Entering Link 1 = C:\G09W\l1.exe PID= 784. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ts3210\ThirdYearCompLabMod3\15HexaGauche1Opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.43761 -0.64407 -0.13081 C -2.08627 -0.71664 -0.05882 C -1.3786 0.78375 0.15242 C -1.85511 1.42971 1.24432 C -3.39072 1.51217 1.16251 C -3.97909 0.08997 1.10999 H -0.32563 0.63228 0.03754 H -1.57169 -0.29435 0.77891 H -1.53389 -1.19622 -0.8397 H -3.84641 -1.63223 -0.1673 H -1.44631 2.41786 1.28081 H -3.76695 2.02219 2.02462 H -3.67264 2.0476 0.28005 H -3.69717 -0.44546 1.99245 H -5.04605 0.14726 1.05315 H -2.05535 0.42521 -0.59481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.2618 estimate D2E/DX2 ! ! R7 R(3,4) 1.3552 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,8) 1.2618 estimate D2E/DX2 ! ! R10 R(3,16) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.54 estimate D2E/DX2 ! ! R14 R(5,12) 1.07 estimate D2E/DX2 ! ! R15 R(5,13) 1.07 estimate D2E/DX2 ! ! R16 R(6,14) 1.07 estimate D2E/DX2 ! ! R17 R(6,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(1,2,16) 87.3297 estimate D2E/DX2 ! ! A7 A(8,2,9) 120.0 estimate D2E/DX2 ! ! A8 A(8,2,16) 87.9165 estimate D2E/DX2 ! ! A9 A(9,2,16) 94.7579 estimate D2E/DX2 ! ! A10 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,3,8) 87.3297 estimate D2E/DX2 ! ! A12 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A13 A(7,3,8) 94.7579 estimate D2E/DX2 ! ! A14 A(7,3,16) 120.0 estimate D2E/DX2 ! ! A15 A(8,3,16) 87.9165 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.4712 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.4712 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.4712 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.4712 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,5,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,6,14) 109.4712 estimate D2E/DX2 ! ! A27 A(1,6,15) 109.4712 estimate D2E/DX2 ! ! A28 A(5,6,14) 109.4712 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.4712 estimate D2E/DX2 ! ! A30 A(14,6,15) 109.4712 estimate D2E/DX2 ! ! A31 A(2,8,3) 91.2651 estimate D2E/DX2 ! ! A32 A(2,16,3) 91.2651 estimate D2E/DX2 ! ! D1 D(6,1,2,8) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -86.0461 estimate D2E/DX2 ! ! D4 D(10,1,2,8) -120.0 estimate D2E/DX2 ! ! D5 D(10,1,2,9) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,16) 153.9539 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 60.0 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -60.0 estimate D2E/DX2 ! ! D9 D(2,1,6,15) 180.0 estimate D2E/DX2 ! ! D10 D(10,1,6,5) -180.0 estimate D2E/DX2 ! ! D11 D(10,1,6,14) 60.0 estimate D2E/DX2 ! ! D12 D(10,1,6,15) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,8,3) -94.5995 estimate D2E/DX2 ! ! D14 D(9,2,8,3) 85.4005 estimate D2E/DX2 ! ! D15 D(16,2,8,3) -8.8913 estimate D2E/DX2 ! ! D16 D(1,2,16,3) 130.6718 estimate D2E/DX2 ! ! D17 D(8,2,16,3) 10.5015 estimate D2E/DX2 ! ! D18 D(9,2,16,3) -109.4345 estimate D2E/DX2 ! ! D19 D(7,3,4,5) -180.0 estimate D2E/DX2 ! ! D20 D(7,3,4,11) 60.0 estimate D2E/DX2 ! ! D21 D(8,3,4,5) -86.0461 estimate D2E/DX2 ! ! D22 D(8,3,4,11) 153.9539 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 0.0 estimate D2E/DX2 ! ! D24 D(16,3,4,11) -120.0 estimate D2E/DX2 ! ! D25 D(4,3,8,2) 130.6718 estimate D2E/DX2 ! ! D26 D(7,3,8,2) -109.4345 estimate D2E/DX2 ! ! D27 D(16,3,8,2) 10.5015 estimate D2E/DX2 ! ! D28 D(4,3,16,2) -94.5995 estimate D2E/DX2 ! ! D29 D(7,3,16,2) 85.4005 estimate D2E/DX2 ! ! D30 D(8,3,16,2) -8.8913 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D33 D(3,4,5,13) -60.0 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -60.0 estimate D2E/DX2 ! ! D36 D(11,4,5,13) 60.0 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -60.0 estimate D2E/DX2 ! ! D38 D(4,5,6,14) 60.0 estimate D2E/DX2 ! ! D39 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 180.0 estimate D2E/DX2 ! ! D41 D(12,5,6,14) -60.0 estimate D2E/DX2 ! ! D42 D(12,5,6,15) 60.0 estimate D2E/DX2 ! ! D43 D(13,5,6,1) 60.0 estimate D2E/DX2 ! ! D44 D(13,5,6,14) 180.0 estimate D2E/DX2 ! ! D45 D(13,5,6,15) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437609 -0.644074 -0.130808 2 6 0 -2.086270 -0.716638 -0.058817 3 6 0 -1.378603 0.783754 0.152420 4 6 0 -1.855110 1.429711 1.244321 5 6 0 -3.390723 1.512171 1.162512 6 6 0 -3.979095 0.089968 1.109988 7 1 0 -0.325627 0.632279 0.037542 8 1 0 -1.571694 -0.294348 0.778908 9 1 0 -1.533893 -1.196222 -0.839701 10 1 0 -3.846413 -1.632227 -0.167302 11 1 0 -1.446306 2.417865 1.280815 12 1 0 -3.766950 2.022187 2.024624 13 1 0 -3.672645 2.047602 0.280054 14 1 0 -3.697173 -0.445463 1.992447 15 1 0 -5.046047 0.147262 1.053148 16 1 0 -2.055352 0.425214 -0.594815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.521590 1.672301 0.000000 4 C 2.948875 2.521590 1.355200 0.000000 5 C 2.514809 2.856717 2.366327 1.540000 0.000000 6 C 1.540000 2.366327 2.856717 2.514809 1.540000 7 H 3.367766 2.220073 1.070000 2.105120 3.381506 8 H 2.105120 1.070000 1.261775 1.808124 2.592205 9 H 2.105120 1.070000 2.220073 3.367766 3.846046 10 H 1.070000 1.987002 3.468325 3.915793 3.444314 11 H 3.915793 3.468325 1.987002 1.070000 2.148263 12 H 3.444314 3.829697 3.277662 2.148263 1.070000 13 H 2.732978 3.205065 2.622257 2.148263 1.070000 14 H 2.148263 2.622257 3.205065 2.732978 2.148263 15 H 2.148263 3.277662 3.829697 3.444314 2.148263 16 H 1.808124 1.261775 1.070000 2.105120 2.460262 6 7 8 9 10 6 C 0.000000 7 H 3.846046 0.000000 8 H 2.460262 1.720739 0.000000 9 H 3.381506 2.360694 1.853294 0.000000 10 H 2.148263 4.191167 2.803494 2.447441 0.000000 11 H 3.444314 2.447441 2.761110 4.191167 4.925525 12 H 2.148263 4.209875 3.425973 4.852737 4.262112 13 H 2.148263 3.642043 3.185526 4.043575 3.710993 14 H 1.070000 4.043575 2.452177 3.642043 2.468846 15 H 1.070000 4.852737 3.513026 4.209875 2.468846 16 H 2.592205 1.853294 1.624441 1.720739 2.761110 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 2.468846 1.747303 0.000000 14 H 3.710993 2.468846 3.024610 0.000000 15 H 4.262112 2.468846 2.468846 1.747303 0.000000 16 H 2.803494 3.513026 2.452177 3.185526 3.425973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628702 -1.333679 -0.052483 2 6 0 0.628702 -0.551254 -1.158999 3 6 0 -0.628702 0.551254 -1.158999 4 6 0 -0.628702 1.333679 -0.052483 5 6 0 -0.628702 0.444560 1.204922 6 6 0 0.628702 -0.444560 1.204922 7 1 0 -0.628702 0.998976 -2.130825 8 1 0 0.628702 0.514233 -1.060825 9 1 0 0.628702 -0.998976 -2.130825 10 1 0 1.502354 -1.951444 -0.052483 11 1 0 -1.502354 1.951444 -0.052483 12 1 0 -0.628702 1.062324 2.078573 13 1 0 -1.502354 -0.173205 1.204922 14 1 0 1.502354 0.173205 1.204922 15 1 0 0.628702 -1.062324 2.078573 16 1 0 -0.628702 -0.514233 -1.060825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0952784 4.7130810 2.6815928 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 244.2702463168 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 (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.295656257 A.U. after 13 cycles Convg = 0.4223D-08 -V/T = 1.9950 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.24048 -11.23975 -11.14004 -11.13984 -11.12269 Alpha occ. eigenvalues -- -11.12267 -1.26191 -1.04001 -1.03999 -0.85258 Alpha occ. eigenvalues -- -0.84405 -0.74396 -0.73106 -0.68671 -0.60708 Alpha occ. eigenvalues -- -0.58061 -0.56411 -0.54824 -0.50894 -0.43815 Alpha occ. eigenvalues -- -0.42623 -0.37066 -0.22191 Alpha virt. eigenvalues -- 0.06567 0.24733 0.26609 0.30529 0.31994 Alpha virt. eigenvalues -- 0.32552 0.33500 0.35783 0.37669 0.38663 Alpha virt. eigenvalues -- 0.39092 0.41383 0.46133 0.47066 0.48952 Alpha virt. eigenvalues -- 0.52439 0.55361 0.85629 0.89456 0.93435 Alpha virt. eigenvalues -- 0.93502 0.98175 1.00550 1.04315 1.05894 Alpha virt. eigenvalues -- 1.07819 1.08258 1.11785 1.14292 1.21944 Alpha virt. eigenvalues -- 1.23301 1.28624 1.29911 1.32073 1.32383 Alpha virt. eigenvalues -- 1.35419 1.39087 1.39637 1.42779 1.42829 Alpha virt. eigenvalues -- 1.46294 1.48168 1.48302 1.64744 1.66827 Alpha virt. eigenvalues -- 1.88928 2.04048 2.21612 2.38093 2.52520 Alpha virt. eigenvalues -- 2.64669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.800047 0.315980 -0.142875 0.019293 -0.087345 0.296567 2 C 0.315980 6.195020 -0.233924 -0.142875 0.003287 -0.158444 3 C -0.142875 -0.233924 6.195020 0.315980 -0.158444 0.003287 4 C 0.019293 -0.142875 0.315980 5.800047 0.296567 -0.087345 5 C -0.087345 0.003287 -0.158444 0.296567 5.516197 0.220797 6 C 0.296567 -0.158444 0.003287 -0.087345 0.220797 5.516197 7 H 0.004542 -0.019922 0.366277 -0.040538 0.004688 -0.000326 8 H -0.019781 0.352571 -0.053051 -0.095417 0.003818 -0.006369 9 H -0.040538 0.366277 -0.019922 0.004542 -0.000326 0.004688 10 H 0.415780 -0.066992 0.003403 -0.000447 0.003261 -0.047776 11 H -0.000447 0.003403 -0.066992 0.415780 -0.047776 0.003261 12 H 0.004015 -0.000171 0.005448 -0.041028 0.393999 -0.035757 13 H -0.008526 0.000754 -0.006705 -0.055970 0.395053 -0.048219 14 H -0.055970 -0.006705 0.000754 -0.008526 -0.048219 0.395053 15 H -0.041028 0.005448 -0.000171 0.004015 -0.035757 0.393999 16 H -0.095417 -0.053051 0.352571 -0.019781 -0.006369 0.003818 7 8 9 10 11 12 1 C 0.004542 -0.019781 -0.040538 0.415780 -0.000447 0.004015 2 C -0.019922 0.352571 0.366277 -0.066992 0.003403 -0.000171 3 C 0.366277 -0.053051 -0.019922 0.003403 -0.066992 0.005448 4 C -0.040538 -0.095417 0.004542 -0.000447 0.415780 -0.041028 5 C 0.004688 0.003818 -0.000326 0.003261 -0.047776 0.393999 6 C -0.000326 -0.006369 0.004688 -0.047776 0.003261 -0.035757 7 H 0.421546 -0.001047 -0.002415 -0.000085 -0.005561 -0.000018 8 H -0.001047 0.437902 -0.017139 0.002104 0.002631 -0.000016 9 H -0.002415 -0.017139 0.421546 -0.005561 -0.000085 0.000005 10 H -0.000085 0.002104 -0.005561 0.482367 0.000006 -0.000055 11 H -0.005561 0.002631 -0.000085 0.000006 0.482367 -0.003465 12 H -0.000018 -0.000016 0.000005 -0.000055 -0.003465 0.495859 13 H -0.000279 0.000042 -0.000022 0.000046 0.002542 -0.027573 14 H -0.000022 0.004329 -0.000279 0.002542 0.000046 -0.001099 15 H 0.000005 -0.000194 -0.000018 -0.003465 -0.000055 -0.002843 16 H -0.017139 -0.056599 -0.001047 0.002631 0.002104 -0.000194 13 14 15 16 1 C -0.008526 -0.055970 -0.041028 -0.095417 2 C 0.000754 -0.006705 0.005448 -0.053051 3 C -0.006705 0.000754 -0.000171 0.352571 4 C -0.055970 -0.008526 0.004015 -0.019781 5 C 0.395053 -0.048219 -0.035757 -0.006369 6 C -0.048219 0.395053 0.393999 0.003818 7 H -0.000279 -0.000022 0.000005 -0.017139 8 H 0.000042 0.004329 -0.000194 -0.056599 9 H -0.000022 -0.000279 -0.000018 -0.001047 10 H 0.000046 0.002542 -0.003465 0.002631 11 H 0.002542 0.000046 -0.000055 0.002104 12 H -0.027573 -0.001099 -0.002843 -0.000194 13 H 0.525922 0.002961 -0.001099 0.004329 14 H 0.002961 0.525922 -0.027573 0.000042 15 H -0.001099 -0.027573 0.495859 -0.000016 16 H 0.004329 0.000042 -0.000016 0.437902 Mulliken atomic charges: 1 1 C -0.364298 2 C -0.560656 3 C -0.560656 4 C -0.364298 5 C -0.453431 6 C -0.453431 7 H 0.290294 8 H 0.446215 9 H 0.290294 10 H 0.212241 11 H 0.212241 12 H 0.212893 13 H 0.216742 14 H 0.216742 15 H 0.212893 16 H 0.446215 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.152057 2 C 0.175853 3 C 0.175853 4 C -0.152057 5 C -0.023796 6 C -0.023796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 524.2707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8393 Tot= 2.8393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7106 YY= -45.9161 ZZ= -33.9948 XY= -0.6457 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1632 YY= -6.0423 ZZ= 5.8791 XY= -0.6457 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.7892 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2943 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6289 XYZ= 0.3113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.6840 YYYY= -282.1427 ZZZZ= -286.5999 XXXY= 60.6722 XXXZ= 0.0000 YYYX= 57.2370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.4125 XXZZ= -82.7085 YYZZ= -84.7605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.4222 N-N= 2.442702463168D+02 E-N=-1.026640746595D+03 KE= 2.324522719427D+02 Symmetry A KE= 1.171053825540D+02 Symmetry B KE= 1.153468893887D+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 -0.043219411 -0.051855934 0.066920015 2 6 -0.017798153 -0.093600763 -0.045304850 3 6 0.078206488 0.069854415 0.011597942 4 6 -0.038882318 0.084129894 -0.021108534 5 6 0.007014036 -0.004956730 0.021540203 6 6 -0.011184364 0.006596074 -0.019213225 7 1 0.003975333 0.013419243 -0.015794206 8 1 0.016684131 -0.086516706 0.039693662 9 1 0.006275476 -0.017448807 0.010074415 10 1 -0.015989862 -0.004360050 -0.028806414 11 1 0.018442450 0.003395945 0.027437908 12 1 -0.004542402 0.006441889 0.006372790 13 1 -0.008697901 0.006591987 -0.005412900 14 1 -0.002583956 -0.002157120 0.011708000 15 1 -0.009961741 -0.000740351 0.001720295 16 1 0.022262194 0.071207015 -0.061425102 ------------------------------------------------------------------- Cartesian Forces: Max 0.093600763 RMS 0.036425418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105211528 RMS 0.023139390 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00604 0.01264 0.01798 0.02465 0.03580 Eigenvalues --- 0.03687 0.04132 0.04437 0.04841 0.05330 Eigenvalues --- 0.05447 0.06196 0.06624 0.07561 0.08442 Eigenvalues --- 0.08704 0.08721 0.09435 0.10863 0.11617 Eigenvalues --- 0.11989 0.12361 0.14757 0.15927 0.16449 Eigenvalues --- 0.19887 0.20032 0.26884 0.27714 0.27994 Eigenvalues --- 0.30471 0.35982 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.51456 0.51750 RFO step: Lambda=-1.46505487D-01 EMin= 6.04488978D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.04696788 RMS(Int)= 0.00137070 Iteration 2 RMS(Cart)= 0.00114328 RMS(Int)= 0.00072710 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00072709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072709 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.06160 0.00000 0.05039 0.04999 2.61095 R2 2.91018 0.02201 0.00000 0.02390 0.02434 2.93451 R3 2.02201 0.01112 0.00000 0.01150 0.01150 2.03351 R4 2.02201 0.04473 0.00000 0.04909 0.04858 2.07059 R5 2.02201 0.00371 0.00000 0.00384 0.00384 2.02584 R6 2.38441 0.10521 0.00000 0.16280 0.16287 2.54728 R7 2.56096 0.06160 0.00000 0.05039 0.04999 2.61095 R8 2.02201 0.00371 0.00000 0.00384 0.00384 2.02584 R9 2.38441 0.10521 0.00000 0.16280 0.16287 2.54728 R10 2.02201 0.04473 0.00000 0.04909 0.04858 2.07059 R11 2.91018 0.02201 0.00000 0.02390 0.02434 2.93451 R12 2.02201 0.01112 0.00000 0.01150 0.01150 2.03351 R13 2.91018 0.04270 0.00000 0.04537 0.04581 2.95599 R14 2.02201 0.00980 0.00000 0.01014 0.01014 2.03215 R15 2.02201 0.01005 0.00000 0.01040 0.01040 2.03241 R16 2.02201 0.01005 0.00000 0.01040 0.01040 2.03241 R17 2.02201 0.00980 0.00000 0.01014 0.01014 2.03215 A1 1.91063 0.01137 0.00000 0.02710 0.02650 1.93713 A2 1.91063 0.00388 0.00000 0.01754 0.01648 1.92711 A3 1.91063 0.01426 0.00000 0.03268 0.03166 1.94230 A4 2.09440 -0.01405 0.00000 -0.01846 -0.01837 2.07602 A5 2.09440 0.01744 0.00000 0.02766 0.02716 2.12155 A6 1.52419 0.02101 0.00000 0.05943 0.05734 1.58153 A7 2.09440 -0.00340 0.00000 -0.00920 -0.00971 2.08469 A8 1.53443 -0.02167 0.00000 -0.03783 -0.03736 1.49707 A9 1.65384 0.01008 0.00000 0.01761 0.01756 1.67140 A10 2.09440 0.01744 0.00000 0.02766 0.02716 2.12155 A11 1.52419 0.02101 0.00000 0.05943 0.05734 1.58153 A12 2.09440 -0.01405 0.00000 -0.01846 -0.01837 2.07602 A13 1.65384 0.01008 0.00000 0.01761 0.01756 1.67140 A14 2.09440 -0.00340 0.00000 -0.00920 -0.00971 2.08469 A15 1.53443 -0.02167 0.00000 -0.03783 -0.03736 1.49707 A16 1.91063 0.01137 0.00000 0.02710 0.02650 1.93713 A17 1.91063 0.00388 0.00000 0.01754 0.01648 1.92711 A18 1.91063 0.01426 0.00000 0.03268 0.03166 1.94230 A19 1.91063 0.01671 0.00000 0.02483 0.02435 1.93498 A20 1.91063 -0.00444 0.00000 -0.00308 -0.00339 1.90724 A21 1.91063 -0.00218 0.00000 -0.00219 -0.00160 1.90903 A22 1.91063 -0.00548 0.00000 -0.00997 -0.00949 1.90115 A23 1.91063 -0.00456 0.00000 -0.00457 -0.00493 1.90571 A24 1.91063 -0.00004 0.00000 -0.00502 -0.00515 1.90549 A25 1.91063 0.01671 0.00000 0.02483 0.02435 1.93498 A26 1.91063 -0.00218 0.00000 -0.00219 -0.00160 1.90903 A27 1.91063 -0.00444 0.00000 -0.00308 -0.00339 1.90724 A28 1.91063 -0.00456 0.00000 -0.00457 -0.00493 1.90571 A29 1.91063 -0.00548 0.00000 -0.00997 -0.00949 1.90115 A30 1.91063 -0.00004 0.00000 -0.00502 -0.00515 1.90549 A31 1.59288 0.02390 0.00000 0.04452 0.04323 1.63611 A32 1.59288 0.02390 0.00000 0.04452 0.04323 1.63611 D1 0.00000 0.01896 0.00000 0.05727 0.05708 0.05708 D2 3.14159 0.00700 0.00000 0.01055 0.01062 -3.13098 D3 -1.50179 0.03061 0.00000 0.06490 0.06639 -1.43540 D4 -2.09440 -0.00785 0.00000 -0.01008 -0.01089 -2.10529 D5 1.04720 -0.01981 0.00000 -0.05681 -0.05736 0.98984 D6 2.68700 0.00380 0.00000 -0.00246 -0.00158 2.68542 D7 1.04720 -0.00790 0.00000 -0.01861 -0.01975 1.02745 D8 -1.04720 -0.01120 0.00000 -0.02688 -0.02781 -1.07501 D9 3.14159 -0.00710 0.00000 -0.01751 -0.01850 3.12309 D10 3.14159 0.01255 0.00000 0.03947 0.03954 -3.10205 D11 1.04720 0.00924 0.00000 0.03120 0.03147 1.07867 D12 -1.04720 0.01335 0.00000 0.04058 0.04079 -1.00641 D13 -1.65107 0.00085 0.00000 -0.00883 -0.00803 -1.65910 D14 1.49052 0.01281 0.00000 0.03790 0.03743 1.52795 D15 -0.15518 0.01369 0.00000 0.03942 0.03832 -0.11686 D16 2.28065 -0.02606 0.00000 -0.05836 -0.06007 2.22059 D17 0.18329 -0.01214 0.00000 -0.03856 -0.03935 0.14393 D18 -1.90999 -0.00716 0.00000 -0.02659 -0.02662 -1.93661 D19 3.14159 0.00700 0.00000 0.01055 0.01062 -3.13098 D20 1.04720 -0.01981 0.00000 -0.05681 -0.05736 0.98984 D21 -1.50179 0.03061 0.00000 0.06490 0.06639 -1.43540 D22 2.68700 0.00380 0.00000 -0.00246 -0.00158 2.68542 D23 0.00000 0.01896 0.00000 0.05727 0.05708 0.05708 D24 -2.09440 -0.00785 0.00000 -0.01008 -0.01089 -2.10529 D25 2.28065 -0.02606 0.00000 -0.05836 -0.06007 2.22059 D26 -1.90999 -0.00716 0.00000 -0.02659 -0.02662 -1.93661 D27 0.18329 -0.01214 0.00000 -0.03856 -0.03935 0.14393 D28 -1.65107 0.00085 0.00000 -0.00883 -0.00803 -1.65910 D29 1.49052 0.01281 0.00000 0.03790 0.03743 1.52795 D30 -0.15518 0.01369 0.00000 0.03942 0.03832 -0.11686 D31 1.04720 -0.00790 0.00000 -0.01861 -0.01975 1.02745 D32 3.14159 -0.00710 0.00000 -0.01751 -0.01850 3.12309 D33 -1.04720 -0.01120 0.00000 -0.02688 -0.02781 -1.07501 D34 3.14159 0.01255 0.00000 0.03947 0.03954 -3.10205 D35 -1.04720 0.01335 0.00000 0.04058 0.04079 -1.00641 D36 1.04720 0.00924 0.00000 0.03120 0.03147 1.07867 D37 -1.04720 -0.00128 0.00000 0.00359 0.00271 -1.04448 D38 1.04720 0.00349 0.00000 0.01332 0.01275 1.05995 D39 3.14159 -0.00271 0.00000 -0.00173 -0.00217 3.13943 D40 3.14159 -0.00271 0.00000 -0.00173 -0.00217 3.13943 D41 -1.04720 0.00205 0.00000 0.00799 0.00787 -1.03932 D42 1.04720 -0.00414 0.00000 -0.00705 -0.00705 1.04015 D43 1.04720 0.00349 0.00000 0.01332 0.01275 1.05995 D44 3.14159 0.00825 0.00000 0.02304 0.02279 -3.11880 D45 -1.04720 0.00205 0.00000 0.00799 0.00787 -1.03932 Item Value Threshold Converged? Maximum Force 0.105212 0.000450 NO RMS Force 0.023139 0.000300 NO Maximum Displacement 0.136047 0.001800 NO RMS Displacement 0.046942 0.001200 NO Predicted change in Energy=-6.793138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.469253 -0.691231 -0.117580 2 6 0 -2.090305 -0.775502 -0.098464 3 6 0 -1.318320 0.820507 0.160681 4 6 0 -1.851419 1.487856 1.246690 5 6 0 -3.401721 1.529647 1.167660 6 6 0 -3.996394 0.083616 1.120631 7 1 0 -0.260793 0.684113 0.049859 8 1 0 -1.545777 -0.365556 0.759446 9 1 0 -1.547447 -1.268215 -0.880632 10 1 0 -3.904542 -1.673483 -0.178127 11 1 0 -1.437120 2.478359 1.318949 12 1 0 -3.787765 2.037589 2.033326 13 1 0 -3.699696 2.063368 0.282752 14 1 0 -3.717540 -0.442589 2.016208 15 1 0 -5.068516 0.148875 1.068599 16 1 0 -1.992902 0.461684 -0.624661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381653 0.000000 3 C 2.643727 1.791748 0.000000 4 C 3.037604 2.643727 1.381653 0.000000 5 C 2.566846 2.938808 2.420217 1.552878 0.000000 6 C 1.552878 2.420217 2.938808 2.566846 1.564242 7 H 3.494828 2.345121 1.072030 2.146741 3.439453 8 H 2.138925 1.095708 1.347962 1.940608 2.683833 9 H 2.146741 1.072030 2.345121 3.494828 3.932158 10 H 1.076086 2.025876 3.608784 4.029824 3.510557 11 H 4.029824 3.608784 2.025876 1.076086 2.186916 12 H 3.489169 3.916552 3.329602 2.161120 1.075366 13 H 2.793060 3.285521 2.688970 2.162526 1.075504 14 H 2.162526 2.688970 3.285521 2.793060 2.170136 15 H 2.161120 3.329602 3.916552 3.489169 2.166691 16 H 1.940608 1.347962 1.095708 2.138925 2.517485 6 7 8 9 10 6 C 0.000000 7 H 3.932158 0.000000 8 H 2.517485 1.804578 0.000000 9 H 3.439453 2.516521 1.872072 0.000000 10 H 2.186916 4.345935 2.855432 2.492720 0.000000 11 H 3.510557 2.492720 2.900466 4.345935 5.056402 12 H 2.166691 4.266798 3.524824 4.943532 4.321598 13 H 2.170136 3.712498 3.281201 4.133411 3.770733 14 H 1.075504 4.133411 2.510366 3.712498 2.522929 15 H 1.075366 4.943532 3.573500 4.266798 2.496026 16 H 2.683833 1.872072 1.673320 1.804578 2.900466 11 12 13 14 15 11 H 0.000000 12 H 2.496026 0.000000 13 H 2.522929 1.752977 0.000000 14 H 3.770733 2.481231 3.047131 0.000000 15 H 4.321598 2.477552 2.481231 1.752977 0.000000 16 H 2.855432 3.573500 2.510366 3.281201 3.524824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252991 -1.497583 -0.035562 2 6 0 0.177609 -0.878092 -1.193050 3 6 0 -0.177609 0.878092 -1.193050 4 6 0 0.252991 1.497583 -0.035562 5 6 0 -0.252991 0.740074 1.222052 6 6 0 0.252991 -0.740074 1.222052 7 1 0 0.083572 1.255482 -2.161869 8 1 0 0.836637 -0.006277 -1.114320 9 1 0 -0.083572 -1.255482 -2.161869 10 1 0 0.058492 -2.527524 -0.022855 11 1 0 -0.058492 2.527524 -0.022855 12 1 0 0.112504 1.233656 2.104776 13 1 0 -1.328416 0.746031 1.233627 14 1 0 1.328416 -0.746031 1.233627 15 1 0 -0.112504 -1.233656 2.104776 16 1 0 -0.836637 0.006277 -1.114320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9166873 4.4113516 2.5309003 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 238.5184121528 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) 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) = -231.360908812 A.U. after 14 cycles Convg = 0.3810D-08 -V/T = 1.9981 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 0.003012207 -0.036090059 0.063634895 2 6 -0.040596304 -0.074920772 -0.004359377 3 6 0.028708917 0.079593671 0.010992354 4 6 -0.027991427 0.045909320 -0.049696881 5 6 0.010527186 -0.010004444 0.013787405 6 6 -0.001294799 0.006375218 -0.018938932 7 1 0.001317804 0.008906805 -0.011857904 8 1 0.004642259 -0.078597225 0.014846578 9 1 0.004730595 -0.011284414 0.008482992 10 1 -0.013716307 0.002947446 -0.029428134 11 1 0.015824949 -0.003776347 0.028251545 12 1 -0.002864726 0.003795646 0.003452084 13 1 -0.006815665 0.003750719 -0.002856946 14 1 -0.002320100 -0.000159475 0.007954560 15 1 -0.005707636 -0.000425875 0.001331160 16 1 0.032543048 0.063979785 -0.035595398 ------------------------------------------------------------------- Cartesian Forces: Max 0.079593671 RMS 0.029474128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.088659047 RMS 0.015701650 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.53D-02 DEPred=-6.79D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1255D+00 Trust test= 9.61D-01 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08336342 RMS(Int)= 0.01662194 Iteration 2 RMS(Cart)= 0.01435759 RMS(Int)= 0.00417671 Iteration 3 RMS(Cart)= 0.00009166 RMS(Int)= 0.00417564 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00417564 ClnCor: largest displacement from symmetrization is 3.60D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 0.01275 0.09998 0.00000 0.09796 2.70891 R2 2.93451 0.00417 0.04867 0.00000 0.05119 2.98571 R3 2.03351 0.00451 0.02300 0.00000 0.02300 2.05651 R4 2.07059 0.01221 0.09716 0.00000 0.09482 2.16541 R5 2.02584 0.00139 0.00767 0.00000 0.00767 2.03351 R6 2.54728 0.08866 0.32574 0.00000 0.32548 2.87276 R7 2.61095 0.01275 0.09998 0.00000 0.09796 2.70891 R8 2.02584 0.00139 0.00767 0.00000 0.00767 2.03351 R9 2.54728 0.08866 0.32574 0.00000 0.32548 2.87276 R10 2.07059 0.01221 0.09716 0.00000 0.09482 2.16541 R11 2.93451 0.00417 0.04867 0.00000 0.05119 2.98571 R12 2.03351 0.00451 0.02300 0.00000 0.02300 2.05651 R13 2.95599 0.02024 0.09162 0.00000 0.09409 3.05007 R14 2.03215 0.00560 0.02028 0.00000 0.02028 2.05243 R15 2.03241 0.00610 0.02080 0.00000 0.02080 2.05321 R16 2.03241 0.00610 0.02080 0.00000 0.02080 2.05321 R17 2.03215 0.00560 0.02028 0.00000 0.02028 2.05243 A1 1.93713 0.00493 0.05300 0.00000 0.04815 1.98529 A2 1.92711 0.00287 0.03296 0.00000 0.02699 1.95410 A3 1.94230 0.01252 0.06332 0.00000 0.05726 1.99955 A4 2.07602 -0.00489 -0.03675 0.00000 -0.03567 2.04035 A5 2.12155 0.00977 0.05431 0.00000 0.05071 2.17226 A6 1.58153 0.01108 0.11469 0.00000 0.10162 1.68316 A7 2.08469 -0.00507 -0.01941 0.00000 -0.02201 2.06268 A8 1.49707 -0.01414 -0.07472 0.00000 -0.07153 1.42554 A9 1.67140 0.00601 0.03512 0.00000 0.03420 1.70559 A10 2.12155 0.00977 0.05431 0.00000 0.05071 2.17226 A11 1.58153 0.01108 0.11469 0.00000 0.10162 1.68316 A12 2.07602 -0.00489 -0.03675 0.00000 -0.03567 2.04035 A13 1.67140 0.00601 0.03512 0.00000 0.03420 1.70559 A14 2.08469 -0.00507 -0.01941 0.00000 -0.02201 2.06268 A15 1.49707 -0.01414 -0.07472 0.00000 -0.07153 1.42554 