 A15 2.08878 -0.00109 0.00000 -0.00536 -0.00536 2.08343 A16 2.12700 0.00035 0.00000 0.00213 0.00213 2.12913 A17 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12471 A18 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A19 2.12699 0.00035 0.00000 0.00213 0.00213 2.12913 A20 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A21 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A22 2.17834 0.00157 0.00000 0.00698 0.00698 2.18532 A23 2.01593 -0.00048 0.00000 -0.00169 -0.00169 2.01425 A24 2.08878 -0.00108 0.00000 -0.00534 -0.00534 2.08343 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.01649 0.00032 0.00000 0.00689 0.00693 -1.00956 D3 1.02857 -0.00050 0.00000 -0.00614 -0.00612 1.02245 D4 -1.02869 0.00050 0.00000 0.00617 0.00615 -1.02255 D5 1.09647 0.00083 0.00000 0.01306 0.01307 1.10953 D6 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D7 1.01633 -0.00032 0.00000 -0.00683 -0.00687 1.00946 D8 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D9 -1.09664 -0.00082 0.00000 -0.01298 -0.01300 -1.10963 D10 -2.00134 -0.00029 0.00000 -0.01139 -0.01138 -2.01272 D11 1.12219 -0.00036 0.00000 -0.01454 -0.01452 1.10766 D12 2.18562 -0.00055 0.00000 -0.01531 -0.01531 2.17031 D13 -0.97403 -0.00062 0.00000 -0.01846 -0.01846 -0.99249 D14 0.11815 0.00060 0.00000 -0.00059 -0.00060 0.11754 D15 -3.04150 0.00053 0.00000 -0.00374 -0.00375 -3.04526 D16 2.00130 0.00029 0.00000 0.01138 0.01137 2.01267 D17 -1.12225 0.00036 0.00000 0.01458 0.01456 -1.10769 D18 -0.11817 -0.00060 0.00000 0.00057 0.00058 -0.11759 D19 3.04146 -0.00053 0.00000 0.00376 0.00377 3.04524 D20 -2.18564 0.00055 0.00000 0.01528 0.01529 -2.17036 D21 0.97399 0.00062 0.00000 0.01848 0.01849 0.99247 D22 -3.12596 0.00009 0.00000 0.00330 0.00330 -3.12266 D23 0.01903 0.00009 0.00000 0.00331 0.00331 0.02234 D24 -0.00311 0.00003 0.00000 0.00003 0.00003 -0.00308 D25 -3.14130 0.00003 0.00000 0.00004 0.00004 -3.14126 D26 3.12585 -0.00009 0.00000 -0.00316 -0.00316 3.12269 D27 0.00302 -0.00002 0.00000 0.00006 0.00006 0.00308 D28 -0.01895 -0.00010 0.00000 -0.00339 -0.00339 -0.02234 D29 3.14140 -0.00003 0.00000 -0.00016 -0.00017 3.14124 Item Value Threshold Converged? Maximum Force 0.022395 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078188 0.001800 NO RMS Displacement 0.023507 0.001200 NO Predicted change in Energy=-2.160071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551256 0.168927 0.520086 2 6 0 0.551275 -0.168981 -0.520111 3 6 0 1.879388 0.452444 -0.167899 4 6 0 2.986667 -0.223997 0.145493 5 6 0 -2.986658 0.224043 -0.145477 6 6 0 -1.879386 -0.452442 0.167845 7 1 0 -0.216444 -0.193861 1.500975 8 1 0 0.661017 -1.257643 -0.597759 9 1 0 1.898199 1.543921 -0.159098 10 1 0 3.914336 0.279281 0.408471 11 1 0 -3.914346 -0.279200 -0.408453 12 1 0 -1.898218 -1.543918 0.158988 13 1 0 -3.011194 1.312705 -0.148642 14 1 0 3.011222 -1.312659 0.148738 15 1 0 0.216444 0.193762 -1.501011 16 1 0 -0.660965 1.257590 0.597774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552986 0.000000 3 C 2.541994 1.508014 0.000000 4 C 3.579331 2.525310 1.334861 0.000000 5 C 2.525310 3.579356 4.871455 5.997167 0.000000 6 C 1.508013 2.541997 3.880712 4.871465 1.334860 7 H 1.098116 2.162129 2.755969 3.478242 3.249543 8 H 2.180432 1.096931 2.143270 2.651320 3.963014 9 H 2.889936 2.208748 1.091675 2.098350 5.060049 10 H 4.468350 3.517582 2.122075 1.087665 6.923411 11 H 3.517580 4.468376 5.844700 6.923430 1.087665 12 H 2.208741 2.889922 4.285164 5.060087 2.098353 13 H 2.794051 3.876154 4.965704 6.198574 1.088944 14 H 3.876112 2.794047 2.120588 1.088943 6.198595 15 H 2.162131 1.098116 2.146972 3.249559 3.478254 16 H 1.096931 2.180434 2.772707 3.962938 2.651318 6 7 8 9 10 6 C 0.000000 7 H 2.146969 0.000000 8 H 2.772751 2.511226 0.000000 9 H 4.285150 3.201163 3.093833 0.000000 10 H 5.844702 4.298927 3.736137 2.446683 0.000000 11 H 2.122072 4.162652 4.682641 6.096854 7.890977 12 H 1.091675 2.540068 2.684084 4.903949 6.096891 13 H 2.120589 3.577933 4.504834 4.914847 7.024337 14 H 4.965722 3.673974 2.466526 3.081173 1.848606 15 H 2.755932 3.057705 1.766375 2.540071 4.162672 16 H 2.143268 1.766375 3.082747 2.684057 4.682553 11 12 13 14 15 11 H 0.000000 12 H 2.446686 0.000000 13 H 1.848606 3.081177 0.000000 14 H 7.024385 4.914895 6.576509 0.000000 15 H 4.298930 3.201082 3.674042 3.577955 0.000000 16 H 3.736134 3.093829 2.466526 4.504749 2.511269 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 0.551493 0.169773 -0.519573 2 6 0 -0.551502 -0.169825 0.519581 3 6 0 -1.878468 0.455477 0.169919 4 6 0 -2.987119 -0.217648 -0.145754 5 6 0 2.987120 0.217696 0.145721 6 6 0 1.878477 -0.455473 -0.169882 7 1 0 0.215795 -0.188741 -1.501730 8 1 0 -0.663347 -1.258550 0.593234 9 1 0 -1.895157 1.547014 0.165148 10 1 0 -3.913856 0.288400 -0.406695 11 1 0 3.913875 -0.288317 0.406661 12 1 0 1.895186 -1.547009 -0.165055 13 1 0 3.013775 1.306290 0.152898 14 1 0 -3.013793 -1.306240 -0.153011 15 1 0 -0.215784 0.188644 1.501748 16 1 0 0.663305 1.258500 -0.593265 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8631845 1.3408575 1.3227476 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 211.4195257052 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) = -234.611612590 A.U. after 11 cycles Convg = 0.1796D-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 -0.001035078 -0.001717933 -0.002966639 2 6 0.001035199 0.001718656 0.002966285 3 6 -0.000947985 -0.001783451 -0.000350905 4 6 -0.000549239 0.000958132 -0.000243722 5 6 0.000548036 -0.000958172 0.000244368 6 6 0.000949178 0.001782254 0.000353015 7 1 -0.000043368 0.000278006 0.000766808 8 1 -0.000185648 -0.000442173 -0.000375156 9 1 0.000667602 -0.000004111 0.000372808 10 1 -0.000530424 0.000032342 -0.000320347 11 1 0.000530475 -0.000032278 0.000319685 12 1 -0.000668386 0.000004180 -0.000373746 13 1 0.000347986 -0.000287717 0.000044737 14 1 -0.000347610 0.000287549 -0.000045311 15 1 0.000043534 -0.000277632 -0.000766789 16 1 0.000185727 0.000442351 0.000374910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966639 RMS 0.000924633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973052 RMS 0.000581083 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 3.3625D-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 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27312 0.30860 0.31462 Eigenvalues --- 0.34862 0.35331 0.35392 0.35425 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37729 Eigenvalues --- 0.62901 0.67101 RFO step: Lambda=-9.80833758D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01826. Iteration 1 RMS(Cart)= 