Entering Link 1 = C:\G09W\l1.exe PID= 3964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\anti2.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; ------------------ anti2 optimisation ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.0829 0.4963 -0.00446 C 1.45701 0.51034 0.00441 H -0.44883 1.5017 0.00846 H -0.43982 -0.0243 0.85953 H 1.82294 -0.49506 -0.00851 H 1.81393 1.03093 -0.85958 C -0.58244 -0.2155 -1.27545 C -1.38883 -1.29993 -1.17387 H -0.35229 0.18548 -2.24041 H -1.76379 -1.77247 -2.05762 H -1.65056 -1.6836 -0.20992 C 1.95656 1.22214 1.2754 C 2.76295 2.30657 1.17382 H 1.72641 0.82116 2.24036 H 3.13791 2.7791 2.05757 H 3.02467 2.69024 0.20987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0672 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0868 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6996 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 122.2049 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -62.2049 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -117.7951 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 57.7951 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 2.2049 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 177.7951 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -122.2049 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 62.2049 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 117.7951 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -57.7951 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -2.2049 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -177.7951 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 177.8036 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -2.1964 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 2.1964 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -177.8036 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -177.8036 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 177.8036 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 -0.082897 0.496299 -0.004463 2 6 0 1.457013 0.510340 0.004413 3 1 0 -0.448826 1.501699 0.008460 4 1 0 -0.439818 -0.024295 0.859533 5 1 0 1.822942 -0.495060 -0.008510 6 1 0 1.813934 1.030935 -0.859583 7 6 0 -0.582445 -0.215498 -1.275445 8 6 0 -1.388832 -1.299928 -1.173871 9 1 0 -0.352291 0.185477 -2.240406 10 1 0 -1.763794 -1.772465 -2.057620 11 1 0 -1.650556 -1.683604 -0.209924 12 6 0 1.956561 1.222137 1.275396 13 6 0 2.762948 2.306567 1.173822 14 1 0 1.726407 0.821162 2.240356 15 1 0 3.137910 2.779105 2.057571 16 1 0 3.024672 2.690243 0.209875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509864 3.572711 3.182866 2.581201 3.510182 9 H 2.273461 2.901435 2.607519 3.108261 3.190004 10 H 3.491155 4.453850 4.088763 3.649492 4.323805 11 H 2.692906 3.810028 3.411452 2.315800 3.676736 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.572711 2.509864 3.510182 3.973589 3.182866 14 H 2.901435 2.273461 3.190004 2.704441 2.607519 15 H 4.453850 3.491155 4.323805 4.700477 4.088763 16 H 3.810028 2.692906 3.676736 4.448985 3.411452 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.973589 1.355200 0.000000 9 H 2.704441 1.070000 2.101985 0.000000 10 H 4.700477 2.105120 1.070000 2.420597 0.000000 11 H 4.448985 2.105120 1.070000 3.049887 1.853294 12 C 2.148263 3.875582 4.852976 4.332011 5.823889 13 C 2.581201 4.852976 5.979611 5.085340 6.897254 14 H 3.108261 4.332011 5.085340 4.980191 6.114001 15 H 3.649492 5.823889 6.897254 6.114001 7.853552 16 H 2.315800 4.864236 6.108620 4.866374 6.927243 11 12 13 14 15 11 H 0.000000 12 C 4.864236 0.000000 13 C 6.108620 1.355200 0.000000 14 H 4.866374 1.070000 2.101985 0.000000 15 H 6.927243 2.105120 1.070000 2.420597 0.000000 16 H 6.415958 2.105120 1.070000 3.049887 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 -0.769955 -0.007020 -0.004438 2 6 0 0.769955 0.007020 0.004438 3 1 0 -1.135884 0.998380 0.008485 4 1 0 -1.126876 -0.527615 0.859558 5 1 0 1.135884 -0.998380 -0.008485 6 1 0 1.126876 0.527615 -0.859558 7 6 0 -1.269503 -0.718818 -1.275420 8 6 0 -2.075890 -1.803248 -1.173846 9 1 0 -1.039349 -0.317842 -2.240381 10 1 0 -2.450852 -2.275785 -2.057595 11 1 0 -2.337614 -2.186923 -0.209899 12 6 0 1.269503 0.718818 1.275420 13 6 0 2.075890 1.803248 1.173846 14 1 0 1.039349 0.317842 2.240381 15 1 0 2.450852 2.275785 2.057595 16 1 0 2.337614 2.186923 0.209899 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7692607 1.3571668 1.3284515 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 131072 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 211.8762582877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (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 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=4687432. SCF Done: E(RHF) = -231.683576073 A.U. after 11 cycles Convg = 0.5672D-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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17773 -11.17753 -11.16575 -11.16555 -11.16061 Alpha occ. eigenvalues -- -11.16061 -1.09371 -1.04196 -0.97021 -0.85821 Alpha occ. eigenvalues -- -0.76760 -0.75469 -0.65816 -0.63459 -0.60920 Alpha occ. eigenvalues -- -0.56083 -0.55868 -0.52872 -0.50937 -0.49052 Alpha occ. eigenvalues -- -0.45714 -0.36148 -0.34579 Alpha virt. eigenvalues -- 0.18102 0.18382 0.28499 0.28824 0.30288 Alpha virt. eigenvalues -- 0.32205 0.33159 0.34463 0.37152 0.37816 Alpha virt. eigenvalues -- 0.38792 0.39039 0.43402 0.50060 0.51847 Alpha virt. eigenvalues -- 0.57632 0.58779 0.86401 0.91563 0.93804 Alpha virt. eigenvalues -- 0.95549 0.98162 0.99696 0.99945 1.02471 Alpha virt. eigenvalues -- 1.09309 1.09418 1.10220 1.10288 1.12381 Alpha virt. eigenvalues -- 1.19570 1.22471 1.26428 1.30712 1.33016 Alpha virt. eigenvalues -- 1.37262 1.38233 1.39202 1.40050 1.41419 Alpha virt. eigenvalues -- 1.43156 1.46741 1.62353 1.66684 1.73763 Alpha virt. eigenvalues -- 1.77149 1.78812 1.99160 2.13609 2.21142 Alpha virt. eigenvalues -- 2.51827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462648 0.223673 0.382941 0.393903 -0.048262 -0.045552 2 C 0.223673 5.462648 -0.048262 -0.045552 0.382941 0.393903 3 H 0.382941 -0.048262 0.493540 -0.021380 0.003356 -0.000949 4 H 0.393903 -0.045552 -0.021380 0.491098 -0.000949 0.002962 5 H -0.048262 0.382941 0.003356 -0.000949 0.493540 -0.021380 6 H -0.045552 0.393903 -0.000949 0.002962 -0.021380 0.491098 7 C 0.280848 -0.086769 -0.044758 -0.046347 0.000771 -0.000462 8 C -0.083853 0.001859 0.000552 0.001068 0.000679 0.000131 9 H -0.031599 -0.000489 0.000094 0.001689 0.000238 0.001123 10 H 0.002709 -0.000078 -0.000062 0.000096 -0.000008 0.000001 11 H -0.002074 0.000069 0.000103 0.002130 0.000048 0.000002 12 C -0.086769 0.280848 0.000771 -0.000462 -0.044758 -0.046347 13 C 0.001859 -0.083853 0.000679 0.000131 0.000552 0.001068 14 H -0.000489 -0.031599 0.000238 0.001123 0.000094 0.001689 15 H -0.000078 0.002709 -0.000008 0.000001 -0.000062 0.000096 16 H 0.000069 -0.002074 0.000048 0.000002 0.000103 0.002130 7 8 9 10 11 12 1 C 0.280848 -0.083853 -0.031599 0.002709 -0.002074 -0.086769 2 C -0.086769 0.001859 -0.000489 -0.000078 0.000069 0.280848 3 H -0.044758 0.000552 0.000094 -0.000062 0.000103 0.000771 4 H -0.046347 0.001068 0.001689 0.000096 0.002130 -0.000462 5 H 0.000771 0.000679 0.000238 -0.000008 0.000048 -0.044758 6 H -0.000462 0.000131 0.001123 0.000001 0.000002 -0.046347 7 C 5.284684 0.536136 0.396960 -0.051507 -0.053543 0.004905 8 C 0.536136 5.212555 -0.039168 0.393435 0.399627 -0.000078 9 H 0.396960 -0.039168 0.447224 -0.001256 0.002005 -0.000023 10 H -0.051507 0.393435 -0.001256 0.465768 -0.018946 0.000001 11 H -0.053543 0.399627 0.002005 -0.018946 0.463478 -0.000002 12 C 0.004905 -0.000078 -0.000023 0.000001 -0.000002 5.284684 13 C -0.000078 0.000000 0.000001 0.000000 0.000000 0.536136 14 H -0.000023 0.000001 0.000000 0.000000 0.000000 0.396960 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051507 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.053543 13 14 15 16 1 C 0.001859 -0.000489 -0.000078 0.000069 2 C -0.083853 -0.031599 0.002709 -0.002074 3 H 0.000679 0.000238 -0.000008 0.000048 4 H 0.000131 0.001123 0.000001 0.000002 5 H 0.000552 0.000094 -0.000062 0.000103 6 H 0.001068 0.001689 0.000096 0.002130 7 C -0.000078 -0.000023 0.000001 -0.000002 8 C 0.000000 0.000001 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.536136 0.396960 -0.051507 -0.053543 13 C 5.212555 -0.039168 0.393435 0.399627 14 H -0.039168 0.447224 -0.001256 0.002005 15 H 0.393435 -0.001256 0.465768 -0.018946 16 H 0.399627 0.002005 -0.018946 0.463478 Mulliken atomic charges: 1 1 C -0.449975 2 C -0.449975 3 H 0.233097 4 H 0.220488 5 H 0.233097 6 H 0.220488 7 C -0.220817 8 C -0.422945 