Entering Link 1 = C:\G09W\l1.exe PID= 752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2014 ****************************************** %chk=C:\Users\Zhou\Desktop\Comp\dieneantilow.chk -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=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=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95988 0.09456 0.09934 H -2.33663 -0.75845 -0.07046 H -3.91885 -0.22801 0.44751 C -2.30851 1.00364 1.15807 H -1.34954 1.32621 0.8099 H -2.93175 1.85665 1.32787 C -2.14034 0.22074 2.47352 H -1.9914 -0.83859 2.45034 C -3.12805 0.87745 -1.2161 H -3.27698 1.93679 -1.19293 C -2.18098 0.87348 3.66046 H -2.32992 1.93281 3.68364 H -2.06413 0.32953 4.57444 C -3.08741 0.22471 -2.40305 H -3.20425 0.76867 -3.31703 H -2.93847 -0.83462 -2.42623 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(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9999 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 -2.959876 0.094562 0.099342 2 1 0 -2.336632 -0.758453 -0.070460 3 1 0 -3.918846 -0.228011 0.447512 4 6 0 -2.308509 1.003636 1.158070 5 1 0 -1.349538 1.326208 0.809900 6 1 0 -2.931752 1.856651 1.327872 7 6 0 -2.140337 0.220743 2.473516 8 1 0 -1.991402 -0.838588 2.450338 9 6 0 -3.128047 0.877455 -1.216104 10 1 0 -3.276982 1.936785 -1.192926 11 6 0 -2.180978 0.873483 3.660463 12 1 0 -2.329915 1.932814 3.683641 13 1 0 -2.064131 0.329525 4.574442 14 6 0 -3.087406 0.224714 -2.403051 15 1 0 -3.204253 0.768672 -3.317030 16 1 0 -2.938468 -0.834616 -2.426229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.545589 2.845902 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067328 2.790944 2.708485 2.845902 11 C 3.727598 4.075197 3.815302 2.509019 3.003658 12 H 4.077159 4.619116 4.203141 2.691159 3.096368 13 H 4.569911 4.778395 4.558768 3.490808 3.959267 14 C 2.509019 2.640315 3.003658 3.727598 3.815302 15 H 3.490808 3.691219 3.959267 4.569911 4.558768 16 H 2.691159 2.432624 3.096369 4.077158 4.203141 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.756972 1.070000 0.000000 11 C 2.640315 1.355200 2.105120 4.967682 5.087949 12 H 2.432624 2.105120 3.052261 5.075263 4.967681 13 H 3.691219 2.105120 2.425200 5.912915 6.108749 14 C 4.075197 4.967682 5.087949 1.355200 2.105120 15 H 4.778395 5.912915 6.108750 2.105120 2.425200 16 H 4.619116 5.075263 4.967681 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 7.052906 7.150460 7.985490 1.070000 0.000000 16 H 6.367042 6.734948 7.150460 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325684 -0.454537 -0.529364 2 1 0 0.297560 -1.307552 -0.699166 3 1 0 -1.284654 -0.777109 -0.181194 4 6 0 0.325684 0.454537 0.529364 5 1 0 1.284654 0.777109 0.181194 6 1 0 -0.297560 1.307552 0.699166 7 6 0 0.493855 -0.328356 1.844810 8 1 0 0.642790 -1.387687 1.821632 9 6 0 -0.493855 0.328356 -1.844810 10 1 0 -0.642790 1.387687 -1.821632 11 6 0 0.453214 0.324385 3.031757 12 1 0 0.304277 1.383715 3.054935 13 1 0 0.570061 -0.219573 3.945736 14 6 0 -0.453214 -0.324385 -3.031757 15 1 0 -0.570061 0.219573 -3.945736 16 1 0 -0.304277 -1.383715 -3.054935 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753040 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458805787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.680294544 A.U. after 11 cycles Convg = 0.5384D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.392744 0.382889 0.235494 -0.046820 -0.044334 2 H 0.392744 0.490198 -0.022753 -0.044334 -0.001510 0.003005 3 H 0.382889 -0.022753 0.492632 -0.046820 0.003303 -0.001510 4 C 0.235494 -0.044334 -0.046820 5.451121 0.382889 0.392744 5 H -0.046820 -0.001510 0.003303 0.382889 0.492632 -0.022753 6 H -0.044334 0.003005 -0.001510 0.392744 -0.022753 0.490198 7 C -0.079870 -0.001007 0.000297 0.277539 -0.045504 -0.045351 8 H -0.002282 0.001669 0.000477 -0.032422 0.001060 0.001724 9 C 0.277539 -0.045351 -0.045504 -0.079870 0.000297 -0.001007 10 H -0.032422 0.001724 0.001060 -0.002282 0.000477 0.001669 11 C 0.002974 0.000064 0.000133 -0.085311 -0.001327 -0.000133 12 H 0.000020 0.000001 0.000007 -0.001583 0.000271 0.001584 13 H -0.000074 0.000001 -0.000003 0.002666 -0.000059 0.000062 14 C -0.085311 -0.000133 -0.001327 0.002974 0.000133 0.000064 15 H 0.002666 0.000062 -0.000059 -0.000074 -0.000003 0.000001 16 H -0.001583 0.001584 0.000271 0.000020 0.000007 0.000001 7 8 9 10 11 12 1 C -0.079870 -0.002282 0.277539 -0.032422 0.002974 0.000020 2 H -0.001007 0.001669 -0.045351 0.001724 0.000064 0.000001 3 H 0.000297 0.000477 -0.045504 0.001060 0.000133 0.000007 4 C 0.277539 -0.032422 -0.079870 -0.002282 -0.085311 -0.001583 5 H -0.045504 0.001060 0.000297 0.000477 -0.001327 0.000271 6 H -0.045351 0.001724 -0.001007 0.001669 -0.000133 0.001584 7 C 5.278820 0.398196 0.004563 0.000020 0.540405 -0.054113 8 H 0.398196 0.446657 0.000020 0.000001 -0.038773 0.001977 9 C 0.004563 0.000020 5.278820 0.398196 -0.000074 0.000000 10 H 0.000020 0.000001 0.398196 0.446657 0.000000 0.000000 11 C 0.540405 -0.038773 -0.000074 0.000000 5.213514 0.400332 12 H -0.054113 0.001977 0.000000 0.000000 0.400332 0.463262 13 H -0.051049 -0.001300 0.000000 0.000000 0.393662 -0.018968 14 C -0.000074 0.000000 0.540405 -0.038773 0.000000 0.000000 15 H 0.000000 0.000000 -0.051049 -0.001300 0.000000 0.000000 16 H 0.000000 0.000000 -0.054113 0.001977 0.000000 0.000000 13 14 15 16 1 C -0.000074 -0.085311 0.002666 -0.001583 2 H 0.000001 -0.000133 0.000062 0.001584 3 H -0.000003 -0.001327 -0.000059 0.000271 4 C 0.002666 0.002974 -0.000074 0.000020 5 H -0.000059 0.000133 -0.000003 0.000007 6 H 0.000062 0.000064 0.000001 0.000001 7 C -0.051049 -0.000074 0.000000 0.000000 8 H -0.001300 0.000000 0.000000 0.000000 9 C 0.000000 0.540405 -0.051049 -0.054113 10 H 0.000000 -0.038773 -0.001300 0.001977 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.393662 0.400332 15 H 0.000000 0.393662 0.465117 -0.018968 16 H 0.000000 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.452752 2 H 0.224036 3 H 0.236906 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 4 C 0.008191 7 C 0.000122 9 C 0.000122 11 C -0.008312 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4019 YY= -36.0888 ZZ= -39.1445 XY= -1.0852 XZ= -0.1535 YZ= -0.1856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1902 YY= 3.1229 ZZ= 0.0673 XY= -1.0852 XZ= -0.1535 YZ= -0.1856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.2513 YYYY= -107.9681 ZZZZ= -1042.6787 XXXY= -4.0880 XXXZ= -112.1594 YYYX= -8.0678 YYYZ= -25.1456 ZZZX= -85.6200 ZZZY= -35.2651 XXYY= -35.9308 XXZZ= -228.7272 YYZZ= -189.1267 XXYZ= -12.2706 YYXZ= -30.6850 ZZXY= -8.6855 N-N= 2.109458805787D+02 E-N=-9.599511015065D+02 KE= 2.311246842224D+02 Symmetry AG KE= 1.171338531535D+02 Symmetry AU KE= 1.139908310689D+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 0.002359067 0.034389037 -0.014213708 2 1 0.003376529 -0.008504374 -0.002464696 3 1 -0.009189683 -0.004011704 0.004563312 4 6 -0.002359067 -0.034389037 0.014213708 5 1 0.009189683 0.004011704 -0.004563312 6 1 -0.003376529 0.008504374 0.002464696 7 6 -0.003649589 0.048009115 0.037785824 8 1 0.001271193 -0.002623009 -0.004048546 9 6 0.003649589 -0.048009115 -0.037785824 10 1 -0.001271193 0.002623009 0.004048546 11 6 0.002152599 -0.033364857 -0.043001422 12 1 -0.000592943 0.001940650 0.004844294 13 1 0.000091066 0.003561977 0.004623111 14 6 -0.002152599 0.033364857 0.043001422 15 1 -0.000091066 -0.003561977 -0.004623111 16 1 0.000592943 -0.001940650 -0.004844294 ------------------------------------------------------------------- Cartesian Forces: Max 0.048009115 RMS 0.018709225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840190 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52786218D-02 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04011998 RMS(Int)= 0.00112763 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 1.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A3 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A4 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D6 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D7 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D8 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D11 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D12 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D13 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D14 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D15 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D19 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D20 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D21 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D24 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D25 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D26 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 D29 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.110938 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972723 0.106959 0.087953 2 1 0 -2.373787 -0.779584 -0.076584 3 1 0 -3.948540 -0.200057 0.449315 4 6 0 -2.295661 0.991239 1.169459 5 1 0 -1.319845 1.298255 0.808097 6 1 0 -2.894597 1.877781 1.333996 7 6 0 -2.133103 0.267748 2.501437 8 1 0 -1.963743 -0.791861 2.458759 9 6 0 -3.135281 0.830449 -1.244025 10 1 0 -3.304642 1.890058 -1.201347 11 6 0 -2.183471 0.865996 3.670627 12 1 0 -2.358776 1.922023 3.742347 13 1 0 -2.053864 0.317881 4.583839 14 6 0 -3.084913 0.232201 -2.413215 15 1 0 -3.214521 0.780316 -3.326427 16 1 0 -2.909608 -0.823826 -2.484935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082476 0.000000 3 H 1.084924 1.758484 0.000000 4 C 1.552424 2.166689 2.160972 0.000000 5 H 2.160972 2.492161 3.046917 1.084924 0.000000 6 H 2.166689 3.053288 2.492161 1.082476 1.758484 7 C 2.560414 2.793031 2.779542 1.524476 2.142600 8 H 2.728853 