0.00876579 RMS(Int)= 0.00003351 Iteration 2 RMS(Cart)= 0.00004575 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93472 -0.00153 0.00000 -0.00546 -0.00546 2.92926 R2 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R3 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R4 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R5 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R8 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R9 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R10 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R11 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R12 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R13 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R14 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R15 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 A1 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A2 1.88594 0.00012 0.00009 0.00118 0.00127 1.88722 A3 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91206 A4 1.91882 -0.00021 0.00001 -0.00111 -0.00110 1.91772 A5 1.91495 0.00003 0.00008 0.00118 0.00126 1.91621 A6 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A7 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A8 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91206 A9 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A10 1.91495 0.00003 0.00008 0.00118 0.00126 1.91621 A11 1.91883 -0.00021 0.00001 -0.00111 -0.00110 1.91772 A12 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A13 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A14 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A15 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A16 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A17 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A18 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A19 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A20 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A21 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A22 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A23 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A24 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 D1 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D2 -1.00956 0.00022 -0.00013 0.00410 0.00397 -1.00559 D3 1.02245 -0.00005 0.00011 -0.00149 -0.00138 1.02107 D4 -1.02255 0.00005 -0.00011 0.00160 0.00149 -1.02106 D5 1.10953 0.00027 -0.00024 0.00564 0.00540 1.11494 D6 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D7 1.00946 -0.00022 0.00013 -0.00399 -0.00387 1.00560 D8 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D9 -1.10963 -0.00027 0.00024 -0.00554 -0.00530 -1.11493 D10 -2.01272 -0.00010 0.00021 -0.01741 -0.01721 -2.02993 D11 1.10766 -0.00005 0.00027 -0.01429 -0.01403 1.09364 D12 2.17031 -0.00035 0.00028 -0.02037 -0.02009 2.15021 D13 -0.99249 -0.00030 0.00034 -0.01725 -0.01691 -1.00941 D14 0.11754 0.00006 0.00001 -0.01383 -0.01382 0.10373 D15 -3.04526 0.00011 0.00007 -0.01071 -0.01064 -3.05589 D16 2.01267 0.00010 -0.00021 0.01742 0.01722 2.02989 D17 -1.10769 0.00005 -0.00027 0.01428 0.01401 -1.09368 D18 -0.11759 -0.00006 -0.00001 0.01384 0.01383 -0.10376 D19 3.04524 -0.00011 -0.00007 0.01069 0.01062 3.05585 D20 -2.17036 0.00035 -0.00028 0.02038 0.02011 -2.15025 D21 0.99247 0.00030 -0.00034 0.01724 0.01690 1.00937 D22 -3.12266 -0.00017 -0.00006 -0.00585 -0.00591 -3.12857 D23 0.02234 -0.00008 -0.00006 -0.00300 -0.00306 0.01928 D24 -0.00308 -0.00010 0.00000 -0.00248 -0.00249 -0.00557 D25 -3.14126 -0.00001 0.00000 0.00037 0.00036 -3.14090 D26 3.12269 0.00017 0.00006 0.00582 0.00588 3.12857 D27 0.00308 0.00010 0.00000 0.00249 0.00249 0.00557 D28 -0.02234 0.00008 0.00006 0.00300 0.00306 -0.01928 D29 3.14124 0.00001 0.00000 -0.00034 -0.00033 3.14091 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025256 0.001800 NO RMS Displacement 0.008767 0.001200 NO Predicted change in Energy=-5.061211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553889 0.171332 0.514324 2 6 0 0.553904 -0.171331 -0.514353 3 6 0 1.878209 0.450487 -0.161604 4 6 0 2.987720 -0.223914 0.142845 5 6 0 -2.987719 0.223907 -0.142826 6 6 0 -1.878194 -0.450490 0.161582 7 1 0 -0.225531 -0.183460 1.501536 8 1 0 0.662801 -1.261283 -0.587661 9 1 0 1.899103 1.542159 -0.145733 10 1 0 3.914923 0.281383 0.401747 11 1 0 -3.914921 -0.281395 -0.401727 12 1 0 -1.899074 -1.542162 0.145678 13 1 0 -3.013665 1.312404 -0.139399 14 1 0 3.013655 -1.312412 0.139445 15 1 0 0.225548 0.183464 -1.501566 16 1 0 -0.662789 1.261284 0.587631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550097 0.000000 3 C 2.539667 1.504950 0.000000 4 C 3.582906 2.521534 1.333612 0.000000 5 C 2.521534 3.582923 4.871236 5.999001 0.000000 6 C 1.504949 2.539669 3.876438 4.871222 1.333612 7 H 1.099220 2.161360 2.755657 3.488934 3.240302 8 H 2.178782 1.097829 2.142171 2.648588 3.966101 9 H 2.886523 2.209409 1.091987 2.094607 5.061504 10 H 4.471585 3.512925 2.119945 1.087227 6.924329 11 H 3.512925 4.471598 5.844113 6.924327 1.087227 12 H 2.209408 2.886506 4.281698 5.061476 2.094608 13 H 2.789246 3.881959 4.967275 6.201335 1.088812 14 H 3.881933 2.789246 2.118415 1.088812 6.201325 15 H 2.161361 1.099220 2.144315 3.240314 3.488967 16 H 1.097829 2.178783 2.770454 3.966089 2.648588 6 7 8 9 10 6 C 0.000000 7 H 2.144313 0.000000 8 H 2.770452 2.513082 0.000000 9 H 4.281713 3.194578 3.095647 0.000000 10 H 5.844102 4.309174 3.732967 2.439840 0.000000 11 H 2.119945 4.152541 4.685113 6.098668 7.891055 12 H 1.091987 2.546599 2.679531 4.901439 6.098644 13 H 2.118415 3.564263 4.510123 4.918142 7.025751 14 H 4.967251 3.690819 2.461262 3.077682 1.849668 15 H 2.755665 3.058877 1.764569 2.546590 4.152551 16 H 2.142171 1.764569 3.082506 2.679553 4.685105 11 12 13 14 15 11 H 0.000000 12 H 2.439841 0.000000 13 H 1.849668 3.077682 0.000000 14 H 7.025740 4.918102 6.579969 0.000000 15 H 4.309202 3.194560 3.690868 3.564281 0.000000 16 H 3.732968 3.095648 2.461261 4.510102 2.513083 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 0.554197 0.182923 -0.509993 2 6 0 -0.554202 -0.182919 0.510012 3 6 0 -1.877126 0.450626 0.173315 4 6 0 -2.988251 -0.213346 -0.147720 5 6 0 2.988260 0.213342 0.147691 6 6 0 1.877121 -0.450626 -0.173304 7 1 0 0.224840 -0.146190 -1.505731 8 1 0 -0.665611 -1.274114 0.555934 9 1 0 -1.895494 1.542398 0.184885 10 1 0 -3.914328 0.300441 -0.393623 11 1 0 3.914335 -0.300448 0.393592 12 1 0 1.895475 -1.542398 -0.184841 13 1 0 3.016728 1.301518 0.171611 14 1 0 -3.016707 -1.301522 -0.171668 15 1 0 -0.224847 0.146196 1.505750 