9 H 0.223201 10 H 0.209847 11 H 0.207103 12 C -0.220817 13 C -0.422945 14 H 0.223201 15 H 0.209847 16 H 0.207103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003610 2 C 0.003610 7 C 0.002384 8 C -0.005994 12 C 0.002384 13 C -0.005994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 917.2616 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= -41.6668 YY= -39.4337 ZZ= -36.3192 XY= 1.8959 XZ= -0.5236 YZ= -1.0972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5269 YY= -0.2938 ZZ= 2.8207 XY= 1.8959 XZ= -0.5236 YZ= -1.0972 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= -632.8174 YYYY= -385.9211 ZZZZ= -286.1458 XXXY= -183.8973 XXXZ= -173.0684 YYYX= -181.2644 YYYZ= -123.7300 ZZZX= -143.7745 ZZZY= -111.9600 XXYY= -138.8049 XXZZ= -144.7516 YYZZ= -110.2097 XXYZ= -32.8292 YYXZ= -45.5181 ZZXY= -51.9027 N-N= 2.118762582877D+02 E-N=-9.618213720438D+02 KE= 2.311189841438D+02 Symmetry AG KE= 1.171137037186D+02 Symmetry AU KE= 1.140052804252D+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 0.006940602 -0.013178261 -0.032942946 2 6 -0.006940602 0.013178261 0.032942946 3 1 -0.002942634 0.010114599 0.001884808 4 1 -0.005277418 -0.003619373 0.006912880 5 1 0.002942634 -0.010114599 -0.001884808 6 1 0.005277418 0.003619373 -0.006912880 7 6 -0.039743474 -0.034597429 0.028654344 8 6 0.033127657 0.040970678 -0.011465017 9 1 0.005289743 0.003275438 -0.000794318 10 1 -0.002766810 -0.005048619 0.001214551 11 1 -0.003146959 -0.004085398 -0.000430939 12 6 0.039743474 0.034597429 -0.028654344 13 6 -0.033127657 -0.040970678 0.011465017 14 1 -0.005289743 -0.003275438 0.000794318 15 1 0.002766810 0.005048619 -0.001214551 16 1 0.003146959 0.004085398 0.000430939 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970678 RMS 0.018389482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042469400 RMS 0.009106510 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 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 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.57361287D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03551242 RMS(Int)= 0.00183264 Iteration 2 RMS(Cart)= 0.00212460 RMS(Int)= 0.00051918 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00051918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051918 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00862 0.00000 0.02863 0.02863 2.93881 R2 2.02201 0.01053 0.00000 0.02714 0.02714 2.04915 R3 2.02201 0.00910 0.00000 0.02346 0.02346 2.04547 R4 2.91018 -0.01207 0.00000 -0.04010 -0.04010 2.87008 R5 2.02201 0.01053 0.00000 0.02714 0.02714 2.04915 R6 2.02201 0.00910 0.00000 0.02346 0.02346 2.04547 R7 2.91018 -0.01207 0.00000 -0.04010 -0.04010 2.87008 R8 2.56096 -0.04247 0.00000 -0.07652 -0.07652 2.48444 R9 2.02201 0.00308 0.00000 0.00794 0.00794 2.02995 R10 2.02201 0.00220 0.00000 0.00566 0.00566 2.02767 R11 2.02201 0.00185 0.00000 0.00476 0.00476 2.02677 R12 2.56096 -0.04247 0.00000 -0.07652 -0.07652 2.48444 R13 2.02201 0.00308 0.00000 0.00794 0.00794 2.02995 R14 2.02201 0.00220 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.00185 0.00000 0.00476 0.00476 2.02677 A1 1.91063 -0.00355 0.00000 -0.01604 -0.01621 1.89442 A2 1.91063 -0.00059 0.00000 0.00490 0.00489 1.91552 A3 1.91063 0.00909 0.00000 0.04397 0.04383 1.95446 A4 1.91063 0.00034 0.00000 -0.01625 -0.01638 1.89426 A5 1.91063 -0.00136 0.00000 0.00112 0.00111 1.91175 A6 1.91063 -0.00394 0.00000 -0.01770 -0.01803 1.89261 A7 1.91063 -0.00355 0.00000 -0.01604 -0.01621 1.89442 A8 1.91063 -0.00059 0.00000 0.00490 0.00489 1.91552 A9 1.91063 0.00909 0.00000 0.04397 0.04383 1.95446 A10 1.91063 0.00034 0.00000 -0.01625 -0.01638 1.89426 A11 1.91063 -0.00136 0.00000 0.00112 0.00111 1.91175 A12 1.91063 -0.00394 0.00000 -0.01770 -0.01803 1.89261 A13 2.09557 0.01545 0.00000 0.06673 0.06559 2.16116 A14 2.09591 -0.01251 0.00000 -0.05852 -0.05965 2.03626 A15 2.08915 -0.00276 0.00000 -0.00228 -0.00344 2.08572 A16 2.09440 0.00403 0.00000 0.02291 0.02288 2.11727 A17 2.09440 0.00287 0.00000 0.01636 0.01633 2.11072 A18 2.09440 -0.00690 0.00000 -0.03926 -0.03929 2.05510 A19 2.09557 0.01545 0.00000 0.06673 0.06559 2.16116 A20 2.09591 -0.01251 0.00000 -0.05852 -0.05965 2.03626 A21 2.08915 -0.00276 0.00000 -0.00228 -0.00344 2.08572 A22 2.09440 0.00403 0.00000 0.02291 0.02288 2.11727 A23 2.09440 0.00287 0.00000 0.01636 0.01633 2.11072 A24 2.09440 -0.00690 0.00000 -0.03926 -0.03929 2.05510 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 -0.00211 0.00000 -0.02672 -0.02677 -1.07396 D3 1.04720 -0.00174 0.00000 -0.01848 -0.01827 1.02893 D4 1.04720 0.00211 0.00000 0.02672 0.02677 1.07396 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00038 0.00000 0.00825 0.00850 -1.03870 D7 -1.04720 0.00174 0.00000 0.01848 0.01827 -1.02893 D8 1.04720 -0.00038 0.00000 -0.00825 -0.00850 1.03870 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.13288 -0.00086 0.00000 -0.05105 -0.05066 2.08222 D11 -1.08568 0.00181 0.00000 0.03801 0.03724 -1.04844 D12 -2.05591 -0.00047 0.00000 -0.04308 -0.04244 -2.09835 D13 1.00871 0.00221 0.00000 0.04598 0.04546 1.05418 D14 0.03848 -0.00329 0.00000 -0.07314 -0.07243 -0.03395 D15 3.10311 -0.00062 0.00000 0.01592 0.01547 3.11858 D16 -2.13288 0.00086 0.00000 0.05105 0.05066 -2.08222 D17 1.08568 -0.00181 0.00000 -0.03801 -0.03724 1.04844 D18 2.05591 0.00047 0.00000 0.04308 0.04244 2.09835 D19 -1.00871 -0.00221 0.00000 -0.04598 -0.04546 -1.05418 D20 -0.03848 0.00329 0.00000 0.07314 0.07243 0.03395 D21 -3.10311 0.00062 0.00000 -0.01592 -0.01547 -3.11858 D22 3.10326 0.00179 0.00000 0.05907 0.05992 -3.12001 D23 -0.03833 0.00117 0.00000 0.04456 0.04540 0.00707 D24 0.03833 -0.00043 0.00000 -0.02713 -0.02797 0.01036 D25 -3.10326 -0.00105 0.00000 -0.04165 -0.04249 3.13744 D26 -3.10326 -0.00179 0.00000 -0.05907 -0.05992 3.12001 D27 0.03833 -0.00117 0.00000 -0.04456 -0.04540 -0.00707 D28 -0.03833 0.00043 0.00000 0.02713 0.02797 -0.01036 D29 3.10326 0.00105 0.00000 0.04165 0.04249 -3.13744 Item Value Threshold Converged? Maximum Force 0.042469 0.000450 NO RMS Force 0.009107 0.000300 NO Maximum Displacement 0.095792 0.001800 NO RMS Displacement 0.035332 0.001200 NO Predicted change in Energy=-8.581071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090387 0.495020 -0.011587 2 6 0 1.464503 0.511620 0.011537 3 1 0 -0.446333 1.519266 -0.003410 4 1 0 -0.464026 -0.006122 0.872083 5 1 0 1.820449 -0.512627 0.003361 6 1 0 1.838142 1.012761 -0.872132 7 6 0 -0.633135 -0.221483 -1.235818 8 6 0 -1.392271 -1.293415 -1.179828 9 1 0 -0.359558 0.183629 -2.192348 10 1 0 -1.737758 -1.779247 -2.071974 11 1 0 -1.676142 -1.719375 -0.237347 12 6 0 2.007252 1.228122 1.235768 13 6 0 2.766387 2.300054 1.179779 14 1 0 1.733674 0.823010 2.192299 15 1 0 3.111875 2.785886 2.071924 16 1 0 3.050258 2.726014 0.237298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555150 0.000000 3 H 1.084364 2.160293 0.000000 4 H 1.082414 2.174354 1.758866 0.000000 5 H 2.160293 1.084364 3.044164 2.496007 0.000000 6 H 2.174354 1.082414 2.496007 3.062741 1.758866 7 C 1.518780 2.548219 2.141012 2.125611 2.764128 8 C 2.501637 3.583107 3.192168 2.594051 3.511571 9 H 2.219265 2.879564 2.565717 3.072077 3.171489 10 H 3.483004 4.454612 4.102063 3.665219 4.309545 11 H 2.732971 3.860431 3.472168 2.373878 3.706795 12 C 2.548219 1.518780 2.764128 2.786187 2.141012 13 C 3.583107 2.501637 3.511571 3.981041 3.192168 14 H 2.879564 2.219265 3.171489 2.694497 2.565717 15 H 4.454612 3.483004 4.309545 4.692759 4.102063 16 H 3.860431 2.732971 3.706795 4.496411 3.472168 6 7 8 9 10 6 H 0.000000 7 C 2.786187 0.000000 8 C 3.981041 1.314709 0.000000 9 H 2.694497 1.074202 2.067209 0.000000 10 H 4.692759 2.084701 1.072995 2.401418 0.000000 11 H 4.496411 2.080502 1.072518 3.029331 1.836637 12 C 2.125611 3.896374 4.873398 4.294733 5.831854 13 C 2.594051 4.873398 5.981237 5.061820 6.892163 14 H 3.072077 4.294733 5.061820 4.900567 6.083305 15 H 3.665219 5.831854 6.892163 6.083305 7.844187 16 H 2.373878 4.942185 6.156307 4.898341 6.968157 11 12 13 14 15 11 H 0.000000 12 C 4.942185 0.000000 13 C 6.156307 1.314709 0.000000 14 H 4.898341 1.074202 2.067209 0.000000 15 H 6.968157 2.084701 1.072995 2.401418 0.000000 16 H 6.505815 2.080502 1.072518 3.029331 1.836637 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 -0.777445 -0.008300 -0.011562 2 6 0 0.777445 0.008300 0.011562 3 1 0 -1.133391 1.015947 -0.003385 4 1 0 -1.151084 -0.509441 0.872107 5 1 0 1.133391 -1.015947 0.003385 6 1 0 1.151084 0.509441 -0.872107 7 6 0 -1.320194 -0.724802 -1.235793 8 6 0 -2.079329 -1.796735 -1.179803 9 1 0 -1.046616 -0.319690 -2.192323 10 1 0 -2.424816 -2.282566 -2.071949 11 1 0 -2.363200 -2.222694 -0.237323 12 6 0 1.320194 0.724802 1.235793 13 6 0 2.079329 