Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gau-1164.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=app2_15hexadiene_optnewww.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------------------- APP 1,5 HEXADIENE- OPTIMIZATION ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02369 -0.12305 0.38271 H -3.00908 -1.08742 0.84603 H -3.92287 0.45693 0.38271 C -0.60919 -0.47094 -0.20411 H -0.58287 -1.08815 -1.07776 H -0.58287 -1.08815 0.66954 C 0.60919 0.47094 -0.20411 H 0.58287 1.08815 0.66954 H 0.58287 1.08815 -1.07776 C -1.90333 0.3638 -0.20411 H -1.91794 1.32817 -0.66743 C 1.90333 -0.3638 -0.20411 C 3.02369 0.12305 0.38271 H 3.92287 -0.45693 0.38271 H 3.00908 1.08742 0.84603 H 1.91794 -1.32817 -0.66743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,12) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,10,11) -179.9998 estimate D2E/DX2 ! ! D3 D(3,1,10,4) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 0.0001 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,12) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,12) 60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 90.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -90.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) -30.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) 150.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -150.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 30.0 estimate D2E/DX2 ! ! D20 D(4,7,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(4,7,12,16) 30.0 estimate D2E/DX2 ! ! D22 D(8,7,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(8,7,12,16) 150.0 estimate D2E/DX2 ! ! D24 D(9,7,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(9,7,12,16) -90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,14) -179.9999 estimate D2E/DX2 ! ! D27 D(7,12,13,15) 0.0002 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0001 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -3.023687 -0.123051 0.382708 2 1 0 -3.009084 -1.087424 0.846033 3 1 0 -3.922865 0.456931 0.382707 4 6 0 -0.609191 -0.470942 -0.204111 5 1 0 -0.582871 -1.088145 -1.077763 6 1 0 -0.582871 -1.088146 0.669540 7 6 0 0.609191 0.470942 -0.204111 8 1 0 0.582871 1.088146 0.669540 9 1 0 0.582871 1.088145 -1.077763 10 6 0 -1.903335 0.363799 -0.204111 11 1 0 -1.917937 1.328173 -0.667434 12 6 0 1.903335 -0.363799 -0.204111 13 6 0 3.023687 0.123051 0.382708 14 1 0 3.922865 -0.456931 0.382707 15 1 0 3.009084 1.087424 0.846033 16 1 0 1.917937 -1.328173 -0.667434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.003658 3.096369 3.959267 1.070000 0.000000 6 H 2.640315 2.432624 3.691219 1.070000 1.747303 7 C 3.727598 4.077159 4.569911 1.540000 2.148263 8 H 3.815302 4.203141 4.558768 2.148263 3.024610 9 H 4.075197 4.619116 4.778396 2.148263 2.468845 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 3.052261 2.425200 2.272510 2.790944 12 C 4.967682 5.075263 5.912915 2.514809 2.732978 13 C 6.052380 6.170433 6.954571 3.727598 4.075197 14 H 6.954571 6.975967 7.898774 4.569911 4.778396 15 H 6.170433 6.399087 6.975967 4.077159 4.619116 16 H 5.193724 5.159853 6.197126 2.708485 2.545590 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514809 2.732978 2.732978 0.000000 11 H 3.067328 2.708485 2.845902 2.545590 1.070000 12 C 2.732978 1.540000 2.148263 2.148263 3.875582 13 C 3.815302 2.509019 2.640315 3.003658 4.967682 14 H 4.558768 3.490808 3.691219 3.959267 5.912915 15 H 4.203141 2.691159 2.432624 3.096369 5.075263 16 H 2.845902 2.272510 3.067328 2.790944 4.204707 11 12 13 14 15 11 H 0.000000 12 C 4.204707 0.000000 13 C 5.193724 1.355200 0.000000 14 H 6.197126 2.105120 1.070000 0.000000 15 H 5.159853 2.105120 1.070000 1.853294 0.000000 16 H 4.665845 1.070000 2.105120 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005885 3.026184 -0.382708 2 1 0 0.958235 3.052681 -0.846033 3 1 0 -0.623649 3.899836 -0.382707 4 6 0 0.444560 0.628702 0.204111 5 1 0 1.062324 0.628702 1.077763 6 1 0 1.062325 0.628702 -0.669540 7 6 0 -0.444560 -0.628702 0.204111 8 1 0 -1.062325 -0.628702 -0.669540 9 1 0 -1.062324 -0.628702 1.077763 10 6 0 -0.444560 1.886107 0.204111 11 1 0 -1.408681 1.859609 0.667434 12 6 0 0.444560 -1.886107 0.204111 13 6 0 0.005885 -3.026184 -0.382708 14 1 0 0.623649 -3.899836 -0.382707 15 1 0 -0.958235 -3.052681 -0.846033 16 1 0 1.408681 -1.859609 0.667434 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999509 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228523598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423491 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.400240 0.393695 -0.085221 -0.001315 -0.000123 2 H 0.400240 0.462601 -0.018942 -0.001515 0.000265 0.001594 3 H 0.393695 -0.018942 0.465166 0.002660 -0.000060 0.000062 4 C -0.085221 -0.001515 0.002660 5.451894 0.385055 0.390348 5 H -0.001315 0.000265 -0.000060 0.385055 0.500974 -0.022764 6 H -0.000123 0.001594 0.000062 0.390348 -0.022764 0.482023 7 C 0.002988 0.000022 -0.000073 0.235495 -0.047788 -0.043420 8 H 0.000156 0.000007 -0.000003 -0.043420 0.003161 -0.001327 9 H 0.000064 0.000001 0.000001 -0.047788 -0.001736 0.003161 10 C 0.540279 -0.054058 -0.051098 0.277474 -0.046700 -0.044267 11 H -0.038747 0.001977 -0.001298 -0.032732 0.001077 0.001708 12 C -0.000070 0.000000 0.000000 -0.079922 -0.000954 0.000213 13 C 0.000000 0.000000 0.000000 0.002988 0.000064 0.000156 14 H 0.000000 0.000000 0.000000 -0.000073 0.000001 -0.000003 15 H 0.000000 0.000000 0.000000 0.000022 0.000001 0.000007 16 H -0.000001 0.000000 0.000000 -0.002079 0.001798 0.000480 7 8 9 10 11 12 1 C 0.002988 0.000156 0.000064 0.540279 -0.038747 -0.000070 2 H 0.000022 0.000007 0.000001 -0.054058 0.001977 0.000000 3 H -0.000073 -0.000003 0.000001 -0.051098 -0.001298 0.000000 4 C 0.235495 -0.043420 -0.047788 0.277474 -0.032732 -0.079922 5 H -0.047788 0.003161 -0.001736 -0.046700 0.001077 -0.000954 6 H -0.043420 -0.001327 0.003161 -0.044267 0.001708 0.000213 7 C 5.451894 0.390348 0.385055 -0.079922 -0.002079 0.277474 8 H 0.390348 0.482023 -0.022764 0.000213 0.000480 -0.044267 9 H 0.385055 -0.022764 0.500974 -0.000954 0.001798 -0.046700 10 C -0.079922 0.000213 -0.000954 5.279350 0.398170 0.004623 11 H -0.002079 0.000480 0.001798 0.398170 0.446715 0.000011 12 C 0.277474 -0.044267 -0.046700 0.004623 0.000011 5.279350 13 C -0.085221 -0.000123 -0.001315 -0.000070 -0.000001 0.540279 14 H 0.002660 0.000062 -0.000060 0.000000 0.000000 -0.051098 15 H -0.001515 0.001594 0.000265 0.000000 0.000000 -0.054058 16 H -0.032732 0.001708 0.001077 0.000011 0.000002 0.398170 13 14 15 16 1 C 0.000000 0.000000 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.002988 -0.000073 0.000022 -0.002079 5 H 0.000064 0.000001 0.000001 0.001798 6 H 0.000156 -0.000003 0.000007 0.000480 7 C -0.085221 0.002660 -0.001515 -0.032732 8 H -0.000123 0.000062 0.001594 0.001708 9 H -0.001315 -0.000060 0.000265 0.001077 10 C -0.000070 0.000000 0.000000 0.000011 11 H -0.000001 0.000000 0.000000 0.000002 12 C 0.540279 -0.051098 -0.054058 0.398170 13 C 5.213507 0.393695 0.400240 -0.038747 14 H 0.393695 0.465166 -0.018942 -0.001298 15 H 0.400240 -0.018942 0.462601 0.001977 16 H -0.038747 -0.001298 0.001977 0.446715 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.453186 8 H 0.232151 9 H 0.228921 10 C -0.223050 11 H 0.222919 12 C -0.223050 13 C -0.425453 14 H 0.209889 15 H 0.207809 16 H 0.222919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C 0.007886 7 C 0.007886 10 C -0.000132 12 C -0.000132 13 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1187 YY= -39.5962 ZZ= -40.8261 XY= -0.6773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0616 YY= -0.4158 ZZ= -1.6458 XY= -0.6773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0820 