A16 1.93713 0.00493 0.05300 0.00000 0.04815 1.98529 A17 1.92711 0.00287 0.03296 0.00000 0.02699 1.95410 A18 1.94230 0.01252 0.06332 0.00000 0.05726 1.99955 A19 1.93498 0.01053 0.04870 0.00000 0.04585 1.98083 A20 1.90724 -0.00036 -0.00678 0.00000 -0.00846 1.89878 A21 1.90903 -0.00292 -0.00320 0.00000 0.00014 1.90918 A22 1.90115 -0.00611 -0.01897 0.00000 -0.01610 1.88504 A23 1.90571 -0.00103 -0.00985 0.00000 -0.01192 1.89379 A24 1.90549 -0.00024 -0.01029 0.00000 -0.01105 1.89444 A25 1.93498 0.01053 0.04870 0.00000 0.04585 1.98083 A26 1.90903 -0.00292 -0.00320 0.00000 0.00014 1.90918 A27 1.90724 -0.00036 -0.00678 0.00000 -0.00846 1.89878 A28 1.90571 -0.00103 -0.00985 0.00000 -0.01192 1.89379 A29 1.90115 -0.00611 -0.01897 0.00000 -0.01610 1.88504 A30 1.90549 -0.00024 -0.01029 0.00000 -0.01105 1.89444 A31 1.63611 0.01542 0.08646 0.00000 0.07854 1.71464 A32 1.63611 0.01542 0.08646 0.00000 0.07854 1.71464 D1 0.05708 0.01118 0.11416 0.00000 0.11244 0.16952 D2 -3.13098 0.00624 0.02123 0.00000 0.02131 -3.10966 D3 -1.43540 0.02105 0.13278 0.00000 0.14041 -1.29499 D4 -2.10529 -0.01041 -0.02179 0.00000 -0.02638 -2.13167 D5 0.98984 -0.01535 -0.11472 0.00000 -0.11751 0.87233 D6 2.68542 -0.00054 -0.00317 0.00000 0.00159 2.68701 D7 1.02745 -0.00284 -0.03950 0.00000 -0.04596 0.98149 D8 -1.07501 -0.00633 -0.05563 0.00000 -0.06099 -1.13601 D9 3.12309 -0.00407 -0.03700 0.00000 -0.04267 3.08043 D10 -3.10205 0.01338 0.07908 0.00000 0.07923 -3.02282 D11 1.07867 0.00990 0.06295 0.00000 0.06420 1.14287 D12 -1.00641 0.01216 0.08157 0.00000 0.08253 -0.92389 D13 -1.65910 0.00521 -0.01606 0.00000 -0.01086 -1.66996 D14 1.52795 0.00963 0.07487 0.00000 0.07233 1.60028 D15 -0.11686 0.01049 0.07664 0.00000 0.07057 -0.04630 D16 2.22059 -0.01413 -0.12013 0.00000 -0.12863 2.09196 D17 0.14393 -0.00876 -0.07871 0.00000 -0.08250 0.06143 D18 -1.93661 -0.00245 -0.05324 0.00000 -0.05282 -1.98943 D19 -3.13098 0.00624 0.02123 0.00000 0.02131 -3.10966 D20 0.98984 -0.01535 -0.11472 0.00000 -0.11751 0.87233 D21 -1.43540 0.02105 0.13278 0.00000 0.14041 -1.29499 D22 2.68542 -0.00054 -0.00317 0.00000 0.00159 2.68701 D23 0.05708 0.01118 0.11416 0.00000 0.11244 0.16952 D24 -2.10529 -0.01041 -0.02179 0.00000 -0.02638 -2.13167 D25 2.22059 -0.01413 -0.12013 0.00000 -0.12863 2.09196 D26 -1.93661 -0.00245 -0.05324 0.00000 -0.05282 -1.98943 D27 0.14393 -0.00876 -0.07871 0.00000 -0.08250 0.06143 D28 -1.65910 0.00521 -0.01606 0.00000 -0.01086 -1.66996 D29 1.52795 0.00963 0.07487 0.00000 0.07233 1.60028 D30 -0.11686 0.01049 0.07664 0.00000 0.07057 -0.04630 D31 1.02745 -0.00284 -0.03950 0.00000 -0.04596 0.98149 D32 3.12309 -0.00407 -0.03700 0.00000 -0.04267 3.08043 D33 -1.07501 -0.00633 -0.05563 0.00000 -0.06099 -1.13601 D34 -3.10205 0.01338 0.07908 0.00000 0.07923 -3.02282 D35 -1.00641 0.01216 0.08157 0.00000 0.08253 -0.92389 D36 1.07867 0.00990 0.06295 0.00000 0.06420 1.14287 D37 -1.04448 0.00244 0.00543 0.00000 0.00068 -1.04380 D38 1.05995 0.00478 0.02551 0.00000 0.02234 1.08229 D39 3.13943 0.00028 -0.00433 0.00000 -0.00674 3.13269 D40 3.13943 0.00028 -0.00433 0.00000 -0.00674 3.13269 D41 -1.03932 0.00261 0.01575 0.00000 0.01492 -1.02441 D42 1.04015 -0.00188 -0.01409 0.00000 -0.01417 1.02599 D43 1.05995 0.00478 0.02551 0.00000 0.02234 1.08229 D44 -3.11880 0.00711 0.04559 0.00000 0.04400 -3.07480 D45 -1.03932 0.00261 0.01575 0.00000 0.01492 -1.02441 Item Value Threshold Converged? Maximum Force 0.088659 0.000450 NO RMS Force 0.015702 0.000300 NO Maximum Displacement 0.262562 0.001800 NO RMS Displacement 0.092443 0.001200 NO Predicted change in Energy=-5.552201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.531422 -0.784718 -0.090533 2 6 0 -2.104668 -0.887750 -0.183591 3 6 0 -1.198543 0.891318 0.186989 4 6 0 -1.844522 1.603071 1.250483 5 6 0 -3.422243 1.564711 1.175494 6 6 0 -4.028641 0.069295 1.142241 7 1 0 -0.132692 0.782650 0.086381 8 1 0 -1.497781 -0.504497 0.709636 9 1 0 -1.581423 -1.403752 -0.969674 10 1 0 -4.017110 -1.752904 -0.195560 11 1 0 -1.422268 2.596193 1.390906 12 1 0 -3.826358 2.071545 2.046940 13 1 0 -3.753902 2.091226 0.284824 14 1 0 -3.753810 -0.434882 2.064620 15 1 0 -5.111155 0.146850 1.100310 16 1 0 -1.862974 0.530685 -0.674130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433493 0.000000 3 C 2.885903 2.030634 0.000000 4 C 3.216441 2.885903 1.433493 0.000000 5 C 2.671060 3.098012 2.524963 1.579967 0.000000 6 C 1.579967 2.524963 3.098012 2.671060 1.614030 7 H 3.746906 2.598424 1.076090 2.226789 3.552313 8 H 2.203290 1.145883 1.520198 2.203313 2.863948 9 H 2.226789 1.076090 2.598424 3.746906 4.099040 10 H 1.088259 2.099064 3.883628 4.251323 3.638712 11 H 4.251323 3.883628 2.099064 1.088259 2.260587 12 H 3.579667 4.086186 3.428960 2.186660 1.086098 13 H 2.908857 3.437105 2.824749 2.194658 1.086512 14 H 2.194658 2.824749 3.437105 2.908857 2.213335 15 H 2.186660 3.428960 4.086186 3.579667 2.206446 16 H 2.203313 1.520198 1.145883 2.203290 2.630900 6 7 8 9 10 6 C 0.000000 7 H 4.099040 0.000000 8 H 2.630900 1.977034 0.000000 9 H 3.552313 2.827441 1.906761 0.000000 10 H 2.260587 4.647281 2.953797 2.579482 0.000000 11 H 3.638712 2.579482 3.175549 4.647281 5.307045 12 H 2.206446 4.375866 3.721108 5.120291 4.437523 13 H 2.213335 3.855504 3.465303 4.302127 3.882961 14 H 1.086512 4.302127 2.632582 3.855504 2.629624 15 H 1.086098 5.120291 3.692336 4.375866 2.546622 16 H 2.863948 1.906761 1.766289 1.977034 3.175549 11 12 13 14 15 11 H 0.000000 12 H 2.546622 0.000000 13 H 2.629624 1.763715 0.000000 14 H 3.882961 2.507539 3.090129 0.000000 15 H 4.437523 2.500252 2.507539 1.763715 0.000000 16 H 2.953797 3.692336 2.632582 3.465303 3.721108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174806 -1.598692 -0.002447 2 6 0 0.174806 -1.000155 -1.257210 3 6 0 -0.174806 1.000155 -1.257210 4 6 0 0.174806 1.598692 -0.002447 5 6 0 -0.281968 0.756153 1.253650 6 6 0 0.281968 -0.756153 1.253650 7 1 0 0.076659 1.411641 -2.219194 8 1 0 0.877910 -0.096010 -1.222374 9 1 0 -0.076659 -1.411641 -2.219194 10 1 0 0.097055 -2.651747 0.035953 11 1 0 -0.097055 2.651747 0.035953 12 1 0 0.075725 1.247831 2.153605 13 1 0 -1.367317 0.719492 1.288052 14 1 0 1.367317 -0.719492 1.288052 15 1 0 -0.075725 -1.247831 2.153605 16 1 0 -0.877910 0.096010 -1.222374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6020388 3.8815774 2.2667082 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.2238329206 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) 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) = -231.429729130 A.U. after 14 cycles Convg = 0.2236D-08 -V/T = 2.0031 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 0.071842289 -0.019431645 0.051446990 2 6 -0.076671072 -0.054855950 0.055102007 3 6 -0.040465230 0.100901902 0.010258219 4 6 -0.002567210 -0.007800194 -0.090101402 5 6 0.013923505 -0.016805591 0.002217572 6 6 0.012398528 0.006458474 -0.016904855 7 1 -0.001905737 0.005852293 -0.004608799 8 1 -0.018420244 -0.062083626 -0.024595845 9 1 -0.000324498 -0.004975594 0.005853235 10 1 -0.010829405 0.016593198 -0.029095497 11 1 0.009304971 -0.015993948 0.029946107 12 1 0.000284883 -0.001420341 -0.002099665 13 1 -0.002345674 -0.001076159 0.002261945 14 1 -0.001999547 0.002784254 0.000162621 15 1 0.002464055 0.000339741 0.000565801 16 1 0.045310386 0.051513187 0.009591566 ------------------------------------------------------------------- Cartesian Forces: Max 0.100901902 RMS 0.033357887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065765616 RMS 0.015834544 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.565 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.96781. Iteration 1 RMS(Cart)= 0.07879055 RMS(Int)= 0.01563400 Iteration 2 RMS(Cart)= 0.01349389 RMS(Int)= 0.00485153 Iteration 3 RMS(Cart)= 0.00006230 RMS(Int)= 0.00485118 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00485118 ClnCor: largest displacement from symmetrization is 1.19D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 -0.06342 0.09481 0.00000 0.09286 2.80177 R2 2.98571 -0.02309 0.04954 0.00000 0.05241 3.03811 R3 2.05651 -0.00712 0.02226 0.00000 0.02226 2.07877 R4 2.16541 -0.03181 0.09176 0.00000 0.08957 2.25497 R5 2.03351 -0.00205 0.00742 0.00000 0.00742 2.04094 R6 2.87276 0.06577 0.31500 0.00000 0.31419 3.18695 R7 2.70891 -0.06342 0.09481 0.00000 0.09286 2.80177 R8 2.03351 -0.00205 0.00742 0.00000 0.00742 2.04094 R9 2.87276 0.06577 0.31500 0.00000 0.31419 3.18695 R10 2.16541 -0.03181 0.09176 0.00000 0.08957 2.25497 R11 2.98571 -0.02309 0.04954 0.00000 0.05241 3.03811 R12 2.05651 -0.00712 0.02226 0.00000 0.02226 2.07877 R13 3.05007 -0.01367 0.09106 0.00000 0.09380 3.14387 R14 2.05243 -0.00245 0.01963 0.00000 0.01963 2.07206 R15 2.05321 -0.00166 0.02013 0.00000 0.02013 2.07334 R16 2.05321 -0.00166 0.02013 0.00000 0.02013 2.07334 R17 2.05243 -0.00245 0.01963 0.00000 0.01963 2.07206 A1 1.98529 -0.00323 0.04660 0.00000 0.03913 2.02441 A2 1.95410 0.00362 0.02612 0.00000 0.01911 1.97321 A3 1.99955 0.00935 0.05541 0.00000 0.04817 2.04772 A4 2.04035 0.00661 -0.03452 0.00000 -0.03275 2.00761 A5 2.17226 -0.00143 0.04907 0.00000 0.04416 2.21642 A6 1.68316 0.00034 0.09835 0.00000 0.08209 1.76524 A7 2.06268 -0.00448 -0.02130 0.00000 -0.02381 2.03887 A8 1.42554 -0.00935 -0.06923 0.00000 -0.06525 1.36029 A9 1.70559 0.00352 0.03310 0.00000 0.03101 1.73660 A10 2.17226 -0.00143 0.04907 0.00000 0.04416 2.21642 A11 1.68316 0.00034 0.09835 0.00000 0.08209 1.76524 A12 2.04035 0.00661 -0.03452 0.00000 -0.03275 2.00761 A13 1.70559 0.00352 0.03310 0.00000 0.03101 1.73660 A14 2.06268 -0.00448 -0.02130 0.00000 -0.02381 2.03887 A15 1.42554 -0.00935 -0.06923 0.00000 -0.06525 1.36029 A16 1.98529 -0.00323 0.04660 0.00000 0.03913 2.02441 A17 1.95410 0.00362 0.02612 0.00000 0.01911 1.97321 A18 1.99955 0.00935 0.05541 0.00000 0.04817 2.04772 A19 1.98083 0.00492 0.04438 0.00000 0.04095 2.02179 A20 1.89878 0.00412 -0.00819 0.00000 -0.00996 1.88882 A21 1.90918 -0.00486 0.00014 0.00000 0.00388 1.91306 A22 1.88504 -0.00828 -0.01559 0.00000 -0.01222 1.87282 A23 1.89379 0.00374 -0.01153 0.00000 -0.01392 1.87987 A24 1.89444 0.00018 -0.01069 0.00000 -0.01155 1.88289 A25 1.98083 0.00492 0.04438 0.00000 0.04095 2.02179 A26 1.90918 -0.00486 0.00014 0.00000 0.00388 1.91306 A27 1.89878 0.00412 -0.00819 0.00000 -0.00996 1.88882 A28 1.89379 0.00374 -0.01153 0.00000 -0.01392 1.87987 A29 1.88504 -0.00828 -0.01559 0.00000 -0.01222 1.87282 A30 1.89444 0.00018 -0.01069 0.00000 -0.01155 1.88289 A31 1.71464 0.00963 0.07601 0.00000 0.06649 1.78113 A32 1.71464 0.00963 0.07601 0.00000 0.06649 1.78113 D1 0.16952 -0.00086 0.10882 0.00000 0.10628 0.27580 D2 -3.10966 0.00485 0.02063 0.00000 0.02029 -3.08938 D3 -1.29499 0.00908 0.13589 0.00000 0.14357 -1.15142 D4 -2.13167 -0.01473 -0.02553 0.00000 -0.03058 -2.16225 D5 0.87233 -0.00902 -0.11372 0.00000 -0.11657 0.75577 D6 2.68701 -0.00480 0.00154 0.00000 0.00671 2.69372 D7 0.98149 0.00426 -0.04448 0.00000 -0.05174 0.92975 D8 -1.13601 -0.00035 -0.05903 0.00000 -0.06520 -1.20120 D9 3.08043 -0.00017 -0.04129 0.00000 -0.04775 3.03268 D10 -3.02282 0.01548 0.07668 0.00000 0.07675 -2.94607 D11 1.14287 0.01087 0.06213 0.00000 0.06329 1.20616 D12 -0.92389 0.01105 0.07987 0.00000 0.08074 -0.84314 D13 -1.66996 0.01058 -0.01051 0.00000 -0.00387 -1.67384 D14 1.60028 0.00506 0.07000 0.00000 0.06724 1.66752 D15 -0.04630 0.00550 0.06829 0.00000 0.06183 0.01554 D16 2.09196 0.00116 -0.12449 0.00000 -0.13288 1.95908 D17 0.06143 -0.00499 -0.07984 0.00000 -0.08340 -0.02196 D18 -1.98943 0.00061 -0.05112 0.00000 -0.05005 -2.03948 D19 -3.10966 0.00485 0.02063 0.00000 0.02029 -3.08938 D20 0.87233 -0.00902 -0.11372 0.00000 -0.11657 0.75577 D21 -1.29499 0.00908 0.13589 0.00000 0.14357 -1.15142 D22 2.68701 -0.00480 0.00154 0.00000 0.00671 2.69372 D23 0.16952 -0.00086 0.10882 0.00000 0.10628 0.27580 D24 -2.13167 -0.01473 -0.02553 0.00000 -0.03058 -2.16225 D25 2.09196 0.00116 -0.12449 0.00000 -0.13288 1.95908 D26 -1.98943 0.00061 -0.05112 0.00000 -0.05005 -2.03948 D27 0.06143 -0.00499 -0.07984 0.00000 -0.08340 -0.02196 D28 -1.66996 0.01058 -0.01051 0.00000 -0.00387 -1.67384 D29 1.60028 0.00506 0.07000 0.00000 0.06724 1.66752 D30 -0.04630 0.00550 0.06829 0.00000 0.06183 0.01554 D31 0.98149 0.00426 -0.04448 0.00000 -0.05174 0.92975 D32 3.08043 -0.00017 -0.04129 0.00000 -0.04775 3.03268 D33 -1.13601 -0.00035 -0.05903 0.00000 -0.06520 -1.20120 D34 -3.02282 0.01548 0.07668 0.00000 0.07675 -2.94607 D35 -0.92389 0.01105 0.07987 0.00000 0.08074 -0.84314 D36 1.14287 0.01087 0.06213 0.00000 0.06329 1.20616 D37 -1.04380 0.00622 0.00066 0.00000 -0.00423 -1.04803 D38 1.08229 0.00597 0.02162 0.00000 0.01816 1.10045 D39 3.13269 0.00368 -0.00652 0.00000 -0.00908 3.12361 D40 3.13269 0.00368 -0.00652 0.00000 -0.00908 3.12361 D41 -1.02441 0.00343 0.01444 0.00000 0.01331 -1.01110 D42 1.02599 0.00114 -0.01371 0.00000 -0.01393 1.01206 D43 1.08229 0.00597 0.02162 0.00000 0.01816 1.10045 D44 -3.07480 0.00572 0.04258 0.00000 0.04054 -3.03426 D45 -1.02441 0.00343 0.01444 0.00000 0.01331 -1.01110 Item Value Threshold Converged? Maximum Force 0.065766 0.000450 NO RMS Force 0.015835 0.000300 NO Maximum Displacement 0.243497 0.001800 NO RMS Displacement 0.087146 0.001200 NO Predicted change in Energy=-4.504277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.589187 -0.874445 -0.063453 2 6 0 -2.125562 -0.988883 -0.270600 3 6 0 -1.085676 0.956296 0.222679 4 6 0 -1.838064 1.712966 1.252032 5 6 0 -3.440067 1.598561 1.179942 6 6 0 -4.056678 0.053472 1.163381 7 1 0 -0.012711 0.871394 0.133350 8 1 0 -1.455949 -0.632414 0.650521 9 1 0 -1.621059 -1.524079 -1.061474 10 1 0 -4.120427 -1.826916 -0.207225 11 1 0 -1.411339 2.706522 1.454122 12 1 0 -3.859924 2.107919 2.055473 13 1 0 -3.806016 2.113566 0.282934 14 1 0 -3.783341 -0.425126 2.112067 15 1 0 -5.149390 0.138701 1.131841 16 1 0 -1.734121 0.591505 -0.710254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482634 0.000000 3 C 3.114651 2.260180 0.000000 4 C 3.389930 3.114651 1.482634 0.000000 5 C 2.772008 3.244513 2.621453 1.607700 0.000000 6 C 1.607700 2.621453 3.244513 2.772008 1.663666 7 H 3.984704 2.843932 1.080019 2.300348 3.656623 8 H 2.262530 1.193280 1.686461 2.451251 3.032204 9 H 2.300348 1.080019 2.843932 3.984704 4.252484 10 H 1.100040 2.164671 4.140145 4.457508 3.757794 11 H 4.457508 4.140145 2.164671 1.100040 2.327764 12 H 3.668465 4.243679 3.518781 2.211204 1.096485 13 H 3.015826 3.571487 2.956883 2.229903 1.097166 14 H 2.229903 2.956883 3.571487 3.015826 2.254330 15 H 2.211204 3.518781 4.243679 3.668465 2.248397 16 H 2.451251 1.686461 1.193280 2.262530 2.738112 6 7 8 9 10 6 C 0.000000 7 H 4.252484 0.000000 8 H 2.738112 2.147519 0.000000 9 H 3.656623 3.122928 1.937332 0.000000 10 H 2.327764 4.926479 3.043354 2.658626 0.000000 11 H 3.757794 2.658626 3.434568 4.926479 5.536361 12 H 2.248397 4.474884 3.906713 5.283870 4.546492 13 H 2.254330 3.994312 3.632952 4.451285 3.983278 14 H 1.097166 4.451285 2.756055 3.994312 2.730889 15 H 1.096485 5.283870 3.803655 4.474884 2.591431 16 H 3.032204 1.937332 1.851233 2.147519 3.434568 11 12 13 14 15 11 H 0.000000 12 H 2.591431 0.000000 13 H 2.730889 1.773368 0.000000 14 H 3.983278 2.534834 3.129089 0.000000 15 H 4.546492 2.528564 2.534834 1.773368 0.000000 16 H 3.043354 3.803655 2.756055 3.632952 3.906713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138104 -1.689330 0.027928 2 6 0 0.138104 -1.121620 -1.313570 3 6 0 -0.138104 1.121620 -1.313570 4 6 0 0.138104 1.689330 0.027928 5 6 0 -0.292850 0.778579 1.280729 6 6 0 0.292850 -0.778579 1.280729 7 1 0 0.116597 1.557105 -2.268516 8 1 0 0.902532 -0.205431 -1.326385 9 1 0 -0.116597 -1.557105 -2.268516 10 1 0 0.072114 -2.767241 0.091198 11 1 0 -0.072114 2.767241 0.091198 12 1 0 0.067257 1.262492 2.196387 13 1 0 -1.387199 0.723519 1.336794 14 1 0 1.387199 -0.723519 1.336794 15 1 0 -0.067257 -1.262492 2.196387 16 1 0 -0.902532 0.205431 -1.326385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3441706 3.4508710 2.0524646 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.5405417004 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) 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) = -231.444342998 A.U. after 13 cycles Convg = 0.9361D-08 -V/T = 2.0067 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 0.112086773 -0.014137436 0.034623591 2 6 -0.093743722 -0.036881380 0.090864955 3 6 -0.083552771 0.106576135 0.008063717 4 6 0.022065103 -0.038597291 -0.109478241 5 6 0.014020523 -0.019468289 -0.004702846 6 6 0.019130486 0.006436720 -0.013794899 7 1 -0.004312979 0.007402459 0.001472720 8 1 -0.036277814 -0.045381273 -0.051426892 9 1 -0.006662903 -0.003087870 0.004651651 10 1 -0.008110406 0.027643995 -0.025104809 11 1 0.001330698 -0.024978911 0.028887780 12 1 0.003217859 -0.006355912 -0.007063133 13 1 0.002530753 -0.004861245 0.007200234 14 1 -0.001952153 0.004633799 -0.007523084 15 1 0.009958556 0.001176300 -0.000289100 16 1 0.050271996 0.039880200 0.043618358 ------------------------------------------------------------------- Cartesian Forces: Max 0.112086773 RMS 0.041181987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.112883162 RMS 0.022256464 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.01093 0.01672 0.02101 0.02245 Eigenvalues --- 0.03427 0.03957 0.04024 0.04368 0.04391 Eigenvalues --- 0.05315 0.05742 0.06470 0.07520 0.08879 Eigenvalues --- 0.09498 0.09654 0.09718 0.10878 0.12306 Eigenvalues --- 0.12550 0.13121 0.13141 0.15241 0.16582 Eigenvalues --- 0.17730 0.20293 0.27334 0.27989 0.28079 Eigenvalues --- 0.32436 0.36886 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38422 Eigenvalues --- 0.51445 0.59979 RFO step: Lambda=-9.15538350D-02 EMin= 5.18936663D-03 Quartic linear search produced a step of -0.12665. Iteration 1 RMS(Cart)= 0.05618419 RMS(Int)= 0.00222721 Iteration 2 RMS(Cart)= 0.00233609 RMS(Int)= 0.00048986 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00048984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048984 ClnCor: largest displacement from symmetrization is 3.06D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80177 -0.11288 -0.01176 -0.13299 -0.14468 2.65709 R2 3.03811 -0.04132 -0.00664 -0.07696 -0.08361 2.95450 R3 2.07877 -0.01674 -0.00282 -0.02391 -0.02673 2.05204 R4 2.25497 -0.05865 -0.01134 -0.09442 -0.10562 2.14935 R5 2.04094 -0.00499 -0.00094 -0.00700 -0.00794 2.03300 R6 3.18695 0.04723 -0.03979 0.20856 0.16834 3.35529 R7 2.80177 -0.11288 -0.01176 -0.13299 -0.14468 2.65709 R8 2.04094 -0.00499 -0.00094 -0.00700 -0.00794 2.03300 R9 3.18695 0.04723 -0.03979 0.20856 0.16834 3.35529 R10 2.25497 -0.05865 -0.01134 -0.09442 -0.10562 2.14935 R11 3.03811 -0.04132 -0.00664 -0.07696 -0.08361 2.95450 R12 2.07877 -0.01674 -0.00282 -0.02391 -0.02673 2.05204 R13 3.14387 -0.03610 -0.01188 -0.06319 -0.07443 3.06945 R14 2.07206 -0.00982 -0.00249 -0.01174 -0.01422 2.05783 R15 2.07334 -0.00901 -0.00255 -0.00998 -0.01253 2.06081 R16 2.07334 -0.00901 -0.00255 -0.00998 -0.01253 2.06081 R17 2.07206 -0.00982 -0.00249 -0.01174 -0.01422 2.05783 A1 2.02441 -0.00625 -0.00496 0.00029 -0.00545 2.01896 A2 1.97321 0.00596 -0.00242 0.03972 0.03661 2.00982 A3 2.04772 0.00533 -0.00610 0.02662 0.02021 2.06794 A4 2.00761 0.01130 0.00415 0.02713 0.03051 2.03812 A5 2.21642 -0.00811 -0.00559 -0.00736 -0.01315 2.20326 A6 1.76524 -0.00339 -0.01040 -0.01701 -0.02698 1.73826 A7 2.03887 -0.00120 0.00301 -0.00903 -0.00670 2.03217 A8 1.36029 -0.00966 0.00826 -0.04431 -0.03562 1.32467 A9 1.73660 0.00507 -0.00393 0.01052 0.00726 1.74387 A10 2.21642 -0.00811 -0.00559 -0.00736 -0.01315 2.20326 A11 1.76524 -0.00339 -0.01040 -0.01701 -0.02698 1.73826 A12 2.00761 0.01130 0.00415 0.02713 0.03051 2.03812 A13 1.73660 0.00507 -0.00393 0.01052 0.00726 1.74387 A14 2.03887 -0.00120 0.00301 -0.00903 -0.00670 2.03217 A15 1.36029 -0.00966 0.00826 -0.04431 -0.03562 1.32467 A16 2.02441 -0.00625 -0.00496 0.00029 -0.00545 2.01896 A17 1.97321 0.00596 -0.00242 0.03972 0.03661 2.00982 A18 2.04772 0.00533 -0.00610 0.02662 0.02021 2.06794 A19 2.02179 0.00325 -0.00519 0.02499 0.02052 2.04230 A20 1.88882 0.00565 0.00126 0.01033 0.01191 1.90073 A21 1.91306 -0.00626 -0.00049 -0.01431 -0.01557 1.89749 A22 1.87282 -0.00998 0.00155 -0.03634 -0.03534 1.83748 A23 1.87987 0.00617 0.00176 0.01325 0.01526 1.89514 A24 1.88289 0.00097 0.00146 0.00030 0.00199 1.88488 A25 2.02179 0.00325 -0.00519 0.02499 0.02052 2.04230 A26 1.91306 -0.00626 -0.00049 -0.01431 -0.01557 1.89749 A27 1.88882 0.00565 0.00126 0.01033 0.01191 1.90073 A28 1.87987 0.00617 0.00176 0.01325 0.01526 1.89514 A29 1.87282 -0.00998 0.00155 -0.03634 -0.03534 1.83748 A30 1.88289 0.00097 0.00146 0.00030 0.00199 1.88488 A31 1.78113 0.00961 -0.00842 0.04369 0.03487 1.81600 A32 1.78113 0.00961 -0.00842 0.04369 0.03487 1.81600 D1 0.27580 -0.00758 -0.01346 -0.04163 -0.05476 0.22104 D2 -3.08938 0.00339 -0.00257 0.01611 0.01412 -3.07526 D3 -1.15142 0.00317 -0.01818 0.01159 -0.00567 -1.15709 D4 -2.16225 -0.01620 0.00387 -0.13605 -0.13233 -2.29458 D5 0.75577 -0.00523 0.01476 -0.07831 -0.06346 0.69231 D6 2.69372 -0.00545 -0.00085 -0.08283 -0.08325 2.61047 D7 0.92975 0.00764 0.00655 0.01666 0.02399 0.95374 D8 -1.20120 0.00208 0.00826 -0.00764 0.00125 -1.19995 D9 3.03268 0.00116 0.00605 -0.00595 0.00083 3.03351 D10 -2.94607 0.01662 -0.00972 0.11996 0.11052 -2.83555 D11 1.20616 0.01106 -0.00802 0.09566 0.08778 1.29394 D12 -0.84314 0.01014 -0.01023 0.09734 0.08736 -0.75579 D13 -1.67384 0.01169 0.00049 0.07107 0.07202 -1.60182 D14 1.66752 0.00304 -0.00852 0.01986 0.01150 1.67902 D15 0.01554 0.00182 -0.00783 0.02807 0.01922 0.03476 D16 1.95908 0.00749 0.01683 -0.01698 0.00041 1.95948 D17 -0.02196 -0.00347 0.01056 -0.04203 -0.03232 -0.05428 D18 -2.03948 -0.00064 0.00634 -0.02742 -0.02131 -2.06079 D19 -3.08938 0.00339 -0.00257 0.01611 0.01412 -3.07526 D20 0.75577 -0.00523 0.01476 -0.07831 -0.06346 0.69231 D21 -1.15142 0.00317 -0.01818 0.01159 -0.00567 -1.15709 D22 2.69372 -0.00545 -0.00085 -0.08283 -0.08325 2.61047 D23 0.27580 -0.00758 -0.01346 -0.04163 -0.05476 0.22104 D24 -2.16225 -0.01620 0.00387 -0.13605 -0.13233 -2.29458 D25 1.95908 0.00749 0.01683 -0.01698 0.00041 1.95948 D26 -2.03948 -0.00064 0.00634 -0.02742 -0.02131 -2.06079 D27 -0.02196 -0.00347 0.01056 -0.04203 -0.03232 -0.05428 D28 -1.67384 0.01169 0.00049 0.07107 0.07202 -1.60182 D29 1.66752 0.00304 -0.00852 0.01986 0.01150 1.67902 D30 0.01554 0.00182 -0.00783 0.02807 0.01922 0.03476 D31 0.92975 0.00764 0.00655 0.01666 0.02399 0.95374 D32 3.03268 0.00116 0.00605 -0.00595 0.00083 3.03351 D33 -1.20120 0.00208 0.00826 -0.00764 0.00125 -1.19995 D34 -2.94607 0.01662 -0.00972 0.11996 0.11052 -2.83555 D35 -0.84314 0.01014 -0.01023 0.09734 0.08736 -0.75579 D36 1.20616 0.01106 -0.00802 0.09566 0.08778 1.29394 D37 -1.04803 0.00669 0.00054 0.02431 0.02502 -1.02301 D38 1.10045 0.00560 -0.00230 0.03338 0.03144 1.13189 D39 3.12361 0.00477 0.00115 0.02197 0.02327 -3.13631 D40 3.12361 0.00477 0.00115 0.02197 0.02327 -3.13631 D41 -1.01110 0.00368 -0.00169 0.03104 0.02969 -0.98141 D42 1.01206 0.00286 0.00176 0.01962 0.02153 1.03358 D43 1.10045 0.00560 -0.00230 0.03338 0.03144 1.13189 D44 -3.03426 0.00450 -0.00513 0.04245 0.03786 -2.99640 D45 -1.01110 0.00368 -0.00169 0.03104 0.02969 -0.98141 Item Value Threshold Converged? Maximum Force 0.112883 0.000450 NO RMS Force 0.022256 0.000300 NO Maximum Displacement 0.173365 0.001800 NO RMS Displacement 0.056847 0.001200 NO Predicted change in Energy=-6.179194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.552718 -0.878044 -0.034596 2 6 0 -2.163797 -1.025362 -0.196566 3 6 0 -1.136405 1.027746 0.198285 4 6 0 -1.844814 1.704883 1.206592 5 6 0 -3.400838 1.561980 1.154062 6 6 0 -4.003061 0.053556 1.137455 7 1 0 -0.066455 0.963135 0.106560 8 1 0 -1.506217 -0.648656 0.651569 9 1 0 -1.669450 -1.575671 -0.977695 10 1 0 -4.138710 -1.768168 -0.243066 11 1 0 -1.422225 2.659240 1.506238 12 1 0 -3.828344 2.031940 2.038487 13 1 0 -3.771728 2.093934 0.277291 14 1 0 -3.756023 -0.429712 2.083334 15 1 0 -5.084202 0.176641 1.094832 16 1 0 -1.744524 0.631597 -0.677449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406072 0.000000 3 C 3.086234 2.329526 0.000000 4 C 3.336015 3.086234 1.406072 0.000000 5 C 2.718399 3.169985 2.515267 1.563455 0.000000 6 C 1.563455 2.515267 3.169985 2.718399 1.624281 7 H 3.945111 2.906002 1.075817 2.218743 3.545982 8 H 2.170624 1.137389 1.775542 2.441689 2.954488 9 H 2.218743 1.075817 2.906002 3.945111 4.169766 10 H 1.085894 2.110498 4.126228 4.407442 3.685960 11 H 4.407442 4.126228 2.110498 1.085894 2.289742 12 H 3.583525 4.136819 3.411932 2.175640 1.088959 13 H 2.996313 3.541184 2.843928 2.174388 1.090533 14 H 2.174388 2.843928 3.541184 2.996313 2.226328 15 H 2.175640 3.411932 4.136819 3.583525 2.180914 16 H 2.441689 1.775542 1.137389 2.170624 2.638829 6 7 8 9 10 6 C 0.000000 7 H 4.169766 0.000000 8 H 2.638829 2.228861 0.000000 9 H 3.545982 3.192293 1.881623 0.000000 10 H 2.289742 4.915843 2.997282 2.583405 0.000000 11 H 3.685960 2.583405 3.417556 4.915843 5.480993 12 H 2.180914 4.361937 3.808072 5.174267 4.443268 13 H 2.226328 3.877745 3.576930 4.411413 3.914240 14 H 1.090533 4.411413 2.675727 3.877745 2.711097 15 H 1.088959 5.174267 3.698591 4.361937 2.542873 16 H 2.954488 1.881623 1.860679 2.228861 3.417556 11 12 13 14 15 11 H 0.000000 12 H 2.542873 0.000000 13 H 2.711097 1.763196 0.000000 14 H 3.914240 2.463122 3.103357 0.000000 15 H 4.443268 2.431009 2.463122 1.763196 0.000000 16 H 2.997282 3.698591 2.675727 3.576930 3.808072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164462 -1.659880 0.014359 2 6 0 0.164462 -1.153094 -1.255293 3 6 0 -0.164462 1.153094 -1.255293 4 6 0 0.164462 1.659880 0.014359 5 6 0 -0.257261 0.770317 1.228946 6 6 0 0.257261 -0.770317 1.228946 7 1 0 0.093943 1.593380 -2.202266 8 1 0 0.888357 -0.276321 -1.285235 9 1 0 -0.093943 -1.593380 -2.202266 10 1 0 -0.093229 -2.738910 0.113278 11 1 0 0.093229 2.738910 0.113278 12 1 0 0.144131 1.206929 2.142229 13 1 0 -1.345210 0.773380 1.303921 14 1 0 1.345210 -0.773380 1.303921 15 1 0 -0.144131 -1.206929 2.142229 16 1 0 -0.888357 0.276321 -1.285235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6818192 3.4850592 2.1339731 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.4507139813 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 (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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) = -231.527247724 A.U. after 12 cycles Convg = 0.8786D-08 -V/T = 2.0040 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 0.086254338 -0.019316740 0.035027951 2 6 -0.064209419 -0.034799657 0.058481947 3 6 -0.049254493 0.079402002 0.004829143 4 6 0.015122381 -0.020534164 -0.091594576 5 6 0.005919864 -0.011415299 0.001705924 6 6 0.006980727 0.006344113 -0.008904252 7 1 -0.000450683 0.009822424 0.000231127 8 1 -0.025851626 -0.033750021 -0.038586102 9 1 -0.005608258 -0.007440672 0.003149668 10 1 -0.012087981 0.022873011 -0.025983821 11 1 0.003109391 -0.019343553 0.030993733 12 1 0.001143636 -0.000364331 -0.003787806 13 1 -0.001134243 -0.003254169 0.003702302 14 1 -0.001486538 0.004284391 -0.002239947 15 1 0.003495773 -0.001459408 0.001199088 16 1 0.038057132 0.028952071 0.031775621 ------------------------------------------------------------------- Cartesian Forces: Max 0.091594576 RMS 0.030782158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070886131 RMS 0.014955212 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.29D-02 DEPred=-6.18D-02 R= 1.34D+00 SS= 1.41D+00 RLast= 5.49D-01 DXNew= 8.4853D-01 1.6459D+00 Trust test= 1.34D+00 RLast= 5.