1.796735 1.179803 14 1 0 1.046616 0.319690 2.192323 15 1 0 2.424816 2.282566 2.071949 16 1 0 2.363200 2.222694 0.237323 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3101354 1.3457821 1.3241683 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 131072 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 212.5521763151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (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=4687432. SCF Done: E(RHF) = -231.691881638 A.U. after 11 cycles Convg = 0.1968D-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 0.000479920 -0.001672272 -0.006525874 2 6 -0.000479920 0.001672272 0.006525874 3 1 -0.000138543 0.000758921 0.001237595 4 1 0.000341316 0.001467265 0.002680388 5 1 0.000138543 -0.000758921 -0.001237595 6 1 -0.000341316 -0.001467265 -0.002680388 7 6 0.002933934 0.002162901 0.004736732 8 6 0.002098042 0.000165443 -0.001399053 9 1 0.001357342 0.002038484 -0.000759586 10 1 -0.001815172 -0.001105268 0.001207615 11 1 -0.001992881 -0.002465310 -0.000144647 12 6 -0.002933934 -0.002162901 -0.004736732 13 6 -0.002098042 -0.000165443 0.001399053 14 1 -0.001357342 -0.002038484 0.000759586 15 1 0.001815172 0.001105268 -0.001207615 16 1 0.001992881 0.002465310 0.000144647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525874 RMS 0.002253918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004232999 RMS 0.001775392 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= -8.31D-03 DEPred=-8.58D-03 R= 9.68D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9953D-01 Trust test= 9.68D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01246 0.01350 Eigenvalues --- 0.02681 0.02681 0.02682 0.02705 0.04059 Eigenvalues --- 0.04060 0.05292 0.05337 0.09079 0.09113 Eigenvalues --- 0.12672 0.12778 0.14526 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20780 0.22000 Eigenvalues --- 0.22001 0.23183 0.27625 0.28519 0.28958 Eigenvalues --- 0.36642 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37384 Eigenvalues --- 0.53930 0.59138 RFO step: Lambda=-1.25778697D-03 EMin= 2.36824052D-03 Quartic linear search produced a step of 0.03656. Iteration 1 RMS(Cart)= 0.03091106 RMS(Int)= 0.00046518 Iteration 2 RMS(Cart)= 0.00057897 RMS(Int)= 0.00005929 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005929 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93881 -0.00329 0.00105 -0.01081 -0.00977 2.92904 R2 2.04915 0.00077 0.00099 0.00321 0.00420 2.05335 R3 2.04547 0.00139 0.00086 0.00478 0.00564 2.05110 R4 2.87008 -0.00423 -0.00147 -0.01685 -0.01832 2.85176 R5 2.04915 0.00077 0.00099 0.00321 0.00420 2.05335 R6 2.04547 0.00139 0.00086 0.00478 0.00564 2.05110 R7 2.87008 -0.00423 -0.00147 -0.01685 -0.01832 2.85176 R8 2.48444 0.00375 -0.00280 0.00412 0.00132 2.48576 R9 2.02995 0.00179 0.00029 0.00528 0.00557 2.03552 R10 2.02767 0.00008 0.00021 0.00045 0.00065 2.02832 R11 2.02677 0.00138 0.00017 0.00401 0.00419 2.03095 R12 2.48444 0.00375 -0.00280 0.00412 0.00132 2.48576 R13 2.02995 0.00179 0.00029 0.00528 0.00557 2.03552 R14 2.02767 0.00008 0.00021 0.00045 0.00065 2.02832 R15 2.02677 0.00138 0.00017 0.00401 0.00419 2.03095 A1 1.89442 0.00076 -0.00059 -0.00240 -0.00300 1.89142 A2 1.91552 -0.00039 0.00018 -0.00633 -0.00613 1.90939 A3 1.95446 -0.00306 0.00160 -0.01057 -0.00894 1.94552 A4 1.89426 -0.00112 -0.00060 -0.01256 -0.01330 1.88095 A5 1.91175 0.00115 0.00004 0.00741 0.00741 1.91915 A6 1.89261 0.00269 -0.00066 0.02419 0.02350 1.91611 A7 1.89442 0.00076 -0.00059 -0.00240 -0.00300 1.89142 A8 1.91552 -0.00039 0.00018 -0.00633 -0.00613 1.90939 A9 1.95446 -0.00306 0.00160 -0.01057 -0.00894 1.94552 A10 1.89426 -0.00112 -0.00060 -0.01256 -0.01330 1.88095 A11 1.91175 0.00115 0.00004 0.00741 0.00741 1.91915 A12 1.89261 0.00269 -0.00066 0.02419 0.02350 1.91611 A13 2.16116 0.00281 0.00240 0.01559 0.01794 2.17910 A14 2.03626 -0.00326 -0.00218 -0.02072 -0.02295 2.01331 A15 2.08572 0.00045 -0.00013 0.00521 0.00504 2.09076 A16 2.11727 0.00118 0.00084 0.00850 0.00917 2.12644 A17 2.11072 0.00231 0.00060 0.01552 0.01596 2.12668 A18 2.05510 -0.00347 -0.00144 -0.02360 -0.02520 2.02991 A19 2.16116 0.00281 0.00240 0.01559 0.01794 2.17910 A20 2.03626 -0.00326 -0.00218 -0.02072 -0.02295 2.01331 A21 2.08572 0.00045 -0.00013 0.00521 0.00504 2.09076 A22 2.11727 0.00118 0.00084 0.00850 0.00917 2.12644 A23 2.11072 0.00231 0.00060 0.01552 0.01596 2.12668 A24 2.05510 -0.00347 -0.00144 -0.02360 -0.02520 2.02991 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07396 -0.00113 -0.00098 -0.02025 -0.02120 -1.09516 D3 1.02893 0.00000 -0.00067 -0.00095 -0.00161 1.02732 D4 1.07396 0.00113 0.00098 0.02025 0.02120 1.09516 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03870 0.00113 0.00031 0.01930 0.01960 -1.01910 D7 -1.02893 0.00000 0.00067 0.00095 0.00161 -1.02732 D8 1.03870 -0.00113 -0.00031 -0.01930 -0.01960 1.01910 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.08222 -0.00024 -0.00185 -0.03918 -0.04104 2.04118 D11 -1.04844 -0.00033 0.00136 -0.04819 -0.04684 -1.09529 D12 -2.09835 -0.00050 -0.00155 -0.04404 -0.04563 -2.14398 D13 1.05418 -0.00059 0.00166 -0.05306 -0.05144 1.00273 D14 -0.03395 0.00037 -0.00265 -0.04086 -0.04345 -0.07740 D15 3.11858 0.00028 0.00057 -0.04988 -0.04926 3.06932 D16 -2.08222 0.00024 0.00185 0.03918 0.04104 -2.04118 D17 1.04844 0.00033 -0.00136 0.04819 0.04684 1.09529 D18 2.09835 0.00050 0.00155 0.04404 0.04563 2.14398 D19 -1.05418 0.00059 -0.00166 0.05306 0.05144 -1.00273 D20 0.03395 -0.00037 0.00265 0.04086 0.04345 0.07740 D21 -3.11858 -0.00028 -0.00057 0.04988 0.04926 -3.06932 D22 -3.12001 -0.00079 0.00219 -0.03220 -0.03000 3.13317 D23 0.00707 0.00016 0.00166 0.00255 0.00421 0.01128 D24 0.01036 -0.00072 -0.00102 -0.02309 -0.02412 -0.01376 D25 3.13744 0.00023 -0.00155 0.01165 0.01010 -3.13565 D26 3.12001 0.00079 -0.00219 0.03220 0.03000 -3.13317 D27 -0.00707 -0.00016 -0.00166 -0.00255 -0.00421 -0.01128 D28 -0.01036 0.00072 0.00102 0.02309 0.02412 0.01376 D29 -3.13744 -0.00023 0.00155 -0.01165 -0.01010 3.13565 Item Value Threshold Converged? Maximum Force 0.004233 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.099685 0.001800 NO RMS Displacement 0.030939 0.001200 NO Predicted change in Energy=-6.664643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087813 0.510162 -0.011847 2 6 0 1.461929 0.496477 0.011798 3 1 0 -0.421070 1.544354 -0.019255 4 1 0 -0.466300 0.046629 0.893676 5 1 0 1.795186 -0.537715 0.019205 6 1 0 1.840416 0.960010 -0.893725 7 6 0 -0.628196 -0.213854 -1.220618 8 6 0 -1.368993 -1.299973 -1.177385 9 1 0 -0.363975 0.216214 -2.172185 10 1 0 -1.734460 -1.771917 -2.069440 11 1 0 -1.656554 -1.753640 -0.246500 12 6 0 2.002312 1.220494 1.220568 13 6 0 2.743109 2.306612 1.177335 14 1 0 1.738091 0.790425 2.172135 15 1 0 3.108576 2.778556 2.069390 16 1 0 3.030670 2.760280 0.246450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549982 0.000000 3 H 1.086586 2.155155 0.000000 4 H 1.085397 2.167519 1.754613 0.000000 5 H 2.155155 1.086586 3.041098 2.494088 0.000000 6 H 2.167519 1.085397 2.494088 3.057779 1.754613 7 C 1.509086 2.528248 2.139503 2.136422 2.741318 8 C 2.505292 3.557458 3.214035 2.630111 3.467693 9 H 2.197664 2.860463 2.530281 3.072252 3.167424 10 H 3.486118 4.437799 4.114111 3.700729 4.283001 11 H 2.764202 3.854177 3.529140 2.440835 3.669276 12 C 2.528248 1.509086 2.741318 2.752974 2.139503 13 C 3.557458 2.505292 3.467693 3.935517 3.214035 14 H 2.860463 2.197664 3.167424 2.654625 2.530281 15 H 4.437799 3.486118 4.283001 4.650320 4.114111 16 H 3.854177 2.764202 3.669276 4.473433 3.529140 6 7 8 9 10 6 H 0.000000 7 C 2.752974 0.000000 8 C 3.935517 1.315410 0.000000 9 H 2.654625 1.077150 2.073285 0.000000 10 H 4.650320 2.090904 1.073340 2.416909 0.000000 11 H 4.473433 2.092216 1.074734 3.042918 1.824696 12 C 2.136422 3.864753 4.844443 4.256602 5.808798 13 C 2.630111 4.844443 5.954960 5.024243 6.872014 14 H 3.072252 4.256602 5.024243 4.860197 6.051047 15 H 3.700729 5.808798 6.872014 6.051047 7.828903 16 H 2.440835 4.938124 6.153860 4.883204 6.972132 11 12 13 14 15 11 H 0.000000 12 C 4.938124 0.000000 13 C 6.153860 1.315410 0.000000 14 H 4.883204 1.077150 2.073285 0.000000 15 H 6.972132 2.090904 1.073340 2.416909 0.000000 16 H 6.525990 2.092216 1.074734 3.042918 1.824696 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 -0.774871 0.006842 -0.011822 2 6 0 0.774871 -0.006842 0.011822 3 1 0 -1.108128 1.041034 -0.019230 4 1 0 -1.153358 -0.456690 0.893701 5 1 0 1.108128 -1.041034 0.019230 6 1 0 1.153358 0.456690 -0.893701 7 6 0 -1.315254 -0.717174 -1.220593 8 6 0 -2.056051 -1.803293 -1.177360 9 1 0 -1.051033 -0.287106 -2.172160 10 1 0 -2.421518 -2.275237 -2.069415 11 1 0 -2.343612 -2.256960 -0.246475 12 6 0 1.315254 