2.568316 2.885743 2.225288 2.740050 9 C 1.524476 2.129553 2.142600 2.560414 2.779542 10 H 2.225288 3.042790 2.740050 2.728853 2.885743 11 C 3.746280 4.097040 3.824759 2.506813 3.021055 12 H 4.126256 4.677942 4.227840 2.736803 3.174632 13 H 4.593668 4.798575 4.577373 3.488534 3.969401 14 C 2.506813 2.643720 3.021055 3.746280 3.824759 15 H 3.488534 3.701568 3.969401 4.593668 4.577373 16 H 2.736803 2.467634 3.174632 4.126256 4.227840 6 7 8 9 10 6 H 0.000000 7 C 2.129553 0.000000 8 H 3.042790 1.073907 0.000000 9 C 2.793031 3.917841 4.208919 0.000000 10 H 2.568316 4.208919 4.731498 1.073907 0.000000 11 C 2.643720 1.314322 2.065283 5.006097 5.103122 12 H 2.467634 2.080243 3.028006 5.163177 5.033467 13 H 3.701568 2.084512 2.399087 5.949470 6.124097 14 C 4.097040 5.006097 5.103122 1.314322 2.065283 15 H 4.798575 5.949470 6.124097 2.084512 2.399087 16 H 4.677942 5.163177 5.033467 2.080243 3.028006 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 7.073130 7.211336 8.008326 1.072933 0.000000 16 H 6.424462 6.828041 7.211336 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338531 -0.442140 -0.540753 2 1 0 0.260405 -1.328682 -0.705290 3 1 0 -1.314348 -0.749156 -0.179391 4 6 0 0.338531 0.442140 0.540753 5 1 0 1.314348 0.749156 0.179391 6 1 0 -0.260405 1.328682 0.705290 7 6 0 0.501089 -0.281350 1.872731 8 1 0 0.670450 -1.340959 1.830053 9 6 0 -0.501089 0.281350 -1.872731 10 1 0 -0.670450 1.340959 -1.830053 11 6 0 0.450721 0.316897 3.041921 12 1 0 0.275416 1.372925 3.113641 13 1 0 0.580328 -0.231217 3.955133 14 6 0 -0.450721 -0.316897 -3.041921 15 1 0 -0.580328 0.231217 -3.955133 16 1 0 -0.275416 -1.372925 -3.113641 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162859 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487299162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-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 0.000945705 0.006751020 -0.002089777 2 1 -0.000799931 -0.002686559 0.001633205 3 1 -0.000423589 -0.000685367 0.000859287 4 6 -0.000945705 -0.006751020 0.002089777 5 1 0.000423589 0.000685367 -0.000859287 6 1 0.000799931 0.002686559 -0.001633205 7 6 -0.001502359 0.002059933 -0.005984501 8 1 0.001572186 -0.001701811 -0.001853432 9 6 0.001502359 -0.002059933 0.005984501 10 1 -0.001572186 0.001701811 0.001853432 11 6 -0.000909713 -0.001269727 -0.000687393 12 1 -0.000253763 0.001097694 0.003096746 13 1 0.000081472 0.001867803 0.001123938 14 6 0.000909713 0.001269727 0.000687393 15 1 -0.000081472 -0.001867803 -0.001123938 16 1 0.000253763 -0.001097694 -0.003096746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751020 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843758 RMS 0.001850572 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=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53124837D-03 EMin= 2.34633967D-03 Quartic linear search produced a step of 0.05130. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.07937799 RMS(Int)= 0.00236163 Iteration 2 RMS(Cart)= 0.00320649 RMS(Int)= 0.00002697 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00002679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002679 ClnCor: largest displacement from symmetrization is 5.77D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00151 0.00121 0.00444 0.00565 2.05123 R2 2.05021 0.00086 0.00145 0.00293 0.00438 2.05459 R3 2.93366 -0.00435 0.00120 -0.01368 -0.01247 2.92118 R4 2.88084 -0.00484 -0.00150 -0.01667 -0.01817 2.86267 R5 2.05021 0.00086 0.00145 0.00293 0.00438 2.05459 R6 2.04558 0.00151 0.00121 0.00444 0.00565 2.05123 R7 2.88084 -0.00484 -0.00150 -0.01667 -0.01817 2.86267 R8 2.02939 0.00200 0.00038 0.00524 0.00562 2.03501 R9 2.48371 0.00396 -0.00396 0.00474 0.00077 2.48448 R10 2.02939 0.00200 0.00038 0.00524 0.00562 2.03501 R11 2.48371 0.00396 -0.00396 0.00474 0.00077 2.48448 R12 2.02745 0.00133 0.00028 0.00350 0.00377 2.03122 R13 2.02755 0.00001 0.00028 0.00018 0.00047 2.02801 R14 2.02755 0.00001 0.00028 0.00018 0.00047 2.02801 R15 2.02745 0.00133 0.00028 0.00350 0.00377 2.03122 A1 1.89286 -0.00127 -0.00091 -0.01241 -0.01337 1.87949 A2 1.90825 0.00016 -0.00012 -0.00029 -0.00041 1.90784 A3 1.89112 0.00239 -0.00100 0.01941 0.01840 1.90952 A4 1.89803 0.00098 -0.00065 -0.00006 -0.00073 1.89730 A5 1.90647 0.00096 -0.00021 0.00323 0.00299 1.90947 A6 1.96586 -0.00319 0.00283 -0.01016 -0.00733 1.95853 A7 1.89803 0.00098 -0.00065 -0.00006 -0.00073 1.89730 A8 1.90825 0.00016 -0.00012 -0.00029 -0.00041 1.90784 A9 1.96586 -0.00319 0.00283 -0.01016 -0.00733 1.95853 A10 1.89286 -0.00127 -0.00091 -0.01241 -0.01337 1.87949 A11 1.90647 0.00096 -0.00021 0.00323 0.00299 1.90947 A12 1.89112 0.00239 -0.00100 0.01941 0.01840 1.90952 A13 2.03796 -0.00288 -0.00289 -0.01638 -0.01930 2.01867 A14 2.16174 0.00225 0.00345 0.01122 0.01465 2.17639 A15 2.08347 0.00063 -0.00056 0.00509 0.00451 2.08798 A16 2.03796 -0.00288 -0.00289 -0.01638 -0.01930 2.01867 A17 2.16174 0.00225 0.00345 0.01122 0.01465 2.17639 A18 2.08347 0.00063 -0.00056 0.00509 0.00451 2.08798 A19 2.11035 0.00261 0.00082 0.01555 0.01636 2.12671 A20 2.11764 0.00088 0.00119 0.00565 0.00684 2.12448 A21 2.05519 -0.00349 -0.00201 -0.02119 -0.02320 2.03199 A22 2.11764 0.00088 0.00119 0.00565 0.00684 2.12448 A23 2.11035 0.00261 0.00082 0.01555 0.01636 2.12671 A24 2.05519 -0.00349 -0.00201 -0.02119 -0.02320 2.03199 D1 1.07772 0.00087 0.00157 0.01516 0.01672 1.09444 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.03810 0.00105 0.00047 0.01772 0.01819 -1.01992 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07772 -0.00087 -0.00157 -0.01516 -0.01672 -1.09444 D6 1.02577 0.00018 -0.00110 0.00256 0.00146 1.02724 D7 -1.02577 -0.00018 0.00110 -0.00256 -0.00146 -1.02724 D8 1.03810 -0.00105 -0.00047 -0.01772 -0.01819 1.01992 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.68223 -0.00071 -0.00330 -0.15313 -0.15637 -2.83860 D11 0.46458 -0.00049 -0.00303 -0.13972 -0.14276 0.32182 D12 1.54206 -0.00108 -0.00147 -0.15116 -0.15260 1.38946 D13 -1.59430 -0.00087 -0.00121 -0.13774 -0.13900 -1.73330 D14 -0.56894 -0.00090 -0.00233 -0.14665 -0.14895 -0.71789 D15 2.57788 -0.00069 -0.00206 -0.13324 -0.13534 2.44254 D16 0.56894 0.00090 0.00233 0.14665 0.14895 0.71789 D17 -2.57788 0.00069 0.00206 0.13324 0.13534 -2.44254 D18 -1.54206 0.00108 0.00147 0.15116 0.15260 -1.38946 D19 1.59430 0.00087 0.00121 0.13774 0.13900 1.73330 D20 2.68223 0.00071 0.00330 0.15313 0.15637 2.83860 D21 -0.46458 0.00049 0.00303 0.13972 0.14276 -0.32182 D22 0.01357 0.00028 0.00070 0.01228 0.01303 0.02660 D23 -3.13082 0.00041 0.00055 0.01645 0.01705 -3.11376 D24 -3.13337 0.00006 0.00042 -0.00152 -0.00115 -3.13452 D25 0.00543 0.00018 0.00028 0.00265 0.00288 0.00830 D26 3.13082 -0.00041 -0.00055 -0.01645 -0.01705 3.11376 D27 -0.01357 -0.00028 -0.00070 -0.01228 -0.01303 -0.02660 D28 -0.00543 -0.00018 -0.00028 -0.00265 -0.00288 -0.00830 D29 3.13337 -0.00006 -0.00042 0.00152 0.00115 3.13452 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.208076 0.001800 NO RMS Displacement 0.079589 0.001200 NO Predicted change in Energy=-1.645547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014276 0.117483 0.112337 2 1 0 -2.482558 -0.817291 -0.035005 3 1 0 -3.996640 -0.120834 0.512663 4 6 0 -2.254108 0.980714 1.145075 5 1 0 -1.271744 1.219032 0.744749 6 1 0 -2.785827 1.915488 1.292417 7 6 0 -2.097435 0.275456 2.476563 8 1 0 -1.853634 -0.772124 2.423560 9 6 0 -3.170949 0.822742 -1.219151 10 1 0 -3.414751 1.870322 -1.166148 11 6 0 -2.217953 0.856272 3.649868 12 1 0 -2.466428 1.897755 3.744394 13 1 0 -2.072149 0.315097 4.565065 14 6 0 -3.050431 0.241925 -2.392456 15 1 0 -3.196235 0.783100 -3.307653 16 1 0 -2.801956 -0.799557 -2.486982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085466 0.000000 3 H 1.087242 1.754263 0.000000 4 C 1.545823 2.162776 2.156332 0.000000 5 H 2.156332 2.494132 3.045350 1.087242 0.000000 6 H 2.162776 3.053212 2.494132 1.085466 1.754263 7 C 2.540692 2.765934 2.760603 1.514859 2.138056 8 H 2.735003 2.538134 2.944177 2.206206 2.668652 9 C 1.514859 2.136772 2.138056 2.540692 2.760603 10 H 2.206206 3.061328 2.668652 2.735003 2.944177 11 C 3.700549 4.055752 3.736378 2.508144 3.076788 12 H 4.081830 4.653557 4.106134 2.764508 3.299365 13 H 4.555594 4.755142 4.507289 3.488909 4.006564 14 C 2.508144 2.646129 3.076788 3.700549 3.736378 15 H 3.488909 3.712252 4.006564 4.555594 4.507289 16 H 2.764508 2.472756 3.299365 4.081830 4.106134 6 7 8 9 10 6 H 0.000000 7 C 2.136772 0.000000 8 H 3.061328 1.076881 0.000000 9 C 2.765934 3.887192 4.189065 0.000000 10 H 2.538134 4.189065 4.722882 1.076881 0.000000 11 C 2.646129 1.314731 2.070806 4.961520 5.065040 12 H 2.472756 2.091747 3.041114 5.127259 5.001349 13 H 3.712252 2.089030 2.411605 5.909502 6.088358 14 C 4.055752 4.961520 5.065040 1.314731 2.070806 15 H 4.755142 5.909502 6.088358 2.089030 2.411605 16 H 4.653557 5.127259 5.001349 2.091747 3.041114 11 12 13 14 15 11 C 0.000000 12 H 1.074877 0.000000 13 H 1.073179 1.825859 0.000000 14 C 6.130264 6.383084 7.026342 0.000000 15 H 7.026342 7.176798 7.966321 1.073179 0.000000 16 H 6.383084 6.798391 7.176798 1.074877 1.825859 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380084 -0.431615 -0.516369 2 1 0 0.151635 -1.366390 -0.663711 3 1 0 -1.362448 -0.669933 -0.116043 4 6 0 0.380084 0.431615 0.516369 5 1 0 1.362448 0.669933 0.116043 6 1 0 -0.151635 1.366390 0.663711 7 6 0 0.536757 -0.273643 1.847857 8 1 0 0.780558 -1.321223 1.794854 9 6 0 -0.536757 0.273643 -1.847857 10 1 0 -0.780558 1.321223 -1.794854 11 6 0 0.416239 0.307174 3.021162 12 1 0 0.167764 1.348656 3.115688 13 1 0 0.562043 -0.234002 3.936359 14 6 0 -0.416239 -0.307174 -3.021162 15 1 0 -0.562043 0.234002 -3.936359 16 1 0 -0.167764 -1.348656 -3.115688 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6582199 1.3062354 