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.01088 0.01327 0.02004 0.02089 Eigenvalues --- 0.03416 0.03836 0.03990 0.04263 0.04361 Eigenvalues --- 0.05295 0.05501 0.06194 0.06326 0.09292 Eigenvalues --- 0.09699 0.09829 0.09969 0.11066 0.12328 Eigenvalues --- 0.12736 0.13175 0.13361 0.15556 0.16335 Eigenvalues --- 0.17658 0.20320 0.26323 0.28055 0.28592 Eigenvalues --- 0.29329 0.32822 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.38063 Eigenvalues --- 0.45638 0.51348 RFO step: Lambda=-2.23927650D-02 EMin= 4.92990812D-03 Quartic linear search produced a step of 1.43256. Iteration 1 RMS(Cart)= 0.07838167 RMS(Int)= 0.03690357 Iteration 2 RMS(Cart)= 0.02841130 RMS(Int)= 0.00619495 Iteration 3 RMS(Cart)= 0.00462864 RMS(Int)= 0.00380754 Iteration 4 RMS(Cart)= 0.00001004 RMS(Int)= 0.00380753 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00380753 ClnCor: largest displacement from symmetrization is 8.35D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65709 -0.07089 -0.20726 -0.02086 -0.23023 2.42686 R2 2.95450 -0.01962 -0.11978 0.04722 -0.06966 2.88485 R3 2.05204 -0.00724 -0.03829 0.01617 -0.02213 2.02991 R4 2.14935 -0.03787 -0.15131 -0.00729 -0.16090 1.98845 R5 2.03300 -0.00106 -0.01137 0.01150 0.00013 2.03313 R6 3.35529 0.04083 0.24116 0.20308 0.44383 3.79912 R7 2.65709 -0.07089 -0.20726 -0.02086 -0.23023 2.42686 R8 2.03300 -0.00106 -0.01137 0.01150 0.00013 2.03313 R9 3.35529 0.04083 0.24116 0.20308 0.44383 3.79912 R10 2.14935 -0.03787 -0.15131 -0.00729 -0.16090 1.98845 R11 2.95450 -0.01962 -0.11978 0.04722 -0.06966 2.88485 R12 2.05204 -0.00724 -0.03829 0.01617 -0.02213 2.02991 R13 3.06945 -0.01901 -0.10662 0.03358 -0.07115 2.99830 R14 2.05783 -0.00368 -0.02037 0.01397 -0.00640 2.05143 R15 2.06081 -0.00418 -0.01796 0.00851 -0.00945 2.05136 R16 2.06081 -0.00418 -0.01796 0.00851 -0.00945 2.05136 R17 2.05783 -0.00368 -0.02037 0.01397 -0.00640 2.05143 A1 2.01896 -0.00031 -0.00781 0.06010 0.04578 2.06474 A2 2.00982 0.00532 0.05245 0.03829 0.08474 2.09456 A3 2.06794 0.00067 0.02896 -0.04456 -0.02904 2.03890 A4 2.03812 0.00547 0.04371 -0.03781 0.00035 2.03847 A5 2.20326 -0.00543 -0.01884 0.00402 -0.01440 2.18886 A6 1.73826 -0.00284 -0.03866 0.01119 -0.03125 1.70701 A7 2.03217 0.00102 -0.00959 0.03101 0.02143 2.05360 A8 1.32467 -0.01045 -0.05103 -0.08032 -0.12857 1.19610 A9 1.74387 0.00677 0.01040 0.07305 0.08472 1.82859 A10 2.20326 -0.00543 -0.01884 0.00402 -0.01440 2.18886 A11 1.73826 -0.00284 -0.03866 0.01119 -0.03125 1.70701 A12 2.03812 0.00547 0.04371 -0.03781 0.00035 2.03847 A13 1.74387 0.00677 0.01040 0.07305 0.08472 1.82859 A14 2.03217 0.00102 -0.00959 0.03101 0.02143 2.05360 A15 1.32467 -0.01045 -0.05103 -0.08032 -0.12857 1.19610 A16 2.01896 -0.00031 -0.00781 0.06010 0.04578 2.06474 A17 2.00982 0.00532 0.05245 0.03829 0.08474 2.09456 A18 2.06794 0.00067 0.02896 -0.04456 -0.02904 2.03890 A19 2.04230 0.00153 0.02939 0.01088 0.04449 2.08679 A20 1.90073 0.00536 0.01706 0.01609 0.03005 1.93079 A21 1.89749 -0.00447 -0.02230 -0.00250 -0.02403 1.87346 A22 1.83748 -0.00675 -0.05063 0.01200 -0.03855 1.79893 A23 1.89514 0.00452 0.02186 -0.01844 0.00016 1.89529 A24 1.88488 -0.00027 0.00285 -0.02034 -0.01699 1.86789 A25 2.04230 0.00153 0.02939 0.01088 0.04449 2.08679 A26 1.89749 -0.00447 -0.02230 -0.00250 -0.02403 1.87346 A27 1.90073 0.00536 0.01706 0.01609 0.03005 1.93079 A28 1.89514 0.00452 0.02186 -0.01844 0.00016 1.89529 A29 1.83748 -0.00675 -0.05063 0.01200 -0.03855 1.79893 A30 1.88488 -0.00027 0.00285 -0.02034 -0.01699 1.86789 A31 1.81600 0.01037 0.04995 0.07985 0.12575 1.94175 A32 1.81600 0.01037 0.04995 0.07985 0.12575 1.94175 D1 0.22104 -0.00710 -0.07844 -0.00119 -0.07835 0.14269 D2 -3.07526 0.00148 0.02022 -0.02105 0.00225 -3.07301 D3 -1.15709 0.00559 -0.00812 0.08638 0.08083 -1.07626 D4 -2.29458 -0.01571 -0.18958 -0.06367 -0.25972 -2.55431 D5 0.69231 -0.00714 -0.09091 -0.08353 -0.17912 0.51318 D6 2.61047 -0.00302 -0.11925 0.02390 -0.10055 2.50993 D7 0.95374 0.00537 0.03437 -0.02693 0.00609 0.95983 D8 -1.19995 0.00187 0.00179 -0.00810 -0.00677 -1.20673 D9 3.03351 0.00171 0.00119 0.00863 0.01074 3.04425 D10 -2.83555 0.01600 0.15833 0.07036 0.22329 -2.61226 D11 1.29394 0.01250 0.12574 0.08918 0.21043 1.50436 D12 -0.75579 0.01233 0.12514 0.10591 0.22794 -0.52784 D13 -1.60182 0.01054 0.10317 0.02649 0.13088 -1.47094 D14 1.67902 0.00346 0.01647 0.04609 0.05982 1.73884 D15 0.03476 0.00100 0.02754 0.00824 0.02994 0.06470 D16 1.95948 0.00232 0.00058 -0.06309 -0.06243 1.89705 D17 -0.05428 -0.00318 -0.04630 -0.01635 -0.06956 -0.12384 D18 -2.06079 -0.00211 -0.03053 -0.02802 -0.05875 -2.11954 D19 -3.07526 0.00148 0.02022 -0.02105 0.00225 -3.07301 D20 0.69231 -0.00714 -0.09091 -0.08353 -0.17912 0.51318 D21 -1.15709 0.00559 -0.00812 0.08638 0.08083 -1.07626 D22 2.61047 -0.00302 -0.11925 0.02390 -0.10055 2.50993 D23 0.22104 -0.00710 -0.07844 -0.00119 -0.07835 0.14269 D24 -2.29458 -0.01571 -0.18958 -0.06367 -0.25972 -2.55431 D25 1.95948 0.00232 0.00058 -0.06309 -0.06243 1.89705 D26 -2.06079 -0.00211 -0.03053 -0.02802 -0.05875 -2.11954 D27 -0.05428 -0.00318 -0.04630 -0.01635 -0.06956 -0.12384 D28 -1.60182 0.01054 0.10317 0.02649 0.13088 -1.47094 D29 1.67902 0.00346 0.01647 0.04609 0.05982 1.73884 D30 0.03476 0.00100 0.02754 0.00824 0.02994 0.06470 D31 0.95374 0.00537 0.03437 -0.02693 0.00609 0.95983 D32 3.03351 0.00171 0.00119 0.00863 0.01074 3.04425 D33 -1.19995 0.00187 0.00179 -0.00810 -0.00677 -1.20673 D34 -2.83555 0.01600 0.15833 0.07036 0.22329 -2.61226 D35 -0.75579 0.01233 0.12514 0.10591 0.22794 -0.52784 D36 1.29394 0.01250 0.12574 0.08918 0.21043 1.50436 D37 -1.02301 0.00757 0.03584 0.05386 0.08440 -0.93861 D38 1.13189 0.00647 0.04504 0.04318 0.08550 1.21739 D39 -3.13631 0.00486 0.03334 0.01725 0.04756 -3.08874 D40 -3.13631 0.00486 0.03334 0.01725 0.04756 -3.08874 D41 -0.98141 0.00376 0.04254 0.00657 0.04866 -0.93275 D42 1.03358 0.00215 0.03084 -0.01936 0.01072 1.04431 D43 1.13189 0.00647 0.04504 0.04318 0.08550 1.21739 D44 -2.99640 0.00536 0.05424 0.03250 0.08659 -2.90980 D45 -0.98141 0.00376 0.04254 0.00657 0.04866 -0.93275 Item Value Threshold Converged? Maximum Force 0.070886 0.000450 NO RMS Force 0.014955 0.000300 NO Maximum Displacement 0.448336 0.001800 NO RMS Displacement 0.102526 0.001200 NO Predicted change in Energy=-1.026689D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.492067 -0.928457 0.016516 2 6 0 -2.234838 -1.145069 -0.130861 3 6 0 -1.148109 1.179980 0.178751 4 6 0 -1.834587 1.727434 1.115931 5 6 0 -3.347102 1.520623 1.120628 6 6 0 -3.935846 0.047368 1.103401 7 1 0 -0.075434 1.200384 0.098260 8 1 0 -1.594405 -0.735230 0.596526 9 1 0 -1.793647 -1.760569 -0.895084 10 1 0 -4.204667 -1.672766 -0.286923 11 1 0 -1.464036 2.606202 1.610229 12 1 0 -3.789178 1.951251 2.013708 13 1 0 -3.750678 2.064558 0.272309 14 1 0 -3.728804 -0.419311 2.061383 15 1 0 -5.007790 0.211896 1.055121 16 1 0 -1.688321 0.730744 -0.604559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.284237 0.000000 3 C 3.156892 2.585090 0.000000 4 C 3.318089 3.156892 1.284237 0.000000 5 C 2.690366 3.147898 2.416348 1.526595 0.000000 6 C 1.526595 2.416348 3.147898 2.690366 1.586630 7 H 4.026416 3.196353 1.075884 2.099537 3.442615 8 H 1.993708 1.052243 2.010409 2.528277 2.904393 9 H 2.099537 1.075884 3.196353 4.026416 4.152413 10 H 1.074183 2.045250 4.206847 4.375688 3.593654 11 H 4.375688 4.206847 2.045250 1.074183 2.228032 12 H 3.517069 4.074598 3.307139 2.162527 1.085571 13 H 3.015038 3.572397 2.750380 2.120555 1.085535 14 H 2.120555 2.750380 3.572397 3.015038 2.189534 15 H 2.162527 3.307139 4.074598 3.517069 2.115406 16 H 2.528277 2.010409 1.052243 1.993708 2.520264 6 7 8 9 10 6 C 0.000000 7 H 4.152413 0.000000 8 H 2.520264 2.510406 0.000000 9 H 3.442615 3.564580 1.820967 0.000000 10 H 2.228032 5.045188 2.910830 2.488089 0.000000 11 H 3.593654 2.488089 3.494245 5.045188 5.424003 12 H 2.115406 4.245543 3.747348 5.120628 4.312660 13 H 2.189534 3.779485 3.548724 4.452457 3.806106 14 H 1.085535 4.452457 2.607925 3.779485 2.704096 15 H 1.085571 5.120628 3.571912 4.245543 2.449090 16 H 2.904393 1.820967 1.897500 2.510406 3.494245 11 12 13 14 15 11 H 0.000000 12 H 2.449090 0.000000 13 H 2.704096 1.745506 0.000000 14 H 3.806106 2.371810 3.061188 0.000000 15 H 4.312660 2.330077 2.371810 1.745506 0.000000 16 H 2.910830 3.571912 2.607925 3.548724 3.747348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094081 -1.656375 -0.014192 2 6 0 0.244762 -1.269159 -1.190846 3 6 0 -0.244762 1.269159 -1.190846 4 6 0 0.094081 1.656375 -0.014192 5 6 0 -0.244762 0.754613 1.170081 6 6 0 0.244762 -0.754613 1.170081 7 1 0 -0.011537 1.782253 -2.107289 8 1 0 0.853970 -0.413355 -1.251517 9 1 0 0.011537 -1.782253 -2.107289 10 1 0 -0.214640 -2.703494 0.192873 11 1 0 0.214640 2.703494 0.192873 12 1 0 0.181157 1.150868 2.086618 13 1 0 -1.323667 0.768520 1.289056 14 1 0 1.323667 -0.768520 1.289056 15 1 0 -0.181157 -1.150868 2.086618 16 1 0 -0.853970 0.413355 -1.251517 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1147591 3.3301428 2.1472691 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.7952047693 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) = -231.609448393 A.U. after 12 cycles Convg = 0.3163D-08 -V/T = 1.9997 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 -0.041531860 -0.005282276 0.033500706 2 6 0.035723202 -0.041175282 -0.006512319 3 6 0.040058127 0.011385855 -0.035772478 4 6 -0.037804241 0.036469074 0.010767598 5 6 -0.007918155 -0.002046391 0.002099737 6 6 -0.003386168 0.006490088 0.004207898 7 1 -0.001140334 0.010017488 -0.003133674 8 1 0.014157319 -0.002794825 -0.004163490 9 1 -0.003402545 -0.008231695 0.005668530 10 1 -0.009568809 0.016202968 -0.024144346 11 1 0.006204282 -0.014880382 0.026021699 12 1 0.003256912 0.004288252 -0.001173955 13 1 -0.003610046 -0.001389190 0.000098628 14 1 -0.000645431 0.003062006 0.002275862 15 1 -0.000219456 -0.005482268 -0.000520898 16 1 0.009827203 -0.006633424 -0.009219498 ------------------------------------------------------------------- Cartesian Forces: Max 0.041531860 RMS 0.017416217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058883664 RMS 0.010333909 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.22D-02 DEPred=-1.03D-01 R= 8.01D-01 SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4523D+00 Trust test= 8.01D-01 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.01049 0.01529 0.01788 0.01854 Eigenvalues --- 0.03275 0.03381 0.03887 0.03903 0.04137 Eigenvalues --- 0.05177 0.05352 0.05403 0.06139 0.09899 Eigenvalues --- 0.10161 0.10255 0.10811 0.11501 0.12356 Eigenvalues --- 0.13422 0.14198 0.14249 0.15794 0.16157 Eigenvalues --- 0.17718 0.20421 0.27115 0.28032 0.28741 Eigenvalues --- 0.33342 0.35016 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37240 0.38144 Eigenvalues --- 0.51234 0.61893 RFO step: Lambda=-4.44603067D-02 EMin= 4.37834504D-03 Quartic linear search produced a step of 0.11903. Iteration 1 RMS(Cart)= 0.06452278 RMS(Int)= 0.00452702 Iteration 2 RMS(Cart)= 0.00409409 RMS(Int)= 0.00154200 Iteration 3 RMS(Cart)= 0.00002000 RMS(Int)= 0.00154181 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00154181 ClnCor: largest displacement from symmetrization is 2.39D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42686 0.05888 -0.02740 0.10967 0.08156 2.50841 R2 2.88485 0.00793 -0.00829 0.00951 0.00174 2.88659 R3 2.02991 0.00194 -0.00263 0.00201 -0.00063 2.02928 R4 1.98845 0.01117 -0.01915 0.04676 0.02702 2.01548 R5 2.03313 -0.00071 0.00002 -0.00319 -0.00318 2.02995 R6 3.79912 0.01908 0.05283 0.14984 0.20331 4.00244 R7 2.42686 0.05888 -0.02740 0.10967 0.08156 2.50841 R8 2.03313 -0.00071 0.00002 -0.00319 -0.00318 2.02995 R9 3.79912 0.01908 0.05283 0.14984 0.20331 4.00244 R10 1.98845 0.01117 -0.01915 0.04676 0.02702 2.01548 R11 2.88485 0.00793 -0.00829 0.00951 0.00174 2.88659 R12 2.02991 0.00194 -0.00263 0.00201 -0.00063 2.02928 R13 2.99830 0.00123 -0.00847 0.00683 -0.00238 2.99592 R14 2.05143 -0.00059 -0.00076 -0.00208 -0.00284 2.04859 R15 2.05136 0.00057 -0.00112 0.00178 0.00065 2.05202 R16 2.05136 0.00057 -0.00112 0.00178 0.00065 2.05202 R17 2.05143 -0.00059 -0.00076 -0.00208 -0.00284 2.04859 A1 2.06474 0.00314 0.00545 0.01895 0.02097 2.08571 A2 2.09456 0.00423 0.01009 0.02822 0.03542 2.12998 A3 2.03890 -0.00430 -0.00346 -0.00219 -0.01099 2.02791 A4 2.03847 -0.00440 0.00004 0.00894 0.00634 2.04482 A5 2.18886 0.00257 -0.00171 0.00011 -0.00163 2.18723 A6 1.70701 -0.00560 -0.00372 -0.03006 -0.03296 1.67405 A7 2.05360 0.00214 0.00255 -0.00501 -0.00246 2.05114 A8 1.19610 -0.00366 -0.01530 -0.04577 -0.06089 1.13521 A9 1.82859 0.00377 0.01008 0.01949 0.02888 1.85746 A10 2.18886 0.00257 -0.00171 0.00011 -0.00163 2.18723 A11 1.70701 -0.00560 -0.00372 -0.03006 -0.03296 1.67405 A12 2.03847 -0.00440 0.00004 0.00894 0.00634 2.04482 A13 1.82859 0.00377 0.01008 0.01949 0.02888 1.85746 A14 2.05360 0.00214 0.00255 -0.00501 -0.00246 2.05114 A15 1.19610 -0.00366 -0.01530 -0.04577 -0.06089 1.13521 A16 2.06474 0.00314 0.00545 0.01895 0.02097 2.08571 A17 2.09456 0.00423 0.01009 0.02822 0.03542 2.12998 A18 2.03890 -0.00430 -0.00346 -0.00219 -0.01099 2.02791 A19 2.08679 0.00493 0.00530 0.01668 0.02231 2.10911 A20 1.93079 -0.00329 0.00358 -0.01960 -0.01699 1.91380 A21 1.87346 -0.00032 -0.00286 0.00506 0.00285 1.87631 A22 1.79893 0.00045 -0.00459 -0.00289 -0.00658 1.79235 A23 1.89529 -0.00192 0.00002 0.00040 -0.00086 1.89443 A24 1.86789 -0.00031 -0.00202 -0.00156 -0.00362 1.86427 A25 2.08679 0.00493 0.00530 0.01668 0.02231 2.10911 A26 1.87346 -0.00032 -0.00286 0.00506 0.00285 1.87631 A27 1.93079 -0.00329 0.00358 -0.01960 -0.01699 1.91380 A28 1.89529 -0.00192 0.00002 0.00040 -0.00086 1.89443 A29 1.79893 0.00045 -0.00459 -0.00289 -0.00658 1.79235 A30 1.86789 -0.00031 -0.00202 -0.00156 -0.00362 1.86427 A31 1.94175 0.00344 0.01497 0.04147 0.05479 1.99654 A32 1.94175 0.00344 0.01497 0.04147 0.05479 1.99654 D1 0.14269 -0.00792 -0.00933 -0.08488 -0.09437 0.04832 D2 -3.07301 -0.00272 0.00027 -0.01890 -0.01828 -3.09129 D3 -1.07626 -0.00126 0.00962 -0.01857 -0.00879 -1.08505 D4 -2.55431 -0.01439 -0.03091 -0.19531 -0.22897 -2.78327 D5 0.51318 -0.00919 -0.02132 -0.12933 -0.15288 0.36030 D6 2.50993 -0.00774 -0.01197 -0.12899 -0.14338 2.36654 D7 0.95983 -0.00054 0.00072 0.02565 0.02594 0.98577 D8 -1.20673 -0.00136 -0.00081 0.00785 0.00701 -1.19972 D9 3.04425 0.00096 0.00128 0.01730 0.01870 3.06295 D10 -2.61226 0.00782 0.02658 0.14009 0.16411 -2.44815 D11 1.50436 0.00700 0.02505 0.12229 0.14518 1.64955 D12 -0.52784 0.00932 0.02713 0.13174 0.15687 -0.37097 D13 -1.47094 0.00869 0.01558 0.10044 0.11530 -1.35564 D14 1.73884 0.00386 0.00712 0.03957 0.04530 1.78413 D15 0.06470 0.00192 0.00356 0.03713 0.03924 0.10394 D16 1.89705 -0.00614 -0.00743 -0.05085 -0.05808 1.83897 D17 -0.12384 -0.00362 -0.00828 -0.07333 -0.08368 -0.20752 D18 -2.11954 -0.00434 -0.00699 -0.05673 -0.06393 -2.18347 D19 -3.07301 -0.00272 0.00027 -0.01890 -0.01828 -3.09129 D20 0.51318 -0.00919 -0.02132 -0.12933 -0.15288 0.36030 D21 -1.07626 -0.00126 0.00962 -0.01857 -0.00879 -1.08505 D22 2.50993 -0.00774 -0.01197 -0.12899 -0.14338 2.36654 D23 0.14269 -0.00792 -0.00933 -0.08488 -0.09437 0.04832 D24 -2.55431 -0.01439 -0.03091 -0.19531 -0.22897 -2.78327 D25 1.89705 -0.00614 -0.00743 -0.05085 -0.05808 1.83897 D26 -2.11954 -0.00434 -0.00699 -0.05673 -0.06393 -2.18347 D27 -0.12384 -0.00362 -0.00828 -0.07333 -0.08368 -0.20752 D28 -1.47094 0.00869 0.01558 0.10044 0.11530 -1.35564 D29 1.73884 0.00386 0.00712 0.03957 0.04530 1.78413 D30 0.06470 0.00192 0.00356 0.03713 0.03924 0.10394 D31 0.95983 -0.00054 0.00072 0.02565 0.02594 0.98577 D32 3.04425 0.00096 0.00128 0.01730 0.01870 3.06295 D33 -1.20673 -0.00136 -0.00081 0.00785 0.00701 -1.19972 D34 -2.61226 0.00782 0.02658 0.14009 0.16411 -2.44815 D35 -0.52784 0.00932 0.02713 0.13174 0.15687 -0.37097 D36 1.50436 0.00700 0.02505 0.12229 0.14518 1.64955 D37 -0.93861 0.00029 0.01005 0.00629 0.01478 -0.92382 D38 1.21739 0.00196 0.01018 0.02669 0.03585 1.25324 D39 -3.08874 0.00105 0.00566 0.02374 0.02840 -3.06035 D40 -3.08874 0.00105 0.00566 0.02374 0.02840 -3.06035 D41 -0.93275 0.00272 0.00579 0.04414 0.04947 -0.88328 D42 1.04431 0.00182 0.00128 0.04120 0.04201 1.08632 D43 1.21739 0.00196 0.01018 0.02669 0.03585 1.25324 D44 -2.90980 0.00362 0.01031 0.04708 0.05692 -2.85289 D45 -0.93275 0.00272 0.00579 0.04414 0.04947 -0.88328 Item Value Threshold Converged? Maximum Force 0.058884 0.000450 NO RMS Force 0.010334 0.000300 NO Maximum Displacement 0.255509 0.001800 NO RMS Displacement 0.064236 0.001200 NO Predicted change in Energy=-3.499270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.507449 -0.957247 0.044850 2 6 0 -2.218900 -1.239009 -0.104237 3 6 0 -1.112188 1.253534 0.123190 4 6 0 -1.846322 1.766884 1.102728 5 6 0 -3.354104 1.522740 1.120021 6 6 0 -3.939072 0.049271 1.109714 7 1 0 -0.043663 1.329107 0.042841 8 1 0 -1.537309 -0.772554 0.570574 9 1 0 -1.808918 -1.895778 -0.848872 10 1 0 -4.278765 -1.594320 -0.345493 11 1 0 -1.488519 2.566507 1.723805 12 1 0 -3.781018 1.942211 2.023899 13 1 0 -3.783243 2.070492 0.286389 14 1 0 -3.754573 -0.402314 2.079852 15 1 0 -5.007727 0.217704 1.040341 16 1 0 -1.627741 0.721810 -0.644268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327394 0.000000 3 C 3.260517 2.736659 0.000000 4 C 3.361449 3.260517 1.327394 0.000000 5 C 2.707369 3.227190 2.468265 1.527518 0.000000 6 C 1.527518 2.468265 3.227190 2.707369 1.585372 7 H 4.150330 3.368754 1.074203 2.136490 3.486664 8 H 2.047425 1.066544 2.117998 2.612934 2.978424 9 H 2.136490 1.074203 3.368754 4.150330 4.236792 10 H 1.073851 2.104161 4.284524 4.394521 3.566341 11 H 4.394521 4.284524 2.104161 1.073851 2.221353 12 H 3.521126 4.133925 3.348078 2.149964 1.084069 13 H 3.049854 3.681380 2.797962 2.123735 1.085880 14 H 2.123735 2.797962 3.681380 3.049854 2.188032 15 H 2.149964 3.348078 4.133925 3.521126 2.108065 16 H 2.612934 2.117998 1.066544 2.047425 2.595098 6 7 8 9 10 6 C 0.000000 7 H 4.236792 0.000000 8 H 2.595098 2.631817 0.000000 9 H 3.486664 3.783010 1.830363 0.000000 10 H 2.221353 5.160747 3.005005 2.538584 0.000000 11 H 3.566341 2.538584 3.532938 5.160747 5.420327 12 H 2.108065 4.274144 3.810031 5.183836 4.285886 13 H 2.188032 3.820135 3.634267 4.573629 3.751755 14 H 1.085880 4.573629 2.707629 3.820135 2.752808 15 H 1.084069 5.183836 3.639381 4.274144 2.394859 16 H 2.978424 1.830363 1.927989 2.631817 3.532938 11 12 13 14 15 11 H 0.000000 12 H 2.394859 0.000000 13 H 2.752808 1.742240 0.000000 14 H 3.751755 2.345341 3.054849 0.000000 15 H 4.285886 2.333693 2.345341 1.742240 0.000000 16 H 3.005005 3.639381 2.707629 3.634267 3.810031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189915 -1.669960 0.004134 2 6 0 0.211898 -1.351823 -1.220330 3 6 0 -0.211898 1.351823 -1.220330 4 6 0 0.189915 1.669960 0.004134 5 6 0 -0.189915 0.769600 1.178183 6 6 0 0.189915 -0.769600 1.178183 7 1 0 0.037008 1.891143 -2.115368 8 1 0 0.830751 -0.489018 -1.320844 9 1 0 -0.037008 -1.891143 -2.115368 10 1 0 -0.526262 -2.658577 0.254460 11 1 0 0.526262 2.658577 0.254460 12 1 0 0.283692 1.131835 2.083550 13 1 0 -1.261777 0.860781 1.326280 14 1 0 1.261777 -0.860781 1.326280 15 1 0 -0.283692 -1.131835 2.083550 16 1 0 -0.830751 0.489018 -1.320844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9490957 3.1755114 2.0622184 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.1391350385 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.642084803 A.U. after 12 cycles Convg = 0.2253D-08 -V/T = 2.0016 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 0.016817644 -0.007308497 0.019279183 2 6 -0.017337459 -0.013692179 0.004380216 3 6 -0.002308451 0.021414931 0.006581894 4 6 -0.004629525 0.002517382 -0.026079963 5 6 -0.004762404 -0.002471239 0.000918594 6 6 -0.001109225 0.004779360 0.002357683 7 1 -0.001105185 0.008458530 -0.000642409 8 1 0.004343000 -0.007849810 -0.006149728 9 1 -0.004450219 -0.006274716 0.003742237 10 1 -0.001004690 0.010277465 -0.016345438 11 1 0.006565566 -0.012463429 0.013242556 12 1 0.001952197 0.004867559 -0.000571938 13 1 -0.002220822 -0.001969669 0.000010655 14 1 0.000239072 0.002748690 0.001095130 15 1 -0.001463879 -0.005059515 0.000299464 16 1 0.010474380 0.002025140 -0.002118138 ------------------------------------------------------------------- Cartesian Forces: Max 0.026079963 RMS 0.008771992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012561841 RMS 0.003745984 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.26D-02 DEPred=-3.50D-02 R= 9.33D-01 SS= 1.41D+00 RLast= 7.46D-01 DXNew= 2.4000D+00 2.2368D+00 Trust test= 9.33D-01 RLast= 7.46D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.01033 0.01605 0.01784 0.01802 Eigenvalues --- 0.03144 0.03204 0.03807 0.03880 0.04088 Eigenvalues --- 0.04765 0.05170 0.05216 0.05839 0.10221 Eigenvalues --- 0.10368 0.10552 0.11289 0.11602 0.12262 Eigenvalues --- 0.13786 0.14827 0.14889 0.15930 0.16144 Eigenvalues --- 0.17938 0.20455 0.27139 0.28037 0.28990 Eigenvalues --- 0.33338 0.34733 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37241 0.38163 Eigenvalues --- 0.51224 0.70170 RFO step: Lambda=-2.90619821D-02 EMin= 4.21985289D-03 Quartic linear search produced a step of 0.94510. Iteration 1 RMS(Cart)= 0.07324069 RMS(Int)= 0.02951345 Iteration 2 RMS(Cart)= 0.01967154 RMS(Int)= 0.00335910 Iteration 3 RMS(Cart)= 0.00055646 RMS(Int)= 0.00330593 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00330593 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00330593 ClnCor: largest displacement from symmetrization is 1.34D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50841 -0.00931 0.07708 -0.10676 -0.03096 2.47745 R2 2.88659 0.00215 0.00165 -0.00606 -0.00318 2.88341 R3 2.02928 0.00057 -0.00059 -0.00204 -0.00263 2.02665 R4 2.01548 0.00096 0.02554 -0.02856 -0.00365 2.01182 R5 2.02995 -0.00046 -0.00300 -0.00076 -0.00376 2.02619 R6 4.00244 0.01256 0.19215 0.10748 0.29995 4.30239 R7 2.50841 -0.00931 0.07708 -0.10676 -0.03096 2.47745 R8 2.02995 -0.00046 -0.00300 -0.00076 -0.00376 2.02619 R9 4.00244 0.01256 0.19215 0.10748 0.29995 4.30239 R10 2.01548 0.00096 0.02554 -0.02856 -0.00365 2.01182 R11 2.88659 0.00215 0.00165 -0.00606 -0.00318 2.88341 R12 2.02928 0.00057 -0.00059 -0.00204 -0.00263 2.02665 R13 2.99592 -0.00210 -0.00225 -0.02372 -0.02628 2.96963 R14 2.04859 0.00064 -0.00268 0.00306 0.00038 2.04898 R15 2.05202 -0.00012 0.00062 -0.00161 -0.00099 2.05103 R16 2.05202 -0.00012 0.00062 -0.00161 -0.00099 2.05103 R17 2.04859 0.00064 -0.00268 0.00306 0.00038 2.04898 A1 2.08571 0.00524 0.01982 0.05456 0.06587 2.15158 A2 2.12998 -0.00381 0.03347 -0.02836 -0.00494 2.12504 A3 2.02791 -0.00031 -0.01038 -0.00346 -0.02479 2.00312 A4 2.04482 -0.00225 0.00600 0.00091 0.00246 2.04728 A5 2.18723 -0.00036 -0.00154 -0.01678 -0.01794 2.16929 A6 1.67405 -0.00207 -0.03115 -0.00629 -0.03656 1.63748 A7 2.05114 0.00260 -0.00233 0.01588 0.01351 2.06465 A8 1.13521 -0.00199 -0.05755 -0.02384 -0.08147 1.05373 A9 1.85746 0.00339 0.02729 0.03761 0.06484 1.92230 A10 2.18723 -0.00036 -0.00154 -0.01678 -0.01794 