0.717174 1.220593 13 6 0 2.056051 1.803293 1.177360 14 1 0 1.051033 0.287106 2.172160 15 1 0 2.421518 2.275237 2.069415 16 1 0 2.343612 2.256960 0.246475 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1811260 1.3578762 1.3389974 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 131072 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 213.0197854761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (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=4687432. SCF Done: E(RHF) = -231.692478355 A.U. after 11 cycles Convg = 0.1557D-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 -0.000851630 -0.000453747 0.000465072 2 6 0.000851630 0.000453747 -0.000465072 3 1 0.000010575 -0.000677100 -0.000103117 4 1 0.000059655 0.000493536 -0.000152840 5 1 -0.000010575 0.000677100 0.000103117 6 1 -0.000059655 -0.000493536 0.000152840 7 6 0.000169389 0.001712845 -0.000065922 8 6 -0.001372453 -0.000122004 -0.000037576 9 1 -0.000172016 -0.000290677 -0.000054353 10 1 0.000682236 -0.000558359 -0.000036028 11 1 0.000207257 -0.000073589 -0.000061666 12 6 -0.000169389 -0.001712845 0.000065922 13 6 0.001372453 0.000122004 0.000037576 14 1 0.000172016 0.000290677 0.000054353 15 1 -0.000682236 0.000558359 0.000036028 16 1 -0.000207257 0.000073589 0.000061666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712845 RMS 0.000566483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001267772 RMS 0.000349872 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 1 2 3 DE= -5.97D-04 DEPred=-6.66D-04 R= 8.95D-01 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7863D-01 Trust test= 8.95D-01 RLast= 1.93D-01 DXMaxT set to 5.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01263 0.01360 Eigenvalues --- 0.02681 0.02682 0.02682 0.03023 0.04017 Eigenvalues --- 0.04081 0.05239 0.05366 0.08981 0.09113 Eigenvalues --- 0.12508 0.12633 0.14633 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16112 0.20639 0.21960 Eigenvalues --- 0.22000 0.23107 0.27485 0.28519 0.29696 Eigenvalues --- 0.36984 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37423 Eigenvalues --- 0.53930 0.58922 RFO step: Lambda=-1.41315840D-04 EMin= 2.36152806D-03 Quartic linear search produced a step of -0.06620. Iteration 1 RMS(Cart)= 0.01858317 RMS(Int)= 0.00017714 Iteration 2 RMS(Cart)= 0.00026603 RMS(Int)= 0.00003668 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003668 ClnCor: largest displacement from symmetrization is 4.58D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92904 0.00127 0.00065 0.00227 0.00291 2.93196 R2 2.05335 -0.00065 -0.00028 -0.00127 -0.00155 2.05180 R3 2.05110 -0.00036 -0.00037 -0.00028 -0.00065 2.05046 R4 2.85176 0.00006 0.00121 -0.00226 -0.00105 2.85071 R5 2.05335 -0.00065 -0.00028 -0.00127 -0.00155 2.05180 R6 2.05110 -0.00036 -0.00037 -0.00028 -0.00065 2.05046 R7 2.85176 0.00006 0.00121 -0.00226 -0.00105 2.85071 R8 2.48576 0.00089 -0.00009 0.00264 0.00255 2.48831 R9 2.03552 -0.00011 -0.00037 0.00052 0.00015 2.03567 R10 2.02832 0.00004 -0.00004 0.00015 0.00010 2.02842 R11 2.03095 -0.00008 -0.00028 0.00042 0.00014 2.03109 R12 2.48576 0.00089 -0.00009 0.00264 0.00255 2.48831 R13 2.03552 -0.00011 -0.00037 0.00052 0.00015 2.03567 R14 2.02832 0.00004 -0.00004 0.00015 0.00010 2.02842 R15 2.03095 -0.00008 -0.00028 0.00042 0.00014 2.03109 A1 1.89142 0.00018 0.00020 0.00022 0.00042 1.89184 A2 1.90939 -0.00005 0.00041 -0.00017 0.00023 1.90962 A3 1.94552 0.00003 0.00059 -0.00141 -0.00083 1.94469 A4 1.88095 -0.00011 0.00088 -0.00377 -0.00287 1.87808 A5 1.91915 -0.00025 -0.00049 -0.00176 -0.00225 1.91690 A6 1.91611 0.00021 -0.00156 0.00671 0.00515 1.92126 A7 1.89142 0.00018 0.00020 0.00022 0.00042 1.89184 A8 1.90939 -0.00005 0.00041 -0.00017 0.00023 1.90962 A9 1.94552 0.00003 0.00059 -0.00141 -0.00083 1.94469 A10 1.88095 -0.00011 0.00088 -0.00377 -0.00287 1.87808 A11 1.91915 -0.00025 -0.00049 -0.00176 -0.00225 1.91690 A12 1.91611 0.00021 -0.00156 0.00671 0.00515 1.92126 A13 2.17910 -0.00006 -0.00119 0.00185 0.00060 2.17970 A14 2.01331 0.00036 0.00152 -0.00096 0.00050 2.01381 A15 2.09076 -0.00030 -0.00033 -0.00098 -0.00138 2.08938 A16 2.12644 0.00010 -0.00061 0.00191 0.00120 2.12765 A17 2.12668 -0.00006 -0.00106 0.00210 0.00094 2.12761 A18 2.02991 -0.00002 0.00167 -0.00358 -0.00202 2.02789 A19 2.17910 -0.00006 -0.00119 0.00185 0.00060 2.17970 A20 2.01331 0.00036 0.00152 -0.00096 0.00050 2.01381 A21 2.09076 -0.00030 -0.00033 -0.00098 -0.00138 2.08938 A22 2.12644 0.00010 -0.00061 0.00191 0.00120 2.12765 A23 2.12668 -0.00006 -0.00106 0.00210 0.00094 2.12761 A24 2.02991 -0.00002 0.00167 -0.00358 -0.00202 2.02789 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09516 -0.00006 0.00140 -0.00447 -0.00307 -1.09824 D3 1.02732 0.00018 0.00011 0.00293 0.00304 1.03036 D4 1.09516 0.00006 -0.00140 0.00447 0.00307 1.09824 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01910 0.00024 -0.00130 0.00741 0.00611 -1.01299 D7 -1.02732 -0.00018 -0.00011 -0.00293 -0.00304 -1.03036 D8 1.01910 -0.00024 0.00130 -0.00741 -0.00611 1.01299 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.04118 -0.00020 0.00272 -0.03748 -0.03477 2.00642 D11 -1.09529 0.00011 0.00310 -0.01648 -0.01337 -1.10866 D12 -2.14398 -0.00013 0.00302 -0.03930 -0.03627 -2.18026 D13 1.00273 0.00018 0.00341 -0.01829 -0.01488 0.98786 D14 -0.07740 -0.00030 0.00288 -0.04090 -0.03803 -0.11543 D15 3.06932 0.00001 0.00326 -0.01989 -0.01664 3.05268 D16 -2.04118 0.00020 -0.00272 0.03748 0.03477 -2.00642 D17 1.09529 -0.00011 -0.00310 0.01648 0.01337 1.10866 D18 2.14398 0.00013 -0.00302 0.03930 0.03627 2.18026 D19 -1.00273 -0.00018 -0.00341 0.01829 0.01488 -0.98786 D20 0.07740 0.00030 -0.00288 0.04090 0.03803 0.11543 D21 -3.06932 -0.00001 -0.00326 0.01989 0.01664 -3.05268 D22 3.13317 0.00092 0.00199 0.03264 0.03462 -3.11539 D23 0.01128 -0.00002 -0.00028 0.00568 0.00540 0.01668 D24 -0.01376 0.00060 0.00160 0.01077 0.01237 -0.00138 D25 -3.13565 -0.00035 -0.00067 -0.01619 -0.01685 3.13068 D26 -3.13317 -0.00092 -0.00199 -0.03264 -0.03462 3.11539 D27 -0.01128 0.00002 0.00028 -0.00568 -0.00540 -0.01668 D28 0.01376 -0.00060 -0.00160 -0.01077 -0.01237 0.00138 D29 3.13565 0.00035 0.00067 0.01619 0.01685 -3.13068 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.048048 0.001800 NO RMS Displacement 0.018643 0.001200 NO Predicted change in Energy=-7.457162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088396 0.521775 -0.011719 2 6 0 1.462512 0.484865 0.011670 3 1 0 -0.406248 1.559893 -0.024833 4 1 0 -0.473602 0.072055 0.897517 5 1 0 1.780364 -0.553253 0.024783 6 1 0 1.847718 0.934584 -0.897567 7 6 0 -0.638510 -0.197139 -1.218452 8 6 0 -1.364929 -1.294538 -1.175025 9 1 0 -0.378506 0.233712 -2.170915 10 1 0 -1.712592 -1.780397 -2.066791 11 1 0 -1.636306 -1.759655 -0.244847 12 6 0 2.012626 1.203779 1.218402 13 6 0 2.739045 2.301178 1.174975 14 1 0 1.752622 0.772928 2.170865 15 1 0 3.086708 2.787037 2.066742 16 1 0 3.010422 2.766295 0.244797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551524 0.000000 3 H 1.085767 2.156220 0.000000 4 H 1.085054 2.168796 1.751835 0.000000 5 H 2.156220 1.085767 3.041237 2.496606 0.000000 6 H 2.168796 1.085054 2.496606 3.058563 1.751835 7 C 1.508531 2.528364 2.136781 2.139389 2.742883 8 C 2.506353 3.545270 3.223319 2.637702 3.447015 9 H 2.197560 2.866375 2.522934 3.074159 3.178227 10 H 3.487310 4.419581 4.127186 3.708612 4.252212 11 H 2.766821 3.834885 3.546949 2.451946 3.633420 12 C 2.528364 1.508531 2.742883 2.750472 2.136781 13 C 3.545270 2.506353 3.447015 3.920085 3.223319 14 H 2.866375 2.197560 3.178227 2.658705 2.522934 15 H 4.419581 3.487310 4.252212 4.627528 4.127186 16 H 3.834885 2.766821 3.633420 4.452347 3.546949 6 7 8 9 10 6 H 0.000000 7 C 2.750472 0.000000 8 C 3.920085 1.316759 0.000000 9 H 2.658705 1.077228 2.073734 0.000000 10 H 4.627528 2.092854 1.073395 2.418111 0.000000 11 H 4.452347 2.094029 1.074807 3.043897 1.823659 12 C 2.139389 3.863852 4.835076 4.259814 5.794399 13 C 2.637702 4.835076 5.940898 5.018816 6.854588 14 H 3.074159 4.259814 5.018816 4.866571 6.040274 15 H 3.708612 5.794399 6.854588 6.040274 7.809023 16 H 2.451946 4.923185 6.135956 4.871804 6.951454 11 12 13 14 15 11 H 0.000000 12 C 4.923185 0.000000 13 C 6.135956 1.316759 0.000000 14 H 4.871804 1.077228 2.073734 0.000000 15 H 6.951454 2.092854 1.073395 2.418111 0.000000 16 H 6.505079 2.094029 1.074807 3.043897 1.823659 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 -0.775454 0.018455 -0.011695 2 6 0 0.775454 -0.018455 0.011695 3 1 0 -1.093306 1.056573 -0.024808 4 1 0 -1.160660 -0.431265 0.897542 5 1 0 1.093306 -1.056573 0.024808 6 1 0 1.160660 0.431265 -0.897542 7 6 0 -1.325568 -0.700459 -1.218427 8 6 0 -2.051987 -1.797858 -1.175000 9 