1.2674506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8659088883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690367337 A.U. after 11 cycles Convg = 0.3469D-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 0.000094314 0.000078977 -0.001370134 2 1 -0.001149383 -0.000365010 0.000235138 3 1 0.000345914 0.000496753 0.000165287 4 6 -0.000094314 -0.000078977 0.001370134 5 1 -0.000345914 -0.000496753 -0.000165287 6 1 0.001149383 0.000365010 -0.000235138 7 6 0.000690941 0.000071301 -0.003118206 8 1 0.001050318 0.000188587 -0.000078366 9 6 -0.000690941 -0.000071301 0.003118206 10 1 -0.001050318 -0.000188587 0.000078366 11 6 -0.001195128 0.000430602 0.001343436 12 1 0.000144114 -0.000159330 0.000233344 13 1 -0.000340187 0.000093095 0.000249998 14 6 0.001195128 -0.000430602 -0.001343436 15 1 0.000340187 -0.000093095 -0.000249998 16 1 -0.000144114 0.000159330 -0.000233344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118206 RMS 0.000886293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001918767 RMS 0.000577607 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= -1.91D-03 DEPred=-1.65D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5389D+00 Trust test= 1.16D+00 RLast= 5.13D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00237 0.00237 0.01258 0.01311 Eigenvalues --- 0.02681 0.02681 0.02682 0.02766 0.03999 Eigenvalues --- 0.04001 0.05331 0.05350 0.09121 0.09260 Eigenvalues --- 0.12717 0.12811 0.15867 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16516 0.21023 0.21974 Eigenvalues --- 0.22000 0.23535 0.27444 0.28519 0.30731 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37904 Eigenvalues --- 0.53930 0.598481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36477334D-03 EMin= 1.20836179D-03 Quartic linear search produced a step of 1.03856. Iteration 1 RMS(Cart)= 0.10868147 RMS(Int)= 0.04159080 Iteration 2 RMS(Cart)= 0.05456208 RMS(Int)= 0.00105185 Iteration 3 RMS(Cart)= 0.00145039 RMS(Int)= 0.00003502 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00003502 ClnCor: largest displacement from symmetrization is 6.00D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05123 -0.00028 0.00587 -0.00371 0.00216 2.05340 R2 2.05459 -0.00036 0.00455 -0.00310 0.00145 2.05604 R3 2.92118 0.00048 -0.01296 0.01146 -0.00150 2.91968 R4 2.86267 -0.00146 -0.01887 0.00120 -0.01768 2.84499 R5 2.05459 -0.00036 0.00455 -0.00310 0.00145 2.05604 R6 2.05123 -0.00028 0.00587 -0.00371 0.00216 2.05340 R7 2.86267 -0.00146 -0.01887 0.00120 -0.01768 2.84499 R8 2.03501 0.00006 0.00584 -0.00284 0.00300 2.03801 R9 2.48448 0.00192 0.00080 0.00227 0.00307 2.48755 R10 2.03501 0.00006 0.00584 -0.00284 0.00300 2.03801 R11 2.48448 0.00192 0.00080 0.00227 0.00307 2.48755 R12 2.03122 -0.00017 0.00392 -0.00282 0.00110 2.03232 R13 2.02801 0.00012 0.00048 0.00050 0.00098 2.02900 R14 2.02801 0.00012 0.00048 0.00050 0.00098 2.02900 R15 2.03122 -0.00017 0.00392 -0.00282 0.00110 2.03232 A1 1.87949 -0.00033 -0.01388 0.00238 -0.01153 1.86796 A2 1.90784 0.00025 -0.00043 0.00375 0.00333 1.91117 A3 1.90952 0.00045 0.01911 -0.00532 0.01379 1.92331 A4 1.89730 0.00028 -0.00076 0.00060 -0.00017 1.89714 A5 1.90947 0.00016 0.00311 -0.00278 0.00031 1.90977 A6 1.95853 -0.00079 -0.00761 0.00146 -0.00615 1.95237 A7 1.89730 0.00028 -0.00076 0.00060 -0.00017 1.89714 A8 1.90784 0.00025 -0.00043 0.00375 0.00333 1.91117 A9 1.95853 -0.00079 -0.00761 0.00146 -0.00615 1.95237 A10 1.87949 -0.00033 -0.01388 0.00238 -0.01153 1.86796 A11 1.90947 0.00016 0.00311 -0.00278 0.00031 1.90977 A12 1.90952 0.00045 0.01911 -0.00532 0.01379 1.92331 A13 2.01867 -0.00030 -0.02004 0.00716 -0.01300 2.00567 A14 2.17639 0.00043 0.01522 -0.00270 0.01240 2.18879 A15 2.08798 -0.00013 0.00468 -0.00383 0.00074 2.08872 A16 2.01867 -0.00030 -0.02004 0.00716 -0.01300 2.00567 A17 2.17639 0.00043 0.01522 -0.00270 0.01240 2.18879 A18 2.08798 -0.00013 0.00468 -0.00383 0.00074 2.08872 A19 2.12671 0.00015 0.01699 -0.00778 0.00919 2.13591 A20 2.12448 0.00020 0.00711 -0.00115 0.00594 2.13043 A21 2.03199 -0.00035 -0.02410 0.00894 -0.01517 2.01682 A22 2.12448 0.00020 0.00711 -0.00115 0.00594 2.13043 A23 2.12671 0.00015 0.01699 -0.00778 0.00919 2.13591 A24 2.03199 -0.00035 -0.02410 0.00894 -0.01517 2.01682 D1 1.09444 0.00010 0.01737 -0.00531 0.01205 1.10649 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01992 0.00022 0.01889 -0.00316 0.01571 -1.00421 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09444 -0.00010 -0.01737 0.00531 -0.01205 -1.10649 D6 1.02724 0.00012 0.00152 0.00215 0.00366 1.03089 D7 -1.02724 -0.00012 -0.00152 -0.00215 -0.00366 -1.03089 D8 1.01992 -0.00022 -0.01889 0.00316 -0.01571 1.00421 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.83860 -0.00066 -0.16240 -0.12804 -0.29043 -3.12903 D11 0.32182 -0.00089 -0.14826 -0.16683 -0.31509 0.00674 D12 1.38946 -0.00062 -0.15849 -0.12620 -0.28469 1.10477 D13 -1.73330 -0.00085 -0.14435 -0.16499 -0.30935 -2.04265 D14 -0.71789 -0.00056 -0.15469 -0.12600 -0.28070 -0.99858 D15 2.44254 -0.00079 -0.14056 -0.16479 -0.30535 2.13718 D16 0.71789 0.00056 0.15469 0.12600 0.28070 0.99858 D17 -2.44254 0.00079 0.14056 0.16479 0.30535 -2.13718 D18 -1.38946 0.00062 0.15849 0.12620 0.28469 -1.10477 D19 1.73330 0.00085 0.14435 0.16499 0.30935 2.04265 D20 2.83860 0.00066 0.16240 0.12804 0.29043 3.12903 D21 -0.32182 0.00089 0.14826 0.16683 0.31509 -0.00674 D22 0.02660 -0.00021 0.01353 -0.02903 -0.01550 0.01110 D23 -3.11376 -0.00039 0.01771 -0.04301 -0.02530 -3.13906 D24 -3.13452 0.00004 -0.00119 0.01131 0.01011 -3.12441 D25 0.00830 -0.00015 0.00299 -0.00267 0.00031 0.00861 D26 3.11376 0.00039 -0.01771 0.04301 0.02530 3.13906 D27 -0.02660 0.00021 -0.01353 0.02903 0.01550 -0.01110 D28 -0.00830 0.00015 -0.00299 0.00267 -0.00031 -0.00861 D29 3.13452 -0.00004 0.00119 -0.01131 -0.01011 3.12441 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.441191 0.001800 NO RMS Displacement 0.162022 0.001200 NO Predicted change in Energy=-2.101922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100011 0.145539 0.162947 2 1 0 -2.703795 -0.858087 0.034606 3 1 0 -4.071459 0.045609 0.642594 4 6 0 -2.168373 0.952659 1.094465 5 1 0 -1.196925 1.052588 0.614818 6 1 0 -2.564590 1.956284 1.222806 7 6 0 -1.999325 0.285411 2.433402 8 1 0 -1.620166 -0.723427 2.393662 9 6 0 -3.269059 0.812787 -1.175990 10 1 0 -3.648219 1.821625 -1.136250 11 6 0 -2.279472 0.830910 3.598193 12 1 0 -2.673971 1.827408 3.687486 13 1 0 -2.135615 0.305097 4.523208 14 6 0 -2.988912 0.267288 -2.340781 15 1 0 -3.132770 0.793101 -3.265796 16 1 0 -2.594413 -0.729211 -2.430074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086611 0.000000 3 H 1.088007 1.748377 0.000000 4 C 1.545030 2.165358 2.156076 0.000000 5 H 2.156076 2.501596 3.045936 1.088007 0.000000 6 H 2.165358 3.058085 2.501596 1.086611 1.748377 7 C 2.527061 2.749197 2.749225 1.505506 2.130646 8 H 2.814451 2.599525 3.109099 2.190367 2.549048 9 C 1.505506 2.139365 2.130646 2.527061 2.749225 10 H 2.190367 3.073059 2.549048 2.814451 3.109099 11 C 3.597768 3.966348 3.544500 2.509147 3.181442 12 H 3.928432 4.533907 3.794622 2.782907 3.496184 13 H 4.468490 4.671550 4.344422 3.489511 4.088447 14 C 2.509147 2.643903 3.181442 3.597768 3.544500 15 H 3.489511 3.715251 4.088447 4.468490 4.344422 16 H 2.782907 2.470470 3.496184 3.928432 3.794622 6 7 8 9 10 6 H 0.000000 7 C 2.139365 0.000000 8 H 3.073059 1.078469 0.000000 9 C 2.749197 3.862390 4.221518 0.000000 10 H 2.599525 4.221518 4.801100 1.078469 0.000000 11 C 2.643903 1.316355 2.074017 4.875698 5.026921 12 H 2.470470 2.098959 3.048155 5.003697 4.921140 13 H 3.715251 2.094339 2.420438 5.832950 6.051222 14 C 3.966348 4.875698 5.026921 1.316355 2.074017 15 H 4.671550 5.832950 6.051222 2.094339 2.420438 16 H 4.533907 5.003697 4.921140 2.098959 3.048155 11 12 13 14 15 11 C 0.000000 12 H 1.075459 0.000000 13 H 1.073698 1.818156 0.000000 14 C 6.007694 6.234835 6.916928 0.000000 15 H 6.916928 7.044745 7.867723 1.073698 0.000000 16 H 6.234835 6.630775 7.044745 1.075459 1.818156 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465819 -0.403560 -0.465759 2 1 0 -0.069603 -1.407185 -0.594100 3 1 0 -1.437267 -0.503489 0.013888 4 6 0 0.465819 0.403560 0.465759 5 1 0 1.437267 0.503489 -0.013888 6 1 0 0.069603 1.407185 0.594100 7 6 0 0.634867 -0.263688 1.804696 8 1 0 1.014027 -1.272526 1.764956 9 6 0 -0.634867 0.263688 -1.804696 10 1 0 -1.014027 1.272526 -1.764956 11 6 0 0.354720 0.281811 2.969487 12 1 0 -0.039779 1.278310 3.058780 13 1 0 0.498577 -0.244002 3.894502 14 6 0 -0.354720 -0.281811 -2.969487 15 1 0 -0.498577 0.244002 -3.894502 16 1 0 0.039779 -1.278310 -3.058780 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8570713 1.3423996 1.3194613 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7544042589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692166005 A.U. after 12 cycles Convg = 0.4423D-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 -0.002231872 -0.005057506 0.000407609 2 1 0.000027096 0.001081795 -0.000585982 3 1 0.001083562 0.000996930 0.000234806 4 6 0.002231872 0.005057506 -0.000407609 5 1 -0.001083562 -0.000996930 -0.000234806 6 1 -0.000027096 -0.001081795 0.000585982 7 6 0.000335822 -0.002026112 0.001624819 8 1 0.000424736 0.001046644 0.000895801 9 6 -0.000335822 0.002026112 -0.001624819 10 1 -0.000424736 -0.001046644 -0.000895801 11 6 -0.001594623 0.000426121 0.000905241 12 1 0.000910894 -0.000091195 -0.001509995 13 1 0.000270601 -0.000883647 -0.000672888 14 6 0.001594623 -0.000426121 -0.000905241 15 1 -0.000270601 0.000883647 0.000672888 16 1 -0.000910894 0.000091195 0.001509995 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057506 RMS 0.001462993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002358745 RMS 0.000831541 