2.16929 A11 1.67405 -0.00207 -0.03115 -0.00629 -0.03656 1.63748 A12 2.04482 -0.00225 0.00600 0.00091 0.00246 2.04728 A13 1.85746 0.00339 0.02729 0.03761 0.06484 1.92230 A14 2.05114 0.00260 -0.00233 0.01588 0.01351 2.06465 A15 1.13521 -0.00199 -0.05755 -0.02384 -0.08147 1.05373 A16 2.08571 0.00524 0.01982 0.05456 0.06587 2.15158 A17 2.12998 -0.00381 0.03347 -0.02836 -0.00494 2.12504 A18 2.02791 -0.00031 -0.01038 -0.00346 -0.02479 2.00312 A19 2.10911 -0.00167 0.02109 -0.02332 0.00018 2.10928 A20 1.91380 -0.00033 -0.01606 -0.00888 -0.02708 1.88672 A21 1.87631 0.00045 0.00269 0.01474 0.01804 1.89435 A22 1.79235 0.00188 -0.00622 0.02868 0.02326 1.81561 A23 1.89443 0.00060 -0.00081 -0.00312 -0.00628 1.88815 A24 1.86427 -0.00091 -0.00342 -0.00740 -0.01053 1.85374 A25 2.10911 -0.00167 0.02109 -0.02332 0.00018 2.10928 A26 1.87631 0.00045 0.00269 0.01474 0.01804 1.89435 A27 1.91380 -0.00033 -0.01606 -0.00888 -0.02708 1.88672 A28 1.89443 0.00060 -0.00081 -0.00312 -0.00628 1.88815 A29 1.79235 0.00188 -0.00622 0.02868 0.02326 1.81561 A30 1.86427 -0.00091 -0.00342 -0.00740 -0.01053 1.85374 A31 1.99654 0.00180 0.05178 0.01675 0.06303 2.05957 A32 1.99654 0.00180 0.05178 0.01675 0.06303 2.05957 D1 0.04832 -0.00256 -0.08919 -0.02802 -0.11873 -0.07041 D2 -3.09129 -0.00205 -0.01728 -0.03404 -0.05190 3.14000 D3 -1.08505 0.00049 -0.00831 0.00231 -0.00572 -1.09077 D4 -2.78327 -0.00684 -0.21640 -0.11452 -0.33487 -3.11815 D5 0.36030 -0.00633 -0.14449 -0.12054 -0.26805 0.09226 D6 2.36654 -0.00379 -0.13551 -0.08419 -0.22186 2.14468 D7 0.98577 0.00230 0.02452 0.03112 0.05497 1.04074 D8 -1.19972 0.00236 0.00662 0.04031 0.04638 -1.15334 D9 3.06295 0.00337 0.01767 0.04562 0.06331 3.12626 D10 -2.44815 0.00564 0.15511 0.10756 0.25942 -2.18872 D11 1.64955 0.00571 0.13721 0.11675 0.25083 1.90038 D12 -0.37097 0.00672 0.14826 0.12206 0.26777 -0.10320 D13 -1.35564 0.00345 0.10897 0.05725 0.16456 -1.19108 D14 1.78413 0.00298 0.04281 0.06275 0.10183 1.88596 D15 0.10394 0.00093 0.03709 0.03542 0.06702 0.17096 D16 1.83897 -0.00370 -0.05489 -0.07322 -0.12751 1.71146 D17 -0.20752 -0.00243 -0.07909 -0.08013 -0.16485 -0.37237 D18 -2.18347 -0.00379 -0.06042 -0.08057 -0.14115 -2.32462 D19 -3.09129 -0.00205 -0.01728 -0.03404 -0.05190 3.14000 D20 0.36030 -0.00633 -0.14449 -0.12054 -0.26805 0.09226 D21 -1.08505 0.00049 -0.00831 0.00231 -0.00572 -1.09077 D22 2.36654 -0.00379 -0.13551 -0.08419 -0.22186 2.14468 D23 0.04832 -0.00256 -0.08919 -0.02802 -0.11873 -0.07041 D24 -2.78327 -0.00684 -0.21640 -0.11452 -0.33487 -3.11815 D25 1.83897 -0.00370 -0.05489 -0.07322 -0.12751 1.71146 D26 -2.18347 -0.00379 -0.06042 -0.08057 -0.14115 -2.32462 D27 -0.20752 -0.00243 -0.07909 -0.08013 -0.16485 -0.37237 D28 -1.35564 0.00345 0.10897 0.05725 0.16456 -1.19108 D29 1.78413 0.00298 0.04281 0.06275 0.10183 1.88596 D30 0.10394 0.00093 0.03709 0.03542 0.06702 0.17096 D31 0.98577 0.00230 0.02452 0.03112 0.05497 1.04074 D32 3.06295 0.00337 0.01767 0.04562 0.06331 3.12626 D33 -1.19972 0.00236 0.00662 0.04031 0.04638 -1.15334 D34 -2.44815 0.00564 0.15511 0.10756 0.25942 -2.18872 D35 -0.37097 0.00672 0.14826 0.12206 0.26777 -0.10320 D36 1.64955 0.00571 0.13721 0.11675 0.25083 1.90038 D37 -0.92382 0.00238 0.01397 0.01122 0.02253 -0.90129 D38 1.25324 0.00222 0.03388 0.01008 0.04241 1.29565 D39 -3.06035 0.00229 0.02684 0.01373 0.03875 -3.02160 D40 -3.06035 0.00229 0.02684 0.01373 0.03875 -3.02160 D41 -0.88328 0.00214 0.04675 0.01258 0.05862 -0.82466 D42 1.08632 0.00221 0.03971 0.01623 0.05496 1.14128 D43 1.25324 0.00222 0.03388 0.01008 0.04241 1.29565 D44 -2.85289 0.00206 0.05379 0.00893 0.06228 -2.79060 D45 -0.88328 0.00214 0.04675 0.01258 0.05862 -0.82466 Item Value Threshold Converged? Maximum Force 0.012562 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.382623 0.001800 NO RMS Displacement 0.088291 0.001200 NO Predicted change in Energy=-2.336400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.483134 -0.975939 0.095942 2 6 0 -2.234258 -1.341648 -0.063153 3 6 0 -1.094012 1.355066 0.080534 4 6 0 -1.866333 1.783883 1.049235 5 6 0 -3.368402 1.520720 1.101199 6 6 0 -3.928869 0.052901 1.130822 7 1 0 -0.037788 1.531582 0.026952 8 1 0 -1.500328 -0.840907 0.523361 9 1 0 -1.903275 -2.063472 -0.783611 10 1 0 -4.282162 -1.446939 -0.442465 11 1 0 -1.494977 2.423001 1.826276 12 1 0 -3.757775 1.969064 2.008404 13 1 0 -3.839587 2.046604 0.276924 14 1 0 -3.755085 -0.356076 2.121042 15 1 0 -5.001863 0.179409 1.039595 16 1 0 -1.541663 0.741789 -0.665720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311009 0.000000 3 C 3.337922 2.931394 0.000000 4 C 3.337578 3.337922 1.311009 0.000000 5 C 2.693884 3.291679 2.498409 1.525833 0.000000 6 C 1.525833 2.498409 3.291679 2.693884 1.571463 7 H 4.261787 3.617741 1.072212 2.110046 3.499588 8 H 2.032840 1.064610 2.276726 2.701856 3.066086 9 H 2.110046 1.072212 3.617741 4.261787 4.306453 10 H 1.072460 2.085396 4.276571 4.301117 3.467688 11 H 4.301117 4.276571 2.085396 1.072460 2.202174 12 H 3.522212 4.192048 3.345042 2.128814 1.084271 13 H 3.048865 3.764703 2.838129 2.135232 1.085356 14 H 2.135232 2.838129 3.764703 3.048865 2.170707 15 H 2.128814 3.345042 4.192048 3.522212 2.114499 16 H 2.701856 2.276726 1.064610 2.032840 2.658141 6 7 8 9 10 6 C 0.000000 7 H 4.306453 0.000000 8 H 2.658141 2.830927 0.000000 9 H 3.499588 4.130553 1.834450 0.000000 10 H 2.202174 5.206405 3.006442 2.481047 0.000000 11 H 3.467688 2.481047 3.514357 5.206405 5.281290 12 H 2.114499 4.237433 3.898378 5.243649 4.236841 13 H 2.170707 3.844660 3.724323 4.665486 3.594195 14 H 1.085356 4.665486 2.805633 3.844660 2.835377 15 H 1.084271 5.243649 3.683516 4.237433 2.315055 16 H 3.066086 1.834450 1.980037 2.830927 3.514357 11 12 13 14 15 11 H 0.000000 12 H 2.315055 0.000000 13 H 2.835377 1.735145 0.000000 14 H 3.594195 2.327868 3.029981 0.000000 15 H 4.236841 2.385207 2.327868 1.735145 0.000000 16 H 3.006442 3.683516 2.805633 3.724323 3.898378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185077 -1.658494 0.001926 2 6 0 0.235363 -1.446676 -1.221638 3 6 0 -0.235363 1.446676 -1.221638 4 6 0 0.185077 1.658494 0.001926 5 6 0 -0.185077 0.763623 1.181061 6 6 0 0.185077 -0.763623 1.181061 7 1 0 0.013262 2.065234 -2.061405 8 1 0 0.810893 -0.567970 -1.394941 9 1 0 -0.013262 -2.065234 -2.061405 10 1 0 -0.751907 -2.531332 0.260825 11 1 0 0.751907 2.531332 0.260825 12 1 0 0.305259 1.152875 2.066328 13 1 0 -1.251606 0.853626 1.361097 14 1 0 1.251606 -0.853626 1.361097 15 1 0 -0.305259 -1.152875 2.066328 16 1 0 -0.810893 0.567970 -1.394941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9068961 3.0567270 2.0146236 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.0960809060 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.665269860 A.U. after 11 cycles Convg = 0.9723D-08 -V/T = 2.0013 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 -0.007259179 0.004864630 0.005185939 2 6 0.000303501 -0.003825328 0.001052257 3 6 0.001361151 0.003170957 -0.001981106 4 6 -0.009202183 0.001606285 0.003999243 5 6 -0.003068860 0.000819995 -0.001166487 6 6 -0.000669961 0.000649725 0.003252691 7 1 -0.000099398 0.003388083 0.000268448 8 1 0.007217157 -0.010457150 0.001779025 9 1 -0.002057726 -0.002540124 0.000935194 10 1 0.000665684 0.000185709 -0.005390258 11 1 0.004246562 -0.002116699 0.002649302 12 1 -0.000076431 0.002718232 -0.000809760 13 1 0.000784384 -0.001155437 -0.001228366 14 1 0.001840664 0.000123538 -0.000236370 15 1 -0.000869255 -0.002346486 0.001337437 16 1 0.006883890 0.004914068 -0.009647189 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457150 RMS 0.003806492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008036726 RMS 0.002153140 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.32D-02 DEPred=-2.34D-02 R= 9.92D-01 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 3.7618D+00 3.5282D+00 Trust test= 9.92D-01 RLast= 1.18D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.01037 0.01413 0.01755 0.01981 Eigenvalues --- 0.02963 0.03174 0.03779 0.03887 0.03990 Eigenvalues --- 0.04120 0.05058 0.05191 0.05777 0.10220 Eigenvalues --- 0.10421 0.10618 0.11579 0.11833 0.12028 Eigenvalues --- 0.14224 0.15412 0.15705 0.16070 0.16306 Eigenvalues --- 0.17776 0.20426 0.27155 0.28008 0.29051 Eigenvalues --- 0.33049 0.34517 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37246 0.38153 Eigenvalues --- 0.51121 0.71750 RFO step: Lambda=-5.93318192D-03 EMin= 4.02635905D-03 Quartic linear search produced a step of 0.36872. Iteration 1 RMS(Cart)= 0.06799668 RMS(Int)= 0.00291198 Iteration 2 RMS(Cart)= 0.00285371 RMS(Int)= 0.00156841 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00156841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156841 ClnCor: largest displacement from symmetrization is 4.55D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47745 0.00804 -0.01142 0.02347 0.01214 2.48959 R2 2.88341 0.00173 -0.00117 -0.00304 -0.00437 2.87903 R3 2.02665 0.00213 -0.00097 0.00619 0.00522 2.03188 R4 2.01182 0.00218 -0.00135 0.01296 0.01265 2.02447 R5 2.02619 0.00045 -0.00139 0.00135 -0.00003 2.02615 R6 4.30239 0.00662 0.11060 0.05757 0.16779 4.47018 R7 2.47745 0.00804 -0.01142 0.02347 0.01214 2.48959 R8 2.02619 0.00045 -0.00139 0.00135 -0.00003 2.02615 R9 4.30239 0.00662 0.11060 0.05757 0.16779 4.47018 R10 2.01182 0.00218 -0.00135 0.01296 0.01265 2.02447 R11 2.88341 0.00173 -0.00117 -0.00304 -0.00437 2.87903 R12 2.02665 0.00213 -0.00097 0.00619 0.00522 2.03188 R13 2.96963 0.00125 -0.00969 -0.00193 -0.01172 2.95792 R14 2.04898 0.00047 0.00014 0.00094 0.00108 2.05006 R15 2.05103 0.00003 -0.00037 -0.00011 -0.00047 2.05055 R16 2.05103 0.00003 -0.00037 -0.00011 -0.00047 2.05055 R17 2.04898 0.00047 0.00014 0.00094 0.00108 2.05006 A1 2.15158 0.00183 0.02429 0.00856 0.02930 2.18088 A2 2.12504 -0.00392 -0.00182 -0.02915 -0.03348 2.09156 A3 2.00312 0.00210 -0.00914 0.01859 0.00698 2.01009 A4 2.04728 0.00014 0.00091 0.02547 0.02600 2.07328 A5 2.16929 -0.00049 -0.00662 -0.01916 -0.02585 2.14344 A6 1.63748 -0.00071 -0.01348 0.01754 0.00371 1.64119 A7 2.06465 0.00047 0.00498 -0.00449 0.00017 2.06482 A8 1.05373 0.00258 -0.03004 0.00853 -0.02291 1.03082 A9 1.92230 0.00033 0.02391 0.00955 0.03564 1.95794 A10 2.16929 -0.00049 -0.00662 -0.01916 -0.02585 2.14344 A11 1.63748 -0.00071 -0.01348 0.01754 0.00371 1.64119 A12 2.04728 0.00014 0.00091 0.02547 0.02600 2.07328 A13 1.92230 0.00033 0.02391 0.00955 0.03564 1.95794 A14 2.06465 0.00047 0.00498 -0.00449 0.00017 2.06482 A15 1.05373 0.00258 -0.03004 0.00853 -0.02291 1.03082 A16 2.15158 0.00183 0.02429 0.00856 0.02930 2.18088 A17 2.12504 -0.00392 -0.00182 -0.02915 -0.03348 2.09156 A18 2.00312 0.00210 -0.00914 0.01859 0.00698 2.01009 A19 2.10928 -0.00094 0.00006 -0.02992 -0.03089 2.07839 A20 1.88672 -0.00069 -0.00998 0.00062 -0.00868 1.87804 A21 1.89435 0.00017 0.00665 0.00231 0.00908 1.90343 A22 1.81561 0.00146 0.00858 0.02009 0.02883 1.84444 A23 1.88815 0.00034 -0.00232 0.00507 0.00295 1.89110 A24 1.85374 -0.00028 -0.00388 0.00641 0.00231 1.85604 A25 2.10928 -0.00094 0.00006 -0.02992 -0.03089 2.07839 A26 1.89435 0.00017 0.00665 0.00231 0.00908 1.90343 A27 1.88672 -0.00069 -0.00998 0.00062 -0.00868 1.87804 A28 1.88815 0.00034 -0.00232 0.00507 0.00295 1.89110 A29 1.81561 0.00146 0.00858 0.02009 0.02883 1.84444 A30 1.85374 -0.00028 -0.00388 0.00641 0.00231 1.85604 A31 2.05957 -0.00294 0.02324 -0.02453 -0.00620 2.05337 A32 2.05957 -0.00294 0.02324 -0.02453 -0.00620 2.05337 D1 -0.07041 0.00073 -0.04378 0.00101 -0.04410 -0.11450 D2 3.14000 -0.00144 -0.01914 -0.03074 -0.05007 3.08992 D3 -1.09077 -0.00180 -0.00211 -0.01263 -0.01297 -1.10373 D4 -3.11815 0.00053 -0.12347 0.02723 -0.09740 3.06764 D5 0.09226 -0.00164 -0.09883 -0.00452 -0.10338 -0.01112 D6 2.14468 -0.00200 -0.08181 0.01359 -0.06627 2.07841 D7 1.04074 0.00122 0.02027 0.07593 0.09584 1.13658 D8 -1.15334 0.00136 0.01710 0.09160 0.10858 -1.04476 D9 3.12626 0.00196 0.02334 0.08257 0.10576 -3.05116 D10 -2.18872 0.00111 0.09566 0.04904 0.14485 -2.04387 D11 1.90038 0.00125 0.09249 0.06471 0.15759 2.05796 D12 -0.10320 0.00184 0.09873 0.05568 0.15477 0.05157 D13 -1.19108 0.00027 0.06068 0.03429 0.09412 -1.09696 D14 1.88596 0.00227 0.03755 0.06338 0.09870 1.98465 D15 0.17096 0.00091 0.02471 0.04538 0.06482 0.23578 D16 1.71146 -0.00227 -0.04701 -0.08830 -0.13505 1.57641 D17 -0.37237 -0.00224 -0.06079 -0.10539 -0.16959 -0.54196 D18 -2.32462 -0.00306 -0.05204 -0.09714 -0.14851 -2.47313 D19 3.14000 -0.00144 -0.01914 -0.03074 -0.05007 3.08992 D20 0.09226 -0.00164 -0.09883 -0.00452 -0.10338 -0.01112 D21 -1.09077 -0.00180 -0.00211 -0.01263 -0.01297 -1.10373 D22 2.14468 -0.00200 -0.08181 0.01359 -0.06627 2.07841 D23 -0.07041 0.00073 -0.04378 0.00101 -0.04410 -0.11450 D24 -3.11815 0.00053 -0.12347 0.02723 -0.09740 3.06764 D25 1.71146 -0.00227 -0.04701 -0.08830 -0.13505 1.57641 D26 -2.32462 -0.00306 -0.05204 -0.09714 -0.14851 -2.47313 D27 -0.37237 -0.00224 -0.06079 -0.10539 -0.16959 -0.54196 D28 -1.19108 0.00027 0.06068 0.03429 0.09412 -1.09696 D29 1.88596 0.00227 0.03755 0.06338 0.09870 1.98465 D30 0.17096 0.00091 0.02471 0.04538 0.06482 0.23578 D31 1.04074 0.00122 0.02027 0.07593 0.09584 1.13658 D32 3.12626 0.00196 0.02334 0.08257 0.10576 -3.05116 D33 -1.15334 0.00136 0.01710 0.09160 0.10858 -1.04476 D34 -2.18872 0.00111 0.09566 0.04904 0.14485 -2.04387 D35 -0.10320 0.00184 0.09873 0.05568 0.15477 0.05157 D36 1.90038 0.00125 0.09249 0.06471 0.15759 2.05796 D37 -0.90129 -0.00042 0.00831 -0.11569 -0.10722 -1.00851 D38 1.29565 -0.00063 0.01564 -0.13250 -0.11688 1.17876 D39 -3.02160 -0.00014 0.01429 -0.11395 -0.09937 -3.12097 D40 -3.02160 -0.00014 0.01429 -0.11395 -0.09937 -3.12097 D41 -0.82466 -0.00035 0.02162 -0.13076 -0.10903 -0.93369 D42 1.14128 0.00015 0.02026 -0.11222 -0.09152 1.04976 D43 1.29565 -0.00063 0.01564 -0.13250 -0.11688 1.17876 D44 -2.79060 -0.00085 0.02297 -0.14931 -0.12654 -2.91714 D45 -0.82466 -0.00035 0.02162 -0.13076 -0.10903 -0.93369 Item Value Threshold Converged? Maximum Force 0.008037 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.200511 0.001800 NO RMS Displacement 0.068259 0.001200 NO Predicted change in Energy=-5.546818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.491824 -0.959175 0.115916 2 6 0 -2.257373 -1.376974 -0.076983 3 6 0 -1.072960 1.391202 0.095515 4 6 0 -1.893697 1.781292 1.049379 5 6 0 -3.395539 1.525825 1.067206 6 6 0 -3.915616 0.053254 1.172562 7 1 0 -0.027626 1.629691 0.095009 8 1 0 -1.463486 -0.911386 0.471341 9 1 0 -2.004003 -2.125979 -0.801134 10 1 0 -4.292893 -1.366630 -0.474318 11 1 0 -1.517711 2.355846 1.876802 12 1 0 -3.806315 2.044057 1.927199 13 1 0 -3.843389 1.984511 0.191709 14 1 0 -3.658294 -0.330537 2.154370 15 1 0 -4.997950 0.121959 1.145701 16 1 0 -1.450835 0.762082 -0.684937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317435 0.000000 3 C 3.372772 3.015856 0.000000 4 C 3.306890 3.372772 1.317435 0.000000 5 C 2.662601 3.321270 2.521247 1.523520 0.000000 6 C 1.523520 2.521247 3.321270 2.662601 1.565262 7 H 4.324735 3.747184 1.072194 2.101434 3.506964 8 H 2.059798 1.071302 2.365517 2.787423 3.166683 9 H 2.101434 1.072194 3.747184 4.324735 4.331598 10 H 1.075224 2.073963 4.277653 4.241132 3.398210 11 H 4.241132 4.277653 2.073963 1.075224 2.206948 12 H 3.521229 4.256691 3.354477 2.120783 1.084845 13 H 2.965574 3.726557 2.834881 2.139671 1.085107 14 H 2.139671 2.834881 3.726557 2.965574 2.167267 15 H 2.120783 3.354477 4.256691 3.521229 2.131835 16 H 2.787423 2.365517 1.071302 2.059798 2.726753 6 7 8 9 10 6 C 0.000000 7 H 4.331598 0.000000 8 H 2.726753 2.942854 0.000000 9 H 3.506964 4.337534 1.840269 0.000000 10 H 2.206948 5.243527 3.017791 2.433606 0.000000 11 H 3.398210 2.433606 3.557115 5.243527 5.204443 12 H 2.131835 4.219847 4.042649 5.299182 4.199622 13 H 2.167267 3.833444 3.758771 4.611422 3.446127 14 H 1.085107 4.611422 2.826156 3.833444 2.895894 15 H 1.084845 5.299182 3.743661 4.219847 2.310294 16 H 3.166683 1.840269 2.034118 2.942854 3.557115 11 12 13 14 15 11 H 0.000000 12 H 2.310294 0.000000 13 H 2.895894 1.736907 0.000000 14 H 3.446127 2.390023 3.040682 0.000000 15 H 4.199622 2.392738 2.390023 1.736907 0.000000 16 H 3.017791 3.743661 2.826156 3.758771 4.042649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182944 -1.643293 0.016909 2 6 0 0.222850 -1.491370 -1.227232 3 6 0 -0.222850 1.491370 -1.227232 4 6 0 0.182944 1.643293 0.016909 5 6 0 -0.222850 0.750233 1.182622 6 6 0 0.222850 -0.750233 1.182622 7 1 0 0.047995 2.168236 -2.013423 8 1 0 0.801720 -0.625822 -1.479071 9 1 0 -0.047995 -2.168236 -2.013423 10 1 0 -0.821632 -2.469104 0.274240 11 1 0 0.821632 2.469104 0.274240 12 1 0 0.195401 1.180304 2.086500 13 1 0 -1.301205 0.786321 1.297961 14 1 0 1.301205 -0.786321 1.297961 15 1 0 -0.195401 -1.180304 2.086500 16 1 0 -0.801720 0.625822 -1.479071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8643120 3.0145860 1.9976078 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.2935414825 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) = -231.672089297 A.U. after 11 cycles Convg = 0.5384D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479570 0.002313631 -0.001702735 2 6 -0.003318423 0.002217271 0.004354914 3 6 -0.005713743 0.001333249 0.000684894 4 6 -0.000119326 -0.002078207 0.002036909 5 6 -0.002078481 0.000646086 -0.002764173 6 6 0.001000501 -0.000222335 0.003365668 7 1 0.000644783 -0.000100095 0.000762385 8 1 0.001816491 -0.012243365 0.002043699 9 1 -0.000291776 -0.000038671 -0.000959357 10 1 0.000067818 -0.001164720 -0.000206658 11 1 0.000806717 0.000820943 -0.000281318 12 1 -0.001021831 0.000542732 -0.000918022 13 1 0.001175383 -0.001066721 -0.001054849 14 1 0.001803455 -0.000104252 -0.000607296 15 1 0.000035475 -0.000154998 0.001468393 16 1 0.005672528 0.009299453 -0.006222455 ------------------------------------------------------------------- Cartesian Forces: Max 0.012243365 RMS 0.003036957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005254357 RMS 0.001376442 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.82D-03 DEPred=-5.55D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 7.90D-01 DXNew= 5.0454D+00 2.3702D+00 Trust test= 1.23D+00 RLast= 7.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.01053 0.01256 0.01747 0.02033 Eigenvalues --- 0.03165 0.03249 0.03879 0.03881 0.03937 Eigenvalues --- 0.04178 0.05064 0.05198 0.05858 0.09477 Eigenvalues --- 0.10168 0.10319 0.11425 0.11704 0.11821 Eigenvalues --- 0.14237 0.14762 0.15833 0.15981 0.16014 Eigenvalues --- 0.17808 0.20166 0.27205 0.27998 0.29014 Eigenvalues --- 0.32804 0.34863 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37248 0.38184 Eigenvalues --- 0.51005 0.73341 RFO step: Lambda=-4.73602553D-03 EMin= 3.09416940D-03 Quartic linear search produced a step of 1.00922. Iteration 1 RMS(Cart)= 0.10937334 RMS(Int)= 0.01774249 Iteration 2 RMS(Cart)= 0.01884042 RMS(Int)= 0.00390849 Iteration 3 RMS(Cart)= 0.00027365 RMS(Int)= 0.00390197 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00390197 ClnCor: largest displacement from symmetrization is 8.24D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48959 -0.00064 0.01226 -0.00585 0.00728 2.49687 R2 2.87903 0.00019 -0.00441 -0.00495 -0.01197 2.86706 R3 2.03188 0.00050 0.00527 -0.00117 0.00410 2.03598 R4 2.02447 -0.00199 0.01276 -0.01062 0.00651 2.03098 R5 2.02615 0.00061 -0.00003 0.00220 0.00216 2.02831 R6 4.47018 0.00525 0.16934 0.04685 0.21595 4.68613 R7 2.48959 -0.00064 0.01226 -0.00585 0.00728 2.49687 R8 2.02615 0.00061 -0.00003 0.00220 0.00216 2.02831 R9 4.47018 0.00525 0.16934 0.04685 0.21595 4.68613 R10 2.02447 -0.00199 0.01276 -0.01062 0.00651 2.03098 R11 2.87903 0.00019 -0.00441 -0.00495 -0.01197 2.86706 R12 2.03188 0.00050 0.00527 -0.00117 0.00410 2.03598 R13 2.95792 -0.00053 -0.01183 -0.01211 -0.02563 2.93229 R14 2.05006 -0.00008 0.00109 -0.00113 -0.00004 2.05002 R15 2.05055 -0.00008 -0.00048 -0.00011 -0.00059 2.04997 R16 2.05055 -0.00008 -0.00048 -0.00011 -0.00059 2.04997 R17 2.05006 -0.00008 0.00109 -0.00113 -0.00004 2.05002 A1 2.18088 0.00030 0.02957 -0.01189 0.01144 2.19232 A2 2.09156 -0.00103 -0.03379 0.01379 -0.01770 2.07387 A3 2.01009 0.00072 0.00704 -0.00246 0.00690 2.01699 A4 2.07328 0.00141 0.02624 0.00796 0.03553 2.10881 A5 2.14344 -0.00052 -0.02609 -0.00291 -0.02972 2.11372 A6 1.64119 -0.00007 0.00375 0.02248 0.02197 1.66316 A7 2.06482 -0.00079 0.00017 -0.00377 -0.00471 2.06011 A8 1.03082 0.00294 -0.02313 0.00871 -0.01777 1.01305 A9 1.95794 -0.00065 0.03596 -0.01097 0.03191 1.98985 A10 2.14344 -0.00052 -0.02609 -0.00291 -0.02972 2.11372 A11 1.64119 -0.00007 0.00375 0.02248 0.02197 1.66316 A12 2.07328 0.00141 0.02624 0.00796 0.03553 2.10881 A13 1.95794 -0.00065 0.03596 -0.01097 0.03191 1.98985 A14 2.06482 -0.00079 0.00017 -0.00377 -0.00471 2.06011 A15 1.03082 0.00294 -0.02313 0.00871 -0.01777 1.01305 A16 2.18088 0.00030 0.02957 -0.01189 0.01144 2.19232 A17 2.09156 -0.00103 -0.03379 0.01379 -0.01770 2.07387 A18 2.01009 0.00072 0.00704 -0.00246 0.00690 2.01699 A19 2.07839 -0.00090 -0.03118 -0.02711 -0.07031 2.00808 A20 1.87804 0.00023 -0.00876 0.00945 0.00592 1.88397 A21 1.90343 0.00035 0.00916 0.01100 0.02229 1.92572 A22 1.84444 -0.00023 0.02910 -0.00673 0.02533 1.86977 A23 1.89110 0.00058 0.00298 0.00791 0.01408 1.90518 A24 1.85604 0.00003 0.00233 0.00852 0.00890 1.86494 A25 2.07839 -0.00090 -0.03118 -0.02711 -0.07031 2.00808 A26 1.90343 0.00035 0.00916 0.01100 0.02229 1.92572 A27 1.87804 0.00023 -0.00876 0.00945 0.00592 1.88397 A28 1.89110 0.00058 0.00298 0.00791 0.01408 1.90518 A29 1.84444 -0.00023 0.02910 -0.00673 0.02533 1.86977 A30 1.85604 0.00003 0.00233 0.00852 0.00890 1.86494 A31 2.05337 -0.00326 -0.00626 -0.01750 -0.03234 2.02103 A32 2.05337 -0.00326 -0.00626 -0.01750 -0.03234 2.02103 D1 -0.11450 0.00206 -0.04450 0.04343 -0.00261 -0.11711 D2 3.08992 0.00016 -0.05053 0.01933 -0.02890 3.06102 D3 -1.10373 -0.00095 -0.01308 0.02167 0.01470 -1.08904 D4 3.06764 0.00265 -0.09830 0.06106 -0.03983 3.02781 D5 -0.01112 0.00075 -0.10433 0.03697 -0.06613 -0.07725 D6 2.07841 -0.00037 -0.06688 0.03930 -0.02253 2.05588 D7 1.13658 0.00160 0.09673 0.06879 0.16275 1.29934 D8 -1.04476 0.00120 0.10958 0.06956 0.17940 -0.86537 D9 -3.05116 0.00086 0.10674 0.04894 0.15380 -2.89736 D10 -2.04387 0.00100 0.14619 0.05224 0.19839 -1.84549 D11 2.05796 0.00061 0.15904 0.05301 0.21503 2.27299 D12 0.05157 0.00027 0.15620 0.03239 0.18944 0.24101 D13 -1.09696 -0.00080 0.09499 -0.01697 0.07827 -1.01869 D14 1.98465 0.00102 0.09961 0.00604 0.10281 2.08746 D15 0.23578 0.00014 0.06542 0.01395 0.06813 0.30392 D16 1.57641 -0.00074 -0.13629 -0.05215 -0.18690 1.38951 D17 -0.54196 -0.00164 -0.17115 -0.04442 -0.22021 -0.76217 D18 -2.47313 -0.00164 -0.14988 -0.04712 -0.19463 -2.66775 D19 3.08992 0.00016 -0.05053 0.01933 -0.02890 3.06102 D20 -0.01112 0.00075 -0.10433 0.03697 -0.06613 -0.07725 D21 -1.10373 -0.00095 -0.01308 0.02167 0.01470 -1.08904 D22 2.07841 -0.00037 -0.06688 0.03930 -0.02253 2.05588 D23 -0.11450 0.00206 -0.04450 0.04343 -0.00261 -0.11711 D24 3.06764 0.00265 -0.09830 0.06106 -0.03983 3.02781 D25 1.57641 -0.00074 -0.13629 -0.05215 -0.18690 1.38951 D26 -2.47313 -0.00164 -0.14988 -0.04712 -0.19463 -2.66775 D27 -0.54196 -0.00164 -0.17115 -0.04442 -0.22021 -0.76217 D28 -1.09696 -0.00080 0.09499 -0.01697 0.07827 -1.01869 D29 1.98465 0.00102 0.09961 0.00604 0.10281 2.08746 D30 0.23578 0.00014 0.06542 0.01395 0.06813 0.30392 D31 1.13658 0.00160 0.09673 0.06879 0.16275 1.29934 D32 -3.05116 0.00086 0.10674 0.04894 0.15380 -2.89736 D33 -1.04476 0.00120 0.10958 0.06956 0.17940 -0.86537 D34 -2.04387 0.00100 0.14619 0.05224 0.19839 -1.84549 D35 0.05157 0.00027 0.15620 0.03239 0.18944 0.24101 D36 2.05796 0.00061 0.15904 0.05301 0.21503 2.27299 D37 -1.00851 -0.00141 -0.10821 -0.14526 -0.24974 -1.25825 D38 1.17876 -0.00112 -0.11796 -0.14436 -0.26152 0.91725 D39 -3.12097 -0.00093 -0.10029 -0.13429 -0.23161 2.93060 D40 -3.12097 -0.00093 -0.10029 -0.13429 -0.23161 2.93060 D41 -0.93369 -0.00064 -0.11004 -0.13339 -0.24339 -1.17708 D42 1.04976 -0.00045 -0.09237 -0.12332 -0.21348 0.83627 D43 1.17876 -0.00112 -0.11796 -0.14436 -0.26152 0.91725 D44 -2.91714 -0.00082 -0.12771 -0.14346 -0.27329 3.09275 D45 -0.93369 -0.00064 -0.11004 -0.13339 -0.24339 -1.17708 Item Value Threshold Converged? Maximum Force 0.005254 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.425305 0.001800 NO RMS Displacement 0.121677 0.001200 NO Predicted change in Energy=-4.808699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516250 -0.927934 0.139396 2 6 0 -2.310010 -1.397173 -0.126312 3 6 0 -1.043752 1.420612 0.157917 4 6 0 -1.937228 1.776765 1.063817 5 6 0 -3.430071 1.518966 0.981306 6 6 0 -3.859124 0.051481 1.246209 7 1 0 -0.013033 1.704154 0.254224 8 1 0 -1.445559 -1.015772 0.385882 9 1 0 -2.159833 -2.144922 -0.881541 10 1 0 -4.345743 -1.255274 -0.465224 11 1 0 -1.603614 2.299034 1.945131 12 1 0 -3.917400 2.134461 1.729988 13 1 0 -3.814234 1.833630 0.016844 14 1 0 -3.433623 -0.279434 2.187605 15 1 0 -4.936776 0.051175 1.370762 16 1 0 -1.323258 0.809270 -0.680668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321288 0.000000 3 C 3.410170 3.102274 0.000000 4 C 3.265466 3.410170 1.321288 0.000000 5 C 2.589123 3.314396 2.526294 1.517185 0.000000 6 C 1.517185 2.526294 3.314396 2.589123 1.551699 7 H 4.383333 3.878033 1.073337 2.088837 3.498441 