1 0 -1.065564 -0.269608 -2.170890 10 1 0 -2.399650 -2.283717 -2.066767 11 1 0 -2.323364 -2.262975 -0.244822 12 6 0 1.325568 0.700459 1.218427 13 6 0 2.051987 1.797858 1.175000 14 1 0 1.065564 0.269608 2.170890 15 1 0 2.399650 2.283717 2.066767 16 1 0 2.323364 2.262975 0.244822 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9437552 1.3625374 1.3452167 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 131072 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 213.0642292842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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=4687432. SCF Done: E(RHF) = -231.692511533 A.U. after 10 cycles Convg = 0.4123D-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 -0.001064773 0.000590432 0.000579790 2 6 0.001064773 -0.000590432 -0.000579790 3 1 0.000237844 0.000051182 0.000099597 4 1 -0.000018008 -0.000132886 -0.000276068 5 1 -0.000237844 -0.000051182 -0.000099597 6 1 0.000018008 0.000132886 0.000276068 7 6 0.000305875 -0.001205986 -0.000208018 8 6 0.001064186 -0.000024403 0.000017189 9 1 -0.000484477 -0.000003330 0.000088186 10 1 -0.000286313 0.000388777 -0.000103276 11 1 -0.000177576 0.000456882 0.000043911 12 6 -0.000305875 0.001205986 0.000208018 13 6 -0.001064186 0.000024403 -0.000017189 14 1 0.000484477 0.000003330 -0.000088186 15 1 0.000286313 -0.000388777 0.000103276 16 1 0.000177576 -0.000456882 -0.000043911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205986 RMS 0.000475873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001017000 RMS 0.000277886 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-05 DEPred=-7.46D-05 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.13D-01 DXMaxT set to 5.79D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00206 0.00237 0.00237 0.01262 0.01543 Eigenvalues --- 0.02613 0.02681 0.02682 0.03897 0.04077 Eigenvalues --- 0.04641 0.05309 0.05365 0.08978 0.09111 Eigenvalues --- 0.12632 0.13013 0.14763 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16076 0.20353 0.21953 Eigenvalues --- 0.22001 0.23154 0.27330 0.28519 0.29585 Eigenvalues --- 0.36952 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37253 0.37340 Eigenvalues --- 0.53930 0.60723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.31291590D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64619 0.35381 Iteration 1 RMS(Cart)= 0.00387752 RMS(Int)= 0.00001928 Iteration 2 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93196 0.00042 -0.00103 0.00268 0.00165 2.93361 R2 2.05180 -0.00002 0.00055 -0.00073 -0.00019 2.05162 R3 2.05046 -0.00017 0.00023 -0.00063 -0.00040 2.05005 R4 2.85071 0.00016 0.00037 0.00022 0.00059 2.85130 R5 2.05180 -0.00002 0.00055 -0.00073 -0.00019 2.05162 R6 2.05046 -0.00017 0.00023 -0.00063 -0.00040 2.05005 R7 2.85071 0.00016 0.00037 0.00022 0.00059 2.85130 R8 2.48831 -0.00102 -0.00090 -0.00042 -0.00132 2.48699 R9 2.03567 -0.00020 -0.00005 -0.00039 -0.00044 2.03523 R10 2.02842 0.00000 -0.00004 0.00006 0.00002 2.02845 R11 2.03109 -0.00011 -0.00005 -0.00023 -0.00028 2.03081 R12 2.48831 -0.00102 -0.00090 -0.00042 -0.00132 2.48699 R13 2.03567 -0.00020 -0.00005 -0.00039 -0.00044 2.03523 R14 2.02842 0.00000 -0.00004 0.00006 0.00002 2.02845 R15 2.03109 -0.00011 -0.00005 -0.00023 -0.00028 2.03081 A1 1.89184 -0.00011 -0.00015 -0.00016 -0.00031 1.89153 A2 1.90962 0.00019 -0.00008 0.00047 0.00038 1.91000 A3 1.94469 -0.00029 0.00029 -0.00091 -0.00062 1.94407 A4 1.87808 0.00003 0.00102 -0.00017 0.00084 1.87892 A5 1.91690 0.00032 0.00080 0.00066 0.00145 1.91835 A6 1.92126 -0.00013 -0.00182 0.00014 -0.00168 1.91958 A7 1.89184 -0.00011 -0.00015 -0.00016 -0.00031 1.89153 A8 1.90962 0.00019 -0.00008 0.00047 0.00038 1.91000 A9 1.94469 -0.00029 0.00029 -0.00091 -0.00062 1.94407 A10 1.87808 0.00003 0.00102 -0.00017 0.00084 1.87892 A11 1.91690 0.00032 0.00080 0.00066 0.00145 1.91835 A12 1.92126 -0.00013 -0.00182 0.00014 -0.00168 1.91958 A13 2.17970 -0.00020 -0.00021 -0.00044 -0.00065 2.17905 A14 2.01381 0.00031 -0.00018 0.00177 0.00160 2.01541 A15 2.08938 -0.00011 0.00049 -0.00127 -0.00077 2.08861 A16 2.12765 -0.00009 -0.00043 0.00001 -0.00040 2.12725 A17 2.12761 -0.00021 -0.00033 -0.00081 -0.00113 2.12649 A18 2.02789 0.00031 0.00071 0.00082 0.00156 2.02945 A19 2.17970 -0.00020 -0.00021 -0.00044 -0.00065 2.17905 A20 2.01381 0.00031 -0.00018 0.00177 0.00160 2.01541 A21 2.08938 -0.00011 0.00049 -0.00127 -0.00077 2.08861 A22 2.12765 -0.00009 -0.00043 0.00001 -0.00040 2.12725 A23 2.12761 -0.00021 -0.00033 -0.00081 -0.00113 2.12649 A24 2.02789 0.00031 0.00071 0.00082 0.00156 2.02945 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09824 0.00007 0.00109 -0.00004 0.00105 -1.09719 D3 1.03036 -0.00015 -0.00107 -0.00014 -0.00122 1.02914 D4 1.09824 -0.00007 -0.00109 0.00004 -0.00105 1.09719 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01299 -0.00022 -0.00216 -0.00010 -0.00227 -1.01526 D7 -1.03036 0.00015 0.00107 0.00014 0.00122 -1.02914 D8 1.01299 0.00022 0.00216 0.00010 0.00227 1.01526 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00642 0.00014 0.01230 -0.01538 -0.00307 2.00335 D11 -1.10866 -0.00013 0.00473 -0.01795 -0.01323 -1.12188 D12 -2.18026 0.00003 0.01283 -0.01573 -0.00289 -2.18315 D13 0.98786 -0.00025 0.00526 -0.01831 -0.01305 0.97481 D14 -0.11543 0.00018 0.01346 -0.01545 -0.00199 -0.11742 D15 3.05268 -0.00009 0.00589 -0.01803 -0.01215 3.04053 D16 -2.00642 -0.00014 -0.01230 0.01538 0.00307 -2.00335 D17 1.10866 0.00013 -0.00473 0.01795 0.01323 1.12188 D18 2.18026 -0.00003 -0.01283 0.01573 0.00289 2.18315 D19 -0.98786 0.00025 -0.00526 0.01831 0.01305 -0.97481 D20 0.11543 -0.00018 -0.01346 0.01545 0.00199 0.11742 D21 -3.05268 0.00009 -0.00589 0.01803 0.01215 -3.04053 D22 -3.11539 -0.00053 -0.01225 0.00142 -0.01083 -3.12622 D23 0.01668 0.00020 -0.00191 0.00377 0.00187 0.01854 D24 -0.00138 -0.00024 -0.00438 0.00414 -0.00024 -0.00162 D25 3.13068 0.00049 0.00596 0.00650 0.01245 -3.14005 D26 3.11539 0.00053 0.01225 -0.00142 0.01083 3.12622 D27 -0.01668 -0.00020 0.00191 -0.00377 -0.00187 -0.01854 D28 0.00138 0.00024 0.00438 -0.00414 0.00024 0.00162 D29 -3.13068 -0.00049 -0.00596 -0.00650 -0.01245 3.14005 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.013099 0.001800 NO RMS Displacement 0.003881 0.001200 NO Predicted change in Energy=-2.281531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088787 0.522659 -0.013281 2 6 0 1.462903 0.483980 0.013231 3 1 0 -0.405078 1.561128 -0.028043 4 1 0 -0.476634 0.073481 0.894846 5 1 0 1.779194 -0.554489 0.027993 6 1 0 1.850751 0.933158 -0.894896 7 6 0 -0.636628 -0.198627 -1.220022 8 6 0 -1.360880 -1.296568 -1.175286 9 1 0 -0.385438 0.235844 -2.172943 10 1 0 -1.715199 -1.778733 -2.066453 11 1 0 -1.632891 -1.758732 -0.243993 12 6 0 2.010744 1.205267 1.219972 13 6 0 2.734996 2.303207 1.175237 14 1 0 1.759554 0.770796 2.172893 15 1 0 3.089315 2.785373 2.066403 16 1 0 3.007007 2.765372 0.243943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552398 0.000000 3 H 1.085668 2.156688 0.000000 4 H 1.084841 2.169691 1.752124 0.000000 5 H 2.156688 1.085668 3.041384 2.496907 0.000000 6 H 2.169691 1.084841 2.496907 3.059239 1.752124 7 C 1.508843 2.528813 2.138029 2.138296 2.742330 8 C 2.505607 3.543540 3.224306 2.635218 3.443636 9 H 2.198729 2.873551 2.521381 3.073436 3.186594 10 H 3.486709 4.421006 4.126282 3.705946 4.253970 11 H 2.764459 3.831431 3.546214 2.447630 3.628568 12 C 2.528813 1.508843 2.742330 2.752035 2.138029 13 C 3.543540 2.505607 3.443636 3.919805 3.224306 14 H 2.873551 2.198729 3.186594 2.668369 2.521381 15 H 4.421006 3.486709 4.253970 4.630648 4.126282 16 H 3.831431 2.764459 3.628568 4.450360 3.546214 6 7 8 9 10 6 H 0.000000 7 C 2.752035 0.000000 8 C 3.919805 1.316061 0.000000 9 H 2.668369 1.076996 2.072460 0.000000 10 H 4.630648 2.092008 1.073407 2.416221 0.000000 11 H 4.450360 2.092630 1.074659 3.042256 1.824427 12 C 2.138296 3.864332 4.833662 4.265365 5.795472 13 C 2.635218 4.833662 5.937974 5.022092 6.853833 14 H 3.073436 4.265365 5.022092 4.875804 6.045334 15 H 3.705946 5.795472 6.853833 6.045334 7.809925 16 H 2.447630 4.919813 6.131232 4.873247 6.948817 11 12 13 14 15 11 H 0.000000 12 C 4.919813 0.000000 13 C 6.131232 1.316061 0.000000 14 H 4.873247 1.076996 2.072460 0.000000 15 H 6.948817 2.092008 1.073407 2.416221 0.000000 16 H 6.498788 2.092630 1.074659 3.042256 1.824427 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 -0.775845 0.019340 -0.013256 2 6 0 0.775845 -0.019340 0.013256 3 1 0 -1.092136 1.057808 -0.028018 4 1 0 -1.163692 -0.429838 0.894871 5 1 0 1.092136 -1.057808 0.028018 6 1 0 1.163692 0.429838 -0.894871 7 6 0 -1.323686 -0.701947 -1.219997 8 6 0 -2.047938 -1.799887 -1.175261 9 1 0 -1.072496 -0.267476 -2.172918 10 