16 1 0 0.665608 1.274118 -0.555915 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0030109 1.3411239 1.3222639 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 211.5717149811 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) = -234.611681358 A.U. after 10 cycles Convg = 0.5094D-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 -0.000111111 -0.000547692 -0.000958929 2 6 0.000111151 0.000547759 0.000959404 3 6 -0.000284440 -0.000292329 -0.000190518 4 6 0.000276403 0.000056617 -0.000120766 5 6 -0.000276563 -0.000056693 0.000120274 6 6 0.000284717 0.000292305 0.000189861 7 1 -0.000044974 0.000187795 0.000189890 8 1 -0.000016648 0.000017235 -0.000094440 9 1 0.000115797 -0.000135409 0.000179462 10 1 -0.000231371 -0.000049424 -0.000102513 11 1 0.000231342 0.000049455 0.000102693 12 1 -0.000115993 0.000135450 -0.000179157 13 1 0.000071168 -0.000189829 -0.000046743 14 1 -0.000071190 0.000189890 0.000046894 15 1 0.000045142 -0.000187816 -0.000189847 16 1 0.000016569 -0.000017314 0.000094435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959404 RMS 0.000272772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000408978 RMS 0.000141080 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= -6.88D-05 DEPred=-5.06D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.6550D-01 1.7711D-01 Trust test= 1.36D+00 RLast= 5.90D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00472 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04986 0.05406 0.09170 0.09291 Eigenvalues --- 0.12813 0.12884 0.15544 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21288 0.21948 Eigenvalues --- 0.22000 0.22036 0.27150 0.31462 0.31913 Eigenvalues --- 0.35070 0.35331 0.35425 0.35486 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36806 0.37331 Eigenvalues --- 0.62901 0.68184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.70679299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50622 -0.50622 Iteration 1 RMS(Cart)= 0.01152047 RMS(Int)= 0.00004715 Iteration 2 RMS(Cart)= 0.00006646 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92926 -0.00041 -0.00276 -0.00035 -0.00311 2.92615 R2 2.84394 -0.00030 -0.00293 0.00054 -0.00239 2.84155 R3 2.07723 0.00010 0.00106 -0.00004 0.00101 2.07824 R4 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R5 2.84394 -0.00030 -0.00293 0.00054 -0.00239 2.84155 R6 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07506 R7 2.07723 0.00010 0.00106 -0.00004 0.00101 2.07824 R8 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R9 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 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 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 A1 1.96275 0.00033 0.00156 0.00218 0.00373 1.96648 A2 1.88722 -0.00004 0.00064 -0.00019 0.00046 1.88767 A3 1.91206 -0.00003 0.00016 0.00042 0.00057 1.91263 A4 1.91772 -0.00010 -0.00056 -0.00008 -0.00064 1.91707 A5 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A6 1.86514 -0.00006 -0.00265 -0.00138 -0.00403 1.86111 A7 1.96275 0.00033 0.00156 0.00218 0.00373 1.96648 A8 1.91206 -0.00003 0.00016 0.00042 0.00057 1.91263 A9 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A10 1.91621 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A11 1.91772 -0.00010 -0.00056 -0.00008 -0.00065 1.91707 A12 1.86514 -0.00006 -0.00265 -0.00138 -0.00403 1.86111 A13 2.18543 0.00015 0.00006 0.00105 0.00111 2.18655 A14 2.01895 0.00009 0.00238 -0.00058 0.00180 2.02076 A15 2.07866 -0.00024 -0.00241 -0.00047 -0.00289 2.07577 A16 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A17 2.12310 -0.00002 -0.00082 0.00035 -0.00046 2.12264 A18 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03325 A19 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A20 2.12310 -0.00002 -0.00082 0.00035 -0.00046 2.12264 A21 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03325 A22 2.18543 0.00015 0.00006 0.00106 0.00111 2.18655 A23 2.01895 0.00009 0.00238 -0.00058 0.00180 2.02076 A24 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 D1 -3.14159 0.00000 0.00003 -0.00003 -0.00001 3.14159 D2 -1.00559 0.00005 0.00201 0.00033 0.00234 -1.00325 D3 1.02107 -0.00006 -0.00070 -0.00119 -0.00189 1.01917 D4 -1.02106 0.00006 0.00075 0.00113 0.00188 -1.01917 D5 1.11494 0.00011 0.00274 0.00149 0.00423 1.11917 D6 -3.14159 0.00000 0.00003 -0.00003 0.00000 -3.14159 D7 1.00560 -0.00005 -0.00196 -0.00039 -0.00235 1.00325 D8 -3.14159 0.00000 0.00003 -0.00003 0.00000 3.14159 D9 -1.11493 -0.00011 -0.00268 -0.00155 -0.00424 -1.11917 D10 -2.02993 -0.00009 -0.00871 -0.01290 -0.02162 -2.05154 D11 1.09364 -0.00007 -0.00710 -0.01265 -0.01975 1.07389 D12 2.15021 -0.00019 -0.01017 -0.01406 -0.02423 2.12599 D13 -1.00941 -0.00017 -0.00856 -0.01381 -0.02236 -1.03177 D14 0.10373 0.00002 -0.00699 -0.01167 -0.01867 0.08506 D15 -3.05589 0.00004 -0.00538 -0.01142 -0.01680 -3.07269 D16 2.02989 0.00009 0.00872 0.01290 0.02163 2.05152 D17 -1.09368 0.00007 0.00709 0.01268 0.01977 -1.07391 D18 -0.10376 -0.00002 0.00700 0.01167 0.01867 -0.08509 D19 3.05585 -0.00003 0.00538 0.01144 0.01681 3.07267 D20 -2.15025 0.00019 0.01018 0.01405 0.02423 -2.12602 D21 1.00937 0.00018 0.00855 0.01383 0.02238 1.03175 D22 -3.12857 -0.00004 -0.00299 0.00011 -0.00288 -3.13145 D23 0.01928 -0.00006 -0.00155 -0.00224 -0.00378 0.01550 D24 -0.00557 -0.00002 -0.00126 0.00034 -0.00093 -0.00649 D25 -3.14090 -0.00005 0.00018 -0.00201 -0.00183 3.14046 D26 3.12857 0.00004 0.00298 -0.00008 0.00289 3.13146 D27 0.00557 0.00002 0.00126 -0.00033 0.00093 0.00650 D28 -0.01928 0.00006 0.00155 0.00224 0.00378 -0.01550 D29 3.14091 0.00005 -0.00017 0.00198 0.00182 -3.14046 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031541 0.001800 NO RMS Displacement 0.011513 0.001200 NO Predicted change in Energy=-1.669960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557405 0.174892 0.508054 2 6 0 0.557419 -0.174897 -0.508074 3 6 0 1.879817 0.447573 -0.154715 4 6 0 2.993568 -0.224490 0.138422 5 6 0 -2.993562 0.224488 -0.138415 6 6 0 -1.879804 -0.447576 0.154693 7 1 0 -0.236052 -0.170151 1.501603 8 1 0 0.666271 -1.265568 -0.574124 9 1 0 1.899211 1.539019 -0.129042 10 1 0 3.919425 0.283128 0.395773 11 1 0 -3.919421 -0.283129 -0.395762 12 1 0 -1.899194 -1.539022 0.128997 13 1 0 -3.023148 1.312564 -0.127313 14 1 0 3.023149 -1.312567 0.127344 15 1 0 0.236065 0.170146 -1.501623 16 1 0 -0.666258 1.265562 0.574103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548451 0.000000 3 C 2.540407 1.503685 0.000000 4 C 3.592429 2.520960 1.333432 0.000000 5 C 2.520961 3.592439 4.878510 6.010320 0.000000 