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.80D-03 DEPred=-2.10D-03 R= 8.56D-01 SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.1037D+00 Trust test= 8.56D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01329 Eigenvalues --- 0.02681 0.02682 0.02726 0.02749 0.04005 Eigenvalues --- 0.04022 0.05330 0.05435 0.09079 0.09262 Eigenvalues --- 0.12696 0.12840 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17101 0.21509 0.21939 Eigenvalues --- 0.22000 0.23469 0.27659 0.28519 0.31052 Eigenvalues --- 0.37211 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37307 0.37997 Eigenvalues --- 0.53930 0.605921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.14096830D-04. DIIS coeffs: 1.26439 -0.26439 Iteration 1 RMS(Cart)= 0.07499254 RMS(Int)= 0.00200435 Iteration 2 RMS(Cart)= 0.00268967 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00003164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003164 ClnCor: largest displacement from symmetrization is 3.51D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05340 -0.00092 0.00057 -0.00239 -0.00181 2.05158 R2 2.05604 -0.00096 0.00038 -0.00280 -0.00241 2.05362 R3 2.91968 0.00236 -0.00040 0.00672 0.00633 2.92601 R4 2.84499 0.00182 -0.00467 0.00740 0.00273 2.84772 R5 2.05604 -0.00096 0.00038 -0.00280 -0.00241 2.05362 R6 2.05340 -0.00092 0.00057 -0.00239 -0.00181 2.05158 R7 2.84499 0.00182 -0.00467 0.00740 0.00273 2.84772 R8 2.03801 -0.00086 0.00079 -0.00211 -0.00132 2.03669 R9 2.48755 -0.00127 0.00081 -0.00205 -0.00124 2.48631 R10 2.03801 -0.00086 0.00079 -0.00211 -0.00132 2.03669 R11 2.48755 -0.00127 0.00081 -0.00205 -0.00124 2.48631 R12 2.03232 -0.00054 0.00029 -0.00109 -0.00080 2.03152 R13 2.02900 -0.00011 0.00026 -0.00057 -0.00031 2.02869 R14 2.02900 -0.00011 0.00026 -0.00057 -0.00031 2.02869 R15 2.03232 -0.00054 0.00029 -0.00109 -0.00080 2.03152 A1 1.86796 0.00045 -0.00305 0.00961 0.00655 1.87451 A2 1.91117 0.00024 0.00088 -0.00125 -0.00038 1.91080 A3 1.92331 -0.00037 0.00365 -0.00398 -0.00036 1.92295 A4 1.89714 -0.00054 -0.00004 -0.00515 -0.00519 1.89195 A5 1.90977 0.00057 0.00008 0.00716 0.00722 1.91699 A6 1.95237 -0.00030 -0.00163 -0.00570 -0.00734 1.94504 A7 1.89714 -0.00054 -0.00004 -0.00515 -0.00519 1.89195 A8 1.91117 0.00024 0.00088 -0.00125 -0.00038 1.91080 A9 1.95237 -0.00030 -0.00163 -0.00570 -0.00734 1.94504 A10 1.86796 0.00045 -0.00305 0.00961 0.00655 1.87451 A11 1.90977 0.00057 0.00008 0.00716 0.00722 1.91699 A12 1.92331 -0.00037 0.00365 -0.00398 -0.00036 1.92295 A13 2.00567 0.00158 -0.00344 0.00918 0.00572 2.01139 A14 2.18879 -0.00149 0.00328 -0.00827 -0.00502 2.18377 A15 2.08872 -0.00009 0.00019 -0.00086 -0.00069 2.08803 A16 2.00567 0.00158 -0.00344 0.00918 0.00572 2.01139 A17 2.18879 -0.00149 0.00328 -0.00827 -0.00502 2.18377 A18 2.08872 -0.00009 0.00019 -0.00086 -0.00069 2.08803 A19 2.13591 -0.00128 0.00243 -0.00765 -0.00531 2.13060 A20 2.13043 -0.00051 0.00157 -0.00370 -0.00222 2.12820 A21 2.01682 0.00179 -0.00401 0.01154 0.00744 2.02426 A22 2.13043 -0.00051 0.00157 -0.00370 -0.00222 2.12820 A23 2.13591 -0.00128 0.00243 -0.00765 -0.00531 2.13060 A24 2.01682 0.00179 -0.00401 0.01154 0.00744 2.02426 D1 1.10649 -0.00036 0.00319 -0.00790 -0.00470 1.10180 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00421 -0.00051 0.00415 -0.00978 -0.00563 -1.00983 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10649 0.00036 -0.00319 0.00790 0.00470 -1.10180 D6 1.03089 -0.00015 0.00097 -0.00188 -0.00093 1.02996 D7 -1.03089 0.00015 -0.00097 0.00188 0.00093 -1.02996 D8 1.00421 0.00051 -0.00415 0.00978 0.00563 1.00983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12903 0.00003 -0.07679 -0.06326 -0.14005 3.01411 D11 0.00674 0.00004 -0.08330 -0.05115 -0.13444 -0.12770 D12 1.10477 -0.00064 -0.07527 -0.07689 -0.15219 0.95258 D13 -2.04265 -0.00063 -0.08179 -0.06478 -0.14657 -2.18922 D14 -0.99858 -0.00014 -0.07421 -0.07156 -0.14577 -1.14435 D15 2.13718 -0.00013 -0.08073 -0.05945 -0.14015 1.99703 D16 0.99858 0.00014 0.07421 0.07156 0.14577 1.14435 D17 -2.13718 0.00013 0.08073 0.05945 0.14015 -1.99703 D18 -1.10477 0.00064 0.07527 0.07689 0.15219 -0.95258 D19 2.04265 0.00063 0.08179 0.06478 0.14657 2.18922 D20 3.12903 -0.00003 0.07679 0.06326 0.14005 -3.01411 D21 -0.00674 -0.00004 0.08330 0.05115 0.13444 0.12770 D22 0.01110 -0.00062 -0.00410 -0.02045 -0.02457 -0.01347 D23 -3.13906 -0.00009 -0.00669 0.00823 0.00152 -3.13754 D24 -3.12441 -0.00063 0.00267 -0.03312 -0.03043 3.12835 D25 0.00861 -0.00010 0.00008 -0.00444 -0.00434 0.00427 D26 3.13906 0.00009 0.00669 -0.00823 -0.00152 3.13754 D27 -0.01110 0.00062 0.00410 0.02045 0.02457 0.01347 D28 -0.00861 0.00010 -0.00008 0.00444 0.00434 -0.00427 D29 3.12441 0.00063 -0.00267 0.03312 0.03043 -3.12835 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.213560 0.001800 NO RMS Displacement 0.075198 0.001200 NO Predicted change in Energy=-3.268149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137800 0.160946 0.187020 2 1 0 -2.797908 -0.862828 0.064563 3 1 0 -4.092708 0.126644 0.704666 4 6 0 -2.130584 0.937251 1.070392 5 1 0 -1.175676 0.971553 0.552746 6 1 0 -2.470476 1.961025 1.192849 7 6 0 -1.959241 0.281925 2.416529 8 1 0 -1.507154 -0.696257 2.397340 9 6 0 -3.309143 0.816272 -1.159117 10 1 0 -3.761230 1.794454 -1.139928 11 6 0 -2.314764 0.811857 3.567111 12 1 0 -2.757655 1.789211 3.632898 13 1 0 -2.165088 0.299679 4.498640 14 6 0 -2.953620 0.286341 -2.309699 15 1 0 -3.103296 0.798518 -3.241228 16 1 0 -2.510729 -0.691014 -2.375486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085650 0.000000 3 H 1.086730 1.750798 0.000000 4 C 1.548379 2.167324 2.154244 0.000000 5 H 2.154244 2.496981 3.040728 1.086730 0.000000 6 H 2.167324 3.058494 2.496981 1.085650 1.750798 7 C 2.524747 2.746919 2.739757 1.506949 2.136176 8 H 2.877380 2.671262 3.198031 2.194950 2.508784 9 C 1.506949 2.139657 2.136176 2.524747 2.739757 10 H 2.194950 3.072448 2.508784 2.877380 3.198031 11 C 3.539221 3.912268 3.438632 2.506642 3.226364 12 H 3.830121 4.446115 3.622297 2.772272 3.557887 13 H 4.422158 4.627410 4.259096 3.487202 4.123158 14 C 2.506642 2.642339 3.226364 3.539221 3.438632 15 H 3.487202 3.712357 4.123158 4.422158 4.259096 16 H 2.772272 2.462891 3.557887 3.830121 3.622297 6 7 8 9 10 6 H 0.000000 7 C 2.139657 0.000000 8 H 3.072448 1.077771 0.000000 9 C 2.746919 3.859146 4.264188 0.000000 10 H 2.671262 4.264188 4.878193 1.077771 0.000000 11 C 2.642339 1.315699 2.072439 4.829704 5.021353 12 H 2.462891 2.094977 3.044324 4.920788 4.877198 13 H 3.712357 2.092337 2.416656 5.795338 6.047766 14 C 3.912268 4.829704 5.021353 1.315699 2.072439 15 H 4.627410 5.795338 6.047766 2.092337 2.416656 16 H 4.446115 4.920788 4.877198 2.094977 3.044324 11 12 13 14 15 11 C 0.000000 12 H 1.075036 0.000000 13 H 1.073534 1.821909 0.000000 14 C 5.934745 6.132820 6.853864 0.000000 15 H 6.853864 6.953743 7.812467 1.073534 0.000000 16 H 6.132820 6.504856 6.953743 1.075036 1.821909 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503608 -0.388152 -0.441686 2 1 0 -0.163716 -1.411927 -0.564143 3 1 0 -1.458516 -0.422455 0.075960 4 6 0 0.503608 0.388152 0.441686 5 1 0 1.458516 0.422455 -0.075960 6 1 0 0.163716 1.411927 0.564143 7 6 0 0.674951 -0.267173 1.787823 8 1 0 1.127038 -1.245356 1.768634 9 6 0 -0.674951 0.267173 -1.787823 10 1 0 -1.127038 1.245356 -1.768634 11 6 0 0.319428 0.262758 2.938405 12 1 0 -0.123463 1.240112 3.004192 13 1 0 0.469104 -0.249420 3.869934 14 6 0 -0.319428 -0.262758 -2.938405 15 1 0 -0.469104 0.249420 -3.869934 16 1 0 0.123463 -1.240112 -3.004192 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9521920 1.3646501 1.3476456 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1831654442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692455610 A.U. after 11 cycles Convg = 0.3159D-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 -0.001240571 -0.002331118 0.000065445 2 1 0.000223142 0.000625736 -0.000324673 3 1 0.000587580 0.000302339 -0.000326976 4 6 0.001240571 0.002331118 -0.000065445 5 1 -0.000587580 -0.000302339 0.000326976 6 1 -0.000223142 -0.000625736 0.000324673 7 6 0.001995267 -0.000802850 0.000485400 8 1 -0.000813254 0.000181011 0.000256962 9 6 -0.001995267 0.000802850 -0.000485400 10 1 0.000813254 -0.000181011 -0.000256962 11 6 0.000321645 0.001065650 0.001072317 12 1 -0.000160104 -0.000274903 -0.000699569 13 1 -0.000429706 -0.000588194 -0.000312272 14 6 -0.000321645 -0.001065650 -0.001072317 15 1 0.000429706 0.000588194 0.000312272 16 1 0.000160104 0.000274903 0.000699569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331118 RMS 0.000848942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002159762 RMS 0.000503063 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.90D-04 DEPred=-3.27D-04 R= 8.86D-01 SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.4000D+00 1.5011D+00 Trust test= 8.86D-01 RLast= 5.00D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00188 0.00237 0.00237 0.01262 0.01460 Eigenvalues --- 0.02671 0.02681 0.02682 0.03226 0.04049 Eigenvalues --- 0.04065 0.05309 0.05359 0.08988 0.09156 Eigenvalues --- 0.12640 0.12733 0.15489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16116 0.20734 0.21945 Eigenvalues --- 0.22000 0.23362 0.27446 0.28519 0.30160 Eigenvalues --- 0.36903 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37247 0.37622 Eigenvalues --- 0.53930 0.603021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.81850272D-05. DIIS coeffs: 0.91485 0.06455 0.02060 Iteration 1 RMS(Cart)= 0.00957923 RMS(Int)= 0.00010768 Iteration 2 RMS(Cart)= 0.00015652 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004104 ClnCor: largest displacement from symmetrization is 9.64D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05158 -0.00048 0.00011 -0.00153 -0.00142 2.05016 R2 2.05362 -0.00068 