1 0 -2.402257 -2.282053 -2.066428 11 1 0 -2.319949 -2.262052 -0.243968 12 6 0 1.323686 0.701947 1.219997 13 6 0 2.047938 1.799887 1.175261 14 1 0 1.072496 0.267476 2.172918 15 1 0 2.402257 2.282053 2.066428 16 1 0 2.319949 2.262052 0.243968 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9257145 1.3631360 1.3458803 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 131072 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 213.0815172962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=4687432. SCF Done: E(RHF) = -231.692534264 A.U. after 10 cycles Convg = 0.1492D-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 -0.000367800 0.000120653 0.000127191 2 6 0.000367800 -0.000120653 -0.000127191 3 1 0.000125910 -0.000002408 0.000001705 4 1 0.000073697 -0.000072534 -0.000048765 5 1 -0.000125910 0.000002408 -0.000001705 6 1 -0.000073697 0.000072534 0.000048765 7 6 0.000024879 0.000131632 -0.000134440 8 6 -0.000048440 -0.000165430 0.000056363 9 1 0.000051578 -0.000070766 0.000014601 10 1 0.000000918 0.000066822 -0.000011493 11 1 0.000047594 0.000014132 0.000026894 12 6 -0.000024879 -0.000131632 0.000134440 13 6 0.000048440 0.000165430 -0.000056363 14 1 -0.000051578 0.000070766 -0.000014601 15 1 -0.000000918 -0.000066822 0.000011493 16 1 -0.000047594 -0.000014132 -0.000026894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367800 RMS 0.000107920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121484 RMS 0.000051807 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.27D-05 DEPred=-2.28D-05 R= 9.96D-01 SS= 1.41D+00 RLast= 4.04D-02 DXNew= 9.7314D-01 1.2118D-01 Trust test= 9.96D-01 RLast= 4.04D-02 DXMaxT set to 5.79D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00237 0.01260 0.01642 Eigenvalues --- 0.02681 0.02681 0.02770 0.04009 0.04083 Eigenvalues --- 0.04620 0.05285 0.05366 0.08948 0.08971 Eigenvalues --- 0.12627 0.12715 0.14727 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16052 0.20786 0.21954 Eigenvalues --- 0.22000 0.22349 0.27468 0.28519 0.29300 Eigenvalues --- 0.36730 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37248 0.37334 Eigenvalues --- 0.53930 0.61829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.64586425D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94560 0.02584 0.02856 Iteration 1 RMS(Cart)= 0.00124993 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93361 0.00009 -0.00017 0.00060 0.00042 2.93403 R2 2.05162 -0.00004 0.00005 -0.00022 -0.00017 2.05145 R3 2.05005 -0.00004 0.00004 -0.00021 -0.00017 2.04988 R4 2.85130 0.00002 0.00000 0.00021 0.00020 2.85150 R5 2.05162 -0.00004 0.00005 -0.00022 -0.00017 2.05145 R6 2.05005 -0.00004 0.00004 -0.00021 -0.00017 2.04988 R7 2.85130 0.00002 0.00000 0.00021 0.00020 2.85150 R8 2.48699 0.00007 0.00000 0.00016 0.00016 2.48715 R9 2.03523 -0.00003 0.00002 -0.00015 -0.00013 2.03510 R10 2.02845 -0.00002 0.00000 -0.00006 -0.00006 2.02839 R11 2.03081 0.00001 0.00001 -0.00003 -0.00002 2.03079 R12 2.48699 0.00007 0.00000 0.00016 0.00016 2.48715 R13 2.03523 -0.00003 0.00002 -0.00015 -0.00013 2.03510 R14 2.02845 -0.00002 0.00000 -0.00006 -0.00006 2.02839 R15 2.03081 0.00001 0.00001 -0.00003 -0.00002 2.03079 A1 1.89153 -0.00006 0.00000 -0.00051 -0.00051 1.89102 A2 1.91000 -0.00001 -0.00003 -0.00042 -0.00045 1.90955 A3 1.94407 -0.00008 0.00006 -0.00069 -0.00063 1.94344 A4 1.87892 0.00005 0.00004 0.00094 0.00098 1.87990 A5 1.91835 0.00010 -0.00001 0.00103 0.00102 1.91937 A6 1.91958 0.00000 -0.00006 -0.00030 -0.00036 1.91923 A7 1.89153 -0.00006 0.00000 -0.00051 -0.00051 1.89102 A8 1.91000 -0.00001 -0.00003 -0.00042 -0.00045 1.90955 A9 1.94407 -0.00008 0.00006 -0.00069 -0.00063 1.94344 A10 1.87892 0.00005 0.00004 0.00094 0.00098 1.87990 A11 1.91835 0.00010 -0.00001 0.00103 0.00102 1.91937 A12 1.91958 0.00000 -0.00006 -0.00030 -0.00036 1.91923 A13 2.17905 -0.00012 0.00002 -0.00072 -0.00070 2.17835 A14 2.01541 0.00008 -0.00010 0.00071 0.00061 2.01602 A15 2.08861 0.00004 0.00008 -0.00002 0.00006 2.08867 A16 2.12725 -0.00004 -0.00001 -0.00030 -0.00031 2.12693 A17 2.12649 -0.00003 0.00003 -0.00033 -0.00029 2.12619 A18 2.02945 0.00007 -0.00003 0.00063 0.00061 2.03005 A19 2.17905 -0.00012 0.00002 -0.00072 -0.00070 2.17835 A20 2.01541 0.00008 -0.00010 0.00071 0.00061 2.01602 A21 2.08861 0.00004 0.00008 -0.00002 0.00006 2.08867 A22 2.12725 -0.00004 -0.00001 -0.00030 -0.00031 2.12693 A23 2.12649 -0.00003 0.00003 -0.00033 -0.00029 2.12619 A24 2.02945 0.00007 -0.00003 0.00063 0.00061 2.03005 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09719 0.00002 0.00003 0.00060 0.00063 -1.09656 D3 1.02914 -0.00004 -0.00002 -0.00052 -0.00054 1.02861 D4 1.09719 -0.00002 -0.00003 -0.00060 -0.00063 1.09656 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01526 -0.00005 -0.00005 -0.00112 -0.00117 -1.01643 D7 -1.02914 0.00004 0.00002 0.00052 0.00054 -1.02861 D8 1.01526 0.00005 0.00005 0.00112 0.00117 1.01643 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00335 -0.00002 0.00116 -0.00348 -0.00232 2.00102 D11 -1.12188 0.00002 0.00110 -0.00116 -0.00006 -1.12194 D12 -2.18315 -0.00008 0.00119 -0.00388 -0.00269 -2.18584 D13 0.97481 -0.00004 0.00113 -0.00156 -0.00043 0.97438 D14 -0.11742 0.00004 0.00119 -0.00228 -0.00109 -0.11851 D15 3.04053 0.00008 0.00114 0.00004 0.00118 3.04171 D16 -2.00335 0.00002 -0.00116 0.00348 0.00232 -2.00102 D17 1.12188 -0.00002 -0.00110 0.00116 0.00006 1.12194 D18 2.18315 0.00008 -0.00119 0.00388 0.00269 2.18584 D19 -0.97481 0.00004 -0.00113 0.00156 0.00043 -0.97438 D20 0.11742 -0.00004 -0.00119 0.00228 0.00109 0.11851 D21 -3.04053 -0.00008 -0.00114 -0.00004 -0.00118 -3.04171 D22 -3.12622 -0.00001 -0.00040 0.00028 -0.00012 -3.12634 D23 0.01854 -0.00001 -0.00026 0.00095 0.00069 0.01924 D24 -0.00162 -0.00005 -0.00034 -0.00213 -0.00247 -0.00409 D25 -3.14005 -0.00004 -0.00020 -0.00146 -0.00165 3.14148 D26 3.12622 0.00001 0.00040 -0.00028 0.00012 3.12634 D27 -0.01854 0.00001 0.00026 -0.00095 -0.00069 -0.01924 D28 0.00162 0.00005 0.00034 0.00213 0.00247 0.00409 D29 3.14005 0.00004 0.00020 0.00146 0.00165 -3.14148 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004037 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-1.097770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088877 0.523541 -0.013225 2 6 0 1.462994 0.483098 0.013175 3 1 0 -0.403447 1.562446 -0.027510 4 1 0 -0.476694 0.073783 0.894519 5 1 0 1.777564 -0.555806 0.027461 6 1 0 1.850810 0.932856 -0.894569 7 6 0 -0.636782 -0.197508 -1.220214 8 6 0 -1.359839 -1.296310 -1.174872 9 1 0 -0.385201 0.236173 -2.173314 10 1 0 -1.714488 -1.778430 -2.065894 11 1 0 -1.630755 -1.758314 -0.243193 12 6 0 2.010898 1.204148 1.220164 13 6 0 2.733955 2.302949 1.174822 14 1 0 1.759317 0.770467 2.173265 15 1 0 3.088604 2.785069 2.065844 16 1 0 3.004871 2.764953 0.243144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552622 0.000000 3 H 1.085579 2.156443 0.000000 4 H 1.084750 2.169491 1.752604 0.000000 5 H 2.156443 1.085579 3.040859 2.495967 0.000000 6 H 2.169491 1.084750 2.495967 3.058777 1.752604 7 C 1.508951 2.528543 2.138791 2.138065 2.741192 8 C 2.505320 3.542052 3.225463 2.634289 3.440530 9 H 2.199176 2.873592 2.522659 3.073491 3.185623 10 H 3.486421 4.419664 4.127383 3.704980 4.251043 11 H 2.763536 3.828960 3.546864 2.445981 3.624350 12 C 2.528543 1.508951 2.741192 2.751705 2.138791 13 C 3.542052 2.505320 3.440530 3.918676 3.225463 14 H 2.873592 2.199176 3.185623 2.668389 2.522659 15 H 4.419664 3.486421 4.251043 4.629733 4.127383 16 H 3.828960 2.763536 3.624350 4.448368 3.546864 6 7 8 9 10 6 H 0.000000 7 C 2.751705 0.000000 8 C 3.918676 1.316143 0.000000 9 H 2.668389 1.076928 2.072513 0.000000 10 H 4.629733 2.091874 1.073376 2.416023 0.000000 11 H 4.448368 2.092526 1.074648 3.042162 1.824734 12 C 2.138065 3.863974 4.832221 4.265438 5.794174 13 C 2.634289 4.832221 5.935898 5.021028 6.851901 14 H 3.073491 4.265438 5.021028 4.876185 6.044391 15 H 3.704980 5.794174 6.851901 6.044391 7.808104 16 H 2.445981 4.917238 6.128240 4.870994 6.945958 11 12 13 14 15 11 H 0.000000 12 C 4.917238 0.000000 13 C 6.128240 1.316143 0.000000 14 H 4.870994 1.076928 2.072513 0.000000 15 H 6.945958 2.091874 1.073376 2.416023 0.000000 16 H 6.495036 2.092526 1.074648 3.042162 1.824734 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 -0.775935 0.020221 -0.013200 2 6 0 0.775935 -0.020221 0.013200 3 1 0 -1.090505 1.059126 -0.027485 4 1 0 -1.163752 -0.429537 0.894544 5 1 0 1.090505 -1.059126 0.027485 6 1 0 1.163752 0.429537 -0.894544 7 6 0 -1.323840 -0.700828 -1.220189 8 6 0 -2.046897 -1.799630 -1.174847 9 1 0 -1.072259 -0.267147 -2.173290 10 1 0 -2.401546 -2.281750 -2.065869 11 1 0 -2.317813 -2.261634 -0.243169 12 6 0 1.323840 0.700828 1.220189 13 6 0 2.046897 