6 C 1.503685 2.540407 3.877083 4.878502 1.333432 7 H 1.099756 2.160653 2.757150 3.505947 3.232532 8 H 2.177938 1.098077 2.140899 2.647239 3.975486 9 H 2.881266 2.209430 1.091920 2.092635 5.066291 10 H 4.479546 3.511384 2.118981 1.086792 6.933844 11 H 3.511384 4.479556 5.850059 6.933846 1.086792 12 H 2.209430 2.881257 4.278782 5.066281 2.092634 13 H 2.788884 3.895892 4.978757 6.215627 1.088535 14 H 3.895875 2.788884 2.117749 1.088535 6.215624 15 H 2.160653 1.099756 2.143139 3.232539 3.505964 16 H 1.098077 2.177938 2.771783 3.975475 2.647237 6 7 8 9 10 6 C 0.000000 7 H 2.143141 0.000000 8 H 2.771783 2.514511 0.000000 9 H 4.278787 3.184276 3.095795 0.000000 10 H 5.850052 4.323924 3.731243 2.435972 0.000000 11 H 2.118982 4.144873 4.693141 6.103101 7.899031 12 H 1.091920 2.554192 2.674092 4.895794 6.103092 13 H 2.117748 3.552424 4.523076 4.927565 7.037946 14 H 4.978745 3.717001 2.459500 3.075795 1.849759 15 H 2.757148 3.059096 1.762557 2.554182 4.144878 16 H 2.140898 1.762557 3.082317 2.674102 4.693130 11 12 13 14 15 11 H 0.000000 12 H 2.435972 0.000000 13 H 1.849759 3.075795 0.000000 14 H 7.037945 4.927550 6.596505 0.000000 15 H 4.323940 3.184260 3.717031 3.552437 0.000000 16 H 3.731241 3.095795 2.459497 4.523060 2.514511 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 0.557978 0.198795 -0.498557 2 6 0 -0.557981 -0.198798 0.498566 3 6 0 -1.878404 0.445008 0.177527 4 6 0 -2.994247 -0.207755 -0.149330 5 6 0 2.994251 0.207757 0.149312 6 6 0 1.878402 -0.445008 -0.177516 7 1 0 0.235586 -0.094184 -1.508354 8 1 0 -0.670259 -1.291070 0.508990 9 1 0 -1.894371 1.536401 0.207482 10 1 0 -3.918495 0.315214 -0.380382 11 1 0 3.918502 -0.315210 0.380361 12 1 0 1.894365 -1.536402 -0.207448 13 1 0 3.027253 1.294889 0.193642 14 1 0 -3.027243 -1.294886 -0.193684 15 1 0 -0.235588 0.094182 1.508363 16 1 0 0.670256 1.291067 -0.508981 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1686940 1.3376207 1.3179272 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 211.5518608091 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) = -234.611703525 A.U. after 10 cycles Convg = 0.4026D-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 0.000339011 0.000225895 0.000258459 2 6 -0.000338830 -0.000225676 -0.000258763 3 6 0.000196737 0.000253893 0.000143673 4 6 0.000035840 -0.000157210 -0.000071183 5 6 -0.000035590 0.000157163 0.000071397 6 6 -0.000197236 -0.000253939 -0.000143371 7 1 -0.000066959 0.000007091 -0.000050835 8 1 0.000024045 0.000067065 0.000082663 9 1 -0.000115983 -0.000030907 0.000013444 10 1 0.000039300 0.000000339 -0.000022624 11 1 -0.000039206 -0.000000363 0.000022454 12 1 0.000116059 0.000030862 -0.000013402 13 1 -0.000049526 -0.000000678 -0.000031225 14 1 0.000049506 0.000000725 0.000031165 15 1 0.000066844 -0.000007217 0.000050703 16 1 -0.000024012 -0.000067042 -0.000082555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339011 RMS 0.000133345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000236813 RMS 0.000065759 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-05 DEPred=-1.67D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.6550D-01 2.2003D-01 Trust test= 1.33D+00 RLast= 7.33D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09185 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16905 0.21806 0.21943 Eigenvalues --- 0.22000 0.22047 0.27180 0.31462 0.33734 Eigenvalues --- 0.35303 0.35331 0.35425 0.35871 0.36368 Eigenvalues --- 0.36537 0.36649 0.36762 0.36806 0.37488 Eigenvalues --- 0.62901 0.69693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.43166475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37382 -0.50070 0.12688 Iteration 1 RMS(Cart)= 0.00633019 RMS(Int)= 0.00001340 Iteration 2 RMS(Cart)= 0.00001973 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 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R2 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R3 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R4 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R9 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 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 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 A1 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A2 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A3 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A4 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A5 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A6 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A7 1.96648 -0.00004 0.00101 -0.00077 0.00023 1.96671 A8 1.91263 0.00002 0.00017 0.00015 0.00032 1.91295 A9 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A10 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91546 A11 1.91707 -0.00001 -0.00010 -0.00045 -0.00056 1.91652 A12 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A13 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A14 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A15 2.07577 0.00011 -0.00047 0.00067 0.00019 2.07597 A16 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A17 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A18 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A19 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A20 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A21 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A22 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A23 2.02076 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A24 2.07577 0.00011 -0.00047 0.00067 0.00019 2.07597 D1 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D2 -1.00325 -0.00002 0.00037 -0.00032 0.00006 -1.00319 D3 1.01917 0.00003 -0.00053 0.00079 0.00026 1.01943 D4 -1.01917 -0.00003 0.00052 -0.00076 -0.00025 -1.01942 D5 1.11917 -0.00005 0.00090 -0.00110 -0.00020 1.11897 D6 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D7 1.00325 0.00003 -0.00039 0.00034 -0.00005 1.00320 D8 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D9 -1.11917 0.00005 -0.00091 0.00112 0.00021 -1.11896 D10 -2.05154 -0.00005 -0.00590 -0.00651 -0.01240 -2.06395 D11 1.07389 -0.00003 -0.00560 -0.00453 -0.01014 1.06375 D12 2.12599 -0.00004 -0.00651 -0.00621 -0.01271 2.11327 D13 -1.03177 -0.00002 -0.00621 -0.00423 -0.01045 -1.04222 D14 0.08506 -0.00006 -0.00522 -0.00680 -0.01202 0.07304 D15 -3.07269 -0.00003 -0.00493 -0.00482 -0.00975 -3.08245 D16 2.05152 0.00005 0.00590 0.00652 0.01241 2.06393 D17 -1.07391 0.00003 0.00561 0.00452 0.01014 -1.06377 D18 -0.08509 0.00006 0.00522 0.00681 0.01204 -0.07306 D19 3.07267 0.00003 0.00494 