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2509 XYZ= -5.7014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.8281 YYYY= -1078.6485 ZZZZ= -82.5186 XXXY= 19.7037 XXXZ= 0.0000 YYYX= -2.2151 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.4086 XXZZ= -28.8837 YYZZ= -217.7134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4255 N-N= 2.110228523598D+02 E-N=-9.601092195812D+02 KE= 2.311245366939D+02 Symmetry A KE= 1.168878141672D+02 Symmetry B KE= 1.142367225267D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.040502527 0.026630146 -0.024779714 2 1 -0.004415262 -0.001159434 0.002579652 3 1 -0.004441262 -0.002921263 0.002374256 4 6 -0.012517120 0.034927735 -0.002979752 5 1 0.000877492 -0.007034854 -0.008751157 6 1 -0.000777245 -0.006794611 0.006110765 7 6 0.012517120 -0.034927735 -0.002979752 8 1 0.000777245 0.006794611 0.006110765 9 1 -0.000877492 0.007034854 -0.008751157 10 6 -0.035173417 -0.040774012 0.028613301 11 1 0.003510963 0.001760294 -0.003167352 12 6 0.035173417 0.040774012 0.028613301 13 6 -0.040502527 -0.026630146 -0.024779714 14 1 0.004441262 0.002921263 0.002374256 15 1 0.004415262 0.001159434 0.002579652 16 1 -0.003510963 -0.001760294 -0.003167352 ------------------------------------------------------------------- Cartesian Forces: Max 0.040774012 RMS 0.018669682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847551 RMS 0.009129281 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52240903D-02 EMin= 2.36824102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859755 RMS(Int)= 0.00198802 Iteration 2 RMS(Cart)= 0.00257174 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 1.04D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R9 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R10 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R11 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A5 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A6 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A12 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A13 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A16 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A17 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A18 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D2 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D3 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D4 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D5 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D6 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D7 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D8 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D9 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D10 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D11 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D15 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D16 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D17 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D18 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D19 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D20 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D21 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D22 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D23 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D24 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D25 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D26 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.139285 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031138 -0.108604 0.387431 2 1 0 -3.049964 -1.041724 0.916565 3 1 0 -3.935751 0.467595 0.358143 4 6 0 -0.621928 -0.464373 -0.205090 5 1 0 -0.588856 -1.097454 -1.086027 6 1 0 -0.592402 -1.096801 0.672513 7 6 0 0.621928 0.464373 -0.205090 8 1 0 0.592402 1.096801 0.672513 9 1 0 0.588856 1.097454 -1.086027 10 6 0 -1.933456 0.312398 -0.200161 11 1 0 -1.939544 1.254467 -0.715806 12 6 0 1.933456 -0.312398 -0.200161 13 6 0 3.031138 0.108604 0.387431 14 1 0 3.935751 -0.467595 0.358143 15 1 0 3.049964 1.041724 0.916565 16 1 0 1.939544 -1.254467 -0.715806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 2.506381 2.736203 3.488154 0.000000 5 H 3.018881 3.173410 3.966952 1.085328 0.000000 6 H 2.646741 2.470264 3.704611 1.082139 1.758544 7 C 3.744899 4.124224 4.592350 1.552335 2.163643 8 H 3.829401 4.230801 4.582455 2.163804 3.050015 9 H 4.090234 4.671988 4.791077 2.163643 2.490909 10 C 1.314311 2.080220 2.084460 1.524304 2.140184 11 H 2.065592 3.028227 2.399454 2.225163 2.737325 12 C 5.003398 5.158825 5.947073 2.559903 2.786239 13 C 6.066165 6.211524 6.976193 3.744899 4.090234 14 H 6.976193 7.031477 7.926861 4.592350 4.791077 15 H 6.211524 6.445919 7.031477 4.124224 4.671988 16 H 5.218985 5.254054 6.215943 2.728775 2.560180 6 7 8 9 10 6 H 0.000000 7 C 2.163804 0.000000 8 H 2.493121 1.082139 0.000000 9 H 3.050015 1.085328 1.758544 0.000000 10 C 2.132095 2.559903 2.785105 2.786239 0.000000 11 H 3.044779 2.728775 2.891892 2.560180 1.073974 12 C 2.785105 1.524304 2.132095 2.140184 3.917062 13 C 3.829401 2.506381 2.646741 3.018881 5.003398 14 H 4.582455 3.488154 3.704611 3.966952 5.947073 15 H 4.230801 2.736203 2.470264 3.173410 5.158825 16 H 2.891892 2.225163 3.044779 2.737325 4.209641 11 12 13 14 15 11 H 0.000000 12 C 4.209641 0.000000 13 C 5.218985 1.314311 0.000000 14 H 6.215943 2.084460 1.072934 0.000000 15 H 5.254054 2.080220 1.072870 1.836980 0.000000 16 H 4.619747 1.073974 2.065592 2.399454 3.028227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071539 3.032239 -0.385759 2 1 0 0.858818 3.106429 -0.914893 3 1 0 -0.700426 3.901049 -0.356471 4 6 0 0.426631 0.648399 0.206762 5 1 0 1.060560 0.652971 1.087700 6 1 0 1.059697 0.656471 -0.670841 7 6 0 -0.426631 -0.648399 0.206762 8 1 0 -1.059697 -0.656471 -0.670841 9 1 0 -1.060560 -0.652971 1.087700 10 6 0 -0.426631 1.911499 0.201834 11 1 0 -1.367400 1.861648 0.717479 12 6 0 0.426631 -1.911499 0.201834 13 6 0 0.071539 -3.032239 -0.385759 14 1 0 0.700426 -3.901049 -0.356471 15 1 0 -0.858818 -3.106429 -0.914893 16 1 0 1.367400 -1.861648 0.717479 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799337 1.2947869 1.2732417 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483113137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007223 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000924073 0.001435719 0.000223180 2 1 -0.002853657 -0.000602710 0.001481986 3 1 -0.001116529 -0.001666434 0.000865696 4 6 -0.001670416 0.006879970 0.000753680 5 1 0.000876726 -0.000872826 -0.000553587 6 1 0.001080105 -0.002960520 -0.000464238 7 6 0.001670416 -0.006879970 0.000753680 8 1 -0.001080105 0.002960520 -0.000464238 9 1 -0.000876726 0.000872826 -0.000553587 10 6 0.006168445 -0.002197821 0.000242436 11 1 0.001284616 0.000910377 -0.002549153 12 6 -0.006168445 0.002197821 0.000242436 13 6 -0.000924073 -0.001435719 0.000223180 14 1 0.001116529 0.001666434 0.000865696 15 1 0.002853657 0.000602710 0.001481986 16 1 -0.001284616 -0.000910377 -0.002549153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006879970 RMS 0.002354368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871707 RMS 0.001852889 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020093D-03 EMin= 2.34630966D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253959 RMS(Int)= 0.00755741 Iteration 2 RMS(Cart)= 0.00997615 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 5.70D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R9 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R10 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R11 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A5 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A6 