8 H 2.087160 1.074749 2.479795 2.915407 3.273792 9 H 2.088837 1.073337 3.878033 4.383333 4.302067 10 H 1.077393 2.068624 4.295558 4.163193 3.259956 11 H 4.163193 4.295558 2.068624 1.077393 2.207580 12 H 3.474071 4.301394 3.352438 2.119625 1.084826 13 H 2.780297 3.566689 2.804649 2.150009 1.084796 14 H 2.150009 2.804649 3.566689 2.780297 2.165504 15 H 2.119625 3.352438 4.301394 3.474071 2.139216 16 H 2.915407 2.479795 1.074749 2.087160 2.775696 6 7 8 9 10 6 C 0.000000 7 H 4.302067 0.000000 8 H 2.775696 3.076924 0.000000 9 H 3.498441 4.551275 1.841610 0.000000 10 H 2.207580 5.296055 3.031965 2.396455 0.000000 11 H 3.259956 2.396455 3.666630 5.296055 5.095310 12 H 2.139216 4.196084 4.223812 5.312461 4.061125 13 H 2.165504 3.810806 3.723695 4.401479 3.171155 14 H 1.084796 4.401479 2.782229 3.810806 2.970140 15 H 1.084826 5.312461 3.781133 4.196084 2.329587 16 H 3.273792 1.841610 2.117372 3.076924 3.666630 11 12 13 14 15 11 H 0.000000 12 H 2.329587 0.000000 13 H 2.970140 1.742413 0.000000 14 H 3.171155 2.504065 3.053212 0.000000 15 H 4.061125 2.346966 2.504065 1.742413 0.000000 16 H 3.031965 3.781133 2.782229 3.723695 4.223812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085345 -1.630501 0.048911 2 6 0 0.419016 -1.493470 -1.222185 3 6 0 -0.419016 1.493470 -1.222185 4 6 0 -0.085345 1.630501 0.048911 5 6 0 -0.419016 0.652969 1.160192 6 6 0 0.419016 -0.652969 1.160192 7 1 0 -0.208879 2.266031 -1.937060 8 1 0 0.879544 -0.589253 -1.576292 9 1 0 0.208879 -2.266031 -1.937060 10 1 0 -0.469211 -2.504074 0.349100 11 1 0 0.469211 2.504074 0.349100 12 1 0 -0.237297 1.149240 2.107578 13 1 0 -1.473449 0.399342 1.135167 14 1 0 1.473449 -0.399342 1.135167 15 1 0 0.237297 -1.149240 2.107578 16 1 0 -0.879544 0.589253 -1.576292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9086037 2.9829244 2.0084575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.4597770246 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) = -231.678010613 A.U. after 13 cycles Convg = 0.1785D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003915415 -0.001774738 -0.003263955 2 6 -0.005858669 0.001468323 0.004149252 3 6 -0.006081093 0.003225164 0.002512948 4 6 0.004863381 -0.001676182 -0.001634476 5 6 -0.000678464 0.001961427 -0.000192288 6 6 -0.001152804 -0.001241561 0.001214107 7 1 0.001174889 -0.003491544 0.000575800 8 1 -0.002492146 -0.010803019 0.002468694 9 1 0.001862372 0.002297606 -0.002270544 10 1 0.000039123 -0.001741966 0.002385808 11 1 -0.000867788 0.002067712 -0.001923426 12 1 -0.000408123 0.000710898 -0.000730683 13 1 0.001396777 -0.001188365 -0.000141900 14 1 0.001254338 0.000146220 -0.001337381 15 1 0.000026281 -0.000560797 0.000943745 16 1 0.003006513 0.010600823 -0.002755702 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803019 RMS 0.003184630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005246026 RMS 0.001548135 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.92D-03 DEPred=-4.81D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 5.0454D+00 3.5132D+00 Trust test= 1.23D+00 RLast= 1.17D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.01062 0.01368 0.01761 0.02048 Eigenvalues --- 0.03142 0.03335 0.03800 0.03854 0.03990 Eigenvalues --- 0.04739 0.05237 0.05238 0.06320 0.08375 Eigenvalues --- 0.09522 0.09677 0.10965 0.11585 0.11778 Eigenvalues --- 0.13922 0.13927 0.15810 0.15957 0.16000 Eigenvalues --- 0.17443 0.19686 0.27373 0.28012 0.28971 Eigenvalues --- 0.32596 0.34371 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37271 0.38208 Eigenvalues --- 0.50812 0.73861 RFO step: Lambda=-2.57250296D-03 EMin= 2.53512316D-03 Quartic linear search produced a step of 0.52228. Iteration 1 RMS(Cart)= 0.09357177 RMS(Int)= 0.00602553 Iteration 2 RMS(Cart)= 0.00618755 RMS(Int)= 0.00292602 Iteration 3 RMS(Cart)= 0.00002890 RMS(Int)= 0.00292588 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00292588 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49687 -0.00525 0.00380 -0.00491 -0.00089 2.49598 R2 2.86706 0.00040 -0.00625 0.00355 -0.00433 2.86274 R3 2.03598 -0.00084 0.00214 -0.00274 -0.00060 2.03538 R4 2.03098 -0.00305 0.00340 -0.00729 -0.00126 2.02972 R5 2.02831 0.00026 0.00113 0.00047 0.00160 2.02991 R6 4.68613 0.00496 0.11279 0.06660 0.17962 4.86575 R7 2.49687 -0.00525 0.00380 -0.00491 -0.00089 2.49598 R8 2.02831 0.00026 0.00113 0.00047 0.00160 2.02991 R9 4.68613 0.00496 0.11279 0.06660 0.17962 4.86575 R10 2.03098 -0.00305 0.00340 -0.00729 -0.00126 2.02972 R11 2.86706 0.00040 -0.00625 0.00355 -0.00433 2.86274 R12 2.03598 -0.00084 0.00214 -0.00274 -0.00060 2.03538 R13 2.93229 0.00297 -0.01339 0.01652 0.00151 2.93380 R14 2.05002 0.00008 -0.00002 0.00047 0.00045 2.05047 R15 2.04997 -0.00071 -0.00031 -0.00247 -0.00277 2.04719 R16 2.04997 -0.00071 -0.00031 -0.00247 -0.00277 2.04719 R17 2.05002 0.00008 -0.00002 0.00047 0.00045 2.05047 A1 2.19232 -0.00011 0.00598 -0.00391 -0.00311 2.18922 A2 2.07387 0.00032 -0.00924 0.00697 0.00001 2.07388 A3 2.01699 -0.00021 0.00360 -0.00304 0.00287 2.01986 A4 2.10881 0.00129 0.01855 -0.00743 0.01095 2.11975 A5 2.11372 0.00043 -0.01552 0.00964 -0.00555 2.10816 A6 1.66316 0.00039 0.01147 0.00821 0.01434 1.67750 A7 2.06011 -0.00170 -0.00246 -0.00214 -0.00507 2.05504 A8 1.01305 0.00188 -0.00928 0.00748 -0.00234 1.01071 A9 1.98985 -0.00154 0.01667 -0.02009 0.00090 1.99075 A10 2.11372 0.00043 -0.01552 0.00964 -0.00555 2.10816 A11 1.66316 0.00039 0.01147 0.00821 0.01434 1.67750 A12 2.10881 0.00129 0.01855 -0.00743 0.01095 2.11975 A13 1.98985 -0.00154 0.01667 -0.02009 0.00090 1.99075 A14 2.06011 -0.00170 -0.00246 -0.00214 -0.00507 2.05504 A15 1.01305 0.00188 -0.00928 0.00748 -0.00234 1.01071 A16 2.19232 -0.00011 0.00598 -0.00391 -0.00311 2.18922 A17 2.07387 0.00032 -0.00924 0.00697 0.00001 2.07388 A18 2.01699 -0.00021 0.00360 -0.00304 0.00287 2.01986 A19 2.00808 -0.00072 -0.03672 -0.00703 -0.05464 1.95344 A20 1.88397 -0.00010 0.00309 -0.00129 0.00612 1.89008 A21 1.92572 0.00017 0.01164 -0.00344 0.01045 1.93616 A22 1.86977 0.00058 0.01323 0.01615 0.03340 1.90317 A23 1.90518 0.00006 0.00735 -0.00636 0.00244 1.90762 A24 1.86494 0.00006 0.00465 0.00346 0.00625 1.87119 A25 2.00808 -0.00072 -0.03672 -0.00703 -0.05464 1.95344 A26 1.92572 0.00017 0.01164 -0.00344 0.01045 1.93616 A27 1.88397 -0.00010 0.00309 -0.00129 0.00612 1.89008 A28 1.90518 0.00006 0.00735 -0.00636 0.00244 1.90762 A29 1.86977 0.00058 0.01323 0.01615 0.03340 1.90317 A30 1.86494 0.00006 0.00465 0.00346 0.00625 1.87119 A31 2.02103 -0.00188 -0.01689 -0.00505 -0.02629 1.99474 A32 2.02103 -0.00188 -0.01689 -0.00505 -0.02629 1.99474 D1 -0.11711 0.00246 -0.00136 0.04755 0.04562 -0.07149 D2 3.06102 0.00178 -0.01509 0.04536 0.03264 3.09366 D3 -1.08904 0.00033 0.00768 0.03096 0.04210 -1.04693 D4 3.02781 0.00285 -0.02080 0.04139 0.01807 3.04588 D5 -0.07725 0.00216 -0.03454 0.03919 0.00509 -0.07216 D6 2.05588 0.00072 -0.01177 0.02480 0.01456 2.07044 D7 1.29934 0.00043 0.08500 0.00934 0.09033 1.38967 D8 -0.86537 0.00076 0.09369 0.02604 0.11925 -0.74611 D9 -2.89736 0.00065 0.08033 0.02452 0.10229 -2.79507 D10 -1.84549 0.00006 0.10361 0.01534 0.11712 -1.72837 D11 2.27299 0.00039 0.11231 0.03204 0.14604 2.41904 D12 0.24101 0.00028 0.09894 0.03052 0.12908 0.37008 D13 -1.01869 -0.00157 0.04088 -0.02980 0.01271 -1.00598 D14 2.08746 -0.00086 0.05369 -0.02743 0.02528 2.11274 D15 0.30392 -0.00060 0.03558 -0.00654 0.02245 0.32637 D16 1.38951 0.00012 -0.09762 -0.01398 -0.11024 1.27927 D17 -0.76217 -0.00063 -0.11501 0.00292 -0.11443 -0.87660 D18 -2.66775 0.00017 -0.10165 -0.00657 -0.10726 -2.77501 D19 3.06102 0.00178 -0.01509 0.04536 0.03264 3.09366 D20 -0.07725 0.00216 -0.03454 0.03919 0.00509 -0.07216 D21 -1.08904 0.00033 0.00768 0.03096 0.04210 -1.04693 D22 2.05588 0.00072 -0.01177 0.02480 0.01456 2.07044 D23 -0.11711 0.00246 -0.00136 0.04755 0.04562 -0.07149 D24 3.02781 0.00285 -0.02080 0.04139 0.01807 3.04588 D25 1.38951 0.00012 -0.09762 -0.01398 -0.11024 1.27927 D26 -2.66775 0.00017 -0.10165 -0.00657 -0.10726 -2.77501 D27 -0.76217 -0.00063 -0.11501 0.00292 -0.11443 -0.87660 D28 -1.01869 -0.00157 0.04088 -0.02980 0.01271 -1.00598 D29 2.08746 -0.00086 0.05369 -0.02743 0.02528 2.11274 D30 0.30392 -0.00060 0.03558 -0.00654 0.02245 0.32637 D31 1.29934 0.00043 0.08500 0.00934 0.09033 1.38967 D32 -2.89736 0.00065 0.08033 0.02452 0.10229 -2.79507 D33 -0.86537 0.00076 0.09369 0.02604 0.11925 -0.74611 D34 -1.84549 0.00006 0.10361 0.01534 0.11712 -1.72837 D35 0.24101 0.00028 0.09894 0.03052 0.12908 0.37008 D36 2.27299 0.00039 0.11231 0.03204 0.14604 2.41904 D37 -1.25825 -0.00054 -0.13043 -0.05355 -0.18152 -1.43977 D38 0.91725 -0.00080 -0.13658 -0.06851 -0.20504 0.71221 D39 2.93060 -0.00039 -0.12097 -0.05910 -0.17798 2.75262 D40 2.93060 -0.00039 -0.12097 -0.05910 -0.17798 2.75262 D41 -1.17708 -0.00065 -0.12712 -0.07406 -0.20150 -1.37858 D42 0.83627 -0.00023 -0.11150 -0.06465 -0.17445 0.66183 D43 0.91725 -0.00080 -0.13658 -0.06851 -0.20504 0.71221 D44 3.09275 -0.00106 -0.14274 -0.08347 -0.22856 2.86419 D45 -1.17708 -0.00065 -0.12712 -0.07406 -0.20150 -1.37858 Item Value Threshold Converged? Maximum Force 0.005246 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.339397 0.001800 NO RMS Displacement 0.095327 0.001200 NO Predicted change in Energy=-2.672775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.542420 -0.916693 0.158498 2 6 0 -2.360726 -1.407088 -0.169637 3 6 0 -1.023931 1.442671 0.218480 4 6 0 -1.967334 1.787647 1.076117 5 6 0 -3.447375 1.508890 0.912771 6 6 0 -3.807850 0.048203 1.295789 7 1 0 0.000623 1.717116 0.388295 8 1 0 -1.464369 -1.091725 0.331103 9 1 0 -2.263878 -2.122353 -0.965177 10 1 0 -4.401292 -1.194494 -0.429089 11 1 0 -1.683964 2.291675 1.984824 12 1 0 -3.995168 2.189193 1.556568 13 1 0 -3.767690 1.701869 -0.103967 14 1 0 -3.254022 -0.236570 2.182231 15 1 0 -4.862443 -0.002206 1.546098 16 1 0 -1.247672 0.862905 -0.657569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320818 0.000000 3 C 3.451519 3.171558 0.000000 4 C 3.261346 3.451519 1.320818 0.000000 5 C 2.541932 3.294745 2.521807 1.514896 0.000000 6 C 1.514896 2.521807 3.294745 2.541932 1.552499 7 H 4.420737 3.955744 1.074183 2.085889 3.493870 8 H 2.092541 1.074081 2.574846 3.016422 3.321724 9 H 2.085889 1.074183 3.955744 4.420737 4.255971 10 H 1.077076 2.067951 4.333654 4.133153 3.165254 11 H 4.133153 4.333654 2.067951 1.077076 2.207186 12 H 3.436002 4.310965 3.343057 2.122306 1.085064 13 H 2.641308 3.413133 2.774774 2.154353 1.083328 14 H 2.154353 2.774774 3.413133 2.641308 2.166921 15 H 2.122306 3.343057 4.310965 3.436002 2.164933 16 H 3.016422 2.574846 1.074081 2.092541 2.778841 6 7 8 9 10 6 C 0.000000 7 H 4.255971 0.000000 8 H 2.778841 3.168448 0.000000 9 H 3.493870 4.658474 1.838954 0.000000 10 H 2.207186 5.340641 3.035453 2.390995 0.000000 11 H 3.165254 2.390995 3.772322 5.340641 5.036291 12 H 2.164933 4.189758 4.321011 5.286397 3.944250 13 H 2.166921 3.800360 3.646744 4.198549 2.982629 14 H 1.083328 4.198549 2.713084 3.800360 3.008793 15 H 1.085064 5.286397 3.769639 4.189758 2.352780 16 H 3.321724 1.838954 2.201137 3.168448 3.772322 11 12 13 14 15 11 H 0.000000 12 H 2.352780 0.000000 13 H 3.008793 1.745454 0.000000 14 H 2.982629 2.612485 3.041070 0.000000 15 H 3.944250 2.356800 2.612485 1.745454 0.000000 16 H 3.035453 3.769639 2.713084 3.646744 4.321011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147938 -1.623948 0.075978 2 6 0 0.147938 -1.578863 -1.210484 3 6 0 -0.147938 1.578863 -1.210484 4 6 0 0.147938 1.623948 0.075978 5 6 0 -0.381290 0.676151 1.132626 6 6 0 0.381290 -0.676151 1.132626 7 1 0 0.236640 2.317185 -1.889343 8 1 0 0.760146 -0.795883 -1.617663 9 1 0 -0.236640 -2.317185 -1.889343 10 1 0 -0.836854 -2.375022 0.424367 11 1 0 0.836854 2.375022 0.424367 12 1 0 -0.264921 1.148235 2.102657 13 1 0 -1.439210 0.490614 0.991265 14 1 0 1.439210 -0.490614 0.991265 15 1 0 0.264921 -1.148235 2.102657 16 1 0 -0.760146 0.795883 -1.617663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9915498 2.9339843 2.0163592 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.6436708499 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.681065118 A.U. after 13 cycles Convg = 0.1970D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004909179 -0.003211633 -0.001757897 2 6 -0.005791706 -0.000534178 0.002919565 3 6 -0.004046525 0.004401559 0.002570014 4 6 0.004849575 -0.000624506 -0.003687335 5 6 0.000320184 0.002774512 0.002040801 6 6 -0.002925056 -0.001750544 -0.000587324 7 1 0.000715777 -0.003545979 0.000052442 8 1 -0.002390106 -0.008151062 0.002115613 9 1 0.002122710 0.002430178 -0.001636274 10 1 -0.000278120 -0.001262876 0.002022648 11 1 -0.000963862 0.001751096 -0.001329641 12 1 -0.000394863 -0.000564313 -0.000222509 13 1 0.001076367 -0.000298824 -0.000033672 14 1 0.000578106 -0.000351545 -0.000889498 15 1 0.000328176 0.000590527 0.000259719 16 1 0.001890164 0.008347588 -0.001836653 ------------------------------------------------------------------- Cartesian Forces: Max 0.008347588 RMS 0.002806812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004756030 RMS 0.001311701 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.05D-03 DEPred=-2.67D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 8.22D-01 DXNew= 5.0454D+00 2.4662D+00 Trust test= 1.14D+00 RLast= 8.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.01050 0.01412 0.01771 0.02016 Eigenvalues --- 0.02856 0.03389 0.03752 0.03852 0.04194 Eigenvalues --- 0.04393 0.05078 0.05268 0.06877 0.07551 Eigenvalues --- 0.09046 0.09203 0.10588 0.11492 0.11812 Eigenvalues --- 0.13045 0.13578 0.15746 0.15785 0.15999 Eigenvalues --- 0.17078 0.19440 0.27087 0.28051 0.28767 Eigenvalues --- 0.32661 0.33918 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37272 0.38161 Eigenvalues --- 0.50726 0.71258 RFO step: Lambda=-1.72659895D-03 EMin= 3.27178071D-03 Quartic linear search produced a step of 0.52330. Iteration 1 RMS(Cart)= 0.05522826 RMS(Int)= 0.00178774 Iteration 2 RMS(Cart)= 0.00163831 RMS(Int)= 0.00113166 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00113166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113166 ClnCor: largest displacement from symmetrization is 7.97D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49598 -0.00475 -0.00046 -0.00705 -0.00764 2.48834 R2 2.86274 0.00031 -0.00226 0.00486 0.00260 2.86534 R3 2.03538 -0.00056 -0.00031 -0.00119 -0.00150 2.03387 R4 2.02972 -0.00185 -0.00066 -0.00562 -0.00593 2.02379 R5 2.02991 -0.00021 0.00084 -0.00077 0.00006 2.02997 R6 4.86575 0.00476 0.09399 0.08350 0.17762 5.04337 R7 2.49598 -0.00475 -0.00046 -0.00705 -0.00764 2.48834 R8 2.02991 -0.00021 0.00084 -0.00077 0.00006 2.02997 R9 4.86575 0.00476 0.09399 0.08350 0.17762 5.04337 R10 2.02972 -0.00185 -0.00066 -0.00562 -0.00593 2.02379 R11 2.86274 0.00031 -0.00226 0.00486 0.00260 2.86534 R12 2.03538 -0.00056 -0.00031 -0.00119 -0.00150 2.03387 R13 2.93380 0.00324 0.00079 0.02139 0.02149 2.95529 R14 2.05047 -0.00029 0.00023 -0.00103 -0.00080 2.04968 R15 2.04719 -0.00034 -0.00145 -0.00078 -0.00223 2.04496 R16 2.04719 -0.00034 -0.00145 -0.00078 -0.00223 2.04496 R17 2.05047 -0.00029 0.00023 -0.00103 -0.00080 2.04968 A1 2.18922 -0.00008 -0.00163 0.00106 -0.00234 2.18688 A2 2.07388 0.00067 0.00001 0.00727 0.00797 2.08184 A3 2.01986 -0.00059 0.00150 -0.00839 -0.00612 2.01374 A4 2.11975 0.00086 0.00573 -0.00714 -0.00224 2.11752 A5 2.10816 0.00070 -0.00291 0.01090 0.00868 2.11685 A6 1.67750 0.00010 0.00750 -0.00299 0.00178 1.67928 A7 2.05504 -0.00157 -0.00265 -0.00389 -0.00647 2.04856 A8 1.01071 0.00122 -0.00122 0.00853 0.00804 1.01876 A9 1.99075 -0.00150 0.00047 -0.01621 -0.01468 1.97607 A10 2.10816 0.00070 -0.00291 0.01090 0.00868 2.11685 A11 1.67750 0.00010 0.00750 -0.00299 0.00178 1.67928 A12 2.11975 0.00086 0.00573 -0.00714 -0.00224 2.11752 A13 1.99075 -0.00150 0.00047 -0.01621 -0.01468 1.97607 A14 2.05504 -0.00157 -0.00265 -0.00389 -0.00647 2.04856 A15 1.01071 0.00122 -0.00122 0.00853 0.00804 1.01876 A16 2.18922 -0.00008 -0.00163 0.00106 -0.00234 2.18688 A17 2.07388 0.00067 0.00001 0.00727 0.00797 2.08184 A18 2.01986 -0.00059 0.00150 -0.00839 -0.00612 2.01374 A19 1.95344 0.00020 -0.02859 0.01516 -0.01755 1.93589 A20 1.89008 0.00051 0.00320 0.00500 0.00954 1.89962 A21 1.93616 -0.00067 0.00547 -0.01247 -0.00595 1.93021 A22 1.90317 -0.00019 0.01748 -0.00424 0.01544 1.91861 A23 1.90762 -0.00010 0.00128 -0.00434 -0.00336 1.90427 A24 1.87119 0.00025 0.00327 0.00046 0.00306 1.87426 A25 1.95344 0.00020 -0.02859 0.01516 -0.01755 1.93589 A26 1.93616 -0.00067 0.00547 -0.01247 -0.00595 1.93021 A27 1.89008 0.00051 0.00320 0.00500 0.00954 1.89962 A28 1.90762 -0.00010 0.00128 -0.00434 -0.00336 1.90427 A29 1.90317 -0.00019 0.01748 -0.00424 0.01544 1.91861 A30 1.87119 0.00025 0.00327 0.00046 0.00306 1.87426 A31 1.99474 -0.00106 -0.01376 -0.00102 -0.01617 1.97856 A32 1.99474 -0.00106 -0.01376 -0.00102 -0.01617 1.97856 D1 -0.07149 0.00158 0.02387 0.03006 0.05363 -0.01787 D2 3.09366 0.00175 0.01708 0.03709 0.05502 -3.13451 D3 -1.04693 0.00028 0.02203 0.01972 0.04214 -1.00479 D4 3.04588 0.00150 0.00946 0.02682 0.03503 3.08090 D5 -0.07216 0.00167 0.00266 0.03385 0.03642 -0.03574 D6 2.07044 0.00020 0.00762 0.01649 0.02354 2.09398 D7 1.38967 -0.00052 0.04727 -0.01810 0.02691 1.41658 D8 -0.74611 -0.00005 0.06241 -0.01427 0.04744 -0.69868 D9 -2.79507 -0.00029 0.05353 -0.01072 0.04140 -2.75367 D10 -1.72837 -0.00045 0.06129 -0.01514 0.04470 -1.68367 D11 2.41904 0.00001 0.07642 -0.01131 0.06522 2.48426 D12 0.37008 -0.00022 0.06755 -0.00776 0.05918 0.42927 D13 -1.00598 -0.00103 0.00665 -0.01958 -0.01186 -1.01784 D14 2.11274 -0.00117 0.01323 -0.02622 -0.01300 2.09974 D15 0.32637 -0.00061 0.01175 -0.01148 -0.00136 0.32500 D16 1.27927 0.00054 -0.05769 0.00770 -0.04979 1.22949 D17 -0.87660 -0.00009 -0.05988 0.01679 -0.04363 -0.92023 D18 -2.77501 0.00073 -0.05613 0.01101 -0.04531 -2.82032 D19 3.09366 0.00175 0.01708 0.03709 0.05502 -3.13451 D20 -0.07216 0.00167 0.00266 0.03385 0.03642 -0.03574 D21 -1.04693 0.00028 0.02203 0.01972 0.04214 -1.00479 D22 2.07044 0.00020 0.00762 0.01649 0.02354 2.09398 D23 -0.07149 0.00158 0.02387 0.03006 0.05363 -0.01787 D24 3.04588 0.00150 0.00946 0.02682 0.03503 3.08090 D25 1.27927 0.00054 -0.05769 0.00770 -0.04979 1.22949 D26 -2.77501 0.00073 -0.05613 0.01101 -0.04531 -2.82032 D27 -0.87660 -0.00009 -0.05988 0.01679 -0.04363 -0.92023 D28 -1.00598 -0.00103 0.00665 -0.01958 -0.01186 -1.01784 D29 2.11274 -0.00117 0.01323 -0.02622 -0.01300 2.09974 D30 0.32637 -0.00061 0.01175 -0.01148 -0.00136 0.32500 D31 1.38967 -0.00052 0.04727 -0.01810 0.02691 1.41658 D32 -2.79507 -0.00029 0.05353 -0.01072 0.04140 -2.75367 D33 -0.74611 -0.00005 0.06241 -0.01427 0.04744 -0.69868 D34 -1.72837 -0.00045 0.06129 -0.01514 0.04470 -1.68367 D35 0.37008 -0.00022 0.06755 -0.00776 0.05918 0.42927 D36 2.41904 0.00001 0.07642 -0.01131 0.06522 2.48426 D37 -1.43977 0.00081 -0.09499 0.00519 -0.08968 -1.52945 D38 0.71221 0.00003 -0.10730 -0.00346 -0.11120 0.60101 D39 2.75262 0.00017 -0.09314 -0.00776 -0.10059 2.65203 D40 2.75262 0.00017 -0.09314 -0.00776 -0.10059 2.65203 D41 -1.37858 -0.00061 -0.10545 -0.01641 -0.12211 -1.50069 D42 0.66183 -0.00047 -0.09129 -0.02072 -0.11150 0.55033 D43 0.71221 0.00003 -0.10730 -0.00346 -0.11120 0.60101 D44 2.86419 -0.00076 -0.11960 -0.01210 -0.13272 2.73147 D45 -1.37858 -0.00061 -0.10545 -0.01641 -0.12211 -1.50069 Item Value Threshold Converged? Maximum Force 0.004756 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.183262 0.001800 NO RMS Displacement 0.055370 0.001200 NO Predicted change in Energy=-1.491071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.562319 -0.928874 0.170558 2 6 0 -2.399300 -1.426665 -0.194794 3 6 0 -1.008334 1.471280 0.256458 4 6 0 -1.977234 1.811540 1.080683 5 6 0 -3.448301 1.505288 0.877580 6 6 0 -3.779464 0.041010 1.315658 7 1 0 0.015883 1.716629 0.467943 8 1 0 -1.493888 -1.152527 0.307197 9 1 0 -2.318692 -2.106317 -1.022753 10 1 0 -4.443867 -1.183026 -0.392166 11 1 0 -1.733737 2.316509 1.999430 12 1 0 -4.035791 2.207119 1.459591 13 1 0 -3.724365 1.635416 -0.160637 14 1 0 -3.159452 -0.224323 2.161958 15 1 0 -4.813030 -0.023588 1.638171 16 1 0 -1.207619 0.919565 -0.639540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316773 0.000000 3 C 3.505846 3.245998 0.000000 4 C 3.294038 3.505846 1.316773 0.000000 5 C 2.537326 3.293439 2.518013 1.516272 0.000000 6 C 1.516272 2.518013 3.293439 2.537326 1.563871 7 H 4.459893 4.019033 1.074216 2.087336 3.494716 8 H 2.084969 1.070942 2.668838 3.101225 3.347992 9 H 2.087336 1.074216 4.019033 4.459893 4.234498 10 H 1.076280 2.068470 4.389640 4.149818 3.135353 11 H 4.149818 4.389640 2.068470 1.076280 2.203715 12 H 3.423482 4.315029 3.339833 2.130190 1.084641 13 H 2.590663 3.336661 2.752769 2.150433 1.082146 14 H 2.150433 2.752769 3.336661 2.590663 2.173618 15 H 2.130190 3.339833 4.315029 3.423482 2.185966 16 H 3.101225 2.668838 1.070942 2.084969 2.768643 6 7 8 9 10 6 C 0.000000 7 H 4.234498 0.000000 8 H 2.768643 3.246121 0.000000 9 H 3.494716 4.720946 1.832699 0.000000 10 H 2.203715 5.388613 3.031899 2.401349 0.000000 11 H 3.135353 2.401349 3.867220 5.388613 5.031032 12 H 2.185966 4.200001 4.367665 5.264617 3.884406 13 H 2.173618 3.793569 3.600906 4.088977 2.918031 14 H 1.082146 4.088977 2.660039 3.793569 3.015357 15 H 1.084641 5.264617 3.750027 4.200001 2.367033 16 H 3.347992 1.832699 2.296046 3.246121 3.867220 11 12 13 14 15 11 H 0.000000 12 H 2.367033 0.000000 13 H 3.015357 1.746129 0.000000 14 H 2.918031 2.678283 3.028565 0.000000 15 H 3.884406 2.368975 2.678283 1.746129 0.000000 16 H 3.031899 3.750027 2.660039 3.600906 4.367665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130081 -1.641874 0.090685 2 6 0 0.130081 -1.617777 -1.199906 3 6 0 -0.130081 1.617777 -1.199906 4 6 0 0.130081 1.641874 0.090685 5 6 0 -0.414467 0.663053 1.112672 6 6 0 0.414467 -0.663053 1.112672 7 1 0 0.297200 2.341689 -1.868729 8 1 0 0.757619 -0.862537 -1.627372 9 1 0 -0.297200 -2.341689 -1.868729 10 1 0 -0.809762 -2.381618 0.476939 11 1 0 0.809762 2.381618 0.476939 12 1 0 -0.375491 1.123395 2.094004 13 1 0 -1.451124 0.432771 0.904457 14 1 0 1.451124 -0.432771 0.904457 15 1 0 0.375491 -1.123395 2.094004 16 1 0 -0.757619 0.862537 -1.627372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0656504 2.8538083 1.9983450 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.2237164265 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.682898929 A.U. after 11 cycles Convg = 0.4263D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377382 0.000122367 0.000043158 2 6 -0.002457031 -0.002168957 0.000858239 3 6 -0.000385378 0.003286300 0.000727781 4 6 -0.000235994 0.000118749 0.000299097 5 6 0.001030965 0.000252816 0.001323652 6 6 -0.000767631 -0.000356332 -0.001470588 7 1 0.000079894 -0.001549760 -0.000278761 8 1 0.000400152 -0.005228281 0.001982912 9 1 0.001072518 0.001096750 -0.000364267 10 1 -0.000176035 -0.000803779 0.000396034 11 1 0.000065449 0.000847250 -0.000334329 12 1 -0.000176241 -0.001243156 0.000529273 13 1 0.000000411 0.000015353 -0.000386823 14 1 0.000286404 -0.000128099 0.000226785 15 1 0.000199592 0.001233977 -0.000542302 16 1 0.001440309 0.004504801 -0.003009861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005228281 RMS 0.001461581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003555813 RMS 0.000748664 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.83D-03 DEPred=-1.49D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 4.93D-01 DXNew= 5.0454D+00 1.4805D+00 Trust test= 1.23D+00 RLast= 4.