0.00482 0.00976 3.08243 D20 -2.12602 0.00004 0.00651 0.00622 0.01273 -2.11329 D21 1.03175 0.00002 0.00622 0.00423 0.01045 1.04220 D22 -3.13145 -0.00003 -0.00033 -0.00238 -0.00271 -3.13416 D23 0.01550 -0.00003 -0.00103 -0.00116 -0.00218 0.01332 D24 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D25 3.14046 0.00000 -0.00073 0.00088 0.00015 3.14061 D26 3.13146 0.00003 0.00034 0.00236 0.00270 3.13416 D27 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 D28 -0.01550 0.00003 0.00103 0.00116 0.00218 -0.01331 D29 -3.14046 0.00000 0.00072 -0.00087 -0.00015 -3.14061 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016729 0.001800 NO RMS Displacement 0.006328 0.001200 NO Predicted change in Energy=-2.586978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558906 0.177368 0.505205 2 6 0 0.558917 -0.177367 -0.505222 3 6 0 1.880585 0.446120 -0.150456 4 6 0 2.996650 -0.224980 0.136345 5 6 0 -2.996644 0.224971 -0.136342 6 6 0 -1.880572 -0.446124 0.150443 7 1 0 -0.241578 -0.163335 1.501585 8 1 0 0.667794 -1.268315 -0.566195 9 1 0 1.897658 1.537469 -0.120189 10 1 0 3.922196 0.283716 0.392644 11 1 0 -3.922188 -0.283728 -0.392644 12 1 0 -1.897638 -1.537473 0.120161 13 1 0 -3.028797 1.312892 -0.120433 14 1 0 3.028797 -1.312901 0.120444 15 1 0 0.241592 0.163341 -1.501601 16 1 0 -0.667786 1.268316 0.566175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548007 0.000000 3 C 2.540322 1.503796 0.000000 4 C 3.597210 2.521194 1.333503 0.000000 5 C 2.521193 3.597216 4.882261 6.016344 0.000000 6 C 1.503796 2.540322 3.877234 4.882254 1.333503 7 H 1.099795 2.160616 2.757581 3.514798 3.228618 8 H 2.177772 1.098062 2.140792 2.646825 3.980300 9 H 2.876752 2.209330 1.091902 2.092802 5.067258 10 H 4.483777 3.511468 2.118846 1.086783 6.939282 11 H 3.511468 4.483780 5.853504 6.939279 1.086783 12 H 2.209331 2.876744 4.275845 5.067244 2.092802 13 H 2.789480 3.903925 4.985402 6.223906 1.088512 14 H 3.903915 2.789481 2.118002 1.088512 6.223900 15 H 2.160616 1.099795 2.142862 3.228623 3.514811 16 H 1.098062 2.177772 2.771960 3.980299 2.646824 6 7 8 9 10 6 C 0.000000 7 H 2.142861 0.000000 8 H 2.771956 2.514687 0.000000 9 H 4.275852 3.177927 3.095790 0.000000 10 H 5.853499 4.332046 3.730859 2.435908 0.000000 11 H 2.118846 4.141193 4.697602 6.104228 7.903988 12 H 1.091902 2.557170 2.669265 4.890533 6.104216 13 H 2.118002 3.546657 4.530577 4.931572 7.045478 14 H 4.985390 3.731542 2.459227 3.076035 1.849714 15 H 2.757585 3.059296 1.762461 2.557164 4.141196 16 H 2.140792 1.762461 3.082294 2.669278 4.697605 11 12 13 14 15 11 H 0.000000 12 H 2.435908 0.000000 13 H 1.849714 3.076035 0.000000 14 H 7.045470 4.931551 6.606608 0.000000 15 H 4.332056 3.177921 3.731560 3.546665 0.000000 16 H 3.730858 3.095791 2.459226 4.530573 2.514684 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 0.559583 0.207649 -0.492775 2 6 0 -0.559584 -0.207644 0.492782 3 6 0 -1.878940 0.442329 0.179359 4 6 0 -2.997443 -0.204712 -0.150066 5 6 0 2.997446 0.204708 0.150054 6 6 0 1.878938 -0.442330 -0.179356 7 1 0 0.241060 -0.066690 -1.509057 8 1 0 -0.672461 -1.299846 0.483041 9 1 0 -1.892013 1.533404 0.219792 10 1 0 -3.921105 0.322889 -0.372733 11 1 0 3.921107 -0.322896 0.372723 12 1 0 1.892003 -1.533406 -0.219773 13 1 0 3.033587 1.291253 0.204583 14 1 0 -3.033577 -1.291257 -0.204604 15 1 0 -0.241063 0.066698 1.509064 16 1 0 0.672463 1.299850 -0.483031 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2453731 1.3358262 1.3156302 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 211.5177581358 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) = -234.611708794 A.U. after 8 cycles Convg = 0.6965D-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 0.000192011 0.000192660 0.000232827 2 6 -0.000192070 -0.000192746 -0.000232663 3 6 0.000236531 0.000135986 0.000050184 4 6 -0.000030131 -0.000050399 -0.000068067 5 6 0.000030254 0.000050430 0.000067729 6 6 -0.000236604 -0.000135816 -0.000050640 7 1 -0.000033512 -0.000012980 -0.000056479 8 1 0.000015788 0.000051358 0.000060847 9 1 -0.000085042 -0.000016955 0.000003225 10 1 0.000044538 -0.000006811 0.000021846 11 1 -0.000044602 0.000006802 -0.000021680 12 1 0.000085107 0.000016970 -0.000002966 13 1 -0.000025640 0.000005733 -0.000022062 14 1 0.000025584 -0.000005744 0.000022194 15 1 0.000033609 0.000012930 0.000056510 16 1 -0.000015822 -0.000051419 -0.000060805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236604 RMS 0.000099062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204807 RMS 0.000048442 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= -5.27D-06 DEPred=-2.59D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.6550D-01 1.1861D-01 Trust test= 2.04D+00 RLast= 3.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05346 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16209 0.21782 0.21943 Eigenvalues --- 0.22000 0.22074 0.27515 0.31462 0.32626 Eigenvalues --- 0.35126 0.35331 0.35425 0.35461 0.36368 Eigenvalues --- 0.36417 0.36649 0.36707 0.36806 0.37818 Eigenvalues --- 0.62901 0.68575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.50469381D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50372 -0.45722 -0.15937 0.11287 Iteration 1 RMS(Cart)= 0.00314126 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92531 0.00010 0.00005 0.00009 0.00014 2.92545 R2 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R3 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R4 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R5 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R9 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R11 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 A1 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A2 1.88810 0.00000 0.00009 0.00008 0.00018 1.88828 A3 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A4 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A5 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A6 1.86094 0.00003 0.00032 0.00025 0.00056 1.86150 A7 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A8 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A9 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A10 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A11 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A12 1.86094 0.00003 0.00032 0.00025 0.00056 1.86150 A13 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A14 2.02048 -0.00008 -0.00059 -0.00005 -0.00063 2.01985 A15 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A16 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A17 