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A13 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A14 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A15 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A16 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A17 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A18 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D2 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D3 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D4 0.00580 0.00019 0.00032 0.00301 0.00327 0.00907 D5 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D6 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D7 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D8 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D9 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D10 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D11 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D15 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D16 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D17 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D18 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D19 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D20 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D21 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D22 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D23 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D24 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D25 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D26 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00301 0.00327 0.00907 D29 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.400486 0.001800 NO RMS Displacement 0.122973 0.001200 NO Predicted change in Energy=-1.761879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982385 -0.069121 0.456971 2 1 0 -2.976464 -0.908578 1.128493 3 1 0 -3.901980 0.480104 0.390124 4 6 0 -0.605943 -0.479220 -0.231666 5 1 0 -0.547139 -1.117481 -1.110846 6 1 0 -0.555891 -1.119518 0.643022 7 6 0 0.605943 0.479220 -0.231666 8 1 0 0.555891 1.119518 0.643022 9 1 0 0.547139 1.117481 -1.110846 10 6 0 -1.922972 0.266849 -0.245793 11 1 0 -1.966968 1.119472 -0.902736 12 6 0 1.922972 -0.266849 -0.245793 13 6 0 2.982385 0.069121 0.456971 14 1 0 3.901980 -0.480104 0.390124 15 1 0 2.976464 0.908578 1.128493 16 1 0 1.966968 -1.119472 -0.902736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 2.507962 2.766541 3.488665 0.000000 5 H 3.080183 3.310574 4.007511 1.088022 0.000000 6 H 2.650626 2.477771 3.717399 1.085157 1.753891 7 C 3.694726 4.075495 4.550604 1.545082 2.156852 8 H 3.737228 4.101998 4.510590 2.161227 3.049081 9 H 4.040249 4.640618 4.738547 2.156852 2.488474 10 C 1.314955 2.092878 2.089579 1.513732 2.134854 11 H 2.071866 3.042690 2.413411 2.204210 2.657665 12 C 4.959385 5.128836 5.906979 2.537856 2.751971 13 C 5.966371 6.075748 6.896945 3.694726 4.040249 14 H 6.896945 6.931217 7.862811 4.550604 4.738547 15 H 6.075748 6.224099 6.931217 4.075495 4.640618 16 H 5.239096 5.348634 6.218897 2.734983 2.522707 6 7 8 9 10 6 H 0.000000 7 C 2.161227 0.000000 8 H 2.499868 1.085157 0.000000 9 H 3.049081 1.088022 1.753891 0.000000 10 C 2.140307 2.537856 2.767996 2.751971 0.000000 11 H 3.064895 2.734983 2.958748 2.522707 1.077254 12 C 2.767996 1.513732 2.140307 2.134854 3.882798 13 C 3.737228 2.507962 2.650626 3.080183 4.959385 14 H 4.510590 3.488665 3.717399 4.007511 5.906979 15 H 4.101998 2.766541 2.477771 3.310574 5.128836 16 H 2.958748 2.204210 3.064895 2.657665 4.181518 11 12 13 14 15 11 H 0.000000 12 C 4.181518 0.000000 13 C 5.239096 1.314955 0.000000 14 H 6.218897 2.089579 1.073207 0.000000 15 H 5.348634 2.092878 1.075018 1.824885 0.000000 16 H 4.526447 1.077254 2.071866 2.413411 3.042690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835664 2.863750 -0.455878 2 1 0 -0.033691 3.111867 -1.127401 3 1 0 -1.637180 3.574296 -0.389032 4 6 0 0.273628 0.722459 0.232759 5 1 0 0.899804 0.859347 1.111938 6 1 0 0.899100 0.868305 -0.641930 7 6 0 -0.273628 -0.722459 0.232759 8 1 0 -0.899100 -0.868305 -0.641930 9 1 0 -0.899804 -0.859347 1.111938 10 6 0 -0.835664 1.752340 0.246886 11 1 0 -1.661697 1.536536 0.903829 12 6 0 0.835664 -1.752340 0.246886 13 6 0 0.835664 -2.863750 -0.455878 14 1 0 1.637180 -3.574296 -0.389032 15 1 0 0.033691 -3.111867 -1.127401 16 1 0 1.661697 -1.536536 0.903829 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937507 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453773411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992306 0.000000 0.000000 -0.123811 Ang= -14.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000841282 0.000201451 0.001603511 2 1 -0.000018222 0.000162686 -0.000291682 3 1 -0.000031162 0.000253717 0.000351460 4 6 -0.001263445 -0.000202106 0.001745779 5 1 0.000117310 0.000499109 -0.000026532 6 1 -0.000192435 -0.000432348 -0.001032060 7 6 0.001263445 0.000202106 0.001745779 8 1 0.000192435 0.000432348 -0.001032060 9 1 -0.000117310 -0.000499109 -0.000026532 10 6 0.002087215 -0.000819347 -0.001695175 11 1 -0.000382879 -0.000654630 -0.000655300 12 6 -0.002087215 0.000819347 -0.001695175 13 6 0.000841282 -0.000201451 0.001603511 14 1 0.000031162 -0.000253717 0.000351460 15 1 0.000018222 -0.000162686 -0.000291682 16 1 0.000382879 0.000654630 -0.000655300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087215 RMS 0.000884210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448644 RMS 0.000506107 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 Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698097D-03 EMin= 1.28323285D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709825 RMS(Int)= 0.03593933 Iteration 2 RMS(Cart)= 0.06572730 RMS(Int)= 0.00202381 Iteration 3 RMS(Cart)= 0.00318547 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 4.01D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R9 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R10 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R11 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A5 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A6 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A13 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A14 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A15 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A16 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A17 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A18 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D2 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 D3 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D4 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D5 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D6 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D7 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D8 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D9 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D10 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D11 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 1.74984 0.00080 0.12741 0.16293 0.29035 2.04018 D15 -1.37233 0.00050 0.14026 0.12131 0.26156 -1.11077 D16 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D17 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D18 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D19 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D20 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D21 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D22 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D23 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D24 1.74984 0.00080 0.12741 0.16293 0.29035 2.04018 D25 -1.37233 0.00050 0.14026 0.12131 