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.01029 0.01441 0.01777 0.01946 Eigenvalues --- 0.02518 0.03302 0.03453 0.03839 0.03884 Eigenvalues --- 0.04283 0.05027 0.05295 0.06891 0.07385 Eigenvalues --- 0.08903 0.09100 0.10411 0.11580 0.11846 Eigenvalues --- 0.12273 0.13420 0.15673 0.15904 0.15995 Eigenvalues --- 0.17041 0.19361 0.27357 0.28090 0.29527 Eigenvalues --- 0.32877 0.34256 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37353 0.38147 Eigenvalues --- 0.50752 0.72200 RFO step: Lambda=-7.93795641D-04 EMin= 3.51072427D-03 Quartic linear search produced a step of 0.68925. Iteration 1 RMS(Cart)= 0.03753666 RMS(Int)= 0.00102575 Iteration 2 RMS(Cart)= 0.00089624 RMS(Int)= 0.00045213 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00045213 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48834 0.00016 -0.00527 0.00293 -0.00246 2.48588 R2 2.86534 -0.00044 0.00179 0.00016 0.00226 2.86760 R3 2.03387 0.00013 -0.00104 0.00157 0.00054 2.03441 R4 2.02379 0.00069 -0.00409 0.00562 0.00135 2.02514 R5 2.02997 -0.00033 0.00004 -0.00076 -0.00072 2.02926 R6 5.04337 0.00356 0.12242 0.08347 0.20592 5.24930 R7 2.48834 0.00016 -0.00527 0.00293 -0.00246 2.48588 R8 2.02997 -0.00033 0.00004 -0.00076 -0.00072 2.02926 R9 5.04337 0.00356 0.12242 0.08347 0.20592 5.24930 R10 2.02379 0.00069 -0.00409 0.00562 0.00135 2.02514 R11 2.86534 -0.00044 0.00179 0.00016 0.00226 2.86760 R12 2.03387 0.00013 -0.00104 0.00157 0.00054 2.03441 R13 2.95529 -0.00068 0.01481 -0.00226 0.01229 2.96758 R14 2.04968 -0.00042 -0.00055 -0.00089 -0.00144 2.04823 R15 2.04496 0.00037 -0.00154 0.00196 0.00042 2.04538 R16 2.04496 0.00037 -0.00154 0.00196 0.00042 2.04538 R17 2.04968 -0.00042 -0.00055 -0.00089 -0.00144 2.04823 A1 2.18688 -0.00049 -0.00161 -0.00103 -0.00279 2.18409 A2 2.08184 0.00010 0.00549 -0.00204 0.00343 2.08527 A3 2.01374 0.00038 -0.00422 0.00327 -0.00090 2.01284 A4 2.11752 0.00073 -0.00154 0.00320 0.00122 2.11874 A5 2.11685 0.00020 0.00598 0.00172 0.00799 2.12484 A6 1.67928 -0.00032 0.00123 -0.01126 -0.01111 1.66817 A7 2.04856 -0.00094 -0.00446 -0.00503 -0.00938 2.03918 A8 1.01876 0.00118 0.00554 0.00840 0.01452 1.03327 A9 1.97607 -0.00085 -0.01012 0.00022 -0.00974 1.96633 A10 2.11685 0.00020 0.00598 0.00172 0.00799 2.12484 A11 1.67928 -0.00032 0.00123 -0.01126 -0.01111 1.66817 A12 2.11752 0.00073 -0.00154 0.00320 0.00122 2.11874 A13 1.97607 -0.00085 -0.01012 0.00022 -0.00974 1.96633 A14 2.04856 -0.00094 -0.00446 -0.00503 -0.00938 2.03918 A15 1.01876 0.00118 0.00554 0.00840 0.01452 1.03327 A16 2.18688 -0.00049 -0.00161 -0.00103 -0.00279 2.18409 A17 2.08184 0.00010 0.00549 -0.00204 0.00343 2.08527 A18 2.01374 0.00038 -0.00422 0.00327 -0.00090 2.01284 A19 1.93589 0.00097 -0.01210 0.01045 -0.00287 1.93302 A20 1.89962 0.00033 0.00657 -0.00008 0.00656 1.90618 A21 1.93021 -0.00042 -0.00410 0.00309 -0.00044 1.92977 A22 1.91861 -0.00102 0.01064 -0.01559 -0.00399 1.91462 A23 1.90427 -0.00033 -0.00231 -0.00075 -0.00346 1.90080 A24 1.87426 0.00044 0.00211 0.00242 0.00437 1.87863 A25 1.93589 0.00097 -0.01210 0.01045 -0.00287 1.93302 A26 1.93021 -0.00042 -0.00410 0.00309 -0.00044 1.92977 A27 1.89962 0.00033 0.00657 -0.00008 0.00656 1.90618 A28 1.90427 -0.00033 -0.00231 -0.00075 -0.00346 1.90080 A29 1.91861 -0.00102 0.01064 -0.01559 -0.00399 1.91462 A30 1.87426 0.00044 0.00211 0.00242 0.00437 1.87863 A31 1.97856 -0.00121 -0.01115 -0.00818 -0.01989 1.95867 A32 1.97856 -0.00121 -0.01115 -0.00818 -0.01989 1.95867 D1 -0.01787 0.00046 0.03696 -0.00397 0.03274 0.01488 D2 -3.13451 0.00069 0.03792 0.00190 0.04009 -3.09442 D3 -1.00479 -0.00055 0.02905 -0.00579 0.02296 -0.98184 D4 3.08090 0.00044 0.02414 0.00211 0.02563 3.10654 D5 -0.03574 0.00068 0.02510 0.00798 0.03298 -0.00276 D6 2.09398 -0.00056 0.01623 0.00029 0.01585 2.10983 D7 1.41658 -0.00024 0.01855 0.00438 0.02190 1.43848 D8 -0.69868 -0.00019 0.03270 -0.00376 0.02847 -0.67020 D9 -2.75367 -0.00069 0.02853 -0.00846 0.01940 -2.73427 D10 -1.68367 -0.00022 0.03081 -0.00137 0.02865 -1.65502 D11 2.48426 -0.00017 0.04495 -0.00951 0.03522 2.51948 D12 0.42927 -0.00067 0.04079 -0.01421 0.02615 0.45541 D13 -1.01784 -0.00002 -0.00817 0.00828 0.00061 -1.01723 D14 2.09974 -0.00023 -0.00896 0.00272 -0.00616 2.09359 D15 0.32500 -0.00013 -0.00094 -0.00355 -0.00472 0.32028 D16 1.22949 0.00080 -0.03431 0.00481 -0.02958 1.19991 D17 -0.92023 0.00003 -0.03007 -0.00424 -0.03436 -0.95459 D18 -2.82032 0.00044 -0.03123 -0.00013 -0.03149 -2.85180 D19 -3.13451 0.00069 0.03792 0.00190 0.04009 -3.09442 D20 -0.03574 0.00068 0.02510 0.00798 0.03298 -0.00276 D21 -1.00479 -0.00055 0.02905 -0.00579 0.02296 -0.98184 D22 2.09398 -0.00056 0.01623 0.00029 0.01585 2.10983 D23 -0.01787 0.00046 0.03696 -0.00397 0.03274 0.01488 D24 3.08090 0.00044 0.02414 0.00211 0.02563 3.10654 D25 1.22949 0.00080 -0.03431 0.00481 -0.02958 1.19991 D26 -2.82032 0.00044 -0.03123 -0.00013 -0.03149 -2.85180 D27 -0.92023 0.00003 -0.03007 -0.00424 -0.03436 -0.95459 D28 -1.01784 -0.00002 -0.00817 0.00828 0.00061 -1.01723 D29 2.09974 -0.00023 -0.00896 0.00272 -0.00616 2.09359 D30 0.32500 -0.00013 -0.00094 -0.00355 -0.00472 0.32028 D31 1.41658 -0.00024 0.01855 0.00438 0.02190 1.43848 D32 -2.75367 -0.00069 0.02853 -0.00846 0.01940 -2.73427 D33 -0.69868 -0.00019 0.03270 -0.00376 0.02847 -0.67020 D34 -1.68367 -0.00022 0.03081 -0.00137 0.02865 -1.65502 D35 0.42927 -0.00067 0.04079 -0.01421 0.02615 0.45541 D36 2.48426 -0.00017 0.04495 -0.00951 0.03522 2.51948 D37 -1.52945 0.00037 -0.06181 0.00178 -0.06043 -1.58988 D38 0.60101 0.00026 -0.07665 0.01192 -0.06512 0.53589 D39 2.65203 0.00001 -0.06933 0.00537 -0.06416 2.58787 D40 2.65203 0.00001 -0.06933 0.00537 -0.06416 2.58787 D41 -1.50069 -0.00011 -0.08416 0.01551 -0.06885 -1.56954 D42 0.55033 -0.00036 -0.07685 0.00896 -0.06789 0.48244 D43 0.60101 0.00026 -0.07665 0.01192 -0.06512 0.53589 D44 2.73147 0.00015 -0.09148 0.02205 -0.06981 2.66167 D45 -1.50069 -0.00011 -0.08416 0.01551 -0.06885 -1.56954 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.123656 0.001800 NO RMS Displacement 0.037981 0.001200 NO Predicted change in Energy=-7.396933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.580230 -0.943424 0.176336 2 6 0 -2.432060 -1.458330 -0.207125 3 6 0 -0.993900 1.510150 0.279016 4 6 0 -1.980355 1.834358 1.086642 5 6 0 -3.442821 1.501125 0.856727 6 6 0 -3.759359 0.035116 1.322235 7 1 0 0.028492 1.736953 0.516502 8 1 0 -1.516724 -1.217962 0.295702 9 1 0 -2.361966 -2.114587 -1.054202 10 1 0 -4.476362 -1.180579 -0.371109 11 1 0 -1.762920 2.338307 2.012788 12 1 0 -4.059264 2.200966 1.409006 13 1 0 -3.694769 1.598420 -0.191402 14 1 0 -3.105404 -0.220207 2.146050 15 1 0 -4.779773 -0.021281 1.683296 16 1 0 -1.172094 0.980013 -0.635127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315472 0.000000 3 C 3.566465 3.334143 0.000000 4 C 3.332316 3.566465 1.315472 0.000000 5 C 2.541187 3.303300 2.516157 1.517469 0.000000 6 C 1.517469 2.516157 3.303300 2.541187 1.570374 7 H 4.508105 4.097291 1.073837 2.090458 3.495910 8 H 2.085109 1.071659 2.777809 3.187037 3.379058 9 H 2.090458 1.073837 4.097291 4.508105 4.230044 10 H 1.076564 2.069590 4.448620 4.176713 3.125271 11 H 4.176713 4.448620 2.069590 1.076564 2.204409 12 H 3.411178 4.318579 3.339245 2.135458 1.083878 13 H 2.570860 3.307325 2.742950 2.151343 1.082367 14 H 2.151343 2.742950 3.307325 2.570860 2.176967 15 H 2.135458 3.339245 4.318579 3.411178 2.188236 16 H 3.187037 2.777809 1.071659 2.085109 2.766476 6 7 8 9 10 6 C 0.000000 7 H 4.230044 0.000000 8 H 2.766476 3.341851 0.000000 9 H 3.495910 4.797475 1.827734 0.000000 10 H 2.204409 5.439996 3.034055 2.410323 0.000000 11 H 3.125271 2.410323 3.956773 5.439996 5.042647 12 H 2.188236 4.209705 4.403751 5.250925 3.844168 13 H 2.176967 3.792491 3.593489 4.038218 2.892407 14 H 1.082367 4.038218 2.634997 3.792491 3.022900 15 H 1.083878 5.250925 3.742320 4.209705 2.378363 16 H 3.379058 1.827734 2.411703 3.341851 3.956773 11 12 13 14 15 11 H 0.000000 12 H 2.378363 0.000000 13 H 3.022900 1.748492 0.000000 14 H 2.892407 2.704655 3.019675 0.000000 15 H 3.844168 2.352180 2.704655 1.748492 0.000000 16 H 3.034055 3.742320 2.634997 3.593489 4.403751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123093 -1.661605 0.101605 2 6 0 0.123093 -1.662521 -1.190625 3 6 0 -0.123093 1.662521 -1.190625 4 6 0 0.123093 1.661605 0.101605 5 6 0 -0.429980 0.656990 1.095370 6 6 0 0.429980 -0.656990 1.095370 7 1 0 0.332102 2.375637 -1.851979 8 1 0 0.766526 -0.930868 -1.636866 9 1 0 -0.332102 -2.375637 -1.851979 10 1 0 -0.799890 -2.391077 0.512464 11 1 0 0.799890 2.391077 0.512464 12 1 0 -0.426089 1.096192 2.086268 13 1 0 -1.454283 0.405796 0.852009 14 1 0 1.454283 -0.405796 0.852009 15 1 0 0.426089 -1.096192 2.086268 16 1 0 -0.766526 0.930868 -1.636866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1316458 2.7639462 1.9690985 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 222.5003801406 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.683955148 A.U. after 10 cycles Convg = 0.5148D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005546 0.001656349 0.001042425 2 6 0.000539568 -0.001459613 0.000330880 3 6 0.000727544 0.000961515 -0.001037909 4 6 -0.002412724 0.000080460 0.001422901 5 6 0.001381477 -0.001231695 0.000796026 6 6 0.000557959 0.000469308 -0.001878202 7 1 -0.000130797 0.000358480 -0.000201036 8 1 0.000391868 -0.003319127 0.001388369 9 1 -0.000086875 -0.000272914 0.000322493 10 1 0.000261081 0.000001686 -0.000281299 11 1 0.000308381 -0.000225540 -0.000036451 12 1 0.000058326 -0.000497737 0.000516914 13 1 -0.000108402 0.000425889 -0.000033366 14 1 -0.000242516 -0.000287944 0.000229172 15 1 -0.000105321 0.000516211 -0.000490691 16 1 0.000865977 0.002824672 -0.002090226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319127 RMS 0.001091373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002313772 RMS 0.000678060 Search for a local minimum. Step number 13 out of a maximum of 100 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 12 13 DE= -1.06D-03 DEPred=-7.40D-04 R= 1.43D+00 SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D+00 1.1694D+00 Trust test= 1.43D+00 RLast= 3.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00311 0.01007 0.01331 0.01635 0.01778 Eigenvalues --- 0.02156 0.03146 0.03500 0.03940 0.04032 Eigenvalues --- 0.04348 0.05062 0.05316 0.06898 0.07333 Eigenvalues --- 0.08851 0.09123 0.10303 0.11290 0.11833 Eigenvalues --- 0.12309 0.13334 0.15662 0.15924 0.15992 Eigenvalues --- 0.16992 0.19327 0.27301 0.28122 0.29728 Eigenvalues --- 0.33156 0.34220 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37351 0.38161 Eigenvalues --- 0.50804 0.72438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.71378401D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73288 -0.73288 Iteration 1 RMS(Cart)= 0.02686350 RMS(Int)= 0.00415791 Iteration 2 RMS(Cart)= 0.00385715 RMS(Int)= 0.00014979 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00014977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014977 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48588 0.00158 -0.00180 0.00216 0.00034 2.48622 R2 2.86760 -0.00152 0.00166 -0.00396 -0.00225 2.86535 R3 2.03441 -0.00007 0.00039 -0.00028 0.00011 2.03452 R4 2.02514 0.00052 0.00099 0.00012 0.00103 2.02617 R5 2.02926 -0.00009 -0.00053 0.00032 -0.00021 2.02905 R6 5.24930 0.00231 0.15092 0.07828 0.22922 5.47851 R7 2.48588 0.00158 -0.00180 0.00216 0.00034 2.48622 R8 2.02926 -0.00009 -0.00053 0.00032 -0.00021 2.02905 R9 5.24930 0.00231 0.15092 0.07828 0.22922 5.47851 R10 2.02514 0.00052 0.00099 0.00012 0.00103 2.02617 R11 2.86760 -0.00152 0.00166 -0.00396 -0.00225 2.86535 R12 2.03441 -0.00007 0.00039 -0.00028 0.00011 2.03452 R13 2.96758 -0.00193 0.00901 -0.00210 0.00687 2.97445 R14 2.04823 -0.00009 -0.00106 0.00056 -0.00050 2.04773 R15 2.04538 0.00010 0.00031 -0.00015 0.00016 2.04554 R16 2.04538 0.00010 0.00031 -0.00015 0.00016 2.04554 R17 2.04823 -0.00009 -0.00106 0.00056 -0.00050 2.04773 A1 2.18409 -0.00039 -0.00204 0.00175 -0.00009 2.18400 A2 2.08527 -0.00014 0.00251 -0.00177 0.00062 2.08589 A3 2.01284 0.00053 -0.00066 0.00035 -0.00041 2.01243 A4 2.11874 0.00057 0.00090 0.00363 0.00469 2.12343 A5 2.12484 -0.00036 0.00586 -0.00175 0.00399 2.12882 A6 1.66817 -0.00060 -0.00814 -0.01681 -0.02522 1.64296 A7 2.03918 -0.00021 -0.00688 -0.00185 -0.00879 2.03039 A8 1.03327 0.00112 0.01064 0.01314 0.02400 1.05728 A9 1.96633 -0.00006 -0.00714 0.00899 0.00191 1.96824 A10 2.12484 -0.00036 0.00586 -0.00175 0.00399 2.12882 A11 1.66817 -0.00060 -0.00814 -0.01681 -0.02522 1.64296 A12 2.11874 0.00057 0.00090 0.00363 0.00469 2.12343 A13 1.96633 -0.00006 -0.00714 0.00899 0.00191 1.96824 A14 2.03918 -0.00021 -0.00688 -0.00185 -0.00879 2.03039 A15 1.03327 0.00112 0.01064 0.01314 0.02400 1.05728 A16 2.18409 -0.00039 -0.00204 0.00175 -0.00009 2.18400 A17 2.08527 -0.00014 0.00251 -0.00177 0.00062 2.08589 A18 2.01284 0.00053 -0.00066 0.00035 -0.00041 2.01243 A19 1.93302 0.00104 -0.00210 0.01126 0.00883 1.94185 A20 1.90618 0.00001 0.00481 -0.00432 0.00048 1.90666 A21 1.92977 -0.00059 -0.00032 -0.00318 -0.00330 1.92647 A22 1.91462 -0.00072 -0.00293 -0.00540 -0.00808 1.90654 A23 1.90080 0.00000 -0.00254 0.00355 0.00094 1.90175 A24 1.87863 0.00022 0.00320 -0.00236 0.00079 1.87942 A25 1.93302 0.00104 -0.00210 0.01126 0.00883 1.94185 A26 1.92977 -0.00059 -0.00032 -0.00318 -0.00330 1.92647 A27 1.90618 0.00001 0.00481 -0.00432 0.00048 1.90666 A28 1.90080 0.00000 -0.00254 0.00355 0.00094 1.90175 A29 1.91462 -0.00072 -0.00293 -0.00540 -0.00808 1.90654 A30 1.87863 0.00022 0.00320 -0.00236 0.00079 1.87942 A31 1.95867 -0.00114 -0.01458 -0.01046 -0.02520 1.93347 A32 1.95867 -0.00114 -0.01458 -0.01046 -0.02520 1.93347 D1 0.01488 -0.00016 0.02400 -0.01510 0.00877 0.02365 D2 -3.09442 -0.00024 0.02938 -0.01621 0.01330 -3.08112 D3 -0.98184 -0.00096 0.01682 -0.01875 -0.00189 -0.98373 D4 3.10654 -0.00006 0.01879 -0.00675 0.01180 3.11833 D5 -0.00276 -0.00014 0.02417 -0.00786 0.01633 0.01357 D6 2.10983 -0.00085 0.01161 -0.01040 0.00114 2.11096 D7 1.43848 0.00004 0.01605 0.00780 0.02356 1.46204 D8 -0.67020 -0.00026 0.02087 -0.00202 0.01871 -0.65149 D9 -2.73427 -0.00019 0.01422 0.00541 0.01942 -2.71485 D10 -1.65502 -0.00005 0.02100 -0.00019 0.02062 -1.63441 D11 2.51948 -0.00035 0.02581 -0.01001 0.01577 2.53525 D12 0.45541 -0.00028 0.01916 -0.00258 0.01648 0.47189 D13 -1.01723 0.00031 0.00045 0.01021 0.01091 -1.00632 D14 2.09359 0.00038 -0.00451 0.01127 0.00683 2.10042 D15 0.32028 -0.00009 -0.00346 -0.00589 -0.00908 0.31120 D16 1.19991 0.00089 -0.02168 0.01574 -0.00595 1.19396 D17 -0.95459 0.00013 -0.02518 0.00410 -0.02082 -0.97541 D18 -2.85180 0.00008 -0.02308 0.00755 -0.01545 -2.86725 D19 -3.09442 -0.00024 0.02938 -0.01621 0.01330 -3.08112 D20 -0.00276 -0.00014 0.02417 -0.00786 0.01633 0.01357 D21 -0.98184 -0.00096 0.01682 -0.01875 -0.00189 -0.98373 D22 2.10983 -0.00085 0.01161 -0.01040 0.00114 2.11096 D23 0.01488 -0.00016 0.02400 -0.01510 0.00877 0.02365 D24 3.10654 -0.00006 0.01879 -0.00675 0.01180 3.11833 D25 1.19991 0.00089 -0.02168 0.01574 -0.00595 1.19396 D26 -2.85180 0.00008 -0.02308 0.00755 -0.01545 -2.86725 D27 -0.95459 0.00013 -0.02518 0.00410 -0.02082 -0.97541 D28 -1.01723 0.00031 0.00045 0.01021 0.01091 -1.00632 D29 2.09359 0.00038 -0.00451 0.01127 0.00683 2.10042 D30 0.32028 -0.00009 -0.00346 -0.00589 -0.00908 0.31120 D31 1.43848 0.00004 0.01605 0.00780 0.02356 1.46204 D32 -2.73427 -0.00019 0.01422 0.00541 0.01942 -2.71485 D33 -0.67020 -0.00026 0.02087 -0.00202 0.01871 -0.65149 D34 -1.65502 -0.00005 0.02100 -0.00019 0.02062 -1.63441 D35 0.45541 -0.00028 0.01916 -0.00258 0.01648 0.47189 D36 2.51948 -0.00035 0.02581 -0.01001 0.01577 2.53525 D37 -1.58988 0.00040 -0.04429 0.01577 -0.02871 -1.61860 D38 0.53589 0.00034 -0.04772 0.02133 -0.02654 0.50936 D39 2.58787 0.00019 -0.04702 0.01746 -0.02965 2.55822 D40 2.58787 0.00019 -0.04702 0.01746 -0.02965 2.55822 D41 -1.56954 0.00013 -0.05046 0.02303 -0.02747 -1.59701 D42 0.48244 -0.00002 -0.04976 0.01916 -0.03058 0.45186 D43 0.53589 0.00034 -0.04772 0.02133 -0.02654 0.50936 D44 2.66167 0.00027 -0.05116 0.02690 -0.02436 2.63731 D45 -1.56954 0.00013 -0.05046 0.02303 -0.02747 -1.59701 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.133800 0.001800 NO RMS Displacement 0.030270 0.001200 NO Predicted change in Energy=-5.637249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593285 -0.956229 0.175988 2 6 0 -2.457376 -1.499836 -0.204993 3 6 0 -0.982487 1.557121 0.284641 4 6 0 -1.977979 1.851362 1.092949 5 6 0 -3.432569 1.498773 0.850158 6 6 0 -3.749361 0.029508 1.317505 7 1 0 0.037318 1.783740 0.532699 8 1 0 -1.535211 -1.288766 0.299669 9 1 0 -2.396174 -2.151396 -1.056237 10 1 0 -4.495403 -1.175634 -0.369133 11 1 0 -1.774015 2.345209 2.027628 12 1 0 -4.063582 2.190721 1.395362 13 1 0 -3.672872 1.593021 -0.201067 14 1 0 -3.087172 -0.230582 2.133324 15 1 0 -4.765465 -0.014963 1.691366 16 1 0 -1.143876 1.046992 -0.644523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315653 0.000000 3 C 3.625603 3.429290 0.000000 4 C 3.366392 3.625603 1.315653 0.000000 5 C 2.550954 3.325056 2.515177 1.516277 0.000000 6 C 1.516277 2.515177 3.325056 2.550954 1.574010 7 H 4.562450 4.189220 1.073728 2.092816 3.496013 8 H 2.088431 1.072205 2.899104 3.268905 3.416632 9 H 2.092816 1.073728 4.189220 4.562450 4.246432 10 H 1.076621 2.070169 4.498439 4.199739 3.125498 11 H 4.199739 4.498439 2.070169 1.076621 2.203110 12 H 3.407542 4.331425 3.335910 2.134563 1.083613 13 H 2.578212 3.323132 2.734113 2.147994 1.082452 14 H 2.147994 2.734113 3.323132 2.578212 2.180936 15 H 2.134563 3.335910 4.331425 3.407542 2.185323 16 H 3.268905 2.899104 1.072205 2.088431 2.770612 6 7 8 9 10 6 C 0.000000 7 H 4.246432 0.000000 8 H 2.770612 3.459400 0.000000 9 H 3.496013 4.892024 1.823148 0.000000 10 H 2.203110 5.487874 3.036911 2.414743 0.000000 11 H 3.125498 2.414743 4.030961 5.487874 5.054380 12 H 2.185323 4.210369 4.438472 5.257810 3.825213 13 H 2.180936 3.786859 3.622848 4.047460 2.893139 14 H 1.082452 4.047460 2.625000 3.786859 3.023000 15 H 1.083613 5.257810 3.740846 4.210369 2.380283 16 H 3.416632 1.823148 2.549590 3.459400 4.030961 11 12 13 14 15 11 H 0.000000 12 H 2.380283 0.000000 13 H 3.023000 1.748852 0.000000 14 H 2.893139 2.713056 3.019594 0.000000 15 H 3.825213 2.333516 2.713056 1.748852 0.000000 16 H 3.036911 3.740846 2.625000 3.622848 4.438472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127605 -1.678352 0.107499 2 6 0 0.127605 -1.709890 -1.182778 3 6 0 -0.127605 1.709890 -1.182778 4 6 0 0.127605 1.678352 0.107499 5 6 0 -0.429464 0.659498 1.082541 6 6 0 0.429464 -0.659498 1.082541 7 1 0 0.337970 2.422550 -1.837184 8 1 0 0.788164 -1.001948 -1.643326 9 1 0 -0.337970 -2.422550 -1.837184 10 1 0 -0.813247 -2.392764 0.530138 11 1 0 0.813247 2.392764 0.530138 12 1 0 -0.432233 1.083743 2.079650 13 1 0 -1.452133 0.413277 0.827146 14 1 0 1.452133 -0.413277 0.827146 15 1 0 0.432233 -1.083743 2.079650 16 1 0 -0.788164 1.001948 -1.643326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1896836 2.6744169 1.9336380 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.6729076526 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.684809831 A.U. after 10 cycles Convg = 0.8848D-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 -0.001437049 0.002052962 0.000360035 2 6 0.001553374 -0.000566041 -0.000176525 3 6 0.001003986 -0.000439250 -0.001250442 4 6 -0.001898790 -0.000741653 0.001501310 5 6 0.000532217 -0.002005404 0.000160188 6 6 0.001147539 0.001345097 -0.001097466 7 1 -0.000313481 0.001330667 0.000121166 8 1 0.000168916 -0.001886870 0.001523137 9 1 -0.000920148 -0.000845731 0.000567180 10 1 0.000471825 0.000343385 -0.000701762 11 1 0.000522005 -0.000734056 0.000147221 12 1 0.000093182 -0.000002960 0.000306027 13 1 -0.000415232 0.000146473 -0.000006538 14 1 -0.000224881 0.000105153 0.000363711 15 1 -0.000197437 0.000043943 -0.000247854 16 1 -0.000086026 0.001854286 -0.001569388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052962 RMS 0.000966655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002956528 RMS 0.000605462 Search for a local minimum. Step number 14 out of a maximum of 100 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 13 14 DE= -8.55D-04 DEPred=-5.64D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D+00 1.0569D+00 Trust test= 1.52D+00 RLast= 3.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00234 0.00903 0.00991 0.01505 0.01778 Eigenvalues --- 0.02088 0.03166 0.03533 0.04017 0.04109 Eigenvalues --- 0.04395 0.05130 0.05301 0.06862 0.07687 Eigenvalues --- 0.08917 0.09187 0.10248 0.10879 0.11744 Eigenvalues --- 0.12596 0.13325 0.15711 0.15907 0.15993 Eigenvalues --- 0.17120 0.19333 0.27463 0.28140 0.28604 Eigenvalues --- 0.33501 0.34241 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37363 0.38135 Eigenvalues --- 0.50858 0.71971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.51034410D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.52058 -1.82370 0.30311 Iteration 1 RMS(Cart)= 0.03336061 RMS(Int)= 0.02592529 Iteration 2 RMS(Cart)= 0.02400710 RMS(Int)= 0.00047075 Iteration 3 RMS(Cart)= 0.00012748 RMS(Int)= 0.00046379 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046379 ClnCor: largest displacement from symmetrization is 1.12D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48622 0.00110 0.00127 0.00141 0.00282 2.48905 R2 2.86535 -0.00110 -0.00411 0.00092 -0.00359 2.86176 R3 2.03452 -0.00011 0.00000 0.00034 0.00034 2.03486 R4 2.02617 0.00042 0.00116 0.00190 0.00313 2.02931 R5 2.02905 0.00001 -0.00010 0.00029 0.00020 2.02925 R6 5.47851 0.00113 0.28612 0.09623 0.38240 5.86091 R7 2.48622 0.00110 0.00127 0.00141 0.00282 2.48905 R8 2.02905 0.00001 -0.00010 0.00029 0.00020 2.02925 R9 5.47851 0.00113 0.28612 0.09623 0.38240 5.86091 R10 2.02617 0.00042 0.00116 0.00190 0.00313 2.02931 R11 2.86535 -0.00110 -0.00411 0.00092 -0.00359 2.86176 R12 2.03452 -0.00011 0.00000 0.00034 0.00034 2.03486 R13 2.97445 -0.00296 0.00672 -0.01237 -0.00539 2.96906 R14 2.04773 0.00010 -0.00032 0.00063 0.00030 2.04804 R15 2.04554 0.00011 0.00011 0.00069 0.00080 2.04634 R16 2.04554 0.00011 0.00011 0.00069 0.00080 2.04634 R17 2.04773 0.00010 -0.00032 0.00063 0.00030 2.04804 A1 2.18400 -0.00009 0.00070 0.00156 0.00207 2.18607 A2 2.08589 -0.00043 -0.00010 -0.00479 -0.00479 2.08110 A3 2.01243 0.00053 -0.00035 0.00328 0.00299 2.01542 A4 2.12343 0.00026 0.00675 0.00079 0.00854 2.13197 A5 2.12882 -0.00067 0.00364 -0.00463 -0.00138 2.12745 A6 1.64296 -0.00070 -0.03497 -0.02113 -0.05602 1.58694 A7 2.03039 0.00043 -0.01052 0.00409 -0.00705 2.02334 A8 1.05728 0.00108 0.03210 0.02324 0.05541 1.11269 A9 1.96824 0.00043 0.00586 0.01045 0.01625 1.98449 A10 2.12882 -0.00067 0.00364 -0.00463 -0.00138 2.12745 A11 1.64296 -0.00070 -0.03497 -0.02113 -0.05602 1.58694 A12 2.12343 0.00026 0.00675 0.00079 0.00854 2.13197 A13 1.96824 0.00043 0.00586 0.01045 0.01625 1.98449 A14 2.03039 0.00043 -0.01052 0.00409 -0.00705 2.02334 A15 1.05728 0.00108 0.03210 0.02324 0.05541 1.11269 A16 2.18400 -0.00009 0.00070 0.00156 0.00207 2.18607 A17 2.08589 -0.00043 -0.00010 -0.00479 -0.00479 2.08110 A18 2.01243 0.00053 -0.00035 0.00328 0.00299 2.01542 A19 1.94185 0.00048 0.01429 -0.00886 0.00527 1.94712 A20 1.90666 0.00002 -0.00126 -0.00021 -0.00107 1.90559 A21 1.92647 -0.00020 -0.00489 0.00826 0.00305 1.92953 A22 1.90654 -0.00046 -0.01107 0.00227 -0.00907 1.89747 A23 1.90175 0.00011 0.00248 -0.00152 0.00129 1.90304 A24 1.87942 0.00004 -0.00012 0.00032 0.00017 1.87959 A25 1.94185 0.00048 0.01429 -0.00886 0.00527 1.94712 A26 1.92647 -0.00020 -0.00489 0.00826 0.00305 1.92953 A27 1.90666 0.00002 -0.00126 -0.00021 -0.00107 1.90559 A28 1.90175 0.00011 0.00248 -0.00152 0.00129 1.90304 A29 1.90654 -0.00046 -0.01107 0.00227 -0.00907 1.89747 A30 1.87942 0.00004 -0.00012 0.00032 0.00017 1.87959 A31 1.93347 -0.00105 -0.03229 -0.02136 -0.05344 1.88003 A32 1.93347 -0.00105 -0.03229 -0.02136 -0.05344 1.88003 D1 0.02365 -0.00023 0.00341 -0.00955 -0.00612 0.01753 D2 -3.08112 -0.00069 0.00807 -0.01801 -0.00985 -3.09097 D3 -0.98373 -0.00098 -0.00983 -0.02305 -0.03170 -1.01542 D4 3.11833 0.00004 0.01017 -0.00815 0.00195 3.12029 D5 0.01357 -0.00042 0.01483 -0.01661 -0.00178 0.01179 D6 2.11096 -0.00072 -0.00308 -0.02166 -0.02363 2.08734 D7 1.46204 0.00053 0.02918 0.03270 0.06232 1.52436 D8 -0.65149 0.00021 0.01982 0.03494 0.05502 -0.59647 D9 -2.71485 0.00026 0.02365 0.02976 0.05364 -2.66121 D10 -1.63441 0.00029 0.02267 0.03155 0.05470 -1.57970 D11 2.53525 -0.00003 0.01330 0.03379 0.04741 2.58266 D12 0.47189 0.00003 0.01713 0.02861 0.04603 0.51792 D13 -1.00632 0.00024 0.01641 0.00580 0.02253 -0.98379 D14 2.10042 0.00065 0.01226 0.01364 0.02614 2.12656 D15 0.31120 -0.00008 -0.01238 -0.00596 -0.01706 0.29414 D16 1.19396 0.00078 -0.00008 0.01022 0.00992 1.20388 D17 -0.97541 0.00035 -0.02124 0.00280 -0.01697 -0.99238 D18 -2.86725 -0.00023 -0.01395 -0.00318 -0.01738 -2.88463 D19 -3.08112 -0.00069 0.00807 -0.01801 -0.00985 -3.09097 D20 0.01357 -0.00042 0.01483 -0.01661 -0.00178 0.01179 D21 -0.98373 -0.00098 -0.00983 -0.02305 -0.03170 -1.01542 D22 2.11096 -0.00072 -0.00308 -0.02166 -0.02363 2.08734 D23 0.02365 -0.00023 0.00341 -0.00955 -0.00612 0.01753 D24 3.11833 0.00004 0.01017 -0.00815 0.00195 3.12029 D25 1.19396 0.00078 -0.00008 0.01022 0.00992 1.20388 D26 -2.86725 -0.00023 -0.01395 -0.00318 -0.01738 -2.88463 D27 -0.97541 0.00035 -0.02124 0.00280 -0.01697 -0.99238 D28 -1.00632 0.00024 0.01641 0.00580 0.02253 -0.98379 D29 2.10042 0.00065 0.01226 0.01364 0.02614 2.12656 D30 0.31120 -0.00008 -0.01238 -0.00596 -0.01706 0.29414 D31 1.46204 0.00053 0.02918 0.03270 0.06232 1.52436 D32 -2.71485 0.00026 0.02365 0.02976 0.05364 -2.66121 D33 -0.65149 0.00021 0.01982 0.03494 0.05502 -0.59647 D34 -1.63441 0.00029 0.02267 0.03155 0.05470 -1.57970 D35 0.47189 0.00003 0.01713 0.02861 0.04603 0.51792 D36 2.53525 -0.00003 0.01330 0.03379 0.04741 2.58266 D37 -1.61860 0.00021 -0.02534 -0.01515 -0.04005 -1.65865 D38 0.50936 0.00034 -0.02061 -0.01156 -0.03189 0.47747 D39 2.55822 0.00019 -0.02563 -0.01075 -0.03607 2.52215 D40 2.55822 0.00019 -0.02563 -0.01075 -0.03607 2.52215 D41 -1.59701 0.00032 -0.02090 -0.00716 -0.02791 -1.62492 D42 0.45186 0.00017 -0.02592 -0.00635 -0.03210 0.41976 D43 0.50936 0.00034 -0.02061 -0.01156 -0.03189 0.47747 D44 2.63731 0.00046 -0.01588 -0.00796 -0.02373 2.61358 D45 -1.59701 0.00032 -0.02090 -0.00716 -0.02791 -1.62492 Item Value Threshold Converged? Maximum Force 0.002957 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.228472 0.001800 NO RMS Displacement 0.051758 0.001200 NO Predicted change in Energy=-6.595704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606388 -0.963528 0.170469 2 6 0 -2.493365 -1.567708 -0.191504 3 6 0 -0.969468 1.634022 0.283969 4 6 0 -1.974637 1.862498 1.103914 5 6 0 -3.419046 1.491329 0.840736 6 6 0 -3.733268 0.025310 1.310401 7 1 0 0.042791 1.879493 0.545107 8 1 0 -1.564020 -1.409668 0.322813 9 1 0 -2.454981 -2.226184 -1.038885 10 1 0 -4.507867 -1.141229 -0.391009 11 1 0 -1.780354 2.318195 2.059996 12 1 0 -4.065969 2.174878 1.378154 13 1 0 -3.648633 1.581262 -0.213695 14 1 0 -3.062420 -0.238082 2.118615 15 1 0 -4.744737 -0.006330 1.698340 16 1 0 -1.107148 1.164781 -0.672085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317147 0.000000 3 C 3.703174 3.577626 0.000000 4 C 3.394164 3.703174 1.317147 0.000000 5 C 2.551603 3.358587 2.516105 1.514379 0.000000 6 C 1.514379 2.516105 3.358587 2.551603 1.571156 7 H 4.641081 4.342566 1.073833 2.093460 3.496053 8 H 2.096072 1.073862 3.101459 3.389070 3.482119 9 H 2.093460 1.073833 4.342566 4.641081 4.275780 10 H 1.076801 2.068793 4.547293 4.204096 3.103722 11 H 4.204096 4.547293 2.068793 1.076801 2.203545 12 H 3.394011 4.352454 3.328376 2.132242 1.083774 13 H 2.573970 3.354273 2.725506 2.148825 1.082877 14 H 2.148825 2.725506 3.354273 2.573970 2.179683 15 H 2.132242 3.328376 4.352454 3.394011 2.176217 16 H 3.389070 3.101459 1.073862 2.096072 2.782109 6 7 8 9 10 6 C 0.000000 7 H 4.275780 0.000000 8 H 2.782109 3.667402 0.000000 9 H 3.496053 5.060087 1.820639 0.000000 10 H 2.203545 5.541621 3.041026 2.410645 0.000000 11 H 3.103722 2.410645 4.118443 5.541621 5.041266 12 H 2.176217 4.202753 4.496940 5.273206 3.784412 13 H 2.179683 3.780389 3.684986 4.074603 2.860363 14 H 1.082877 4.074603 2.615860 3.780389 3.033679 15 H 1.083774 5.273206 3.738769 4.202753 2.389453 16 H 3.482119 1.820639 2.797561 3.667402 4.118443 11 12 13 14 15 11 H 0.000000 12 H 2.389453 0.000000 13 H 3.033679 1.749437 0.000000 14 H 2.860363 2.716204 3.015514 0.000000 15 H 3.784412 2.306710 2.716204 1.749437 0.000000 16 H 3.041026 3.738769 2.615860 3.684986 4.496940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143317 -1.691020 0.112999 2 6 0 0.143317 -1.783063 -1.169283 3 6 0 -0.143317 1.783063 -1.169283 4 6 0 0.143317 1.691020 0.112999 5 6 0 -0.426615 0.659646 1.064203 6 6 0 0.426615 -0.659646 1.064203 7 1 0 0.327886 2.508707 -1.805307 8 1 0 0.838517 -1.119587 -1.648530 9 1 0 -0.327886 -2.508707 -1.805307 10 1 0 -0.862549 -2.368460 0.541111 11 1 0 0.862549 2.368460 0.541111 12 1 0 -0.435904 1.067808 2.068137 13 1 0 -1.448200 0.419581 0.797079 14 1 0 1.448200 -0.419581 0.797079 15 1 0 0.435904 -1.067808 2.068137 16 1 0 -0.838517 1.119587 -1.648530 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2769713 2.5569896 1.8888817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.6698772195 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.685873264 A.U. after 11 cycles Convg = 0.2255D-08 -V/T = 2.0019 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 0.001446992 0.000449378 -0.000210241 2 6 0.001384387 0.000586616 0.000062570 3 6 0.000142181 -0.001186705 -0.000914371 4 6 0.000446289 -0.001193621 -0.000846180 5 6 -0.000220229 -0.000878058 0.000209372 6 6 0.000231290 0.000873710 -0.000215544 7 1 -0.000403500 0.001114725 0.000507587 8 1 -0.000994943 -0.000797524 0.001626342 9 1 -0.001131315 -0.000511394 0.000348815 10 1 0.000313815 0.000733025 -0.000342491 11 1 -0.000018060 -0.000849286 0.000177464 12 1 0.000333099 0.000729288 -0.000148105 13 1 0.000087360 0.000296580 0.000210415 14 1 -0.000287423 -0.000217935 -0.000098783 15 1 -0.000157015 -0.000798506 0.000049853 16 1 -0.001172930 0.001649708 -0.000416702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649708 RMS 0.000734834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001118614 RMS 0.000486923 Search for a local minimum. Step number 15 out of a maximum of 100 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 14 15 DE= -1.06D-03 DEPred=-6.60D-04 R= 1.61D+00 SS= 1.41D+00 RLast= 6.03D-01 DXNew= 5.0454D+00 1.8080D+00 Trust test= 1.61D+00 RLast= 6.