0.00018 -0.00232 -0.00215 2.05148 R3 2.92601 0.00216 -0.00051 0.00680 0.00629 2.93231 R4 2.84772 0.00100 0.00013 0.00413 0.00426 2.85198 R5 2.05362 -0.00068 0.00018 -0.00232 -0.00215 2.05148 R6 2.05158 -0.00048 0.00011 -0.00153 -0.00142 2.05016 R7 2.84772 0.00100 0.00013 0.00413 0.00426 2.85198 R8 2.03669 -0.00051 0.00005 -0.00134 -0.00129 2.03541 R9 2.48631 0.00021 0.00004 0.00090 0.00094 2.48725 R10 2.03669 -0.00051 0.00005 -0.00134 -0.00129 2.03541 R11 2.48631 0.00021 0.00004 0.00090 0.00094 2.48725 R12 2.03152 -0.00023 0.00005 -0.00048 -0.00044 2.03108 R13 2.02869 -0.00005 0.00001 -0.00034 -0.00034 2.02835 R14 2.02869 -0.00005 0.00001 -0.00034 -0.00034 2.02835 R15 2.03152 -0.00023 0.00005 -0.00048 -0.00044 2.03108 A1 1.87451 0.00029 -0.00032 0.00506 0.00474 1.87925 A2 1.91080 -0.00006 -0.00004 -0.00124 -0.00128 1.90952 A3 1.92295 -0.00032 -0.00025 -0.00213 -0.00238 1.92057 A4 1.89195 -0.00018 0.00045 -0.00169 -0.00124 1.89071 A5 1.91699 -0.00006 -0.00062 0.00246 0.00184 1.91883 A6 1.94504 0.00033 0.00075 -0.00219 -0.00144 1.94360 A7 1.89195 -0.00018 0.00045 -0.00169 -0.00124 1.89071 A8 1.91080 -0.00006 -0.00004 -0.00124 -0.00128 1.90952 A9 1.94504 0.00033 0.00075 -0.00219 -0.00144 1.94360 A10 1.87451 0.00029 -0.00032 0.00506 0.00474 1.87925 A11 1.91699 -0.00006 -0.00062 0.00246 0.00184 1.91883 A12 1.92295 -0.00032 -0.00025 -0.00213 -0.00238 1.92057 A13 2.01139 0.00075 -0.00022 0.00493 0.00459 2.01598 A14 2.18377 -0.00089 0.00017 -0.00552 -0.00547 2.17830 A15 2.08803 0.00013 0.00004 0.00058 0.00050 2.08853 A16 2.01139 0.00075 -0.00022 0.00493 0.00459 2.01598 A17 2.18377 -0.00089 0.00017 -0.00552 -0.00547 2.17830 A18 2.08803 0.00013 0.00004 0.00058 0.00050 2.08853 A19 2.13060 -0.00060 0.00026 -0.00390 -0.00369 2.12690 A20 2.12820 -0.00013 0.00007 -0.00140 -0.00139 2.12681 A21 2.02426 0.00074 -0.00032 0.00558 0.00520 2.02946 A22 2.12820 -0.00013 0.00007 -0.00140 -0.00139 2.12681 A23 2.13060 -0.00060 0.00026 -0.00390 -0.00369 2.12690 A24 2.02426 0.00074 -0.00032 0.00558 0.00520 2.02946 D1 1.10180 -0.00021 0.00015 -0.00441 -0.00426 1.09754 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.00983 -0.00022 0.00016 -0.00499 -0.00483 -1.01466 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10180 0.00021 -0.00015 0.00441 0.00426 -1.09754 D6 1.02996 -0.00002 0.00000 -0.00058 -0.00057 1.02939 D7 -1.02996 0.00002 0.00000 0.00058 0.00057 -1.02939 D8 1.00983 0.00022 -0.00016 0.00499 0.00483 1.01466 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.01411 0.00038 0.01791 0.00170 0.01962 3.03372 D11 -0.12770 -0.00013 0.01794 -0.02787 -0.00995 -0.13765 D12 0.95258 0.00025 0.01882 -0.00471 0.01413 0.96671 D13 -2.18922 -0.00025 0.01885 -0.03428 -0.01544 -2.20466 D14 -1.14435 0.00030 0.01819 -0.00281 0.01539 -1.12895 D15 1.99703 -0.00020 0.01822 -0.03239 -0.01417 1.98286 D16 1.14435 -0.00030 -0.01819 0.00281 -0.01539 1.12895 D17 -1.99703 0.00020 -0.01822 0.03239 0.01417 -1.98286 D18 -0.95258 -0.00025 -0.01882 0.00471 -0.01413 -0.96671 D19 2.18922 0.00025 -0.01885 0.03428 0.01544 2.20466 D20 -3.01411 -0.00038 -0.01791 -0.00170 -0.01962 -3.03372 D21 0.12770 0.00013 -0.01794 0.02787 0.00995 0.13765 D22 -0.01347 0.00001 0.00241 -0.01213 -0.00970 -0.02317 D23 -3.13754 -0.00083 0.00039 -0.03198 -0.03157 3.11408 D24 3.12835 0.00054 0.00238 0.01864 0.02101 -3.13383 D25 0.00427 -0.00030 0.00036 -0.00120 -0.00086 0.00341 D26 3.13754 0.00083 -0.00039 0.03198 0.03157 -3.11408 D27 0.01347 -0.00001 -0.00241 0.01213 0.00970 0.02317 D28 -0.00427 0.00030 -0.00036 0.00120 0.00086 -0.00341 D29 -3.12835 -0.00054 -0.00238 -0.01864 -0.02101 3.13383 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.030239 0.001800 NO RMS Displacement 0.009658 0.001200 NO Predicted change in Energy=-9.187950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141541 0.158632 0.190432 2 1 0 -2.797578 -0.862478 0.063825 3 1 0 -4.090828 0.123862 0.715942 4 6 0 -2.126844 0.939566 1.066980 5 1 0 -1.177556 0.974335 0.541470 6 1 0 -2.470806 1.960675 1.193587 7 6 0 -1.945617 0.284075 2.414266 8 1 0 -1.506843 -0.699428 2.396304 9 6 0 -3.322767 0.814122 -1.156854 10 1 0 -3.761541 1.797626 -1.138892 11 6 0 -2.310399 0.813747 3.562637 12 1 0 -2.757936 1.789209 3.620846 13 1 0 -2.181090 0.293941 4.492783 14 6 0 -2.957985 0.284450 -2.305225 15 1 0 -3.087294 0.804256 -3.235371 16 1 0 -2.510448 -0.691011 -2.363434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084898 0.000000 3 H 1.085595 1.752318 0.000000 4 C 1.551710 2.168770 2.155420 0.000000 5 H 2.155420 2.495295 3.039884 1.085595 0.000000 6 H 2.168770 3.058322 2.495295 1.084898 1.752318 7 C 2.528123 2.750453 2.740785 1.509202 2.138630 8 H 2.876521 2.670775 3.190361 2.199501 2.519985 9 C 1.509202 2.139362 2.138630 2.528123 2.740785 10 H 2.199501 3.074395 2.519985 2.876521 3.190361 11 C 3.534365 3.910084 3.427760 2.505559 3.230568 12 H 3.817548 4.436825 3.603949 2.764490 3.555865 13 H 4.410328 4.618769 4.235629 3.486531 4.133145 14 C 2.505559 2.636963 3.230568 3.534365 3.427760 15 H 3.486531 3.707645 4.133145 4.410328 4.235629 16 H 2.764490 2.450191 3.555865 3.817548 3.603949 6 7 8 9 10 6 H 0.000000 7 C 2.139362 0.000000 8 H 3.074395 1.077091 0.000000 9 C 2.750453 3.863986 4.267710 0.000000 10 H 2.670775 4.267710 4.880221 1.077091 0.000000 11 C 2.636963 1.316197 2.072616 4.826850 5.017789 12 H 2.450191 2.093114 3.042705 4.908793 4.864402 13 H 3.707645 2.091836 2.415909 5.787262 6.039425 14 C 3.910084 4.826850 5.017789 1.316197 2.072616 15 H 4.618769 5.787262 6.039425 2.091836 2.415909 16 H 4.436825 4.908793 4.864402 2.093114 3.042705 11 12 13 14 15 11 C 0.000000 12 H 1.074804 0.000000 13 H 1.073355 1.824513 0.000000 14 C 5.927168 6.117404 6.842263 0.000000 15 H 6.842263 6.934430 7.797819 1.073355 0.000000 16 H 6.117404 6.482620 6.934430 1.074804 1.824513 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507349 -0.390467 -0.438274 2 1 0 -0.163386 -1.411577 -0.564881 3 1 0 -1.456636 -0.425236 0.087236 4 6 0 0.507349 0.390467 0.438274 5 1 0 1.456636 0.425236 -0.087236 6 1 0 0.163386 1.411577 0.564881 7 6 0 0.688575 -0.265023 1.785560 8 1 0 1.127349 -1.248527 1.767598 9 6 0 -0.688575 0.265023 -1.785560 10 1 0 -1.127349 1.248527 -1.767598 11 6 0 0.323793 0.264649 2.933931 12 1 0 -0.123744 1.240110 2.992140 13 1 0 0.453102 -0.255157 3.864077 14 6 0 -0.323793 -0.264649 -2.933931 15 1 0 -0.453102 0.255157 -3.864077 16 1 0 0.123744 -1.240110 -2.992140 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7978307 1.3669095 1.3502066 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1547899452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692518882 A.U. after 9 cycles Convg = 0.7019D-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 -0.000976329 -0.000571906 -0.000187156 2 1 0.000000218 0.000119289 -0.000152844 3 1 0.000034859 -0.000064032 0.000045773 4 6 0.000976329 0.000571906 0.000187156 5 1 -0.000034859 0.000064032 -0.000045773 6 1 -0.000000218 -0.000119289 0.000152844 7 6 -0.000981469 -0.000319175 -0.000135824 8 1 0.000250305 0.000248301 0.000001770 9 6 0.000981469 0.000319175 0.000135824 10 1 -0.000250305 -0.000248301 -0.000001770 11 6 -0.000383833 -0.000097694 -0.000031928 12 1 0.000252967 -0.000002395 -0.000070861 13 1 0.000319194 0.000113866 0.000054724 14 6 0.000383833 0.000097694 0.000031928 15 1 -0.000319194 -0.000113866 -0.000054724 16 1 -0.000252967 0.000002395 0.000070861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981469 RMS 0.000348388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000555143 RMS 0.000161832 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.33D-05 DEPred=-9.19D-05 R= 6.89D-01 SS= 1.41D+00 RLast= 7.89D-02 DXNew= 2.5246D+00 2.3668D-01 Trust test= 6.89D-01 RLast= 7.89D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01671 Eigenvalues --- 0.02674 0.02681 0.02681 0.03892 0.04079 Eigenvalues --- 0.04087 0.05121 0.05370 0.08963 0.09108 Eigenvalues --- 0.12339 0.12623 0.14360 0.15996 0.16000 Eigenvalues --- 0.16000 0.16018 0.16045 0.20348 0.21954 Eigenvalues --- 0.22001 0.23361 0.27714 0.28519 0.28953 Eigenvalues --- 0.36546 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37532 Eigenvalues --- 0.53930 0.601441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.97586610D-06. DIIS coeffs: 0.73625 0.32826 -0.16416 0.09964 Iteration 1 RMS(Cart)= 0.01245424 RMS(Int)= 0.00005940 Iteration 2 RMS(Cart)= 0.00008803 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 ClnCor: largest displacement from symmetrization is 7.94D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05016 -0.00009 0.00004 -0.00034 -0.00030 2.04986 R2 2.05148 -0.00001 0.00027 -0.00037 -0.00010 2.05137 R3 2.93231 0.00056 -0.00110 0.00296 0.00186 2.93417 R4 2.85198 -0.00020 0.00081 -0.00074 0.00007 2.85205 R5 2.05148 -0.00001 0.00027 -0.00037 -0.00010 2.05137 R6 2.05016 -0.00009 0.00004 -0.00034 -0.00030 2.04986 R7 2.85198 -0.00020 0.00081 -0.00074 0.00007 2.85205 R8 2.03541 -0.00012 -0.00004 -0.00036 -0.00040 2.03501 R9 2.48725 -0.00009 -0.00063 0.00075 0.00011 2.48737 R10 2.03541 -0.00012 -0.00004 -0.00036 -0.00040 2.03501 R11 2.48725 -0.00009 -0.00063 0.00075 0.00011 2.48737 R12 2.03108 -0.00011 -0.00005 -0.00025 -0.00030 2.03079 R13 2.02835 0.00003 -0.00003 0.00008 0.00006 2.02840 R14 2.02835 0.00003 -0.00003 0.00008 0.00006 2.02840 R15 2.03108 -0.00011 -0.00005 -0.00025 -0.00030 2.03079 A1 1.87925 -0.00002 0.00032 0.00012 0.00045 1.87969 A2 1.90952 0.00015 -0.00002 0.00024 0.00021 1.90973 A3 1.92057 -0.00007 -0.00077 -0.00118 -0.00196 1.91861 A4 1.89071 0.00003 0.00001 0.00095 0.00096 1.89167 A5 1.91883 0.00017 -0.00005 0.00044 0.00039 1.91922 A6 1.94360 -0.00024 0.00052 -0.00051 0.00001 1.94360 A7 1.89071 0.00003 0.00001 0.00095 0.00096 1.89167 A8 1.90952 0.00015 -0.00002 0.00024 0.00021 1.90973 