0.26156 -1.11077 D26 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.555901 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879155 0.010335 0.567266 2 1 0 -2.767105 -0.631579 1.422663 3 1 0 -3.819599 0.522746 0.491099 4 6 0 -0.579954 -0.510489 -0.290546 5 1 0 -0.482967 -1.152116 -1.165029 6 1 0 -0.497978 -1.148806 0.583541 7 6 0 0.579954 0.510489 -0.290546 8 1 0 0.497978 1.148806 0.583541 9 1 0 0.482967 1.152116 -1.165029 10 6 0 -1.923600 0.168231 -0.324328 11 1 0 -2.074923 0.836648 -1.157097 12 6 0 1.923600 -0.168231 -0.324328 13 6 0 2.879155 -0.010335 0.567266 14 1 0 3.819599 -0.522746 0.491099 15 1 0 2.767105 0.631579 1.422663 16 1 0 2.074923 -0.836648 -1.157097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 2.508669 2.780895 3.489103 0.000000 5 H 3.177083 3.490615 4.084242 1.088951 0.000000 6 H 2.648372 2.473982 3.719650 1.085447 1.748637 7 C 3.598809 3.929657 4.468466 1.545245 2.158420 8 H 3.563903 3.812436 4.363711 2.163151 3.051883 9 H 3.950744 4.521138 4.653058 2.158420 2.498502 10 C 1.316418 2.098375 2.094138 1.505718 2.127326 11 H 2.074370 3.047945 2.420534 2.191032 2.547462 12 C 4.888075 5.026866 5.841807 2.527066 2.732467 13 C 5.758346 5.744379 6.720363 3.598809 3.950744 14 H 6.720363 6.653144 7.710409 4.468466 4.653058 15 H 5.744379 5.676534 6.653144 3.929657 4.521138 16 H 5.313539 5.490214 6.269760 2.811701 2.577282 6 7 8 9 10 6 H 0.000000 7 C 2.163151 0.000000 8 H 2.504186 1.085447 0.000000 9 H 3.051883 1.088951 1.748637 0.000000 10 C 2.142711 2.527066 2.765826 2.732467 0.000000 11 H 3.075484 2.811701 3.122031 2.577282 1.078510 12 C 2.765826 1.505718 2.142711 2.127326 3.861885 13 C 3.563903 2.508669 2.648372 3.177083 4.888075 14 H 4.363711 3.489103 3.719650 4.084242 5.841807 15 H 3.812436 2.780895 2.473982 3.490615 5.026866 16 H 3.122031 2.191032 3.075484 2.547462 4.206123 11 12 13 14 15 11 H 0.000000 12 C 4.206123 0.000000 13 C 5.313539 1.316418 0.000000 14 H 6.269760 2.094138 1.073686 0.000000 15 H 5.490214 2.098375 1.075320 1.818797 0.000000 16 H 4.474498 1.078510 2.074370 2.420534 3.047945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479584 2.838950 -0.572069 2 1 0 0.172011 2.833050 -1.427466 3 1 0 -1.138458 3.683275 -0.495902 4 6 0 0.409110 0.655420 0.285743 5 1 0 1.057964 0.664335 1.160226 6 1 0 1.052251 0.678605 -0.588343 7 6 0 -0.409110 -0.655420 0.285743 8 1 0 -1.052251 -0.678605 -0.588343 9 1 0 -1.057964 -0.664335 1.160226 10 6 0 -0.479584 1.870438 0.319525 11 1 0 -1.163728 1.910765 1.152294 12 6 0 0.479584 -1.870438 0.319525 13 6 0 0.479584 -2.838950 -0.572069 14 1 0 1.138458 -3.683275 -0.495902 15 1 0 -0.172011 -2.833050 -1.427466 16 1 0 1.163728 -1.910765 1.152294 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129427 1.3832625 1.3538270 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139756532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 0.071411 Ang= 8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267180 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000072230 0.000598694 0.001586898 2 1 0.000981760 -0.000590875 -0.001192642 3 1 0.000427324 0.000425632 -0.000865473 4 6 -0.000225758 -0.005115142 0.000620618 5 1 0.000390368 0.000957703 0.000239292 6 1 -0.000364174 0.001181777 -0.000260716 7 6 0.000225758 0.005115142 0.000620618 8 1 0.000364174 -0.001181777 -0.000260716 9 1 -0.000390368 -0.000957703 0.000239292 10 6 -0.001596385 0.001876866 -0.000561270 11 1 -0.000922806 -0.000990451 0.000433293 12 6 0.001596385 -0.001876866 -0.000561270 13 6 0.000072230 -0.000598694 0.001586898 14 1 -0.000427324 -0.000425632 -0.000865473 15 1 -0.000981760 0.000590875 -0.001192642 16 1 0.000922806 0.000990451 0.000433293 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115142 RMS 0.001361086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131318 RMS 0.000775747 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04501754D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733551 RMS(Int)= 0.00574827 Iteration 2 RMS(Cart)= 0.00786825 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 1.45D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R9 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R10 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R11 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A5 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A6 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A13 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A14 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A15 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A16 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A17 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A18 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D2 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 D3 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D4 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D5 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D6 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D7 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D8 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D9 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D10 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D11 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 -3.09325 -0.00043 0.00794 0.00732 0.01528 -3.07797 D14 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D15 -1.11077 0.00054 0.07367 0.07683 0.15052 -0.96024 D16 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D17 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D18 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D19 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D20 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D21 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D22 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D23 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D24 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D25 -1.11077 0.00054 0.07367 0.07683 0.15052 -0.96024 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.321668 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822061 0.064656 0.607921 2 1 0 -2.646440 -0.478268 1.518766 3 1 0 -3.778855 0.543644 0.520872 4 6 0 -0.566452 -0.527962 -0.308638 5 1 0 -0.443713 -1.173222 -1.175994 6 1 0 -0.472420 -1.149604 0.574629 7 6 0 0.566452 0.527962 -0.308638 8 1 0 0.472420 1.149604 0.574629 9 1 0 0.443713 1.173222 -1.175994 10 6 0 -1.925554 0.122147 -0.353259 11 1 0 -2.146765 0.666429 -1.256726 12 6 0 1.925554 -0.122147 -0.353259 13 6 0 2.822061 -0.064656 0.607921 14 1 0 3.778855 -0.543644 0.520872 15 1 0 2.646440 0.478268 1.518766 16 1 0 2.146765 -0.666429 -1.256726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 2.505803 2.769155 3.486539 0.000000 5 H 3.220440 3.549183 4.117057 1.087995 0.000000 6 H 2.645061 2.463421 3.715170 1.084177 1.751018 7 C 3.540728 3.830741 4.423802 1.548692 2.160270 8 H 3.468693 3.642616 4.294580 2.161861 3.049508 9 H 3.882853 4.420202 4.594105 2.160270 2.508649 10 C 1.315636 2.093956 2.092006 1.507246 2.133243 11 H 2.072454 3.043577 2.416330 2.196094 2.508230 12 C 4.847537 4.953223 5.809274 2.525227 2.719388 13 C 5.645604 5.559246 6.629457 3.540728 3.882853 14 H 6.629457 6.502651 7.635520 4.423802 4.594105 15 H 5.559246 5.378618 6.502651 3.830741 4.420202 16 H 5.357297 5.541982 6.303737 2.877428 2.640820 6 7 8 9 10 6 H 0.000000 7 C 2.161861 0.000000 8 H 2.485775 1.084177 0.000000 9 H 3.049508 1.087995 1.751018 0.000000 10 C 2.142411 2.525227 2.768921 2.719388 0.000000 11 H 3.074942 2.877428 3.232252 2.640820 1.077696 12 C 2.768921 1.507246 2.142411 2.133243 3.858848 13 C 3.468693 2.505803 2.645061 3.220440 4.847537 14 H 4.294580 3.486539 3.715170 