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00624 0.00975 0.01534 0.01781 Eigenvalues --- 0.02058 0.02994 0.03596 0.04188 0.04262 Eigenvalues --- 0.04536 0.05162 0.05288 0.06864 0.07647 Eigenvalues --- 0.08942 0.09456 0.10129 0.10645 0.11513 Eigenvalues --- 0.12424 0.13280 0.15848 0.15995 0.16082 Eigenvalues --- 0.17190 0.19356 0.27289 0.28153 0.28197 Eigenvalues --- 0.34107 0.34446 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37379 0.38126 Eigenvalues --- 0.50899 0.72791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.09583881D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684809831116 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.77578 0.00000 0.00286 0.22136 RFO step: Lambda=-9.11622162D-04 EMin= 1.68163781D-03 Iteration 1 RMS(Cart)= 0.02992902 RMS(Int)= 0.00058279 Iteration 2 RMS(Cart)= 0.00059950 RMS(Int)= 0.00029107 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029107 ClnCor: largest displacement from symmetrization is 7.48D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48905 -0.00112 -0.00017 0.00023 0.00007 2.48912 R2 2.86176 -0.00106 0.00081 -0.00335 -0.00245 2.85931 R3 2.03486 -0.00021 -0.00022 -0.00007 -0.00029 2.03457 R4 2.02931 -0.00044 -0.00123 -0.00067 -0.00181 2.02750 R5 2.02925 0.00000 0.00016 0.00014 0.00030 2.02955 R6 5.86091 0.00027 -0.18272 0.26384 0.08101 5.94192 R7 2.48905 -0.00112 -0.00017 0.00023 0.00007 2.48912 R8 2.02925 0.00000 0.00016 0.00014 0.00030 2.02955 R9 5.86091 0.00027 -0.18272 0.26384 0.08101 5.94192 R10 2.02931 -0.00044 -0.00123 -0.00067 -0.00181 2.02750 R11 2.86176 -0.00106 0.00081 -0.00335 -0.00245 2.85931 R12 2.03486 -0.00021 -0.00022 -0.00007 -0.00029 2.03457 R13 2.96906 -0.00090 -0.00305 -0.00226 -0.00519 2.96386 R14 2.04804 0.00019 0.00036 0.00092 0.00128 2.04932 R15 2.04634 -0.00020 -0.00031 0.00008 -0.00023 2.04611 R16 2.04634 -0.00020 -0.00031 0.00008 -0.00023 2.04611 R17 2.04804 0.00019 0.00036 0.00092 0.00128 2.04932 A1 2.18607 0.00028 0.00017 0.00287 0.00211 2.18818 A2 2.08110 -0.00003 0.00018 -0.00100 -0.00038 2.08072 A3 2.01542 -0.00024 -0.00038 -0.00148 -0.00143 2.01399 A4 2.13197 -0.00007 -0.00324 -0.00076 -0.00473 2.12724 A5 2.12745 -0.00070 -0.00235 -0.00294 -0.00479 2.12266 A6 1.58694 -0.00059 0.02067 -0.05323 -0.03291 1.55403 A7 2.02334 0.00078 0.00563 0.00401 0.00980 2.03313 A8 1.11269 0.00090 -0.02102 0.06147 0.04026 1.15295 A9 1.98449 0.00040 -0.00192 0.01077 0.00877 1.99326 A10 2.12745 -0.00070 -0.00235 -0.00294 -0.00479 2.12266 A11 1.58694 -0.00059 0.02067 -0.05323 -0.03291 1.55403 A12 2.13197 -0.00007 -0.00324 -0.00076 -0.00473 2.12724 A13 1.98449 0.00040 -0.00192 0.01077 0.00877 1.99326 A14 2.02334 0.00078 0.00563 0.00401 0.00980 2.03313 A15 1.11269 0.00090 -0.02102 0.06147 0.04026 1.15295 A16 2.18607 0.00028 0.00017 0.00287 0.00211 2.18818 A17 2.08110 -0.00003 0.00018 -0.00100 -0.00038 2.08072 A18 2.01542 -0.00024 -0.00038 -0.00148 -0.00143 2.01399 A19 1.94712 -0.00003 -0.00253 0.00930 0.00688 1.95400 A20 1.90559 -0.00010 -0.00132 -0.00457 -0.00578 1.89981 A21 1.92953 -0.00046 0.00015 -0.00566 -0.00575 1.92378 A22 1.89747 0.00029 0.00473 0.00078 0.00542 1.90289 A23 1.90304 0.00049 0.00026 0.00287 0.00320 1.90624 A24 1.87959 -0.00017 -0.00118 -0.00306 -0.00425 1.87534 A25 1.94712 -0.00003 -0.00253 0.00930 0.00688 1.95400 A26 1.92953 -0.00046 0.00015 -0.00566 -0.00575 1.92378 A27 1.90559 -0.00010 -0.00132 -0.00457 -0.00578 1.89981 A28 1.90304 0.00049 0.00026 0.00287 0.00320 1.90624 A29 1.89747 0.00029 0.00473 0.00078 0.00542 1.90289 A30 1.87959 -0.00017 -0.00118 -0.00306 -0.00425 1.87534 A31 1.88003 -0.00072 0.02204 -0.04641 -0.02458 1.85545 A32 1.88003 -0.00072 0.02204 -0.04641 -0.02458 1.85545 D1 0.01753 -0.00007 -0.00784 -0.01198 -0.01962 -0.00210 D2 -3.09097 -0.00060 -0.00965 -0.02353 -0.03318 -3.12415 D3 -1.01542 -0.00078 0.00245 -0.04964 -0.04724 -1.06266 D4 3.12029 0.00017 -0.00876 0.00050 -0.00804 3.11225 D5 0.01179 -0.00036 -0.01056 -0.01105 -0.02159 -0.00980 D6 2.08734 -0.00054 0.00153 -0.03716 -0.03565 2.05169 D7 1.52436 0.00049 -0.02410 0.04643 0.02240 1.54676 D8 -0.59647 0.00021 -0.02284 0.04035 0.01764 -0.57883 D9 -2.66121 0.00076 -0.02068 0.05027 0.02969 -2.63152 D10 -1.57970 0.00026 -0.02323 0.03436 0.01119 -1.56851 D11 2.58266 -0.00002 -0.02196 0.02828 0.00642 2.58908 D12 0.51792 0.00053 -0.01980 0.03820 0.01847 0.53639 D13 -0.98379 -0.00018 -0.00763 0.00149 -0.00622 -0.99001 D14 2.12656 0.00029 -0.00603 0.01228 0.00643 2.13299 D15 0.29414 -0.00021 0.00691 -0.02168 -0.01571 0.27844 D16 1.20388 0.00064 0.00566 0.05036 0.05577 1.25966 D17 -0.99238 0.00067 0.01608 0.04016 0.05585 -0.93653 D18 -2.88463 -0.00035 0.01433 0.02121 0.03519 -2.84944 D19 -3.09097 -0.00060 -0.00965 -0.02353 -0.03318 -3.12415 D20 0.01179 -0.00036 -0.01056 -0.01105 -0.02159 -0.00980 D21 -1.01542 -0.00078 0.00245 -0.04964 -0.04724 -1.06266 D22 2.08734 -0.00054 0.00153 -0.03716 -0.03565 2.05169 D23 0.01753 -0.00007 -0.00784 -0.01198 -0.01962 -0.00210 D24 3.12029 0.00017 -0.00876 0.00050 -0.00804 3.11225 D25 1.20388 0.00064 0.00566 0.05036 0.05577 1.25966 D26 -2.88463 -0.00035 0.01433 0.02121 0.03519 -2.84944 D27 -0.99238 0.00067 0.01608 0.04016 0.05585 -0.93653 D28 -0.98379 -0.00018 -0.00763 0.00149 -0.00622 -0.99001 D29 2.12656 0.00029 -0.00603 0.01228 0.00643 2.13299 D30 0.29414 -0.00021 0.00691 -0.02168 -0.01571 0.27844 D31 1.52436 0.00049 -0.02410 0.04643 0.02240 1.54676 D32 -2.66121 0.00076 -0.02068 0.05027 0.02969 -2.63152 D33 -0.59647 0.00021 -0.02284 0.04035 0.01764 -0.57883 D34 -1.57970 0.00026 -0.02323 0.03436 0.01119 -1.56851 D35 0.51792 0.00053 -0.01980 0.03820 0.01847 0.53639 D36 2.58266 -0.00002 -0.02196 0.02828 0.00642 2.58908 D37 -1.65865 0.00051 0.02879 0.00662 0.03583 -1.62282 D38 0.47747 0.00024 0.02751 0.00759 0.03534 0.51280 D39 2.52215 0.00047 0.02894 0.00597 0.03510 2.55725 D40 2.52215 0.00047 0.02894 0.00597 0.03510 2.55725 D41 -1.62492 0.00020 0.02766 0.00694 0.03461 -1.59031 D42 0.41976 0.00043 0.02908 0.00532 0.03438 0.45414 D43 0.47747 0.00024 0.02751 0.00759 0.03534 0.51280 D44 2.61358 -0.00002 0.02623 0.00855 0.03485 2.64843 D45 -1.62492 0.00020 0.02766 0.00694 0.03461 -1.59031 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.089055 0.001800 NO RMS Displacement 0.030031 0.001200 NO Predicted change in Energy=-3.205317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.597089 -0.957176 0.158581 2 6 0 -2.486280 -1.584523 -0.169320 3 6 0 -0.974756 1.650131 0.260782 4 6 0 -1.965606 1.848940 1.105573 5 6 0 -3.414854 1.493432 0.855157 6 6 0 -3.743847 0.025718 1.299544 7 1 0 0.037036 1.912166 0.507915 8 1 0 -1.570834 -1.435248 0.369938 9 1 0 -2.446287 -2.260012 -1.003333 10 1 0 -4.484742 -1.118380 -0.429002 11 1 0 -1.755259 2.276391 2.071082 12 1 0 -4.044948 2.180302 1.409438 13 1 0 -3.652776 1.609774 -0.194707 14 1 0 -3.093677 -0.252679 2.119380 15 1 0 -4.763804 -0.012523 1.665965 16 1 0 -1.131789 1.202725 -0.701660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317186 0.000000 3 C 3.699341 3.596204 0.000000 4 C 3.381245 3.699341 1.317186 0.000000 5 C 2.554194 3.374257 2.516329 1.513081 0.000000 6 C 1.513081 2.516329 3.374257 2.554194 1.568407 7 H 4.643492 4.364929 1.073993 2.090877 3.494490 8 H 2.092590 1.072905 3.144326 3.388642 3.494712 9 H 2.090877 1.073993 4.364929 4.643492 4.298889 10 H 1.076647 2.068471 4.523323 4.184011 3.100852 11 H 4.184011 4.523323 2.068471 1.076647 2.201307 12 H 3.407197 4.369878 3.320628 2.127393 1.084453 13 H 2.591747 3.400720 2.716779 2.143472 1.082755 14 H 2.143472 2.716779 3.400720 2.591747 2.179522 15 H 2.127393 3.320628 4.369878 3.407197 2.178296 16 H 3.388642 3.144326 1.072905 2.092590 2.778592 6 7 8 9 10 6 C 0.000000 7 H 4.298889 0.000000 8 H 2.778592 3.716108 0.000000 9 H 3.494490 5.085059 1.825521 0.000000 10 H 2.201307 5.523449 3.038021 2.405925 0.000000 11 H 3.100852 2.405925 4.087073 5.523449 5.022446 12 H 2.178296 4.188943 4.502666 5.300337 3.801918 13 H 2.179522 3.768267 3.731685 4.133368 2.861797 14 H 1.082755 4.133368 2.603472 3.768267 3.029645 15 H 1.084453 5.300337 3.728121 4.188943 2.385305 16 H 3.494712 1.825521 2.880969 3.716108 4.087073 11 12 13 14 15 11 H 0.000000 12 H 2.385305 0.000000 13 H 3.029645 1.747165 0.000000 14 H 2.861797 2.707089 3.022635 0.000000 15 H 3.801918 2.321861 2.707089 1.747165 0.000000 16 H 3.038021 3.728121 2.603472 3.731685 4.502666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161748 -1.682867 0.103710 2 6 0 0.161748 -1.790812 -1.168563 3 6 0 -0.161748 1.790812 -1.168563 4 6 0 0.161748 1.682867 0.103710 5 6 0 -0.410030 0.668469 1.069878 6 6 0 0.410030 -0.668469 1.069878 7 1 0 0.294836 2.525377 -1.805278 8 1 0 0.880599 -1.139974 -1.627680 9 1 0 -0.294836 -2.525377 -1.805278 10 1 0 -0.908614 -2.341081 0.513728 11 1 0 0.908614 2.341081 0.513728 12 1 0 -0.398155 1.090519 2.068763 13 1 0 -1.441549 0.453891 0.820317 14 1 0 1.441549 -0.453891 0.820317 15 1 0 0.398155 -1.090519 2.068763 16 1 0 -0.880599 1.139974 -1.627680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2667506 2.5498866 1.8850884 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.5878892873 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.686472907 A.U. after 10 cycles Convg = 0.8243D-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 0.001181789 0.000302179 -0.000965100 2 6 -0.000362488 0.000504264 0.000495571 3 6 -0.000779813 -0.000055229 0.000141815 4 6 0.001003278 -0.001161123 -0.000254133 5 6 -0.000615581 -0.000182446 -0.000399033 6 6 0.000177333 0.000354720 0.000643569 7 1 -0.000175549 -0.000414516 0.000146301 8 1 -0.000085298 -0.001429288 0.001547543 9 1 0.000046973 0.000465059 -0.000074558 10 1 0.000102159 0.000319356 -0.000213392 11 1 0.000028399 -0.000370678 0.000140543 12 1 0.000066685 -0.000171077 0.000077746 13 1 -0.000328570 -0.000300368 -0.000111776 14 1 0.000126469 0.000379813 0.000224544 15 1 0.000056865 0.000122510 -0.000146685 16 1 -0.000442652 0.001636824 -0.001252955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636824 RMS 0.000602064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001318467 RMS 0.000398837 Search for a local minimum. Step number 16 out of a maximum of 100 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 15 16 DE= -6.00D-04 DEPred=-3.21D-04 R= 1.87D+00 SS= 1.41D+00 RLast= 2.50D-01 DXNew= 5.0454D+00 7.5091D-01 Trust test= 1.87D+00 RLast= 2.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00159 0.00332 0.00988 0.01223 0.01789 Eigenvalues --- 0.01879 0.02499 0.03638 0.04289 0.04642 Eigenvalues --- 0.04677 0.05242 0.05268 0.06712 0.07094 Eigenvalues --- 0.09037 0.10132 0.10137 0.10354 0.11347 Eigenvalues --- 0.13310 0.13330 0.15893 0.15998 0.16034 Eigenvalues --- 0.16994 0.19388 0.27031 0.28128 0.28719 Eigenvalues --- 0.34386 0.34662 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37563 0.38139 Eigenvalues --- 0.50876 0.71988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.11558726D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684809831116 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.82702 0.00000 0.00000 0.00226 0.17072 Point # 5 is marked for removal RFO step: Lambda=-1.18587312D-03 EMin= 1.59360720D-03 Iteration 1 RMS(Cart)= 0.04733190 RMS(Int)= 0.00160479 Iteration 2 RMS(Cart)= 0.00166956 RMS(Int)= 0.00056095 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00056095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056095 ClnCor: largest displacement from symmetrization is 2.93D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48912 -0.00091 -0.00014 0.00105 0.00093 2.49006 R2 2.85931 -0.00004 0.00105 -0.00101 0.00032 2.85963 R3 2.03457 -0.00002 -0.00012 0.00047 0.00035 2.03492 R4 2.02750 0.00005 -0.00064 -0.00010 -0.00062 2.02688 R5 2.02955 -0.00023 0.00007 -0.00055 -0.00048 2.02907 R6 5.94192 0.00014 -0.15496 0.25601 0.10079 6.04270 R7 2.48912 -0.00091 -0.00014 0.00105 0.00093 2.49006 R8 2.02955 -0.00023 0.00007 -0.00055 -0.00048 2.02907 R9 5.94192 0.00014 -0.15496 0.25601 0.10079 6.04270 R10 2.02750 0.00005 -0.00064 -0.00010 -0.00062 2.02688 R11 2.85931 -0.00004 0.00105 -0.00101 0.00032 2.85963 R12 2.03457 -0.00002 -0.00012 0.00047 0.00035 2.03492 R13 2.96386 -0.00132 -0.00146 -0.01404 -0.01517 2.94869 R14 2.04932 -0.00011 0.00006 0.00128 0.00133 2.05065 R15 2.04611 0.00015 -0.00020 0.00092 0.00073 2.04684 R16 2.04611 0.00015 -0.00020 0.00092 0.00073 2.04684 R17 2.04932 -0.00011 0.00006 0.00128 0.00133 2.05065 A1 2.18818 0.00014 -0.00023 0.00222 0.00050 2.18868 A2 2.08072 -0.00003 0.00020 -0.00200 -0.00109 2.07963 A3 2.01399 -0.00010 -0.00005 0.00016 0.00082 2.01481 A4 2.12724 0.00022 -0.00168 -0.00490 -0.00766 2.11957 A5 2.12266 -0.00017 -0.00099 -0.00542 -0.00591 2.11675 A6 1.55403 -0.00033 0.02164 -0.07431 -0.05415 1.49988 A7 2.03313 -0.00005 0.00265 0.01062 0.01372 2.04686 A8 1.15295 0.00103 -0.02318 0.10213 0.07906 1.23201 A9 1.99326 -0.00038 -0.00300 -0.00176 -0.00490 1.98837 A10 2.12266 -0.00017 -0.00099 -0.00542 -0.00591 2.11675 A11 1.55403 -0.00033 0.02164 -0.07431 -0.05415 1.49988 A12 2.12724 0.00022 -0.00168 -0.00490 -0.00766 2.11957 A13 1.99326 -0.00038 -0.00300 -0.00176 -0.00490 1.98837 A14 2.03313 -0.00005 0.00265 0.01062 0.01372 2.04686 A15 1.15295 0.00103 -0.02318 0.10213 0.07906 1.23201 A16 2.18818 0.00014 -0.00023 0.00222 0.00050 2.18868 A17 2.08072 -0.00003 0.00020 -0.00200 -0.00109 2.07963 A18 2.01399 -0.00010 -0.00005 0.00016 0.00082 2.01481 A19 1.95400 -0.00037 -0.00314 -0.00021 -0.00378 1.95022 A20 1.89981 0.00035 -0.00002 -0.00364 -0.00334 1.89647 A21 1.92378 0.00018 0.00111 0.00126 0.00232 1.92610 A22 1.90289 -0.00034 0.00271 0.00250 0.00543 1.90831 A23 1.90624 0.00017 -0.00035 0.00190 0.00157 1.90781 A24 1.87534 0.00003 -0.00018 -0.00187 -0.00211 1.87323 A25 1.95400 -0.00037 -0.00314 -0.00021 -0.00378 1.95022 A26 1.92378 0.00018 0.00111 0.00126 0.00232 1.92610 A27 1.89981 0.00035 -0.00002 -0.00364 -0.00334 1.89647 A28 1.90624 0.00017 -0.00035 0.00190 0.00157 1.90781 A29 1.90289 -0.00034 0.00271 0.00250 0.00543 1.90831 A30 1.87534 0.00003 -0.00018 -0.00187 -0.00211 1.87323 A31 1.85545 -0.00100 0.02125 -0.07364 -0.05326 1.80220 A32 1.85545 -0.00100 0.02125 -0.07364 -0.05326 1.80220 D1 -0.00210 0.00026 -0.00265 -0.02015 -0.02262 -0.02471 D2 -3.12415 0.00005 -0.00170 -0.03924 -0.04061 3.11843 D3 -1.06266 -0.00069 0.01006 -0.09426 -0.08397 -1.14663 D4 3.11225 0.00045 -0.00536 -0.00222 -0.00763 3.10462 D5 -0.00980 0.00024 -0.00441 -0.02131 -0.02563 -0.03543 D6 2.05169 -0.00050 0.00735 -0.07634 -0.06899 1.98270 D7 1.54676 0.00066 -0.02247 0.06860 0.04576 1.59252 D8 -0.57883 0.00057 -0.02067 0.06544 0.04471 -0.53412 D9 -2.63152 0.00023 -0.02108 0.06915 0.04792 -2.58361 D10 -1.56851 0.00048 -0.01985 0.05131 0.03130 -1.53722 D11 2.58908 0.00039 -0.01805 0.04815 0.03025 2.61933 D12 0.53639 0.00005 -0.01847 0.05186 0.03345 0.56985 D13 -0.99001 -0.00028 -0.00481 -0.01701 -0.02132 -1.01132 D14 2.13299 -0.00009 -0.00576 0.00099 -0.00421 2.12878 D15 0.27844 -0.00006 0.00804 -0.03339 -0.02733 0.25110 D16 1.25966 0.00040 -0.00529 0.10125 0.09505 1.35471 D17 -0.93653 0.00031 0.00274 0.10013 0.10232 -0.83421 D18 -2.84944 -0.00007 0.00497 0.05488 0.05978 -2.78966 D19 -3.12415 0.00005 -0.00170 -0.03924 -0.04061 3.11843 D20 -0.00980 0.00024 -0.00441 -0.02131 -0.02563 -0.03543 D21 -1.06266 -0.00069 0.01006 -0.09426 -0.08397 -1.14663 D22 2.05169 -0.00050 0.00735 -0.07634 -0.06899 1.98270 D23 -0.00210 0.00026 -0.00265 -0.02015 -0.02262 -0.02471 D24 3.11225 0.00045 -0.00536 -0.00222 -0.00763 3.10462 D25 1.25966 0.00040 -0.00529 0.10125 0.09505 1.35471 D26 -2.84944 -0.00007 0.00497 0.05488 0.05978 -2.78966 D27 -0.93653 0.00031 0.00274 0.10013 0.10232 -0.83421 D28 -0.99001 -0.00028 -0.00481 -0.01701 -0.02132 -1.01132 D29 2.13299 -0.00009 -0.00576 0.00099 -0.00421 2.12878 D30 0.27844 -0.00006 0.00804 -0.03339 -0.02733 0.25110 D31 1.54676 0.00066 -0.02247 0.06860 0.04576 1.59252 D32 -2.63152 0.00023 -0.02108 0.06915 0.04792 -2.58361 D33 -0.57883 0.00057 -0.02067 0.06544 0.04471 -0.53412 D34 -1.56851 0.00048 -0.01985 0.05131 0.03130 -1.53722 D35 0.53639 0.00005 -0.01847 0.05186 0.03345 0.56985 D36 2.58908 0.00039 -0.01805 0.04815 0.03025 2.61933 D37 -1.62282 0.00012 0.01601 0.03655 0.05315 -1.56966 D38 0.51280 0.00022 0.01511 0.03933 0.05467 0.56747 D39 2.55725 0.00015 0.01625 0.03957 0.05613 2.61338 D40 2.55725 0.00015 0.01625 0.03957 0.05613 2.61338 D41 -1.59031 0.00025 0.01535 0.04235 0.05764 -1.53267 D42 0.45414 0.00018 0.01649 0.04259 0.05910 0.51323 D43 0.51280 0.00022 0.01511 0.03933 0.05467 0.56747 D44 2.64843 0.00032 0.01421 0.04211 0.05618 2.70461 D45 -1.59031 0.00025 0.01535 0.04235 0.05764 -1.53267 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.165097 0.001800 NO RMS Displacement 0.047785 0.001200 NO Predicted change in Energy=-5.943483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575529 -0.937246 0.141395 2 6 0 -2.468804 -1.598381 -0.131261 3 6 0 -0.989931 1.663084 0.221438 4 6 0 -1.955355 1.816505 1.105010 5 6 0 -3.415593 1.494492 0.872761 6 6 0 -3.758087 0.030545 1.290298 7 1 0 0.023655 1.933394 0.450543 8 1 0 -1.581291 -1.470555 0.457304 9 1 0 -2.418871 -2.286757 -0.953792 10 1 0 -4.434770 -1.067850 -0.494389 11 1 0 -1.714372 2.190144 2.085772 12 1 0 -4.019791 2.184341 1.452953 13 1 0 -3.672147 1.638980 -0.169589 14 1 0 -3.135521 -0.257821 2.128419 15 1 0 -4.789931 -0.016179 1.622992 16 1 0 -1.183174 1.262343 -0.754518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317681 0.000000 3 C 3.667893 3.598418 0.000000 4 C 3.337164 3.667893 1.317681 0.000000 5 C 2.544371 3.386788 2.517237 1.513250 0.000000 6 C 1.513250 2.517237 3.386788 2.544371 1.560378 7 H 4.614138 4.361683 1.073738 2.087695 3.492754 8 H 2.088350 1.072580 3.197660 3.371085 3.511235 9 H 2.087695 1.073738 4.361683 4.614138 4.315969 10 H 1.076834 2.068417 4.453911 4.126145 3.077891 11 H 4.126145 4.453911 2.068417 1.076834 2.202153 12 H 3.414946 4.384550 3.311857 2.125621 1.085159 13 H 2.596726 3.453985 2.710677 2.145575 1.083139 14 H 2.145575 2.710677 3.453985 2.596726 2.173872 15 H 2.125621 3.311857 4.384550 3.414946 2.175725 16 H 3.371085 3.197660 1.072580 2.088350 2.772296 6 7 8 9 10 6 C 0.000000 7 H 4.315969 0.000000 8 H 2.772296 3.763345 0.000000 9 H 3.492754 5.074225 1.832735 0.000000 10 H 2.202153 5.456914 3.034836 2.400131 0.000000 11 H 3.077891 2.400131 4.008783 5.456914 4.967124 12 H 2.175725 4.173399 4.505094 5.324104 3.813278 13 H 2.173872 3.759015 3.799195 4.194888 2.830904 14 H 1.083139 4.194888 2.584373 3.759015 3.036991 15 H 1.085159 5.324104 3.710715 4.173399 2.390701 16 H 3.511235 1.832735 3.015915 3.763345 4.008783 11 12 13 14 15 11 H 0.000000 12 H 2.390701 0.000000 13 H 3.036991 1.746688 0.000000 14 H 2.830904 2.683718 3.027650 0.000000 15 H 3.813278 2.337588 2.683718 1.746688 0.000000 16 H 3.034836 3.710715 2.584373 3.799195 4.505094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104095 -1.665332 0.086971 2 6 0 0.502676 -1.727562 -1.167438 3 6 0 -0.502676 1.727562 -1.167438 4 6 0 -0.104095 1.665332 0.086971 5 6 0 -0.502676 0.596667 1.081463 6 6 0 0.502676 -0.596667 1.081463 7 1 0 -0.194366 2.529657 -1.811256 8 1 0 1.146408 -0.979635 -1.587725 9 1 0 0.194366 -2.529657 -1.811256 10 1 0 -0.569680 -2.417342 0.461243 11 1 0 0.569680 2.417342 0.461243 12 1 0 -0.535450 1.038928 2.071868 13 1 0 -1.496613 0.227632 0.859892 14 1 0 1.496613 -0.227632 0.859892 15 1 0 0.535450 -1.038928 2.071868 16 1 0 -1.146408 0.979635 -1.587725 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2235584 2.5721152 1.8985881 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.8223309878 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.687198895 A.U. after 12 cycles Convg = 0.6031D-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 0.001307040 -0.001099432 -0.000121781 2 6 -0.002718094 0.001085089 0.001754961 3 6 -0.002908428 0.001126681 0.001384550 4 6 0.001158626 0.000130186 -0.001254022 5 6 0.000421089 0.001612332 -0.000004384 6 6 -0.000707973 -0.001499558 0.000164461 7 1 0.000509548 -0.002290710 -0.000440953 8 1 0.000488151 -0.002469551 0.000992469 9 1 0.001749946 0.001402509 -0.000819810 10 1 -0.000155772 0.000216209 0.000314561 11 1 -0.000412195 0.000007057 0.000002356 12 1 0.000035329 -0.000599169 0.000140720 13 1 0.000075166 -0.000212105 -0.000055851 14 1 0.000183667 0.000110359 -0.000088574 15 1 0.000227097 0.000496010 -0.000287149 16 1 0.000746803 0.001984093 -0.001681554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908428 RMS 0.001136174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001343429 RMS 0.000551607 Search for a local minimum. Step number 17 out of a maximum of 100 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 16 17 DE= -7.26D-04 DEPred=-5.94D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0454D+00 1.2388D+00 Trust test= 1.22D+00 RLast= 4.