1.799630 1.174847 14 1 0 1.072259 0.267147 2.173290 15 1 0 2.401546 2.281750 2.065869 16 1 0 2.317813 2.261634 0.243169 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9050966 1.3639229 1.3466983 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 131072 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 213.0979199400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=4687432. SCF Done: E(RHF) = -231.692535200 A.U. after 8 cycles Convg = 0.3178D-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 -0.000139263 0.000000137 -0.000031692 2 6 0.000139263 -0.000000137 0.000031692 3 1 0.000007452 -0.000011347 -0.000003139 4 1 0.000000173 -0.000004471 0.000011031 5 1 -0.000007452 0.000011347 0.000003139 6 1 -0.000000173 0.000004471 -0.000011031 7 6 0.000059300 -0.000022128 0.000010217 8 6 -0.000047072 0.000035667 0.000006642 9 1 -0.000019251 0.000032036 0.000001867 10 1 0.000024445 -0.000024411 0.000003542 11 1 -0.000006735 -0.000006349 -0.000000070 12 6 -0.000059300 0.000022128 -0.000010217 13 6 0.000047072 -0.000035667 -0.000006642 14 1 0.000019251 -0.000032036 -0.000001867 15 1 -0.000024445 0.000024411 -0.000003542 16 1 0.000006735 0.000006349 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139263 RMS 0.000035980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120897 RMS 0.000018335 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.35D-07 DEPred=-1.10D-06 R= 8.52D-01 SS= 1.41D+00 RLast= 7.92D-03 DXNew= 9.7314D-01 2.3774D-02 Trust test= 8.52D-01 RLast= 7.92D-03 DXMaxT set to 5.79D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00206 0.00237 0.00237 0.01260 0.01824 Eigenvalues --- 0.02681 0.02681 0.03022 0.03947 0.04090 Eigenvalues --- 0.04739 0.05179 0.05370 0.08577 0.08961 Eigenvalues --- 0.12621 0.12646 0.15013 0.15998 0.16000 Eigenvalues --- 0.16000 0.16026 0.16153 0.20531 0.21663 Eigenvalues --- 0.21955 0.22000 0.27603 0.28519 0.29271 Eigenvalues --- 0.36865 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37293 0.37331 Eigenvalues --- 0.53930 0.61717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.79257511D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90730 0.12801 -0.01679 -0.01852 Iteration 1 RMS(Cart)= 0.00019242 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 9.06D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93403 0.00012 0.00007 0.00036 0.00043 2.93446 R2 2.05145 -0.00001 -0.00002 -0.00002 -0.00003 2.05141 R3 2.04988 0.00001 -0.00001 0.00003 0.00002 2.04990 R4 2.85150 -0.00003 -0.00002 -0.00010 -0.00012 2.85139 R5 2.05145 -0.00001 -0.00002 -0.00002 -0.00003 2.05141 R6 2.04988 0.00001 -0.00001 0.00003 0.00002 2.04990 R7 2.85150 -0.00003 -0.00002 -0.00010 -0.00012 2.85139 R8 2.48715 0.00001 -0.00001 0.00002 0.00001 2.48716 R9 2.03510 0.00001 0.00000 0.00001 0.00001 2.03511 R10 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02838 R11 2.03079 0.00000 -0.00001 0.00002 0.00002 2.03081 R12 2.48715 0.00001 -0.00001 0.00002 0.00001 2.48716 R13 2.03510 0.00001 0.00000 0.00001 0.00001 2.03511 R14 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02838 R15 2.03079 0.00000 -0.00001 0.00002 0.00002 2.03081 A1 1.89102 0.00000 0.00004 -0.00015 -0.00011 1.89092 A2 1.90955 0.00000 0.00006 -0.00013 -0.00007 1.90949 A3 1.94344 0.00000 0.00002 -0.00010 -0.00008 1.94336 A4 1.87990 0.00000 -0.00011 0.00022 0.00010 1.88001 A5 1.91937 0.00000 -0.00008 0.00020 0.00011 1.91949 A6 1.91923 0.00000 0.00007 -0.00003 0.00004 1.91927 A7 1.89102 0.00000 0.00004 -0.00015 -0.00011 1.89092 A8 1.90955 0.00000 0.00006 -0.00013 -0.00007 1.90949 A9 1.94344 0.00000 0.00002 -0.00010 -0.00008 1.94336 A10 1.87990 0.00000 -0.00011 0.00022 0.00010 1.88001 A11 1.91937 0.00000 -0.00008 0.00020 0.00011 1.91949 A12 1.91923 0.00000 0.00007 -0.00003 0.00004 1.91927 A13 2.17835 -0.00001 0.00005 -0.00009 -0.00004 2.17831 A14 2.01602 -0.00001 0.00001 -0.00007 -0.00006 2.01596 A15 2.08867 0.00002 -0.00006 0.00017 0.00011 2.08878 A16 2.12693 0.00001 0.00004 -0.00001 0.00002 2.12696 A17 2.12619 0.00001 0.00000 0.00002 0.00003 2.12622 A18 2.03005 -0.00001 -0.00004 -0.00001 -0.00005 2.03000 A19 2.17835 -0.00001 0.00005 -0.00009 -0.00004 2.17831 A20 2.01602 -0.00001 0.00001 -0.00007 -0.00006 2.01596 A21 2.08867 0.00002 -0.00006 0.00017 0.00011 2.08878 A22 2.12693 0.00001 0.00004 -0.00001 0.00002 2.12696 A23 2.12619 0.00001 0.00000 0.00002 0.00003 2.12622 A24 2.03005 -0.00001 -0.00004 -0.00001 -0.00005 2.03000 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09656 0.00000 -0.00008 0.00011 0.00003 -1.09653 D3 1.02861 0.00000 0.00006 -0.00008 -0.00002 1.02859 D4 1.09656 0.00000 0.00008 -0.00011 -0.00003 1.09653 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01643 0.00000 0.00014 -0.00019 -0.00005 -1.01648 D7 -1.02861 0.00000 -0.00006 0.00008 0.00002 -1.02859 D8 1.01643 0.00000 -0.00014 0.00019 0.00005 1.01648 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00102 0.00001 -0.00054 0.00070 0.00016 2.00119 D11 -1.12194 0.00000 -0.00071 0.00022 -0.00049 -1.12243 D12 -2.18584 0.00000 -0.00052 0.00058 0.00005 -2.18579 D13 0.97438 -0.00001 -0.00070 0.00010 -0.00060 0.97378 D14 -0.11851 0.00001 -0.00067 0.00095 0.00027 -0.11824 D15 3.04171 0.00000 -0.00085 0.00047 -0.00038 3.04133 D16 -2.00102 -0.00001 0.00054 -0.00070 -0.00016 -2.00119 D17 1.12194 0.00000 0.00071 -0.00022 0.00049 1.12243 D18 2.18584 0.00000 0.00052 -0.00058 -0.00005 2.18579 D19 -0.97438 0.00001 0.00070 -0.00010 0.00060 -0.97378 D20 0.11851 -0.00001 0.00067 -0.00095 -0.00027 0.11824 D21 -3.04171 0.00000 0.00085 -0.00047 0.00038 -3.04133 D22 -3.12634 0.00002 0.00027 0.00017 0.00044 -3.12589 D23 0.01924 0.00000 0.00010 -0.00038 -0.00028 0.01896 D24 -0.00409 0.00004 0.00045 0.00067 0.00112 -0.00297 D25 3.14148 0.00001 0.00028 0.00012 0.00040 -3.14130 D26 3.12634 -0.00002 -0.00027 -0.00017 -0.00044 3.12589 D27 -0.01924 0.00000 -0.00010 0.00038 0.00028 -0.01896 D28 0.00409 -0.00004 -0.00045 -0.00067 -0.00112 0.00297 D29 -3.14148 -0.00001 -0.00028 -0.00012 -0.00040 3.14130 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.010799D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,7) 1.509 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,12) 1.509 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3477 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4093 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.351 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7104 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.972 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9636 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3477 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4093 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.351 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7104 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.972 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9636 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.8104 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5094 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6718 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8643 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.822 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3134 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.8104 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5094 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6718 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8643 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.822 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3134 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8281 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.9347 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8281 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.2372 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.9347 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.2372 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 114.6503 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -64.2825 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -125.2392 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 55.828 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -6.7902 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 174.277 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -114.6503 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 64.2825 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 125.2392 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -55.828 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.7902 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -174.277 