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A18 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A19 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A20 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A21 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A22 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A23 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A24 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 D1 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D2 -1.00319 -0.00002 -0.00031 -0.00001 -0.00032 -1.00351 D3 1.01943 0.00002 0.00020 0.00031 0.00051 1.01995 D4 -1.01942 -0.00002 -0.00021 -0.00032 -0.00053 -1.01995 D5 1.11897 -0.00004 -0.00051 -0.00032 -0.00084 1.11813 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00320 0.00002 0.00030 0.00000 0.00031 1.00351 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11896 0.00004 0.00051 0.00032 0.00083 -1.11814 D10 -2.06395 -0.00001 -0.00531 -0.00051 -0.00581 -2.06976 D11 1.06375 -0.00002 -0.00444 -0.00142 -0.00586 1.05789 D12 2.11327 0.00000 -0.00526 -0.00037 -0.00563 2.10764 D13 -1.04222 -0.00001 -0.00439 -0.00129 -0.00568 -1.04790 D14 0.07304 -0.00002 -0.00536 -0.00057 -0.00593 0.06711 D15 -3.08245 -0.00003 -0.00449 -0.00149 -0.00598 -3.08843 D16 2.06393 0.00001 0.00532 0.00051 0.00582 2.06975 D17 -1.06377 0.00002 0.00444 0.00143 0.00588 -1.05789 D18 -0.07306 0.00002 0.00537 0.00057 0.00594 -0.06712 D19 3.08243 0.00003 0.00450 0.00149 0.00599 3.08842 D20 -2.11329 0.00000 0.00527 0.00037 0.00564 -2.10765 D21 1.04220 0.00001 0.00440 0.00130 0.00570 1.04790 D22 -3.13416 0.00002 -0.00083 0.00101 0.00018 -3.13398 D23 0.01332 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D24 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D25 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D26 3.13416 -0.00002 0.00083 -0.00100 -0.00017 3.13399 D27 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D28 -0.01331 0.00001 0.00093 -0.00016 0.00077 -0.01254 D29 -3.14061 0.00002 0.00005 0.00078 0.00083 -3.13978 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.003141 0.001200 NO Predicted change in Energy=-7.907517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559521 0.178790 0.504080 2 6 0 0.559532 -0.178795 -0.504094 3 6 0 1.881208 0.445416 -0.148880 4 6 0 2.998337 -0.225193 0.134986 5 6 0 -2.998328 0.225190 -0.134991 6 6 0 -1.881197 -0.445419 0.148865 7 1 0 -0.244004 -0.159960 1.501606 8 1 0 0.668444 -1.269806 -0.562099 9 1 0 1.896380 1.536678 -0.115802 10 1 0 3.923604 0.283832 0.391908 11 1 0 -3.923595 -0.283834 -0.391912 12 1 0 -1.896369 -1.536681 0.115782 13 1 0 -3.031742 1.313034 -0.116864 14 1 0 3.031750 -1.313037 0.116866 15 1 0 0.244015 0.159955 -1.501619 16 1 0 -0.668432 1.269801 0.562086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548083 0.000000 3 C 2.540591 1.504209 0.000000 4 C 3.599692 2.521576 1.333519 0.000000 5 C 2.521576 3.599695 4.884523 6.019612 0.000000 6 C 1.504209 2.540591 3.877877 4.884521 1.333519 7 H 1.099709 2.160753 2.758098 3.519187 3.226933 8 H 2.177858 1.097967 2.140919 2.646799 3.982794 9 H 2.873945 2.209249 1.091868 2.093178 5.067399 10 H 4.485757 3.511954 2.118948 1.086846 6.942204 11 H 3.511954 4.485761 5.855477 6.942205 1.086846 12 H 2.209249 2.873943 4.274206 5.067397 2.093178 13 H 2.789975 3.908036 4.989074 6.228276 1.088507 14 H 3.908031 2.789974 2.118141 1.088507 6.228275 15 H 2.160753 1.099709 2.142847 3.226935 3.519192 16 H 1.097967 2.177858 2.772318 3.982790 2.646799 6 7 8 9 10 6 C 0.000000 7 H 2.142848 0.000000 8 H 2.772319 2.514596 0.000000 9 H 4.274207 3.174245 3.095700 0.000000 10 H 5.855475 4.335589 3.730950 2.436601 0.000000 11 H 2.118948 4.140067 4.699779 6.104311 7.906652 12 H 1.091868 2.558550 2.666272 4.887137 6.104309 13 H 2.118142 3.544100 4.534387 4.933194 7.049463 14 H 4.989071 3.738669 2.459284 3.076373 1.849606 15 H 2.758098 3.059390 1.762684 2.558548 4.140069 16 H 2.140919 1.762684 3.082310 2.666274 4.699775 11 12 13 14 15 11 H 0.000000 12 H 2.436601 0.000000 13 H 1.849606 3.076373 0.000000 14 H 7.049464 4.933190 6.611869 0.000000 15 H 4.335594 3.174240 3.738679 3.544103 0.000000 16 H 3.730950 3.095700 2.459284 4.534382 2.514597 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 0.212144 -0.490101 2 6 0 -0.560300 -0.212145 0.490103 3 6 0 -1.879457 0.441046 0.180570 4 6 0 -2.999175 -0.203168 -0.150327 5 6 0 2.999177 0.203169 0.150322 6 6 0 1.879456 -0.441046 -0.180567 7 1 0 0.243596 -0.053233 -1.509235 8 1 0 -0.673513 -1.304075 0.470032 9 1 0 -1.890329 1.531933 0.225540 10 1 0 -3.922394 0.326550 -0.370103 11 1 0 3.922396 -0.326548 0.370095 12 1 0 1.890328 -1.531933 -0.225531 13 1 0 3.036874 1.289388 0.209953 14 1 0 -3.036872 -1.289387 -0.209966 15 1 0 -0.243597 0.053231 1.509238 16 1 0 0.673512 1.304074 -0.470030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773069 1.3347687 1.3143448 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 211.4859480796 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 = 0.4432D-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 0.000015035 0.000016077 0.000036316 2 6 -0.000015037 -0.000016030 -0.000036435 3 6 0.000022033 -0.000006735 0.000027955 4 6 -0.000014867 0.000013655 0.000005883 5 6 0.000014871 -0.000013676 -0.000005784 6 6 -0.000022049 0.000006708 -0.000027745 7 1 0.000008635 0.000003806 -0.000002116 8 1 0.000000762 0.000003768 0.000009010 9 1 -0.000008682 0.000001485 -0.000017364 10 1 0.000009685 -0.000007584 -0.000010237 11 1 -0.000009656 0.000007588 0.000010157 12 1 0.000008677 -0.000001490 0.000017320 13 1 -0.000002447 0.000005783 0.000005314 14 1 0.000002463 -0.000005776 -0.000005359 15 1 -0.000008679 -0.000003836 0.000002083 16 1 -0.000000744 -0.000003742 -0.000008998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036435 RMS 0.000013611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015567 RMS 0.000006623 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=-7.91D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6550D-01 6.1220D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09213 0.09337 Eigenvalues --- 0.12842 0.12935 0.14597 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21609 0.21944 Eigenvalues --- 0.22000 0.22055 0.27245 0.30168 0.31462 Eigenvalues --- 0.35066 0.35331 0.35424 0.35425 0.36368 Eigenvalues --- 0.36423 0.36649 0.36709 0.36806 0.37871 Eigenvalues --- 0.62901 0.68094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.13153547D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90184 0.20104 -0.13795 0.03083 0.00425 Iteration 1 RMS(Cart)= 0.00008918 