4.117057 5.809274 15 H 3.642616 2.769155 2.463421 3.549183 4.953223 16 H 3.232252 2.196094 3.074942 2.508230 4.245219 11 12 13 14 15 11 H 0.000000 12 C 4.245219 0.000000 13 C 5.357297 1.315636 0.000000 14 H 6.303737 2.092006 1.073527 0.000000 15 H 5.541982 2.093956 1.074824 1.822762 0.000000 16 H 4.495654 1.077696 2.072454 2.416330 3.043577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046347 2.822421 -0.614108 2 1 0 0.581947 2.625590 -1.524953 3 1 0 -0.394653 3.797307 -0.527059 4 6 0 0.549825 0.545257 0.302450 5 1 0 1.189760 0.397243 1.169807 6 1 0 1.167289 0.426857 -0.580817 7 6 0 -0.549825 -0.545257 0.302450 8 1 0 -1.167289 -0.426857 -0.580817 9 1 0 -1.189760 -0.397243 1.169807 10 6 0 -0.046347 1.928867 0.347072 11 1 0 -0.581511 2.171306 1.250539 12 6 0 0.046347 -1.928867 0.347072 13 6 0 -0.046347 -2.822421 -0.614108 14 1 0 0.394653 -3.797307 -0.527059 15 1 0 -0.581947 -2.625590 -1.524953 16 1 0 0.581511 -2.171306 1.250539 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002249 1.4220080 1.3773743 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721834948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994972 0.000000 0.000000 0.100155 Ang= 11.50 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525854 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000992691 -0.000945304 0.000536409 2 1 0.000576710 0.000263896 -0.000099160 3 1 0.000393357 0.000654625 -0.000000352 4 6 -0.000232637 -0.001986821 0.000204913 5 1 -0.000180947 0.000535609 0.000409291 6 1 -0.000098207 0.000540111 0.000021417 7 6 0.000232637 0.001986821 0.000204913 8 1 0.000098207 -0.000540111 0.000021417 9 1 0.000180947 -0.000535609 0.000409291 10 6 -0.001128409 -0.000607820 -0.001787605 11 1 0.000158418 0.000470012 0.000715087 12 6 0.001128409 0.000607820 -0.001787605 13 6 0.000992691 0.000945304 0.000536409 14 1 -0.000393357 -0.000654625 -0.000000352 15 1 -0.000576710 -0.000263896 -0.000099160 16 1 -0.000158418 -0.000470012 0.000715087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986821 RMS 0.000752503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833933 RMS 0.000448550 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.22998688D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280167 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 3.46D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R9 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R10 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R11 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A5 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A6 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A13 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A14 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A15 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A16 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A17 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A18 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A19 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D2 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D3 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D4 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D5 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D6 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D7 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D8 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D9 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D10 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D11 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 2.18006 0.00023 -0.01681 0.02732 0.01051 2.19057 D15 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D16 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D17 -3.02204 -0.00042 -0.01738 -0.00460 -0.02200 -3.04403 D18 -2.00184 0.00026 -0.01684 0.02758 0.01076 -1.99108 D19 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D20 -2.00184 0.00026 -0.01684 0.02758 0.01076 -1.99108 D21 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D22 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D23 -3.02204 -0.00042 -0.01738 -0.00460 -0.02200 -3.04403 D24 2.18006 0.00023 -0.01681 0.02732 0.01051 2.19057 D25 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.036997 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815270 0.059093 0.611520 2 1 0 -2.628265 -0.483713 1.520020 3 1 0 -3.764434 0.555217 0.540450 4 6 0 -0.565015 -0.531403 -0.316915 5 1 0 -0.439685 -1.175086 -1.183812 6 1 0 -0.467886 -1.149415 0.567954 7 6 0 0.565015 0.531403 -0.316915 8 1 0 0.467886 1.149415 0.567954 9 1 0 0.439685 1.175086 -1.183812 10 6 0 -1.928125 0.114793 -0.359060 11 1 0 -2.149575 0.674123 -1.252586 12 6 0 1.928125 -0.114793 -0.359060 13 6 0 2.815270 -0.059093 0.611520 14 1 0 3.764434 -0.555217 0.540450 15 1 0 2.628265 0.483713 1.520020 16 1 0 2.149575 -0.674123 -1.252586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 2.504861 2.762898 3.485987 0.000000 5 H 3.223325 3.546631 4.125650 1.086989 0.000000 6 H 2.640569 2.452922 3.711301 1.083681 1.752181 7 C 3.537145 3.821234 4.413589 1.551298 2.161721 8 H 3.459742 3.627629 4.273916 2.162181 3.048881 9 H 3.881159 4.413008 4.586059 2.161721 2.509303 10 C 1.316114 2.092689 2.091679 1.509111 2.135289 11 H 2.072753 3.042544 2.415964 2.199911 2.519530 12 C 4.844797 4.942442 5.802005 2.528060 2.722308 13 C 5.631781 5.535138 6.608701 3.537145 3.881159 14 H 6.608701 6.467710 7.610317 4.413589 4.586059 15 H 5.535138 5.344813 6.467710 3.821234 4.413008 16 H 5.353708 5.527329 6.300933 2.874865 2.638174 6 7 8 9 10 6 H 0.000000 7 C 2.162181 0.000000 8 H 2.481993 1.083681 0.000000 9 H 3.048881 1.086989 1.752181 0.000000 10 C 2.142399 2.528060 2.769597 2.722308 0.000000 11 H 3.076968 2.874865 3.223565 2.638174 1.077163 12 C 2.769597 1.509111 2.142399 2.135289 3.863078 13 C 3.459742 2.504861 2.640569 3.223325 4.844797 14 H 4.273916 3.485987 3.711301 4.125650 5.802005 15 H 3.627629 2.762898 2.452922 3.546631 4.942442 16 H 3.223565 2.199911 3.076968 2.519530 4.248343 11 12 13 14 15 11 H 0.000000 12 C 4.248343 0.000000 13 C 5.353708 1.316114 0.000000 14 H 6.300933 2.091679 1.073360 0.000000 15 H 5.527329 2.092689 1.074700 1.824778 0.000000 16 H 4.505604 1.077163 2.072753 2.415964 3.042544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044081 2.815545 -0.619986 2 1 0 0.579672 2.608781 -1.528485 3 1 0 -0.416939 3.782247 -0.548915 4 6 0 0.551745 0.545168 0.308450 5 1 0 1.190405 0.396342 1.175347 6 1 0 1.165784 0.425464 -0.576419 7 6 0 -0.551745 -0.545168 0.308450 8 1 0 -1.165784 -0.425464 -0.576419 9 1 0 -1.190405 -0.396342 1.175347 10 6 0 -0.044081 1.931036 0.350595 11 1 0 -0.594923 2.172828 1.244121 12 6 0 0.044081 -1.931036 0.350595 13 6 0 -0.044081 -2.815545 -0.619986 14 1 0 0.416939 -3.782247 -0.548915 15 1 0 -0.579672 -2.608781 -1.528485 16 1 0 0.594923 -2.172828 1.244121 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517439 1.4261407 1.3802678 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581625308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000559 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591465 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000105906 0.000188617 0.000185590 2 1 -0.000028194 -0.000108084 -0.000154343 3 1 -0.000125605 -0.000194451 -0.000098636 4 6 -0.000454151 -0.000853829 -0.000310157 5 1 0.000001573 0.000007139 0.000074847 6 1 -0.000093089 0.000063771 0.000004143 7 6 0.000454151 0.000853829 -0.000310157 8 1 0.000093089 -0.000063771 0.000004143 9 1 -0.000001573 -0.000007139 0.000074847 10 6 0.000371532 0.000595994 0.000320978 11 1 -0.000027805 -0.000248974 -0.000022422 12 6 -0.000371532 -0.000595994 0.000320978 13 6 -0.000105906 -0.000188617 0.000185590 14 1 