A9 1.94360 -0.00024 0.00052 -0.00051 0.00001 1.94360 A10 1.87925 -0.00002 0.00032 0.00012 0.00045 1.87969 A11 1.91883 0.00017 -0.00005 0.00044 0.00039 1.91922 A12 1.92057 -0.00007 -0.00077 -0.00118 -0.00196 1.91861 A13 2.01598 -0.00001 0.00045 -0.00013 0.00036 2.01634 A14 2.17830 -0.00002 -0.00012 -0.00030 -0.00037 2.17793 A15 2.08853 0.00004 -0.00025 0.00047 0.00026 2.08878 A16 2.01598 -0.00001 0.00045 -0.00013 0.00036 2.01634 A17 2.17830 -0.00002 -0.00012 -0.00030 -0.00037 2.17793 A18 2.08853 0.00004 -0.00025 0.00047 0.00026 2.08878 A19 2.12690 -0.00011 -0.00029 -0.00050 -0.00077 2.12613 A20 2.12681 0.00004 -0.00037 0.00048 0.00013 2.12694 A21 2.02946 0.00007 0.00062 0.00002 0.00065 2.03011 A22 2.12681 0.00004 -0.00037 0.00048 0.00013 2.12694 A23 2.12690 -0.00011 -0.00029 -0.00050 -0.00077 2.12613 A24 2.02946 0.00007 0.00062 0.00002 0.00065 2.03011 D1 1.09754 -0.00007 -0.00038 -0.00081 -0.00119 1.09634 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01466 -0.00015 -0.00065 -0.00166 -0.00231 -1.01698 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09754 0.00007 0.00038 0.00081 0.00119 -1.09634 D6 1.02939 -0.00008 -0.00027 -0.00085 -0.00112 1.02827 D7 -1.02939 0.00008 0.00027 0.00085 0.00112 -1.02827 D8 1.01466 0.00015 0.00065 0.00166 0.00231 1.01698 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.03372 -0.00011 0.01473 -0.00088 0.01385 3.04757 D11 -0.13765 0.00019 0.02535 0.00074 0.02608 -0.11157 D12 0.96671 -0.00014 0.01482 -0.00057 0.01425 0.98097 D13 -2.20466 0.00016 0.02544 0.00105 0.02648 -2.17817 D14 -1.12895 -0.00014 0.01450 -0.00172 0.01278 -1.11617 D15 1.98286 0.00016 0.02512 -0.00011 0.02502 2.00788 D16 1.12895 0.00014 -0.01450 0.00172 -0.01278 1.11617 D17 -1.98286 -0.00016 -0.02512 0.00011 -0.02502 -2.00788 D18 -0.96671 0.00014 -0.01482 0.00057 -0.01425 -0.98097 D19 2.20466 -0.00016 -0.02544 -0.00105 -0.02648 2.17817 D20 -3.03372 0.00011 -0.01473 0.00088 -0.01385 -3.04757 D21 0.13765 -0.00019 -0.02535 -0.00074 -0.02608 0.11157 D22 -0.02317 -0.00004 0.00252 0.00238 0.00490 -0.01827 D23 3.11408 0.00045 0.01094 0.00111 0.01206 3.12614 D24 -3.13383 -0.00035 -0.00851 0.00070 -0.00781 3.14154 D25 0.00341 0.00014 -0.00009 -0.00056 -0.00065 0.00277 D26 -3.11408 -0.00045 -0.01094 -0.00111 -0.01206 -3.12614 D27 0.02317 0.00004 -0.00252 -0.00238 -0.00490 0.01827 D28 -0.00341 -0.00014 0.00009 0.00056 0.00065 -0.00277 D29 3.13383 0.00035 0.00851 -0.00070 0.00781 -3.14154 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.027112 0.001800 NO RMS Displacement 0.012442 0.001200 NO Predicted change in Energy=-1.674170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136146 0.156725 0.185084 2 1 0 -2.783231 -0.860647 0.054455 3 1 0 -4.088722 0.111566 0.703693 4 6 0 -2.132239 0.941472 1.072329 5 1 0 -1.179663 0.986632 0.553719 6 1 0 -2.485153 1.958844 1.202957 7 6 0 -1.955496 0.281510 2.418070 8 1 0 -1.521152 -0.703692 2.398337 9 6 0 -3.312888 0.816688 -1.160658 10 1 0 -3.747232 1.801890 -1.140925 11 6 0 -2.307534 0.815635 3.568423 12 1 0 -2.743764 1.795948 3.628050 13 1 0 -2.172530 0.297465 4.498708 14 6 0 -2.960850 0.282563 -2.311011 15 1 0 -3.095854 0.800732 -3.241295 16 1 0 -2.524620 -0.697751 -2.370638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084739 0.000000 3 H 1.085540 1.752430 0.000000 4 C 1.552694 2.169675 2.156957 0.000000 5 H 2.156957 2.496624 3.041522 1.085540 0.000000 6 H 2.169675 3.058992 2.496624 1.084739 1.752430 7 C 2.528978 2.752515 2.742010 1.509241 2.138906 8 H 2.871761 2.666694 3.182589 2.199612 2.525159 9 C 1.509241 2.137870 2.138906 2.528978 2.742010 10 H 2.199612 3.073651 2.525159 2.871761 3.182589 11 C 3.545102 3.922267 3.446015 2.505405 3.223318 12 H 3.833410 4.453047 3.632894 2.763296 3.543010 13 H 4.422184 4.633094 4.255406 3.486609 4.125975 14 C 2.505405 2.633232 3.223318 3.545102 3.446015 15 H 3.486609 3.704036 4.125975 4.422184 4.255406 16 H 2.763296 2.444277 3.543010 3.833410 3.632894 6 7 8 9 10 6 H 0.000000 7 C 2.137870 0.000000 8 H 3.073651 1.076878 0.000000 9 C 2.752515 3.864741 4.264776 0.000000 10 H 2.666694 4.264776 4.874397 1.076878 0.000000 11 C 2.633232 1.316257 2.072644 4.834764 5.022289 12 H 2.444277 2.092592 3.042232 4.920831 4.873408 13 H 3.704036 2.091988 2.416230 5.796415 6.045530 14 C 3.922267 4.834764 5.022289 1.316257 2.072644 15 H 4.633094 5.796415 6.045530 2.091988 2.416230 16 H 4.453047 4.920831 4.873408 2.092592 3.042232 11 12 13 14 15 11 C 0.000000 12 H 1.074647 0.000000 13 H 1.073384 1.824775 0.000000 14 C 5.939591 6.132692 6.855213 0.000000 15 H 6.855213 6.949988 7.811111 1.073384 0.000000 16 H 6.132692 6.500063 6.949988 1.074647 1.824775 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501953 -0.392373 -0.443623 2 1 0 -0.149039 -1.409745 -0.574251 3 1 0 -1.454529 -0.437533 0.074987 4 6 0 0.501953 0.392373 0.443623 5 1 0 1.454529 0.437533 -0.074987 6 1 0 0.149039 1.409745 0.574251 7 6 0 0.678696 -0.267589 1.789364 8 1 0 1.113040 -1.252791 1.769631 9 6 0 -0.678696 0.267589 -1.789364 10 1 0 -1.113040 1.252791 -1.769631 11 6 0 0.326658 0.266536 2.939717 12 1 0 -0.109572 1.246849 2.999344 13 1 0 0.461662 -0.251633 3.870002 14 6 0 -0.326658 -0.266536 -2.939717 15 1 0 -0.461662 0.251633 -3.870002 16 1 0 0.109572 -1.246849 -2.999344 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9398122 1.3626464 1.3451817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0608730537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692534330 A.U. after 9 cycles Convg = 0.9344D-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 -0.000016369 0.000054645 -0.000263645 2 1 0.000024132 -0.000020943 0.000035155 3 1 0.000004642 0.000067156 0.000063879 4 6 0.000016369 -0.000054645 0.000263645 5 1 -0.000004642 -0.000067156 -0.000063879 6 1 -0.000024132 0.000020943 -0.000035155 7 6 -0.000080863 0.000197535 0.000005006 8 1 0.000029621 -0.000023676 -0.000030276 9 6 0.000080863 -0.000197535 -0.000005006 10 1 -0.000029621 0.000023676 0.000030276 11 6 -0.000007570 -0.000110894 -0.000125701 12 1 0.000007265 -0.000000702 0.000014377 13 1 0.000015619 0.000018227 0.000000481 14 6 0.000007570 0.000110894 0.000125701 15 1 -0.000015619 -0.000018227 -0.000000481 16 1 -0.000007265 0.000000702 -0.000014377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263645 RMS 0.000081793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160774 RMS 0.000046192 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.54D-05 DEPred=-1.67D-05 R= 9.23D-01 SS= 1.41D+00 RLast= 7.50D-02 DXNew= 2.5246D+00 2.2502D-01 Trust test= 9.23D-01 RLast= 7.50D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02693 0.03892 0.04088 Eigenvalues --- 0.04480 0.05128 0.05368 0.08965 0.09118 Eigenvalues --- 0.12623 0.12666 0.15248 0.15966 0.15998 Eigenvalues --- 0.16000 0.16000 0.16125 0.20738 0.21955 Eigenvalues --- 0.22000 0.23520 0.27406 0.28519 0.28969 Eigenvalues --- 0.36666 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37246 0.37571 Eigenvalues --- 0.53930 0.601531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.60399495D-07. DIIS coeffs: 0.84506 0.10748 0.07149 -0.02336 -0.00067 Iteration 1 RMS(Cart)= 0.00367954 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04986 0.00002 0.00007 -0.00002 0.00006 2.04992 R2 2.05137 0.00002 0.00006 -0.00003 0.00003 2.05141 R3 2.93417 -0.00003 -0.00044 0.00054 0.00011 2.93428 R4 2.85205 -0.00016 -0.00016 -0.00047 -0.00063 2.85142 R5 2.05137 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04986 0.00002 0.00007 -0.00002 0.00006 2.04992 R7 2.85205 -0.00016 -0.00016 -0.00047 -0.00063 2.85142 R8 2.03501 0.00003 0.00009 -0.00001 0.00009 2.03509 R9 2.48737 -0.00014 -0.00009 -0.00015 -0.00024 2.48712 R10 2.03501 0.00003 0.00009 -0.00001 0.00009 2.03509 R11 2.48737 -0.00014 -0.00009 -0.00015 -0.00024 2.48712 R12 2.03079 0.00000 0.00005 -0.00005 0.00000 2.03079 R13 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R15 2.03079 0.00000 0.00005 -0.00005 0.00000 2.03079 A1 1.87969 0.00002 -0.00014 0.00044 0.00029 1.87999 A2 1.90973 -0.00003 0.00002 -0.00014 -0.00012 1.90961 A3 1.91861 0.00003 0.00042 0.00015 0.00057 1.91918 A4 1.89167 -0.00006 -0.00021 -0.00049 -0.00070 1.89097 A5 1.91922 0.00002 0.00003 0.00014 0.00016 1.91938 A6 1.94360 0.00000 -0.00011 -0.00009 -0.00021 1.94339 A7 1.89167 -0.00006 -0.00021 -0.00049 -0.00070 1.89097 A8 1.90973 -0.00003 0.00002 -0.00014 -0.00012 1.90961 A9 1.94360 0.00000 -0.00011 -0.00009 -0.00021 1.94339 A10 1.87969 0.00002 -0.00014 0.00044 0.00029 1.87999 A11 1.91922 0.00002 0.00003 0.00014 0.00016 1.91938 A12 1.91861 0.00003 0.00042 0.00015 0.00057 1.91918 A13 2.01634 -0.00007 -0.00015 -0.00024 -0.00038 2.01596 A14 2.17793 0.00008 0.00021 0.00014 0.00035 2.17828 A15 2.08878 -0.00001 -0.00008 0.00010 0.00003 2.08881 A16 2.01634 -0.00007 -0.00015 -0.00024 -0.00038 2.01596 A17 2.17793 0.00008 0.00021 0.00014 0.00035 2.17828 A18 2.08878 -0.00001 -0.00008 0.00010 0.00003 2.08881 A19 2.12613 0.00001 0.00017 -0.00010 0.00008 2.12621 A20 2.12694 0.00000 0.00000 0.00006 0.00005 2.12699 A21 2.03011 -0.00002 -0.00018 0.00004 -0.00013 2.02998 A22 2.12694 0.00000 0.00000 0.00006 0.00005 2.12699 A23 2.12613 0.00001 0.00017 -0.00010 0.00008 2.12621 A24 2.03011 -0.00002 -0.00018 0.00004 -0.00013 2.02998 D1 1.09634 0.00002 0.00028 -0.00017 0.00011 1.09645 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01698 0.00003 0.00046 0.00004 0.00050 -1.01648 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09634 -0.00002 -0.00028 0.00017 -0.00011 -1.09645 D6 1.02827 0.00001 0.00018 0.00021 0.00039 1.02866 D7 -1.02827 -0.00001 -0.00018 -0.00021 -0.00039 -1.02866 D8 1.01698 -0.00003 -0.00046 -0.00004 -0.00050 1.01648 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04757 0.00001 -0.00664 0.00047 -0.00617 3.04140 D11 -0.11157 0.00001 -0.00701 0.00020 -0.00681 -0.11838 D12 0.98097 -0.00005 -0.00673 -0.00025 -0.00698 0.97399 D13 -2.17817 -0.00005 -0.00710 -0.00052 -0.00762 -2.18580 D14 -1.11617 0.00000 -0.00640 0.00033 -0.00607 -1.12224 D15 2.00788 0.00000 -0.00678 0.00006 -0.00671 2.00116 D16 1.11617 0.00000 0.00640 -0.00033 0.00607 1.12224 D17 -2.00788 0.00000 0.00678 -0.00006 0.00671 -2.00116 D18 -0.98097 0.00005 0.00673 0.00025 0.00698 -0.97399 D19 2.17817 0.00005 0.00710 0.00052 0.00762 2.18580 D20 -3.04757 -0.00001 0.00664 -0.00047 0.00617 -3.04140 D21 0.11157 -0.00001 0.00701 -0.00020 0.00681 0.11838 D22 -0.01827 -0.00001 -0.00090 0.00008 -0.00082 -0.01909 D23 3.12614 0.00002 -0.00035 0.00024 -0.00011 3.12602 D24 3.14154 -0.00001 -0.00051 0.00036 -0.00015 3.14140 D25 0.00277 0.00002 0.00004 0.00052 0.00056 0.00333 D26 -3.12614 -0.00002 0.00035 -0.00024 0.00011 -3.12602 D27 0.01827 0.00001 0.00090 -0.00008 0.00082 0.01909 D28 -0.00277 -0.00002 -0.00004 -0.00052 -0.00056 -0.00333 D29 -3.14154 0.00001 0.00051 -0.00036 0.00015 -3.14140 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008944 0.001800 NO RMS Displacement 0.003680 0.001200 NO Predicted change in Energy=-9.485712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137792 0.157405 0.186300 2 1 0 -2.787713 -0.861130 0.056862 3 1 0 -4.089520 0.115944 0.706811 4 6 0 -2.130592 0.940792 1.071112 5 1 0 -1.178865 0.982253 0.550601 6 1 0 -2.480672 1.959327 1.200550 7 6 0 -1.953676 0.281949 2.417004 8 1 0 -1.516419 -0.702023 2.397745 9 6 0 -3.314708 0.816249 -1.159592 10 1 0 -3.751965 1.800220 -1.140333 11 6 0 -2.309145 0.814733 3.566778 12 1 0 -2.748201 1.793807 3.625994 13 1 0 -2.173747 0.296998 4.497243 14 6 0 -2.959239 0.283465 -2.309366 15 1 0 -3.094637 0.801200 -3.239831 16 1 0 -2.520183 -0.695609 -2.368582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085558 1.752658 0.000000 4 C 1.552752 2.169662 2.156498 0.000000 5 H 2.156498 2.496043 3.040856 1.085558 0.000000 6 H 2.169662 3.058966 2.496043 1.084769 1.752658 7 C 2.528573 2.751820 2.741194 1.508907 2.138743 8 H 2.873666 2.668564 3.185777 2.199092 2.522433 9 C 1.508907 2.138010 2.138743 2.528573 2.741194 10 H 2.199092 3.073409 2.522433 2.873666 3.185777 11 C 3.542085 3.918807 3.440559 2.505219 3.225356 12 H 3.828979 4.448477 3.624360 2.763421 3.546756 13 H 4.419626 4.629816 4.250922 3.486360 4.127390 14 C 2.505219 2.634114 3.225356 3.542085 3.440559 15 H 3.486360 3.704825 4.127390 4.419626 4.250922 16 H 2.763421 2.445761 3.546756 3.828979 3.624360 6 7 8 9 10 6 H 0.000000 7 C 2.138010 0.000000 8 H 3.073409 1.076924 0.000000 9 C 2.751820 3.863926 4.265400 0.000000 10 H 2.668564 4.265400 4.876154 1.076924 0.000000 11 C 2.634114 1.316130 2.072583 4.832157 5.020937 12 H 2.445761 2.092520 3.042211 4.917152 4.870878 13 H 3.704825 2.091901 2.416198 5.794066 6.044230 14 C 3.918807 4.832157 5.020937 1.316130 2.072583 15 H 4.629816 5.794066 6.044230 2.091901 2.416198 16 H 4.448477 4.917152 4.870878 2.092520 3.042211 11 12 13 14 15 11 C 0.000000 12 H 1.074645 0.000000 13 H 1.073381 1.824694 0.000000 14 C 5.935818 6.128146 6.851796 0.000000 15 H 6.851796 6.945850 7.807981 1.073381 0.000000 16 H 6.128146 6.494930 6.945850 1.074645 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503600 -0.391693 -0.442406 2 1 0 -0.153521 -1.410228 -0.571844 3 1 0 -1.455328 -0.433154 0.078105 4 6 0 0.503600 0.391693 0.442406 5 1 0 1.455328 0.433154 -0.078105 6 1 0 0.153521 1.410228 0.571844 7 6 0 0.680516 -0.267150 1.788298 8 1 0 1.117773 -1.251122 1.769039 9 6 0 -0.680516 0.267150 -1.788298 10 1 0 -1.117773 1.251122 -1.769039 11 6 0 0.325047 0.265634 2.938072 12 1 0 -0.114009 1.244708 2.997288 13 1 0 0.460445 -0.252101 3.868537 14 6 0 -0.325047 -0.265634 -2.938072 15 1 0 -0.460445 0.252101 -3.868537 16 1 0 0.114009 -1.244708 -2.997288 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042878 1.3639510 1.3467248 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0985554509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692535278 A.U. after 9 cycles Convg = 0.3630D-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 -0.000053087 -0.000019282 -0.000058347 2 1 0.000005967 0.000005326 0.000019657 3 1 0.000001560 -0.000003439 0.000002907 4 6 0.000053087 0.000019282 0.000058347 5 1 -0.000001560 0.000003439 -0.000002907 6 1 -0.000005967 -0.000005326 -0.000019657 7 6 -0.000007140 -0.000004135 -0.000026785 8 1 0.000008435 -0.000004891 0.000002696 9 6 0.000007140 0.000004135 0.000026785 10 1 -0.000008435 0.000004891 -0.000002696 11 6 0.000009689 0.000001479 0.000028316 12 1 -0.000002108 0.000006224 0.000002239 13 1 -0.000007732 -0.000000902 -0.000002805 14 6 -0.000009689 -0.000001479 -0.000028316 15 1 0.000007732 0.000000902 0.000002805 16 1 0.000002108 -0.000006224 -0.000002239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058347 RMS 0.000019332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060422 RMS 0.000010556 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -9.48D-07 DEPred=-9.49D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00208 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02713 0.03912 0.04090 Eigenvalues --- 0.04489 0.05151 0.05370 0.08725 0.08961 Eigenvalues --- 0.12621 0.12739 0.15300 0.15982 0.15998 Eigenvalues --- 0.16000 0.16000 0.16164 0.20640 0.21955 Eigenvalues --- 0.22000 0.23483 0.26881 0.28519 0.29884 Eigenvalues --- 0.36646 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37260 0.37559 Eigenvalues --- 0.53930 0.610041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.62371655D-08. DIIS coeffs: 0.98315 0.01526 0.00187 0.00076 -0.00104 Iteration 1 RMS(Cart)= 0.00011020 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.93428 0.00006 0.00000 0.00023 0.00023 2.93450 R4 2.85142 0.00000 0.00001 -0.00002 0.00000 2.85142 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85142 0.00000 0.00001 -0.00002 0.00000 2.85142 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48712 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48712 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 A1 1.87999 0.00000 0.00000 -0.00002 -0.00002 1.87997 A2 1.90961 -0.00002 0.00000 -0.00015 -0.00015 1.90946 A3 1.91918 0.00001 -0.00001 0.00015 0.00015 1.91933 A4 1.89097 0.00000 0.00000 -0.00004 -0.00003 1.89093 A5 1.91938 0.00000 0.00000 0.00004 0.00004 1.91942 A6 1.94339 0.00000 0.00000 0.00001 0.00001 1.94340 A7 1.89097 0.00000 0.00000 -0.00004 -0.00003 1.89093 A8 1.90961 -0.00002 0.00000 -0.00015 -0.00015 1.90946 A9 1.94339 0.00000 0.00000 0.00001 0.00001 1.94340 A10 1.87999 0.00000 0.00000 -0.00002 -0.00002 1.87997 A11 1.91938 0.00000 0.00000 0.00004 0.00004 1.91942 A12 1.91918 0.00001 -0.00001 0.00015 0.00015 1.91933 A13 2.01596 0.00000 0.00001 -0.00003 -0.00002 2.01594 A14 2.17828 0.00001 -0.00001 0.00007 0.00006 2.17834 A15 2.08881 -0.00001 0.00000 -0.00004 -0.00004 2.08877 A16 2.01596 0.00000 0.00001 -0.00003 -0.00002 2.01594 A17 2.17828 0.00001 -0.00001 0.00007 0.00006 2.17834 A18 2.08881 -0.00001 0.00000 -0.00004 -0.00004 2.08877 A19 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A20 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 1.09645 0.00001 -0.00001 0.00013 0.00012 1.09658 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01648 0.00001 -0.00001 0.00010 0.00009 -1.01639 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09645 -0.00001 0.00001 -0.00013 -0.00012 -1.09658 D6 1.02866 0.00000 -0.00001 -0.00003 -0.00004 1.02863 D7 -1.02866 0.00000 0.00001 0.00003 0.00004 -1.02863 D8 1.01648 -0.00001 0.00001 -0.00010 -0.00009 1.01639 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04140 0.00001 -0.00006 -0.00006 -0.00012 3.04128 D11 -0.11838 0.00001 -0.00007 0.00010 0.00003 -0.11836 D12 0.97399 0.00000 -0.00006 -0.00016 -0.00022 0.97377 D13 -2.18580 0.00000 -0.00007 0.00001 -0.00007 -2.18586 D14 -1.12224 0.00000 -0.00007 -0.00014 -0.00021 -1.12245 D15 2.00116 0.00000 -0.00008 0.00002 -0.00006 2.00111 D16 1.12224 0.00000 0.00007 0.00014 0.00021 1.12245 D17 -2.00116 0.00000 0.00008 -0.00002 0.00006 -2.00111 D18 -0.97399 0.00000 0.00006 0.00016 0.00022 -0.97377 D19 2.18580 0.00000 0.00007 -0.00001 0.00007 2.18586 D20 -3.04140 -0.00001 0.00006 0.00006 0.00012 -3.04128 D21 0.11838 -0.00001 0.00007 -0.00010 -0.00003 0.11836 D22 -0.01909 0.00000 -0.00002 0.00004 0.00002 -0.01908 D23 3.12602 -0.00001 -0.00002 -0.00012 -0.00014 3.12588 D24 3.14140 0.00000 -0.00001 -0.00013 -0.00014 3.14126 D25 0.00333 -0.00001 -0.00001 -0.00029 -0.00030 0.00303 D26 -3.12602 0.00001 0.00002 0.00012 0.00014 -3.12588 D27 0.01909 0.00000 0.00002 -0.00004 -0.00002 0.01908 D28 -0.00333 0.00001 0.00001 0.00029 0.00030 -0.00303 D29 -3.14140 0.00000 0.00001 0.00013 0.00014 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-2.079837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7154 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4126 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9611 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3444 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9725 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3483 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3444 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4126 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3483 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7154 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9725 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9611 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5058 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.8061 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.68 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5058 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.8061 