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.126 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.1023 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2346 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0063 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.126 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.1023 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2346 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088877 0.523541 -0.013225 2 6 0 1.462994 0.483098 0.013175 3 1 0 -0.403447 1.562446 -0.027510 4 1 0 -0.476694 0.073783 0.894519 5 1 0 1.777564 -0.555806 0.027461 6 1 0 1.850810 0.932856 -0.894569 7 6 0 -0.636782 -0.197508 -1.220214 8 6 0 -1.359839 -1.296310 -1.174872 9 1 0 -0.385201 0.236173 -2.173314 10 1 0 -1.714488 -1.778430 -2.065894 11 1 0 -1.630755 -1.758314 -0.243193 12 6 0 2.010898 1.204148 1.220164 13 6 0 2.733955 2.302949 1.174822 14 1 0 1.759317 0.770467 2.173265 15 1 0 3.088604 2.785069 2.065844 16 1 0 3.004871 2.764953 0.243144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552622 0.000000 3 H 1.085579 2.156443 0.000000 4 H 1.084750 2.169491 1.752604 0.000000 5 H 2.156443 1.085579 3.040859 2.495967 0.000000 6 H 2.169491 1.084750 2.495967 3.058777 1.752604 7 C 1.508951 2.528543 2.138791 2.138065 2.741192 8 C 2.505320 3.542052 3.225463 2.634289 3.440530 9 H 2.199176 2.873592 2.522659 3.073491 3.185623 10 H 3.486421 4.419664 4.127383 3.704980 4.251043 11 H 2.763536 3.828960 3.546864 2.445981 3.624350 12 C 2.528543 1.508951 2.741192 2.751705 2.138791 13 C 3.542052 2.505320 3.440530 3.918676 3.225463 14 H 2.873592 2.199176 3.185623 2.668389 2.522659 15 H 4.419664 3.486421 4.251043 4.629733 4.127383 16 H 3.828960 2.763536 3.624350 4.448368 3.546864 6 7 8 9 10 6 H 0.000000 7 C 2.751705 0.000000 8 C 3.918676 1.316143 0.000000 9 H 2.668389 1.076928 2.072513 0.000000 10 H 4.629733 2.091874 1.073376 2.416023 0.000000 11 H 4.448368 2.092526 1.074648 3.042162 1.824734 12 C 2.138065 3.863974 4.832221 4.265438 5.794174 13 C 2.634289 4.832221 5.935898 5.021028 6.851901 14 H 3.073491 4.265438 5.021028 4.876185 6.044391 15 H 3.704980 5.794174 6.851901 6.044391 7.808104 16 H 2.445981 4.917238 6.128240 4.870994 6.945958 11 12 13 14 15 11 H 0.000000 12 C 4.917238 0.000000 13 C 6.128240 1.316143 0.000000 14 H 4.870994 1.076928 2.072513 0.000000 15 H 6.945958 2.091874 1.073376 2.416023 0.000000 16 H 6.495036 2.092526 1.074648 3.042162 1.824734 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 -0.775935 0.020221 -0.013200 2 6 0 0.775935 -0.020221 0.013200 3 1 0 -1.090505 1.059126 -0.027485 4 1 0 -1.163752 -0.429537 0.894544 5 1 0 1.090505 -1.059126 0.027485 6 1 0 1.163752 0.429537 -0.894544 7 6 0 -1.323840 -0.700828 -1.220189 8 6 0 -2.046897 -1.799630 -1.174847 9 1 0 -1.072259 -0.267147 -2.173290 10 1 0 -2.401546 -2.281750 -2.065869 11 1 0 -2.317813 -2.261634 -0.243169 12 6 0 1.323840 0.700828 1.220189 13 6 0 2.046897 1.799630 1.174847 14 1 0 1.072259 0.267147 2.173290 15 1 0 2.401546 2.281750 2.065869 16 1 0 2.317813 2.261634 0.243169 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9050966 1.3639229 1.3466983 ********************************************************************** 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 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09912 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56624 -0.56537 -0.52801 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34209 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43796 0.51319 0.53016 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85536 0.90357 0.92877 Alpha virt. eigenvalues -- 0.94066 0.98691 0.99996 1.01567 1.01845 Alpha virt. eigenvalues -- 1.09455 1.10515 1.11892 1.12370 1.12458 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27300 1.30309 1.33138 Alpha virt. eigenvalues -- 1.36148 1.36847 1.39496 1.39597 1.42239 Alpha virt. eigenvalues -- 1.43030 1.46179 1.62119 1.66278 1.72144 Alpha virt. eigenvalues -- 1.76267 1.81094 1.98569 2.16369 2.22790 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463009 0.234505 0.382665 0.391657 -0.049137 -0.043516 2 C 0.234505 5.463009 -0.049137 -0.043516 0.382665 0.391657 3 H 0.382665 -0.049137 0.500983 -0.022581 0.003369 -0.001047 4 H 0.391657 -0.043516 -0.022581 0.499282 -0.001047 0.002815 5 H -0.049137 0.382665 0.003369 -0.001047 0.500983 -0.022581 6 H -0.043516 0.391657 -0.001047 0.002815 -0.022581 0.499282 7 C 0.273871 -0.082192 -0.045502 -0.049629 0.000958 -0.000108 8 C -0.080080 0.000764 0.000950 0.001783 0.000918 0.000182 9 H -0.040142 -0.000135 -0.000554 0.002211 0.000209 0.001404 10 H 0.002627 -0.000070 -0.000059 0.000055 -0.000010 0.000000 11 H -0.001949 0.000056 0.000057 0.002263 0.000062 0.000003 12 C -0.082192 0.273871 0.000958 -0.000108 -0.045502 -0.049629 13 C 0.000764 -0.080080 0.000918 0.000182 0.000950 0.001783 14 H -0.000135 -0.040142 0.000209 0.001404 -0.000554 0.002211 15 H -0.000070 0.002627 -0.000010 0.000000 -0.000059 0.000055 16 H 0.000056 -0.001949 0.000062 0.000003 0.000057 0.002263 7 8 9 10 11 12 1 C 0.273871 -0.080080 -0.040142 0.002627 -0.001949 -0.082192 2 C -0.082192 0.000764 -0.000135 -0.000070 0.000056 0.273871 3 H -0.045502 0.000950 -0.000554 -0.000059 0.000057 0.000958 4 H -0.049629 0.001783 0.002211 0.000055 0.002263 -0.000108 5 H 0.000958 0.000918 0.000209 -0.000010 0.000062 -0.045502 6 H -0.000108 0.000182 0.001404 0.000000 0.000003 -0.049629 7 C 5.268828 0.544555 0.398241 -0.051146 -0.054806 0.004461 8 C 0.544555 5.195575 -0.040999 0.396016 0.399800 -0.000055 9 H 0.398241 -0.040999 0.459324 -0.002116 0.002310 -0.000033 10 H -0.051146 0.396016 -0.002116 0.466143 -0.021664 0.000001 11 H -0.054806 0.399800 0.002310 -0.021664 0.469528 -0.000001 12 C 0.004461 -0.000055 -0.000033 0.000001 -0.000001 5.268828 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544555 14 H -0.000033 0.000002 0.000000 0.000000 0.000000 0.398241 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054806 13 14 15 16 1 C 0.000764 -0.000135 -0.000070 0.000056 2 C -0.080080 -0.040142 0.002627 -0.001949 3 H 0.000918 0.000209 -0.000010 0.000062 4 H 0.000182 0.001404 0.000000 0.000003 5 H 0.000950 -0.000554 -0.000059 0.000057 6 H 0.001783 0.002211 0.000055 0.002263 7 C -0.000055 -0.000033 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544555 0.398241 -0.051146 -0.054806 13 C 5.195575 -0.040999 0.396016 0.399800 14 H -0.040999 0.459324 -0.002116 0.002310 15 H 0.396016 -0.002116 0.466143 -0.021664 16 H 0.399800 0.002310 -0.021664 0.469528 Mulliken atomic charges: 1 1 C -0.451933 2 C -0.451933 3 H 0.228720 4 H 0.215225 5 H 0.228720 6 H 0.215225 7 C -0.207444 8 C -0.419410 9 H 0.220278 10 H 0.210223 11 H 0.204341 12 C -0.207444 13 C -0.419410 14 H 0.220278 15 H 0.210223 16 H 0.204341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007988 2 C -0.007988 7 C 0.012835 8 C -0.004847 12 C 0.012835 13 C -0.004847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2325 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= -41.7329 YY= -38.6885 ZZ= -36.7650 XY= 2.0719 XZ= -0.4122 YZ= -0.8263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6708 YY= 0.3736 ZZ= 2.2971 XY= 2.0719 XZ= -0.4122 YZ= -0.8263 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= -633.1660 YYYY= -377.2283 ZZZZ= -281.3694 XXXY= -180.9767 XXXZ= -171.3005 YYYX= -173.4977 YYYZ= -118.2990 ZZZX= -144.3651 ZZZY= -110.0694 XXYY= -137.0689 XXZZ= -143.5330 YYZZ= -107.5629 XXYZ= -31.7889 YYXZ= -43.5273 ZZXY= -51.2433 N-N= 2.130979199400D+02 E-N=-9.643709967160D+02 KE= 2.312831464947D+02 Symmetry AG KE= 1.171604828771D+02 Symmetry AU KE= 1.141226636176D+02 1|1|UNPC-CHWS-145|FOpt|RHF|3-21G|C6H10|YC5410|05-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||anti2 optimisation||0,1|C,-0.0888774227,0.523 5409715,-0.0132247388|C,1.4629935227,0.4830984916,0.0131751092|H,-0.40 3447408,1.5624458172,-0.0275102248|H,-0.476693748,0.0737830199,0.89451 91701|H,1.777563508,-0.5558063542,0.0274605952|H,1.850809848,0.9328564 432,-0.8945687997|C,-0.6367818889,-0.1975084712,-1.2202138533|C,-1.359 8392195,-1.2963100171,-1.1748720786|H,-0.3852008405,0.2361728861,-2.17 33143589|H,-1.714488313,-1.7784298381,-2.0658939157|H,-1.6307546877,-1 .7583138213,-0.243193435|C,2.0108979889,1.2041479343,1.2201642238|C,2. 7339553195,2.3029494801,1.1748224491|H,1.7593169405,0.7704665769,2.173 2647293|H,3.088604413,2.7850693011,2.0658442862|H,3.0048707877,2.76495 32844,0.2431438054||Version=EM64W-G09RevC.01|State=1-AG|HF=-231.692535 2|RMSD=3.178e-009|RMSF=3.598e-005|Dipole=0.,0.,0.|Quadrupole=-1.985646 4,0.2777823,1.7078641,1.5403892,-0.3064695,-0.6143508|PG=CI [X(C6H10)] ||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 11:34:37 2013.