0.000125605 0.000194451 -0.000098636 15 1 0.000028194 0.000108084 -0.000154343 16 1 0.000027805 0.000248974 -0.000022422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853829 RMS 0.000280644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558673 RMS 0.000130257 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20986891D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80234 0.21943 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599669 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 6.38D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R9 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R10 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R11 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A5 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A6 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A13 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A14 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A15 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A16 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A17 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A18 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D2 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D3 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D4 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D5 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D6 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D7 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D8 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D9 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D10 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D11 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D15 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D16 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D17 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D18 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D19 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D20 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D21 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D22 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D23 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D24 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D25 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.049570 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821627 0.052732 0.609744 2 1 0 -2.641505 -0.509571 1.507577 3 1 0 -3.771030 0.548776 0.540924 4 6 0 -0.568602 -0.528278 -0.317560 5 1 0 -0.449958 -1.170666 -1.186177 6 1 0 -0.474038 -1.148818 0.565749 7 6 0 0.568602 0.528278 -0.317560 8 1 0 0.474038 1.148818 0.565749 9 1 0 0.449958 1.170666 -1.186177 10 6 0 -1.927853 0.126367 -0.353667 11 1 0 -2.143694 0.700354 -1.239021 12 6 0 1.927853 -0.126367 -0.353667 13 6 0 2.821627 -0.052732 0.609744 14 1 0 3.771030 -0.548776 0.540924 15 1 0 2.641505 0.509571 1.507577 16 1 0 2.143694 -0.700354 -1.239021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 2.504713 2.761957 3.486056 0.000000 5 H 3.216651 3.535001 4.119330 1.086845 0.000000 6 H 2.637581 2.448181 3.708450 1.083627 1.752227 7 C 3.546785 3.835758 4.423779 1.552270 2.162953 8 H 3.473435 3.652931 4.287339 2.163327 3.050085 9 H 3.895943 4.431326 4.602865 2.162953 2.508322 10 C 1.316212 2.092354 2.091895 1.509114 2.135308 11 H 2.072905 3.042291 2.416485 2.199896 2.524332 12 C 4.849515 4.948748 5.808044 2.528858 2.727199 13 C 5.644239 5.555233 6.620399 3.546785 3.895943 14 H 6.620399 6.485103 7.621503 4.423779 4.602865 15 H 5.555233 5.380412 6.485103 3.835758 4.431326 16 H 5.351587 5.520718 6.301785 2.869713 2.636478 6 7 8 9 10 6 H 0.000000 7 C 2.163327 0.000000 8 H 2.485555 1.083627 0.000000 9 H 3.050085 1.086845 1.752227 0.000000 10 C 2.141261 2.528858 2.767637 2.727199 0.000000 11 H 3.076424 2.869713 3.211049 2.636478 1.076987 12 C 2.767637 1.509114 2.141261 2.135308 3.863980 13 C 3.473435 2.504713 2.637581 3.216651 4.849515 14 H 4.287339 3.486056 3.708450 4.119330 5.808044 15 H 3.652931 2.761957 2.448181 3.535001 4.948748 16 H 3.211049 2.199896 3.076424 2.524332 4.247919 11 12 13 14 15 11 H 0.000000 12 C 4.247919 0.000000 13 C 5.351587 1.316212 0.000000 14 H 6.301785 2.091895 1.073389 0.000000 15 H 5.520718 2.092354 1.074585 1.824923 0.000000 16 H 4.510397 1.076987 2.072905 2.416485 3.042291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053631 2.821610 -0.617563 2 1 0 0.608747 2.620427 -1.515397 3 1 0 -0.406285 3.789031 -0.548743 4 6 0 0.549329 0.548291 0.309741 5 1 0 1.186790 0.405525 1.178357 6 1 0 1.165865 0.430411 -0.573568 7 6 0 -0.549329 -0.548291 0.309741 8 1 0 -1.165865 -0.430411 -0.573568 9 1 0 -1.186790 -0.405525 1.178357 10 6 0 -0.053631 1.931245 0.345847 11 1 0 -0.619077 2.168563 1.231201 12 6 0 0.053631 -1.931245 0.345847 13 6 0 -0.053631 -2.821610 -0.617563 14 1 0 0.406285 -3.789031 -0.548743 15 1 0 -0.608747 -2.620427 -1.515397 16 1 0 0.619077 -2.168563 1.231201 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161089 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745555884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000338 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000094456 0.000044229 -0.000100258 2 1 -0.000009732 0.000004740 0.000001690 3 1 -0.000003589 -0.000015791 0.000001557 4 6 -0.000219746 0.000030035 0.000044425 5 1 0.000049780 0.000030345 -0.000055870 6 1 0.000048124 0.000018891 0.000011309 7 6 0.000219746 -0.000030035 0.000044425 8 1 -0.000048124 -0.000018891 0.000011309 9 1 -0.000049780 -0.000030345 -0.000055870 10 6 0.000022756 -0.000076542 0.000132470 11 1 0.000011041 0.000004200 -0.000035323 12 6 -0.000022756 0.000076542 0.000132470 13 6 -0.000094456 -0.000044229 -0.000100258 14 1 0.000003589 0.000015791 0.000001557 15 1 0.000009732 -0.000004740 0.000001690 16 1 -0.000011041 -0.000004200 -0.000035323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219746 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127959 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42033282D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331413 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 6.84D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R9 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R10 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R11 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A5 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A6 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A13 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A14 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A15 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A16 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A17 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A18 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D2 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D3 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D4 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D5 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D6 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D7 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D8 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D9 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D10 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D11 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D15 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D16 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D17 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D18 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D19 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D20 