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 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R2 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R3 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R4 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 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 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A2 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A3 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A4 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A5 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A6 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A9 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A10 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A11 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A13 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A14 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A15 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A16 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A18 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A19 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A20 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A21 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A22 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A23 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A24 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D3 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D4 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D5 1.11813 0.00000 -0.00011 0.00002 -0.00009 1.11805 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D10 -2.06976 0.00000 0.00013 -0.00004 0.00009 -2.06967 D11 1.05789 0.00000 0.00029 0.00001 0.00030 1.05818 D12 2.10764 0.00000 0.00018 -0.00006 0.00012 2.10775 D13 -1.04790 0.00001 0.00034 -0.00001 0.00032 -1.04758 D14 0.06711 -0.00001 0.00006 -0.00008 -0.00002 0.06709 D15 -3.08843 0.00000 0.00022 -0.00003 0.00019 -3.08824 D16 2.06975 0.00000 -0.00013 0.00004 -0.00009 2.06967 D17 -1.05789 0.00000 -0.00029 -0.00001 -0.00029 -1.05819 D18 -0.06712 0.00001 -0.00006 0.00008 0.00003 -0.06709 D19 3.08842 0.00000 -0.00022 0.00003 -0.00018 3.08824 D20 -2.10765 0.00000 -0.00018 0.00007 -0.00011 -2.10776 D21 1.04790 -0.00001 -0.00034 0.00002 -0.00032 1.04757 D22 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D23 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D24 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D25 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D26 3.13399 0.00001 0.00017 0.00004 0.00021 3.13420 D27 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D28 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D29 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.680005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,16) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R6 R(2,8) 1.098 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.675 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.1906 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6109 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.7837 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.7347 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.675 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6109 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.1906 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.7347 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.7837 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.6559 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2858 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.7286 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.9809 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.869 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.6515 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.4789 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.869 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.6515 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.4789 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.2858 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.7286 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.9809 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -57.4969 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 58.4387 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.4388 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 64.0644 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 57.4968 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 180.0 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -64.0644 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -118.5885 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 60.6125 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 120.7587 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -60.0403 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 3.8451 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -176.9539 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 118.588 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -60.6128 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -3.8456 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 176.9536 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -120.7592 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 60.04 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.5639 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.7188 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.3869 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.8958 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.5641 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.387 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -0.7187 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559521 0.178790 0.504080 2 6 0 0.559532 -0.178795 -0.504094 3 6 0 1.881208 0.445416 -0.148880 4 6 0 2.998337 -0.225193 0.134986 5 6 0 -2.998328 0.225190 -0.134991 6 6 0 -1.881197 -0.445419 0.148865 7 1 0 -0.244004 -0.159960 1.501606 8 1 0 0.668444 -1.269806 -0.562099 9 1 0 1.896380 1.536678 -0.115802 10 1 0 3.923604 0.283832 0.391908 11 1 0 -3.923595 -0.283834 -0.391912 12 1 0 -1.896369 -1.536681 0.115782 13 1 0 -3.031742 1.313034 -0.116864 14 1 0 3.031750 -1.313037 0.116866 15 1 0 0.244015 0.159955 -1.501619 16 1 0 -0.668432 1.269801 0.562086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548083 0.000000 3 C 2.540591 