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.68 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8228 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8677 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3092 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8677 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8228 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8222 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.2399 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8222 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.938 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.938 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.2399 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.2593 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -6.7829 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 55.8053 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -125.2369 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.2995 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 114.6582 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2995 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -114.6582 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -55.8053 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 125.2369 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -174.2593 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 6.7829 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) -1.094 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) 179.1078 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9887 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 0.1906 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -179.1078 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 1.094 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1906 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137792 0.157405 0.186300 2 1 0 -2.787713 -0.861130 0.056862 3 1 0 -4.089520 0.115944 0.706811 4 6 0 -2.130592 0.940792 1.071112 5 1 0 -1.178865 0.982253 0.550601 6 1 0 -2.480672 1.959327 1.200550 7 6 0 -1.953676 0.281949 2.417004 8 1 0 -1.516419 -0.702023 2.397745 9 6 0 -3.314708 0.816249 -1.159592 10 1 0 -3.751965 1.800220 -1.140333 11 6 0 -2.309145 0.814733 3.566778 12 1 0 -2.748201 1.793807 3.625994 13 1 0 -2.173747 0.296998 4.497243 14 6 0 -2.959239 0.283465 -2.309366 15 1 0 -3.094637 0.801200 -3.239831 16 1 0 -2.520183 -0.695609 -2.368582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085558 1.752658 0.000000 4 C 1.552752 2.169662 2.156498 0.000000 5 H 2.156498 2.496043 3.040856 1.085558 0.000000 6 H 2.169662 3.058966 2.496043 1.084769 1.752658 7 C 2.528573 2.751820 2.741194 1.508907 2.138743 8 H 2.873666 2.668564 3.185777 2.199092 2.522433 9 C 1.508907 2.138010 2.138743 2.528573 2.741194 10 H 2.199092 3.073409 2.522433 2.873666 3.185777 11 C 3.542085 3.918807 3.440559 2.505219 3.225356 12 H 3.828979 4.448477 3.624360 2.763421 3.546756 13 H 4.419626 4.629816 4.250922 3.486360 4.127390 14 C 2.505219 2.634114 3.225356 3.542085 3.440559 15 H 3.486360 3.704825 4.127390 4.419626 4.250922 16 H 2.763421 2.445761 3.546756 3.828979 3.624360 6 7 8 9 10 6 H 0.000000 7 C 2.138010 0.000000 8 H 3.073409 1.076924 0.000000 9 C 2.751820 3.863926 4.265400 0.000000 10 H 2.668564 4.265400 4.876154 1.076924 0.000000 11 C 2.634114 1.316130 2.072583 4.832157 5.020937 12 H 2.445761 2.092520 3.042211 4.917152 4.870878 13 H 3.704825 2.091901 2.416198 5.794066 6.044230 14 C 3.918807 4.832157 5.020937 1.316130 2.072583 15 H 4.629816 5.794066 6.044230 2.091901 2.416198 16 H 4.448477 4.917152 4.870878 2.092520 3.042211 11 12 13 14 15 11 C 0.000000 12 H 1.074645 0.000000 13 H 1.073381 1.824694 0.000000 14 C 5.935818 6.128146 6.851796 0.000000 15 H 6.851796 6.945850 7.807981 1.073381 0.000000 16 H 6.128146 6.494930 6.945850 1.074645 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503600 -0.391693 -0.442406 2 1 0 -0.153521 -1.410228 -0.571844 3 1 0 -1.455328 -0.433154 0.078105 4 6 0 0.503600 0.391693 0.442406 5 1 0 1.455328 0.433154 -0.078105 6 1 0 0.153521 1.410228 0.571844 7 6 0 0.680516 -0.267150 1.788298 8 1 0 1.117773 -1.251122 1.769039 9 6 0 -0.680516 0.267150 -1.788298 10 1 0 -1.117773 1.251122 -1.769039 11 6 0 0.325047 0.265634 2.938072 12 1 0 -0.114009 1.244708 2.997288 13 1 0 0.460445 -0.252101 3.868537 14 6 0 -0.325047 -0.265634 -2.938072 15 1 0 -0.460445 0.252101 -3.868537 16 1 0 0.114009 -1.244708 -2.997288 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042878 1.3639510 1.3467248 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33428 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37825 0.39230 0.43789 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90361 0.92874 Alpha virt. eigenvalues -- 0.94062 0.98691 0.99996 1.01564 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27300 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39600 1.42239 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66276 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81104 1.98571 2.16370 2.22786 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462997 0.391661 0.382657 0.234554 -0.049135 -0.043497 2 H 0.391661 0.499272 -0.022574 -0.043497 -0.001045 0.002813 3 H 0.382657 -0.022574 0.500983 -0.049135 0.003368 -0.001045 4 C 0.234554 -0.043497 -0.049135 5.462997 0.382657 0.391661 5 H -0.049135 -0.001045 0.003368 0.382657 0.500983 -0.022574 6 H -0.043497 0.002813 -0.001045 0.391661 -0.022574 0.499272 7 C -0.082184 -0.000107 0.000959 0.273839 -0.045509 -0.049644 8 H -0.000136 0.001403 0.000209 -0.040148 -0.000553 0.002211 9 C 0.273839 -0.049644 -0.045509 -0.082184 0.000959 -0.000107 10 H -0.040148 0.002211 -0.000553 -0.000136 0.000209 0.001403 11 C 0.000762 0.000182 0.000918 -0.080104 0.000951 0.001785 12 H 0.000056 0.000003 0.000062 -0.001951 0.000058 0.002263 13 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 14 C -0.080104 0.001785 0.000951 0.000762 0.000918 0.000182 15 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 16 H -0.001951 0.002263 0.000058 0.000056 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082184 -0.000136 0.273839 -0.040148 0.000762 0.000056 2 H -0.000107 0.001403 -0.049644 0.002211 0.000182 0.000003 3 H 0.000959 0.000209 -0.045509 -0.000553 0.000918 0.000062 4 C 0.273839 -0.040148 -0.082184 -0.000136 -0.080104 -0.001951 5 H -0.045509 -0.000553 0.000959 0.000209 0.000951 0.000058 6 H -0.049644 0.002211 -0.000107 0.001403 0.001785 0.002263 7 C 5.268862 0.398239 0.004461 -0.000033 0.544569 -0.054808 8 H 0.398239 0.459301 -0.000033 0.000000 -0.040979 0.002310 9 C 0.004461 -0.000033 5.268862 0.398239 -0.000055 -0.000001 10 H -0.000033 0.000000 0.398239 0.459301 0.000002 0.000000 11 C 0.544569 -0.040979 -0.000055 0.000002 5.195557 0.399806 12 H -0.054808 0.002310 -0.000001 0.000000 0.399806 0.469532 13 H -0.051140 -0.002115 0.000001 0.000000 0.396010 -0.021668 14 C -0.000055 0.000002 0.544569 -0.040979 0.000000 0.000000 15 H 0.000001 0.000000 -0.051140 -0.002115 0.000000 0.000000 16 H -0.000001 0.000000 -0.054808 0.002310 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080104 0.002628 -0.001951 2 H 0.000000 0.001785 0.000055 0.002263 3 H -0.000010 0.000951 -0.000059 0.000058 4 C 0.002628 0.000762 -0.000070 0.000056 5 H -0.000059 0.000918 -0.000010 0.000062 6 H 0.000055 0.000182 0.000000 0.000003 7 C -0.051140 -0.000055 0.000001 -0.000001 8 H -0.002115 0.000002 0.000000 0.000000 9 C 0.000001 0.544569 -0.051140 -0.054808 10 H 0.000000 -0.040979 -0.002115 0.002310 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.466151 0.000000 0.000000 0.000000 14 C 0.000000 5.195557 0.396010 0.399806 15 H 0.000000 0.396010 0.466151 -0.021668 16 H 0.000000 0.399806 -0.021668 0.469532 Mulliken atomic charges: 1 1 C -0.451930 2 H 0.215217 3 H 0.228720 4 C -0.451930 5 H 0.228720 6 H 0.215217 7 C -0.207449 8 H 0.220290 9 C -0.207449 10 H 0.220290 11 C -0.419404 12 H 0.204339 13 H 0.210218 14 C -0.419404 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012841 9 C 0.012841 11 C -0.004848 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3829 YY= -37.3970 ZZ= -38.4070 XY= -2.4937 XZ= -0.9253 YZ= -0.2325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3206 YY= 1.6653 ZZ= 0.6553 XY= -2.4937 XZ= -0.9253 YZ= -0.2325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6768 YYYY= -97.0433 ZZZZ= -966.6106 XXXY= -2.6869 XXXZ= -102.6254 YYYX= -5.6381 YYYZ= -18.4735 ZZZX= -94.1971 ZZZY= -29.0769 XXYY= -37.6950 XXZZ= -216.6888 YYZZ= -183.4939 XXYZ= -12.8378 YYXZ= -30.3951 ZZXY= -15.6496 N-N= 2.130985554509D+02 E-N=-9.643723608755D+02 KE= 2.312831998694D+02 Symmetry AG KE= 1.171603387827D+02 Symmetry AU KE= 1.141228610868D+02 1|1|UNPC-XINLONG|FOpt|RHF|3-21G|C6H10|ZHOU|13-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,-3.1377921356,0.15740 52399,0.1863004003|H,-2.7877125963,-0.8611297306,0.0568623652|H,-4.089 519641,0.1159444867,0.7068114245|C,-2.1305920523,0.9407920896,1.071111 6532|H,-1.1788645468,0.9822528428,0.5506006289|H,-2.4806715915,1.95932 70601,1.2005496883|C,-1.9536758312,0.281948539,2.41700419|H,-1.5164191 972,-0.7020231167,2.3977448615|C,-3.3147083566,0.8162487906,-1.1595921 365|H,-3.7519649906,1.8002204463,-1.140332808|C,-2.3091448799,0.814732 673,3.566778173|H,-2.7482010198,1.7938065823,3.6259939037|H,-2.1737469 539,0.2969976007,4.4972428904|C,-2.9592393079,0.2834646566,-2.30936611 95|H,-3.094637234,0.8011997289,-3.239830837|H,-2.520183168,-0.69560925 27,-2.3685818502||Version=IA32W-G09RevA.02|State=1-AG|HF=-231.6925353| RMSD=3.630e-009|RMSF=1.933e-005|Dipole=0.,0.,0.|Quadrupole=-1.7252857, 1.2380798,0.4872059,-1.8540002,-0.6879696,-0.1728597|PG=CI [X(C6H10)]| |@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 13:48:33 2014.