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D21 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D22 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D23 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D24 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D25 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010857 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820858 0.054357 0.609521 2 1 0 -2.640093 -0.504093 1.509624 3 1 0 -3.770659 0.549399 0.539011 4 6 0 -0.568059 -0.528884 -0.316504 5 1 0 -0.447697 -1.171531 -1.184741 6 1 0 -0.473197 -1.148579 0.567370 7 6 0 0.568059 0.528884 -0.316504 8 1 0 0.473197 1.148579 0.567370 9 1 0 0.447697 1.171531 -1.184741 10 6 0 -1.927647 0.124404 -0.354520 11 1 0 -2.144170 0.694609 -1.242193 12 6 0 1.927647 -0.124404 -0.354520 13 6 0 2.820858 -0.054357 0.609521 14 1 0 3.770659 -0.549399 0.539011 15 1 0 2.640093 0.504093 1.509624 16 1 0 2.144170 -0.694609 -1.242193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 2.504555 2.762007 3.485864 0.000000 5 H 3.217774 3.537185 4.120073 1.086884 0.000000 6 H 2.638246 2.449213 3.709069 1.083630 1.752447 7 C 3.545060 3.833278 4.422307 1.552300 2.162639 8 H 3.471296 3.648526 4.286039 2.163176 3.049729 9 H 3.892416 4.427388 4.599227 2.162639 2.508320 10 C 1.316095 2.092276 2.091820 1.508878 2.135174 11 H 2.072842 3.042256 2.416451 2.199537 2.522658 12 C 4.848673 4.948075 5.807160 2.528556 2.725436 13 C 5.642763 5.552876 6.619485 3.545060 3.892416 14 H 6.619485 6.483971 7.620947 4.422307 4.599227 15 H 5.552876 5.375575 6.483971 3.833278 4.427388 16 H 5.351756 5.522496 6.301226 2.870636 2.636006 6 7 8 9 10 6 H 0.000000 7 C 2.163176 0.000000 8 H 2.484471 1.083630 0.000000 9 H 3.049729 1.086884 1.752447 0.000000 10 C 2.141446 2.528556 2.768189 2.725436 0.000000 11 H 3.076363 2.870636 3.214221 2.636006 1.077023 12 C 2.768189 1.508878 2.141446 2.135174 3.863315 13 C 3.471296 2.504555 2.638246 3.217774 4.848673 14 H 4.286039 3.485864 3.709069 4.120073 5.807160 15 H 3.648526 2.762007 2.449213 3.537185 4.948075 16 H 3.214221 2.199537 3.076363 2.522658 4.247169 11 12 13 14 15 11 H 0.000000 12 C 4.247169 0.000000 13 C 5.351756 1.316095 0.000000 14 H 6.301226 2.091820 1.073388 0.000000 15 H 5.522496 2.092276 1.074583 1.824860 0.000000 16 H 4.507748 1.077023 2.072842 2.416451 3.042256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 2.820906 -0.617345 2 1 0 0.603054 2.619261 -1.517448 3 1 0 -0.407162 3.788658 -0.546835 4 6 0 0.549880 0.547760 0.308680 5 1 0 1.187544 0.403308 1.176917 6 1 0 1.165567 0.429653 -0.575194 7 6 0 -0.549880 -0.547760 0.308680 8 1 0 -1.165567 -0.429653 -0.575194 9 1 0 -1.187544 -0.403308 1.176917 10 6 0 -0.051799 1.930963 0.346696 11 1 0 -0.613455 2.168783 1.234369 12 6 0 0.051799 -1.930963 0.346696 13 6 0 -0.051799 -2.820906 -0.617345 14 1 0 0.407162 -3.788658 -0.546835 15 1 0 -0.603054 -2.619261 -1.517448 16 1 0 0.613455 -2.168783 1.234369 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "app2_15hexadiene_optnewww.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000024417 0.000005549 0.000006446 2 1 -0.000002236 -0.000002957 0.000004038 3 1 0.000002854 0.000001259 0.000003786 4 6 -0.000071405 -0.000030635 -0.000000258 5 1 0.000008476 0.000002647 -0.000001276 6 1 0.000010440 0.000002995 -0.000006871 7 6 0.000071405 0.000030635 -0.000000258 8 1 -0.000010440 -0.000002995 -0.000006871 9 1 -0.000008476 -0.000002647 -0.000001276 10 6 0.000028562 -0.000008637 0.000003153 11 1 0.000000014 -0.000000895 -0.000009018 12 6 -0.000028562 0.000008637 0.000003153 13 6 0.000024417 -0.000005549 0.000006446 14 1 -0.000002854 -0.000001259 0.000003786 15 1 0.000002236 0.000002957 0.000004038 16 1 -0.000000014 0.000000895 -0.000009018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071405 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37406012D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045913 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.41D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R11 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A5 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A6 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A13 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A14 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A15 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A16 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A17 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A18 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D2 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D3 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D4 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D5 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D6 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D7 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D8 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D9 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D10 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D11 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D15 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D16 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D17 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D18 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D19 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D20 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D21 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D22 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D23 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D24 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D25 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090831D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5523 -DE/DX = 0.0001 ! ! R7 R(4,10) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,16) 1.077 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8621 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7752 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.6125 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.0027 -DE/DX = 0.0 ! ! A8 A(6,4,10) 110.3056 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.3737 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.0027 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(4,7,12) 111.3737 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.6829 -DE/DX = 0.0 ! ! A14 A(8,7,12) 110.3056 -DE/DX = 0.0 ! ! A15 A(9,7,12) 109.6125 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.7526 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.6999 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5396 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(7,12,16) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.8069 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) -1.0232 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) -179.9562 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) 179.1468 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) 0.2138 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -177.9177 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 64.9284 -DE/DX = 0.0 ! ! D7 D(5,4,7,12) -55.9854 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -60.7638 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.9177 -DE/DX = 0.0 ! ! D10 D(6,4,7,12) 61.1685 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 61.1685 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -55.9854 -DE/DX = 0.0 ! ! D13 D(10,4,7,12) -176.8993 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) 124.4214 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -56.6059 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 6.0181 