1.504209 0.000000 4 C 3.599692 2.521576 1.333519 0.000000 5 C 2.521576 3.599695 4.884523 6.019612 0.000000 6 C 1.504209 2.540591 3.877877 4.884521 1.333519 7 H 1.099709 2.160753 2.758098 3.519187 3.226933 8 H 2.177858 1.097967 2.140919 2.646799 3.982794 9 H 2.873945 2.209249 1.091868 2.093178 5.067399 10 H 4.485757 3.511954 2.118948 1.086846 6.942204 11 H 3.511954 4.485761 5.855477 6.942205 1.086846 12 H 2.209249 2.873943 4.274206 5.067397 2.093178 13 H 2.789975 3.908036 4.989074 6.228276 1.088507 14 H 3.908031 2.789974 2.118141 1.088507 6.228275 15 H 2.160753 1.099709 2.142847 3.226935 3.519192 16 H 1.097967 2.177858 2.772318 3.982790 2.646799 6 7 8 9 10 6 C 0.000000 7 H 2.142848 0.000000 8 H 2.772319 2.514596 0.000000 9 H 4.274207 3.174245 3.095700 0.000000 10 H 5.855475 4.335589 3.730950 2.436601 0.000000 11 H 2.118948 4.140067 4.699779 6.104311 7.906652 12 H 1.091868 2.558550 2.666272 4.887137 6.104309 13 H 2.118142 3.544100 4.534387 4.933194 7.049463 14 H 4.989071 3.738669 2.459284 3.076373 1.849606 15 H 2.758098 3.059390 1.762684 2.558548 4.140069 16 H 2.140919 1.762684 3.082310 2.666274 4.699775 11 12 13 14 15 11 H 0.000000 12 H 2.436601 0.000000 13 H 1.849606 3.076373 0.000000 14 H 7.049464 4.933190 6.611869 0.000000 15 H 4.335594 3.174240 3.738679 3.544103 0.000000 16 H 3.730950 3.095700 2.459284 4.534382 2.514597 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 0.212144 -0.490101 2 6 0 -0.560300 -0.212145 0.490103 3 6 0 -1.879457 0.441046 0.180570 4 6 0 -2.999175 -0.203168 -0.150327 5 6 0 2.999177 0.203169 0.150322 6 6 0 1.879456 -0.441046 -0.180567 7 1 0 0.243596 -0.053233 -1.509235 8 1 0 -0.673513 -1.304075 0.470032 9 1 0 -1.890329 1.531933 0.225540 10 1 0 -3.922394 0.326550 -0.370103 11 1 0 3.922396 -0.326548 0.370095 12 1 0 1.890328 -1.531933 -0.225531 13 1 0 3.036874 1.289388 0.209953 14 1 0 -3.036872 -1.289387 -0.209966 15 1 0 -0.243597 0.053231 1.509238 16 1 0 0.673512 1.304074 -0.470030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773069 1.3347687 1.3143448 ********************************************************************** 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 0.70383 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 5.054533 0.351928 -0.041030 -0.001595 -0.032343 0.388361 2 C 0.351928 5.054533 0.388361 -0.032343 -0.001595 -0.041030 3 C -0.041030 0.388361 4.770391 0.684987 -0.000045 0.003959 4 C -0.001595 -0.032343 0.684987 5.007050 -0.000001 -0.000045 5 C -0.032343 -0.001595 -0.000045 -0.000001 5.007051 0.684987 6 C 0.388361 -0.041030 0.003959 -0.000045 0.684987 4.770391 7 H 0.363104 -0.044004 0.000502 0.001651 0.000816 -0.032391 8 H -0.038447 0.367802 -0.037947 -0.006775 0.000082 -0.002065 9 H -0.002107 -0.056899 0.367101 -0.047489 0.000000 0.000030 10 H -0.000103 0.004904 -0.024702 0.365379 0.000000 0.000002 11 H 0.004904 -0.000103 0.000002 0.000000 0.365379 -0.024702 12 H -0.056899 -0.002107 0.000030 0.000000 -0.047489 0.367101 13 H -0.012413 0.000191 -0.000008 0.000000 0.368717 -0.035268 14 H 0.000191 -0.012413 -0.035268 0.368717 0.000000 -0.000008 15 H -0.044004 0.363104 -0.032391 0.000816 0.001651 0.000502 16 H 0.367802 -0.038447 -0.002065 0.000082 -0.006775 -0.037947 7 8 9 10 11 12 1 C 0.363104 -0.038447 -0.002107 -0.000103 0.004904 -0.056899 2 C -0.044004 0.367802 -0.056899 0.004904 -0.000103 -0.002107 3 C 0.000502 -0.037947 0.367101 -0.024702 0.000002 0.000030 4 C 0.001651 -0.006775 -0.047489 0.365379 0.000000 0.000000 5 C 0.000816 0.000082 0.000000 0.000000 0.365379 -0.047489 6 C -0.032391 -0.002065 0.000030 0.000002 -0.024702 0.367101 7 H 0.596271 -0.004591 -0.000168 -0.000051 -0.000207 -0.001951 8 H -0.004591 0.597702 0.005400 0.000054 0.000005 0.004042 9 H -0.000168 0.005400 0.610143 -0.008201 0.000000 0.000006 10 H -0.000051 0.000054 -0.008201 0.568439 0.000000 0.000000 11 H -0.000207 0.000005 0.000000 0.000000 0.568439 -0.008201 12 H -0.001951 0.004042 0.000006 0.000000 -0.008201 0.610143 13 H 0.000154 0.000020 0.000000 0.000000 -0.043773 0.006120 14 H 0.000066 0.007093 0.006120 -0.043773 0.000000 0.000000 15 H 0.006301 -0.035495 -0.001951 -0.000207 -0.000051 -0.000168 16 H -0.035495 0.005350 0.004042 0.000005 0.000054 0.005400 13 14 15 16 1 C -0.012413 0.000191 -0.044004 0.367802 2 C 0.000191 -0.012413 0.363104 -0.038447 3 C -0.000008 -0.035268 -0.032391 -0.002065 4 C 0.000000 0.368717 0.000816 0.000082 5 C 0.368717 0.000000 0.001651 -0.006775 6 C -0.035268 -0.000008 0.000502 -0.037947 7 H 0.000154 0.000066 0.006301 -0.035495 8 H 0.000020 0.007093 -0.035495 0.005350 9 H 0.000000 0.006120 -0.001951 0.004042 10 H 0.000000 -0.043773 -0.000207 0.000005 11 H -0.043773 0.000000 -0.000051 0.000054 12 H 0.006120 0.000000 -0.000168 0.005400 13 H 0.574892 0.000000 0.000066 0.007093 14 H 0.000000 0.574892 0.000154 0.000020 15 H 0.000066 0.000154 0.596271 -0.004591 16 H 0.007093 0.000020 -0.004591 0.597702 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301883 3 C -0.041879 4 C -0.340435 5 C -0.340435 6 C -0.041879 7 H 0.149994 8 H 0.137768 9 H 0.123972 10 H 0.138254 11 H 0.138254 12 H 0.123972 13 H 0.134209 14 H 0.134209 15 H 0.149994 16 H 0.137768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 3 C 0.082093 4 C -0.067972 5 C -0.067972 6 C 0.082093 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5348 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= -8.2919 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859480796D+02 E-N=-9.649384780583D+02 KE= 2.322230966798D+02 1|1|UNPC-CHWS-LAP65|FOpt|RB3LYP|6-31G(d)|C6H10|SL2010|26-Nov-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.5 595206102,0.1787903338,0.5040804572|C,0.5595318112,-0.1787948089,-0.50 40937489|C,1.8812080417,0.4454161957,-0.1488795145|C,2.998337012,-0.22 51930838,0.1349860053|C,-2.9983280357,0.2251904528,-0.1349914736|C,-1. 8811972375,-0.4454194977,0.1488653535|H,-0.2440035006,-0.1599603474,1. 5016057796|H,0.6684436216,-1.2698057672,-0.5620987175|H,1.8963801044,1 .536677669,-0.1158020233|H,3.923603507,0.2838322952,0.391908466|H,-3.9 235954519,-0.2838343368,-0.3919118318|H,-1.8963686031,-1.5366808084,0. 1157821765|H,-3.0317419316,1.3130338933,-0.1168639531|H,3.0317496476,- 1.3130367003,0.1168660572|H,0.2440145268,0.1599552461,-1.5016191688|H, -0.6684320317,1.2698012646,0.5620861563||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-234.6117104|RMSD=4.432e-009|RMSF=1.361e-005|Dipole=-0.000000 3,0.,0.0000009|Quadrupole=-0.1052955,1.8403015,-1.735006,0.0631615,0.8 556049,-0.0750859|PG=C01 [X(C6H10)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 15:34:37 2012.