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -175.0091 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) -115.1563 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 63.8164 -DE/DX = 0.0 ! ! D20 D(4,7,12,13) -115.1563 -DE/DX = 0.0 ! ! D21 D(4,7,12,16) 63.8164 -DE/DX = 0.0 ! ! D22 D(8,7,12,13) 6.0181 -DE/DX = 0.0 ! ! D23 D(8,7,12,16) -175.0091 -DE/DX = 0.0 ! ! D24 D(9,7,12,13) 124.4214 -DE/DX = 0.0 ! ! D25 D(9,7,12,16) -56.6059 -DE/DX = 0.0 ! ! D26 D(7,12,13,14) 179.1468 -DE/DX = 0.0 ! ! D27 D(7,12,13,15) -1.0232 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.2138 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820858 0.054357 0.609521 2 1 0 -2.640093 -0.504093 1.509624 3 1 0 -3.770659 0.549399 0.539011 4 6 0 -0.568059 -0.528884 -0.316504 5 1 0 -0.447697 -1.171531 -1.184741 6 1 0 -0.473197 -1.148579 0.567370 7 6 0 0.568059 0.528884 -0.316504 8 1 0 0.473197 1.148579 0.567370 9 1 0 0.447697 1.171531 -1.184741 10 6 0 -1.927647 0.124404 -0.354520 11 1 0 -2.144170 0.694609 -1.242193 12 6 0 1.927647 -0.124404 -0.354520 13 6 0 2.820858 -0.054357 0.609521 14 1 0 3.770659 -0.549399 0.539011 15 1 0 2.640093 0.504093 1.509624 16 1 0 2.144170 -0.694609 -1.242193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 2.504555 2.762007 3.485864 0.000000 5 H 3.217774 3.537185 4.120073 1.086884 0.000000 6 H 2.638246 2.449213 3.709069 1.083630 1.752447 7 C 3.545060 3.833278 4.422307 1.552300 2.162639 8 H 3.471296 3.648526 4.286039 2.163176 3.049729 9 H 3.892416 4.427388 4.599227 2.162639 2.508320 10 C 1.316095 2.092276 2.091820 1.508878 2.135174 11 H 2.072842 3.042256 2.416451 2.199537 2.522658 12 C 4.848673 4.948075 5.807160 2.528556 2.725436 13 C 5.642763 5.552876 6.619485 3.545060 3.892416 14 H 6.619485 6.483971 7.620947 4.422307 4.599227 15 H 5.552876 5.375575 6.483971 3.833278 4.427388 16 H 5.351756 5.522496 6.301226 2.870636 2.636006 6 7 8 9 10 6 H 0.000000 7 C 2.163176 0.000000 8 H 2.484471 1.083630 0.000000 9 H 3.049729 1.086884 1.752447 0.000000 10 C 2.141446 2.528556 2.768189 2.725436 0.000000 11 H 3.076363 2.870636 3.214221 2.636006 1.077023 12 C 2.768189 1.508878 2.141446 2.135174 3.863315 13 C 3.471296 2.504555 2.638246 3.217774 4.848673 14 H 4.286039 3.485864 3.709069 4.120073 5.807160 15 H 3.648526 2.762007 2.449213 3.537185 4.948075 16 H 3.214221 2.199537 3.076363 2.522658 4.247169 11 12 13 14 15 11 H 0.000000 12 C 4.247169 0.000000 13 C 5.351756 1.316095 0.000000 14 H 6.301226 2.091820 1.073388 0.000000 15 H 5.522496 2.092276 1.074583 1.824860 0.000000 16 H 4.507748 1.077023 2.072842 2.416451 3.042256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 2.820906 -0.617345 2 1 0 0.603054 2.619261 -1.517448 3 1 0 -0.407162 3.788658 -0.546835 4 6 0 0.549880 0.547760 0.308680 5 1 0 1.187544 0.403308 1.176917 6 1 0 1.165567 0.429653 -0.575194 7 6 0 -0.549880 -0.547760 0.308680 8 1 0 -1.165567 -0.429653 -0.575194 9 1 0 -1.187544 -0.403308 1.176917 10 6 0 -0.051799 1.930963 0.346696 11 1 0 -0.613455 2.168783 1.234369 12 6 0 0.051799 -1.930963 0.346696 13 6 0 -0.051799 -2.820906 -0.617345 14 1 0 0.407162 -3.788658 -0.546835 15 1 0 -0.603054 -2.619261 -1.517448 16 1 0 0.613455 -2.168783 1.234369 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.399774 0.396082 -0.079776 0.000964 0.001737 2 H 0.399774 0.468200 -0.021613 -0.001871 0.000058 0.002201 3 H 0.396082 -0.021613 0.466465 0.002631 -0.000062 0.000057 4 C -0.079776 -0.001871 0.002631 5.464907 0.385503 0.389223 5 H 0.000964 0.000058 -0.000062 0.385503 0.512173 -0.022514 6 H 0.001737 0.002201 0.000057 0.389223 -0.022514 0.488041 7 C 0.000823 0.000055 -0.000068 0.233633 -0.050094 -0.042666 8 H 0.000842 0.000054 -0.000009 -0.042666 0.003074 -0.001121 9 H 0.000192 0.000004 0.000000 -0.050094 -0.000965 0.003074 10 C 0.545288 -0.054735 -0.051328 0.272591 -0.048110 -0.047386 11 H -0.040748 0.002314 -0.002132 -0.040288 -0.000486 0.002134 12 C -0.000035 -0.000002 0.000001 -0.081859 0.000337 0.000413 13 C 0.000000 0.000000 0.000000 0.000823 0.000192 0.000842 14 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000009 15 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000054 16 H 0.000000 0.000000 0.000000 -0.000070 0.001577 0.000191 7 8 9 10 11 12 1 C 0.000823 0.000842 0.000192 0.545288 -0.040748 -0.000035 2 H 0.000055 0.000054 0.000004 -0.054735 0.002314 -0.000002 3 H -0.000068 -0.000009 0.000000 -0.051328 -0.002132 0.000001 4 C 0.233633 -0.042666 -0.050094 0.272591 -0.040288 -0.081859 5 H -0.050094 0.003074 -0.000965 -0.048110 -0.000486 0.000337 6 H -0.042666 -0.001121 0.003074 -0.047386 0.002134 0.000413 7 C 5.464907 0.389223 0.385503 -0.081859 -0.000070 0.272591 8 H 0.389223 0.488041 -0.022514 0.000413 0.000191 -0.047386 9 H 0.385503 -0.022514 0.512173 0.000337 0.001577 -0.048110 10 C -0.081859 0.000413 0.000337 5.269494 0.397885 0.004570 11 H -0.000070 0.000191 0.001577 0.397885 0.460062 -0.000063 12 C 0.272591 -0.047386 -0.048110 0.004570 -0.000063 5.269494 13 C -0.079776 0.001737 0.000964 -0.000035 0.000000 0.545288 14 H 0.002631 0.000057 -0.000062 0.000001 0.000000 -0.051328 15 H -0.001871 0.002201 0.000058 -0.000002 0.000000 -0.054735 16 H -0.040288 0.002134 -0.000486 -0.000063 0.000002 0.397885 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000823 -0.000068 0.000055 -0.000070 5 H 0.000192 0.000000 0.000004 0.001577 6 H 0.000842 -0.000009 0.000054 0.000191 7 C -0.079776 0.002631 -0.001871 -0.040288 8 H 0.001737 0.000057 0.002201 0.002134 9 H 0.000964 -0.000062 0.000058 -0.000486 10 C -0.000035 0.000001 -0.000002 -0.000063 11 H 0.000000 0.000000 0.000000 0.000002 12 C 0.545288 -0.051328 -0.054735 0.397885 13 C 5.194367 0.396082 0.399774 -0.040748 14 H 0.396082 0.466465 -0.021613 -0.002132 15 H 0.399774 -0.021613 0.468200 0.002314 16 H -0.040748 -0.002132 0.002314 0.460062 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.452674 5 H 0.218349 6 H 0.225730 7 C -0.452674 8 H 0.225730 9 H 0.218349 10 C -0.207061 11 H 0.219624 12 C -0.207061 13 C -0.419508 14 H 0.209976 15 H 0.205563 16 H 0.219624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C -0.008595 7 C -0.008595 10 C 0.012563 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= -1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= -1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6154 XYZ= -5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3767 YYYY= -982.8678 ZZZZ= -120.6280 XXXY= -10.8427 XXXZ= 0.0000 YYYX= -48.9398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9538 N-N= 2.132979188953D+02 E-N=-9.647767099227D+02 KE= 2.312831321640D+02 Symmetry A KE= 1.169401543488D+02 Symmetry B KE= 1.143429778151D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\03-Feb-2014\0\\# op t rhf/3-21g geom=connectivity\\APP 1,5 HEXADIENE- OPTIMIZATION\\0,1\C, -2.8208577847,0.0543571346,0.609521099\H,-2.6400931213,-0.5040928153,1 .5096241737\H,-3.7706589554,0.5493993516,0.5390109477\C,-0.5680585061, -0.5288842308,-0.3165037198\H,-0.4476967386,-1.1715311471,-1.184740775 9\H,-0.4731968956,-1.1485789619,0.5673702495\C,0.5680585061,0.52888423 08,-0.3165037198\H,0.4731968956,1.1485789619,0.5673702495\H,0.44769673 86,1.1715311471,-1.1847407759\C,-1.9276474126,0.1244038616,-0.35451985 08\H,-2.1441702021,0.6946087853,-1.242192604\C,1.9276474126,-0.1244038 616,-0.3545198508\C,2.8208577847,-0.0543571346,0.609521099\H,3.7706589 554,-0.5493993516,0.5390109477\H,2.6400931213,0.5040928153,1.509624173 7\H,2.1441702021,-0.6946087853,-1.242192604\\Version=EM64M-G09RevD.01\ State=1-A\HF=-231.6926024\RMSD=2.500e-09\RMSF=1.824e-05\Dipole=0.,0.,- 0.0795188\Quadrupole=-0.188607,-1.2071373,1.3957443,-1.4092328,0.,0.\P G=C02 [X(C6H10)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 45.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 14:22:12 2014.