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00133 0.00220 0.01014 0.01113 0.01807 Eigenvalues --- 0.01924 0.02613 0.03740 0.04440 0.04961 Eigenvalues --- 0.05061 0.05290 0.05305 0.06422 0.07176 Eigenvalues --- 0.09022 0.10121 0.10122 0.10295 0.11155 Eigenvalues --- 0.13346 0.14294 0.15909 0.16000 0.16137 Eigenvalues --- 0.17447 0.19397 0.27489 0.28071 0.29288 Eigenvalues --- 0.34819 0.34820 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37247 0.37547 0.38180 Eigenvalues --- 0.50793 0.71666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.33542049D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.685873264317 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91569 0.00000 0.00000 0.00125 0.08306 Point # 5 is marked for removal RFO step: Lambda=-1.16476676D-03 EMin= 1.32567897D-03 Iteration 1 RMS(Cart)= 0.05389474 RMS(Int)= 0.00208942 Iteration 2 RMS(Cart)= 0.00228563 RMS(Int)= 0.00062665 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00062664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062664 ClnCor: largest displacement from symmetrization is 9.09D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49006 -0.00134 -0.00035 -0.00030 -0.00040 2.48966 R2 2.85963 -0.00053 0.00067 -0.00318 -0.00260 2.85703 R3 2.03492 -0.00009 -0.00004 0.00026 0.00021 2.03514 R4 2.02688 0.00009 -0.00015 0.00003 0.00004 2.02692 R5 2.02907 -0.00019 0.00002 -0.00058 -0.00057 2.02850 R6 6.04270 0.00048 -0.06661 0.26779 0.20094 6.24365 R7 2.49006 -0.00134 -0.00035 -0.00030 -0.00040 2.48966 R8 2.02907 -0.00019 0.00002 -0.00058 -0.00057 2.02850 R9 6.04270 0.00048 -0.06661 0.26779 0.20094 6.24365 R10 2.02688 0.00009 -0.00015 0.00003 0.00004 2.02692 R11 2.85963 -0.00053 0.00067 -0.00318 -0.00260 2.85703 R12 2.03492 -0.00009 -0.00004 0.00026 0.00021 2.03514 R13 2.94869 0.00092 0.00160 -0.00666 -0.00452 2.94416 R14 2.05065 -0.00033 -0.00020 0.00073 0.00053 2.05118 R15 2.04684 0.00001 -0.00012 0.00058 0.00046 2.04730 R16 2.04684 0.00001 -0.00012 0.00058 0.00046 2.04730 R17 2.05065 -0.00033 -0.00020 0.00073 0.00053 2.05118 A1 2.18868 -0.00012 -0.00039 -0.00080 -0.00220 2.18649 A2 2.07963 0.00047 0.00048 0.00190 0.00290 2.08253 A3 2.01481 -0.00035 -0.00017 -0.00100 -0.00065 2.01416 A4 2.11957 0.00072 -0.00006 -0.00376 -0.00403 2.11554 A5 2.11675 0.00048 0.00069 -0.00024 -0.00026 2.11650 A6 1.49988 0.00004 0.01416 -0.08101 -0.06785 1.43204 A7 2.04686 -0.00120 -0.00066 0.00403 0.00425 2.05111 A8 1.23201 0.00106 -0.01673 0.12351 0.10661 1.33862 A9 1.98837 -0.00134 -0.00186 -0.02563 -0.02750 1.96086 A10 2.11675 0.00048 0.00069 -0.00024 -0.00026 2.11650 A11 1.49988 0.00004 0.01416 -0.08101 -0.06785 1.43204 A12 2.11957 0.00072 -0.00006 -0.00376 -0.00403 2.11554 A13 1.98837 -0.00134 -0.00186 -0.02563 -0.02750 1.96086 A14 2.04686 -0.00120 -0.00066 0.00403 0.00425 2.05111 A15 1.23201 0.00106 -0.01673 0.12351 0.10661 1.33862 A16 2.18868 -0.00012 -0.00039 -0.00080 -0.00220 2.18649 A17 2.07963 0.00047 0.00048 0.00190 0.00290 2.08253 A18 2.01481 -0.00035 -0.00017 -0.00100 -0.00065 2.01416 A19 1.95022 -0.00012 -0.00144 -0.00008 -0.00248 1.94773 A20 1.89647 0.00041 0.00082 -0.00112 0.00038 1.89685 A21 1.92610 -0.00009 0.00031 -0.00228 -0.00205 1.92405 A22 1.90831 -0.00044 0.00052 0.00166 0.00236 1.91067 A23 1.90781 0.00007 -0.00059 0.00195 0.00172 1.90953 A24 1.87323 0.00018 0.00046 -0.00012 0.00020 1.87343 A25 1.95022 -0.00012 -0.00144 -0.00008 -0.00248 1.94773 A26 1.92610 -0.00009 0.00031 -0.00228 -0.00205 1.92405 A27 1.89647 0.00041 0.00082 -0.00112 0.00038 1.89685 A28 1.90781 0.00007 -0.00059 0.00195 0.00172 1.90953 A29 1.90831 -0.00044 0.00052 0.00166 0.00236 1.91067 A30 1.87323 0.00018 0.00046 -0.00012 0.00020 1.87343 A31 1.80220 -0.00115 0.01316 -0.09182 -0.07966 1.72254 A32 1.80220 -0.00115 0.01316 -0.09182 -0.07966 1.72254 D1 -0.02471 0.00054 0.00335 -0.00580 -0.00201 -0.02673 D2 3.11843 0.00094 0.00595 -0.01902 -0.01226 3.10617 D3 -1.14663 -0.00052 0.01389 -0.10138 -0.08662 -1.23325 D4 3.10462 0.00040 0.00018 0.00558 0.00578 3.11040 D5 -0.03543 0.00080 0.00277 -0.00765 -0.00446 -0.03989 D6 1.98270 -0.00067 0.01072 -0.09001 -0.07883 1.90387 D7 1.59252 0.00011 -0.01296 0.06605 0.05287 1.64539 D8 -0.53412 0.00016 -0.01145 0.06521 0.05380 -0.48032 D9 -2.58361 -0.00024 -0.01268 0.06732 0.05450 -2.52911 D10 -1.53722 0.00024 -0.00991 0.05503 0.04532 -1.49189 D11 2.61933 0.00029 -0.00840 0.05419 0.04625 2.66558 D12 0.56985 -0.00011 -0.00963 0.05630 0.04695 0.61680 D13 -1.01132 -0.00040 -0.00048 -0.02977 -0.02868 -1.04000 D14 2.12878 -0.00079 -0.00296 -0.01705 -0.01881 2.10997 D15 0.25110 0.00004 0.00582 -0.03991 -0.03492 0.21619 D16 1.35471 0.00021 -0.01306 0.11595 0.10160 1.45631 D17 -0.83421 -0.00022 -0.01018 0.12273 0.11239 -0.72182 D18 -2.78966 0.00049 -0.00526 0.07162 0.06783 -2.72183 D19 3.11843 0.00094 0.00595 -0.01902 -0.01226 3.10617 D20 -0.03543 0.00080 0.00277 -0.00765 -0.00446 -0.03989 D21 -1.14663 -0.00052 0.01389 -0.10138 -0.08662 -1.23325 D22 1.98270 -0.00067 0.01072 -0.09001 -0.07883 1.90387 D23 -0.02471 0.00054 0.00335 -0.00580 -0.00201 -0.02673 D24 3.10462 0.00040 0.00018 0.00558 0.00578 3.11040 D25 1.35471 0.00021 -0.01306 0.11595 0.10160 1.45631 D26 -2.78966 0.00049 -0.00526 0.07162 0.06783 -2.72183 D27 -0.83421 -0.00022 -0.01018 0.12273 0.11239 -0.72182 D28 -1.01132 -0.00040 -0.00048 -0.02977 -0.02868 -1.04000 D29 2.12878 -0.00079 -0.00296 -0.01705 -0.01881 2.10997 D30 0.25110 0.00004 0.00582 -0.03991 -0.03492 0.21619 D31 1.59252 0.00011 -0.01296 0.06605 0.05287 1.64539 D32 -2.58361 -0.00024 -0.01268 0.06732 0.05450 -2.52911 D33 -0.53412 0.00016 -0.01145 0.06521 0.05380 -0.48032 D34 -1.53722 0.00024 -0.00991 0.05503 0.04532 -1.49189 D35 0.56985 -0.00011 -0.00963 0.05630 0.04695 0.61680 D36 2.61933 0.00029 -0.00840 0.05419 0.04625 2.66558 D37 -1.56966 0.00030 -0.00174 0.05374 0.05289 -1.51678 D38 0.56747 0.00016 -0.00270 0.05216 0.04983 0.61730 D39 2.61338 0.00016 -0.00219 0.05409 0.05243 2.66581 D40 2.61338 0.00016 -0.00219 0.05409 0.05243 2.66581 D41 -1.53267 0.00002 -0.00314 0.05250 0.04937 -1.48330 D42 0.51323 0.00002 -0.00263 0.05443 0.05197 0.56520 D43 0.56747 0.00016 -0.00270 0.05216 0.04983 0.61730 D44 2.70461 0.00001 -0.00365 0.05057 0.04677 2.75138 D45 -1.53267 0.00002 -0.00314 0.05250 0.04937 -1.48330 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.204943 0.001800 NO RMS Displacement 0.054635 0.001200 NO Predicted change in Energy=-7.168938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.553308 -0.921411 0.127824 2 6 0 -2.457885 -1.622105 -0.083843 3 6 0 -1.009327 1.690140 0.178751 4 6 0 -1.945420 1.788030 1.100638 5 6 0 -3.413773 1.497096 0.888357 6 6 0 -3.770694 0.032182 1.280721 7 1 0 0.011559 1.944104 0.392200 8 1 0 -1.608730 -1.535900 0.565755 9 1 0 -2.384607 -2.306182 -0.907819 10 1 0 -4.377153 -1.009966 -0.560110 11 1 0 -1.674389 2.093894 2.097034 12 1 0 -3.995585 2.185642 1.492987 13 1 0 -3.684033 1.668597 -0.146663 14 1 0 -3.173190 -0.267958 2.133144 15 1 0 -4.812286 -0.018208 1.581925 16 1 0 -1.240689 1.361083 -0.815566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317470 0.000000 3 C 3.646180 3.624671 0.000000 4 C 3.297384 3.646180 1.317470 0.000000 5 C 2.539106 3.404161 2.514392 1.511876 0.000000 6 C 1.511876 2.514392 3.404161 2.539106 1.557985 7 H 4.581414 4.363785 1.073437 2.087106 3.489827 8 H 2.085849 1.072601 3.303996 3.383484 3.544195 9 H 2.087106 1.073437 4.363785 4.581414 4.330168 10 H 1.076947 2.070057 4.379354 4.062043 3.051478 11 H 4.062043 4.379354 2.070057 1.076947 2.200574 12 H 3.422434 4.398846 3.300072 2.124903 1.085439 13 H 2.607791 3.512279 2.694515 2.143082 1.083383 14 H 2.143082 2.694515 3.512279 2.607791 2.173198 15 H 2.124903 3.300072 4.398846 3.422434 2.175551 16 H 3.383484 3.303996 1.072601 2.085849 2.764805 6 7 8 9 10 6 C 0.000000 7 H 4.330168 0.000000 8 H 2.764805 3.842640 0.000000 9 H 3.489827 5.049415 1.834868 0.000000 10 H 2.200574 5.375335 3.034526 2.402357 0.000000 11 H 3.051478 2.402357 3.940118 5.375335 4.898908 12 H 2.175551 4.162605 4.517379 5.341872 3.817422 13 H 2.173198 3.744820 3.883713 4.250498 2.797508 14 H 1.083383 4.250498 2.551847 3.744820 3.041993 15 H 1.085439 5.341872 3.687651 4.162605 2.400258 16 H 3.544195 1.834868 3.230481 3.842640 3.940118 11 12 13 14 15 11 H 0.000000 12 H 2.400258 0.000000 13 H 3.041993 1.747242 0.000000 14 H 2.797508 2.665761 3.034588 0.000000 15 H 3.817422 2.351991 2.665761 1.747242 0.000000 16 H 3.034526 3.687651 2.551847 3.883713 4.517379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006082 -1.648681 0.069201 2 6 0 0.454473 -1.754427 -1.160610 3 6 0 -0.454473 1.754427 -1.160610 4 6 0 0.006082 1.648681 0.069201 5 6 0 -0.454473 0.632679 1.089691 6 6 0 0.454473 -0.632679 1.089691 7 1 0 -0.103128 2.522600 -1.822980 8 1 0 1.200524 -1.080622 -1.534600 9 1 0 0.103128 -2.522600 -1.822980 10 1 0 -0.775961 -2.323297 0.403856 11 1 0 0.775961 2.323297 0.403856 12 1 0 -0.433816 1.093055 2.072444 13 1 0 -1.478656 0.340233 0.891588 14 1 0 1.478656 -0.340233 0.891588 15 1 0 0.433816 -1.093055 2.072444 16 1 0 -1.200524 1.080622 -1.534600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1962868 2.5750722 1.9074445 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.9132118589 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.688135458 A.U. after 11 cycles Convg = 0.5431D-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 0.000763406 -0.001553046 0.000096181 2 6 -0.003474268 0.001182560 0.002024736 3 6 -0.003441615 0.001536055 0.001834219 4 6 0.001037893 0.000844960 -0.001101277 5 6 0.000692567 0.001696014 -0.000056752 6 6 -0.000614067 -0.001726872 0.000012950 7 1 0.000793834 -0.002709611 -0.000807920 8 1 0.000766424 -0.002524537 0.000449865 9 1 0.002357576 0.001470801 -0.000950517 10 1 -0.000030986 0.000209656 0.000204649 11 1 -0.000279536 -0.000087591 -0.000031383 12 1 -0.000095947 -0.000785705 0.000202280 13 1 -0.000175087 -0.000364612 -0.000058891 14 1 0.000176589 0.000364022 0.000058052 15 1 0.000232442 0.000732049 -0.000278442 16 1 0.001290774 0.001715858 -0.001597749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474268 RMS 0.001301300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001575266 RMS 0.000602752 Search for a local minimum. Step number 18 out of a maximum of 100 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 17 18 DE= -9.37D-04 DEPred=-7.17D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 5.0454D+00 1.5529D+00 Trust test= 1.31D+00 RLast= 5.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00058 0.00214 0.01037 0.01092 0.01829 Eigenvalues --- 0.01962 0.02654 0.03822 0.04508 0.04553 Eigenvalues --- 0.05202 0.05219 0.05527 0.06192 0.07183 Eigenvalues --- 0.09015 0.10127 0.10207 0.10229 0.11094 Eigenvalues --- 0.13028 0.13372 0.15870 0.15881 0.16000 Eigenvalues --- 0.16925 0.19331 0.27349 0.28002 0.29173 Eigenvalues --- 0.34971 0.35260 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37269 0.37504 0.38167 Eigenvalues --- 0.50722 0.70722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.19155351D-04. Matrix for removal 2 Erem= -231.685873264317 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.93921 0.00000 0.00000 0.00000 0.06079 Point # 5 is marked for removal RFO step: Lambda=-1.65452277D-03 EMin= 5.77281791D-04 Iteration 1 RMS(Cart)= 0.06877398 RMS(Int)= 0.00862748 Iteration 2 RMS(Cart)= 0.00751845 RMS(Int)= 0.00115904 Iteration 3 RMS(Cart)= 0.00002435 RMS(Int)= 0.00115889 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115889 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48966 -0.00118 -0.00021 -0.00205 -0.00168 2.48798 R2 2.85703 -0.00021 0.00051 -0.00411 -0.00407 2.85296 R3 2.03514 -0.00012 -0.00004 0.00003 -0.00001 2.03513 R4 2.02692 0.00012 -0.00005 0.00076 0.00110 2.02802 R5 2.02850 -0.00005 0.00003 -0.00038 -0.00035 2.02815 R6 6.24365 0.00051 -0.04651 0.31332 0.26649 6.51014 R7 2.48966 -0.00118 -0.00021 -0.00205 -0.00168 2.48798 R8 2.02850 -0.00005 0.00003 -0.00038 -0.00035 2.02815 R9 6.24365 0.00051 -0.04651 0.31332 0.26649 6.51014 R10 2.02692 0.00012 -0.00005 0.00076 0.00110 2.02802 R11 2.85703 -0.00021 0.00051 -0.00411 -0.00407 2.85296 R12 2.03514 -0.00012 -0.00004 0.00003 -0.00001 2.03513 R13 2.94416 0.00100 0.00184 -0.00128 0.00134 2.94551 R14 2.05118 -0.00033 -0.00021 -0.00002 -0.00023 2.05095 R15 2.04730 0.00004 -0.00011 0.00063 0.00053 2.04783 R16 2.04730 0.00004 -0.00011 0.00063 0.00053 2.04783 R17 2.05118 -0.00033 -0.00021 -0.00002 -0.00023 2.05095 A1 2.18649 -0.00021 -0.00015 -0.00392 -0.00504 2.18145 A2 2.08253 0.00037 0.00020 0.00450 0.00521 2.08774 A3 2.01416 -0.00017 -0.00011 -0.00060 -0.00022 2.01394 A4 2.11554 0.00088 0.00048 0.00156 0.00262 2.11816 A5 2.11650 0.00070 0.00075 0.00495 0.00335 2.11985 A6 1.43204 0.00017 0.01282 -0.09443 -0.08211 1.34992 A7 2.05111 -0.00158 -0.00126 -0.00651 -0.00596 2.04515 A8 1.33862 0.00092 -0.01710 0.16257 0.14472 1.48335 A9 1.96086 -0.00148 0.00045 -0.06459 -0.06348 1.89739 A10 2.11650 0.00070 0.00075 0.00495 0.00335 2.11985 A11 1.43204 0.00017 0.01282 -0.09443 -0.08211 1.34992 A12 2.11554 0.00088 0.00048 0.00156 0.00262 2.11816 A13 1.96086 -0.00148 0.00045 -0.06459 -0.06348 1.89739 A14 2.05111 -0.00158 -0.00126 -0.00651 -0.00596 2.04515 A15 1.33862 0.00092 -0.01710 0.16257 0.14472 1.48335 A16 2.18649 -0.00021 -0.00015 -0.00392 -0.00504 2.18145 A17 2.08253 0.00037 0.00020 0.00450 0.00521 2.08774 A18 2.01416 -0.00017 -0.00011 -0.00060 -0.00022 2.01394 A19 1.94773 -0.00010 -0.00036 -0.00629 -0.00836 1.93937 A20 1.89685 0.00051 0.00060 0.00575 0.00760 1.90445 A21 1.92405 0.00010 0.00015 0.00040 0.00032 1.92437 A22 1.91067 -0.00058 -0.00025 -0.00240 -0.00246 1.90821 A23 1.90953 -0.00013 -0.00047 0.00000 0.00031 1.90984 A24 1.87343 0.00021 0.00036 0.00289 0.00302 1.87645 A25 1.94773 -0.00010 -0.00036 -0.00629 -0.00836 1.93937 A26 1.92405 0.00010 0.00015 0.00040 0.00032 1.92437 A27 1.89685 0.00051 0.00060 0.00575 0.00760 1.90445 A28 1.90953 -0.00013 -0.00047 0.00000 0.00031 1.90984 A29 1.91067 -0.00058 -0.00025 -0.00240 -0.00246 1.90821 A30 1.87343 0.00021 0.00036 0.00289 0.00302 1.87645 A31 1.72254 -0.00105 0.01282 -0.12804 -0.11655 1.60598 A32 1.72254 -0.00105 0.01282 -0.12804 -0.11655 1.60598 D1 -0.02673 0.00057 0.00306 0.01680 0.02070 -0.00602 D2 3.10617 0.00123 0.00583 0.01552 0.02279 3.12896 D3 -1.23325 -0.00034 0.01517 -0.11624 -0.09947 -1.33272 D4 3.11040 0.00025 0.00048 0.01201 0.01267 3.12307 D5 -0.03989 0.00091 0.00325 0.01073 0.01476 -0.02513 D6 1.90387 -0.00066 0.01259 -0.12103 -0.10750 1.79637 D7 1.64539 -0.00002 -0.01115 0.07328 0.06209 1.70747 D8 -0.48032 0.00015 -0.01041 0.07727 0.06712 -0.41321 D9 -2.52911 -0.00047 -0.01129 0.07015 0.05874 -2.47036 D10 -1.49189 0.00029 -0.00866 0.07789 0.06981 -1.42209 D11 2.66558 0.00045 -0.00792 0.08188 0.07484 2.74042 D12 0.61680 -0.00016 -0.00881 0.07476 0.06646 0.68326 D13 -1.04000 -0.00035 0.00205 -0.04604 -0.04143 -1.08143 D14 2.10997 -0.00099 -0.00058 -0.04486 -0.04348 2.06649 D15 0.21619 0.00013 0.00578 -0.04881 -0.04306 0.17313 D16 1.45631 0.00006 -0.01595 0.13546 0.11707 1.57337 D17 -0.72182 -0.00052 -0.01542 0.15178 0.13588 -0.58595 D18 -2.72183 0.00076 -0.00884 0.09829 0.09337 -2.62846 D19 3.10617 0.00123 0.00583 0.01552 0.02279 3.12896 D20 -0.03989 0.00091 0.00325 0.01073 0.01476 -0.02513 D21 -1.23325 -0.00034 0.01517 -0.11624 -0.09947 -1.33272 D22 1.90387 -0.00066 0.01259 -0.12103 -0.10750 1.79637 D23 -0.02673 0.00057 0.00306 0.01680 0.02070 -0.00602 D24 3.11040 0.00025 0.00048 0.01201 0.01267 3.12307 D25 1.45631 0.00006 -0.01595 0.13546 0.11707 1.57337 D26 -2.72183 0.00076 -0.00884 0.09829 0.09337 -2.62846 D27 -0.72182 -0.00052 -0.01542 0.15178 0.13588 -0.58595 D28 -1.04000 -0.00035 0.00205 -0.04604 -0.04143 -1.08143 D29 2.10997 -0.00099 -0.00058 -0.04486 -0.04348 2.06649 D30 0.21619 0.00013 0.00578 -0.04881 -0.04306 0.17313 D31 1.64539 -0.00002 -0.01115 0.07328 0.06209 1.70747 D32 -2.52911 -0.00047 -0.01129 0.07015 0.05874 -2.47036 D33 -0.48032 0.00015 -0.01041 0.07727 0.06712 -0.41321 D34 -1.49189 0.00029 -0.00866 0.07789 0.06981 -1.42209 D35 0.61680 -0.00016 -0.00881 0.07476 0.06646 0.68326 D36 2.66558 0.00045 -0.00792 0.08188 0.07484 2.74042 D37 -1.51678 0.00026 -0.00619 0.07249 0.06786 -1.44892 D38 0.61730 0.00023 -0.00656 0.06880 0.06293 0.68023 D39 2.66581 0.00007 -0.00654 0.07091 0.06533 2.73114 D40 2.66581 0.00007 -0.00654 0.07091 0.06533 2.73114 D41 -1.48330 0.00005 -0.00691 0.06723 0.06041 -1.42290 D42 0.56520 -0.00011 -0.00689 0.06933 0.06280 0.62801 D43 0.61730 0.00023 -0.00656 0.06880 0.06293 0.68023 D44 2.75138 0.00021 -0.00693 0.06512 0.05801 2.80939 D45 -1.48330 0.00005 -0.00691 0.06723 0.06041 -1.42290 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.266320 0.001800 NO RMS Displacement 0.071276 0.001200 NO Predicted change in Energy=-1.197001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.521704 -0.901246 0.119059 2 6 0 -2.442885 -1.643034 -0.019839 3 6 0 -1.041363 1.717766 0.124253 4 6 0 -1.938046 1.752542 1.087654 5 6 0 -3.415548 1.502119 0.904540 6 6 0 -3.786355 0.034013 1.274267 7 1 0 -0.004396 1.916508 0.316789 8 1 0 -1.653299 -1.622063 0.706686 9 1 0 -2.318209 -2.298415 -0.860554 10 1 0 -4.289179 -0.931385 -0.635847 11 1 0 -1.626821 1.962032 2.097140 12 1 0 -3.972915 2.184070 1.538729 13 1 0 -3.705381 1.699760 -0.120769 14 1 0 -3.217396 -0.273352 2.143828 15 1 0 -4.838006 -0.015438 1.537885 16 1 0 -1.318008 1.495159 -0.888485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316584 0.000000 3 C 3.607124 3.644174 0.000000 4 C 3.238632 3.607124 1.316584 0.000000 5 C 2.530694 3.419435 2.508407 1.509720 0.000000 6 C 1.509720 2.508407 3.419435 2.530694 1.558695 7 H 4.511130 4.327804 1.073252 2.088091 3.486134 8 H 2.087060 1.073184 3.445018 3.407958 3.592378 9 H 2.088091 1.073252 4.327804 4.511130 4.331717 10 H 1.076945 2.072369 4.259585 3.962543 3.009646 11 H 3.962543 4.259585 2.072369 1.076945 2.198491 12 H 3.426110 4.406456 3.288188 2.128468 1.085316 13 H 2.618489 3.574683 2.675323 2.141622 1.083663 14 H 2.141622 2.675323 3.574683 2.618489 2.174258 15 H 2.128468 3.288188 4.406456 3.426110 2.174279 16 H 3.407958 3.445018 1.073184 2.087060 2.759467 6 7 8 9 10 6 C 0.000000 7 H 4.331717 0.000000 8 H 2.759467 3.923313 0.000000 9 H 3.486134 4.950298 1.831884 0.000000 10 H 2.198491 5.232340 3.037646 2.409147 0.000000 11 H 3.009646 2.409147 3.844451 5.232340 4.788448 12 H 2.174279 4.160994 4.534265 5.346708 3.812462 13 H 2.174258 3.733059 3.991269 4.296153 2.743912 14 H 1.083663 4.296153 2.516107 3.733059 3.050954 15 H 1.085316 5.346708 3.662580 4.160994 2.421834 16 H 3.592378 1.831884 3.517679 3.923313 3.844451 11 12 13 14 15 11 H 0.000000 12 H 2.421834 0.000000 13 H 3.050954 1.749304 0.000000 14 H 2.743912 2.641189 3.042976 0.000000 15 H 3.812462 2.363518 2.641189 1.749304 0.000000 16 H 3.037646 3.662580 2.516107 3.991269 4.534265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128336 -1.614223 0.046198 2 6 0 0.397316 -1.778241 -1.149703 3 6 0 -0.397316 1.778241 -1.149703 4 6 0 0.128336 1.614223 0.046198 5 6 0 -0.397316 0.670465 1.100838 6 6 0 0.397316 -0.670465 1.100838 7 1 0 0.017117 2.475090 -1.852923 8 1 0 1.262578 -1.224505 -1.460220 9 1 0 -0.017117 -2.475090 -1.852923 10 1 0 -1.007149 -2.172087 0.322396 11 1 0 1.007149 2.172087 0.322396 12 1 0 -0.308358 1.140820 2.074883 13 1 0 -1.448147 0.466686 0.931865 14 1 0 1.448147 -0.466686 0.931865 15 1 0 0.308358 -1.140820 2.074883 16 1 0 -1.262578 1.224505 -1.460220 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1508257 2.5942273 1.9280249 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.1884748296 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 (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) 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) = -231.689458996 A.U. after 12 cycles Convg = 0.5123D-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 0.000153144 -0.001315920 0.000671475 2 6 -0.002492655 0.000408820 0.001083568 3 6 -0.001952447 0.001338537 0.001396729 4 6 0.000250378 0.001157296 -0.000896634 5 6 0.000617266 0.000647941 0.000378520 6 6 -0.000410762 -0.000729117 -0.000493746 7 1 0.000624364 -0.001697143 -0.000823580 8 1 0.000459735 -0.001590036 -0.000002671 9 1 0.001764728 0.000757998 -0.000509495 10 1 0.000256294 0.000240002 -0.000076035 11 1 0.000022552 -0.000349615 -0.000079557 12 1 0.000004788 -0.000383644 0.000245271 13 1 -0.000362381 -0.000306723 0.000013900 14 1 0.000021880 0.000440573 0.000176094 15 1 0.000020781 0.000373593 -0.000259538 16 1 0.001022337 0.001007437 -0.000824302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492655 RMS 0.000864935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001112447 RMS 0.000390618 Search for a local minimum. Step number 19 out of a maximum of 100 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 18 19 DE= -1.32D-03 DEPred=-1.20D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 6.79D-01 DXNew= 5.0454D+00 2.0358D+00 Trust test= 1.11D+00 RLast= 6.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00076 0.00211 0.01064 0.01096 0.01857 Eigenvalues --- 0.02003 0.02523 0.03235 0.03910 0.04552 Eigenvalues --- 0.05135 0.05262 0.05983 0.06145 0.07093 Eigenvalues --- 0.08934 0.09900 0.10227 0.10308 0.11187 Eigenvalues --- 0.11782 0.13411 0.15742 0.15890 0.15999 Eigenvalues --- 0.16578 0.19181 0.27201 0.27895 0.29213 Eigenvalues --- 0.35095 0.35525 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37262 0.37514 0.38168 Eigenvalues --- 0.50638 0.70174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.22712782D-04. Matrix for removal 1 Erem= -231.685873264317 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.22083612D-03 EMin= 7.61187561D-04 Iteration 1 RMS(Cart)= 0.07595043 RMS(Int)= 0.00974454 Iteration 2 RMS(Cart)= 0.00853973 RMS(Int)= 0.00143986 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00143966 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143966 ClnCor: largest displacement from symmetrization is 3.50D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48798 -0.00055 0.00000 -0.00187 -0.00102 2.48697 R2 2.85296 0.00002 0.00000 -0.00319 -0.00387 2.84908 R3 2.03513 -0.00014 0.00000 -0.00043 -0.00043 2.03470 R4 2.02802 0.00001 0.00000 0.00058 0.00123 2.02926 R5 2.02815 0.00014 0.00000 0.00045 0.00045 2.02860 R6 6.51014 0.00056 0.00000 0.27405 0.27364 6.78378 R7 2.48798 -0.00055 0.00000 -0.00187 -0.00102 2.48697 R8 2.02815 0.00014 0.00000 0.00045 0.00045 2.02860 R9 6.51014 0.00056 0.00000 0.27405 0.27364 6.78378 R10 2.02802 0.00001 0.00000 0.00058 0.00123 2.02926 R11 2.85296 0.00002 0.00000 -0.00319 -0.00387 2.84908 R12 2.03513 -0.00014 0.00000 -0.00043 -0.00043 2.03470 R13 2.94551 0.00041 0.00000 0.00141 0.00229 2.94780 R14 2.05095 -0.00010 0.00000 -0.00002 -0.00002 2.05093 R15 2.04783 0.00003 0.00000 0.00053 0.00053 2.04835 R16 2.04783 0.00003 0.00000 0.00053 0.00053 2.04835 R17 2.05095 -0.00010 0.00000 -0.00002 -0.00002 2.05093 A1 2.18145 -0.00003 0.00000 -0.00168 -0.00288 2.17856 A2 2.08774 0.00000 0.00000 0.00160 0.00217 2.08991 A3 2.01394 0.00003 0.00000 -0.00012 0.00036 2.01430 A4 2.11816 0.00052 0.00000 0.00600 0.00732 2.12548 A5 2.11985 0.00060 0.00000 0.00644 0.00355 2.12340 A6 1.34992 0.00010 0.00000 -0.08169 -0.08179 1.26813 A7 2.04515 -0.00111 0.00000 -0.01238 -0.01086 2.03430 A8 1.48335 0.00043 0.00000 0.14456 0.14304 1.62639 A9 1.89739 -0.00082 0.00000 -0.07095 -0.06966 1.82773 A10 2.11985 0.00060 0.00000 0.00644 0.00355 2.12340 A11 1.34992 0.00010 0.00000 -0.08169 -0.08179 1.26813 A12 2.11816 0.00052 0.00000 0.00600 0.00732 2.12548 A13 1.89739 -0.00082 0.00000 -0.07095 -0.06966 1.82773 A14 2.04515 -0.00111 0.00000 -0.01238 -0.01086 2.03430 A15 1.48335 0.00043 0.00000 0.14456 0.14304 1.62639 A16 2.18145 -0.00003 0.00000 -0.00168 -0.00288 2.17856 A17 2.08774 0.00000 0.00000 0.00160 0.00217 2.08991 A18 2.01394 0.00003 0.00000 -0.00012 0.00036 2.01430 A19 1.93937 0.00009 0.00000 -0.00364 -0.00616 1.93321 A20 1.90445 0.00029 0.00000 0.00710 0.00890 1.91335 A21 1.92437 0.00007 0.00000 0.00197 0.00165 1.92603 A22 1.90821 -0.00032 0.00000 -0.00510 -0.00482 1.90339 A23 1.90984 -0.00029 0.00000 -0.00330 -0.00216 1.90768 A24 1.87645 0.00015 0.00000 0.00316 0.00280 1.87925 A25 1.93937 0.00009 0.00000 -0.00364 -0.00616 1.93321 A26 1.92437 0.00007 0.00000 0.00197 0.00165 1.92603 A27 1.90445 0.00029 0.00000 0.00710 0.00890 1.91335 A28 1.90984 -0.00029 0.00000 -0.00330 -0.00216 1.90768 A29 1.90821 -0.00032 0.00000 -0.00510 -0.00482 1.90339 A30 1.87645 0.00015 0.00000 0.00316 0.00280 1.87925 A31 1.60598 -0.00050 0.00000 -0.11956 -0.12098 1.48500 A32 1.60598 -0.00050 0.00000 -0.11956 -0.12098 1.48500 D1 -0.00602 0.00032 0.00000 0.02485 0.02599 0.01996 D2 3.12896 0.00087 0.00000 0.03563 0.03742 -3.11680 D3 -1.33272 -0.00007 0.00000 -0.09509 -0.09279 -1.42551 D4 3.12307 -0.00005 0.00000 0.00555 0.00580 3.12887 D5 -0.02513 0.00050 0.00000 0.01633 0.01724 -0.00790 D6 1.79637 -0.00045 0.00000 -0.11440 -0.11298 1.68339 D7 1.70747 -0.00019 0.00000 0.05213 0.05208 1.75955 D8 -0.41321 0.00007 0.00000 0.05740 0.05780 -0.35541 D9 -2.47036 -0.00034 0.00000 0.04812 0.04798 -2.42238 D10 -1.42209 0.00017 0.00000 0.07069 0.07147 -1.35061 D11 2.74042 0.00042 0.00000 0.07596 0.07719 2.81761 D12 0.68326 0.00002 0.00000 0.06669 0.06737 0.75064 D13 -1.08143 -0.00016 0.00000 -0.03886 -0.03587 -1.11730 D14 2.06649 -0.00069 0.00000 -0.04926 -0.04680 2.01970 D15 0.17313 0.00010 0.00000 -0.04235 -0.04189 0.13124 D16 1.57337 -0.00004 0.00000 0.11269 0.10941 1.68278 D17 -0.58595 -0.00042 0.00000 0.13298 0.13315 -0.45280 D18 -2.62846 0.00068 0.00000 0.10286 0.10695 -2.52151 D19 3.12896 0.00087 0.00000 0.03563 0.03742 -3.11680 D20 -0.02513 0.00050 0.00000 0.01633 0.01724 -0.00790 D21 -1.33272 -0.00007 0.00000 -0.09509 -0.09279 -1.42551 D22 1.79637 -0.00045 0.00000 -0.11440 -0.11298 1.68339 D23 -0.00602 0.00032 0.00000 0.02485 0.02599 0.01996 D24 3.12307 -0.00005 0.00000 0.00555 0.00580 3.12887 D25 1.57337 -0.00004 0.00000 0.11269 0.10941 1.68278 D26 -2.62846 0.00068 0.00000 0.10286 0.10695 -2.52151 D27 -0.58595 -0.00042 0.00000 0.13298 0.13315 -0.45280 D28 -1.08143 -0.00016 0.00000 -0.03886 -0.03587 -1.11730 D29 2.06649 -0.00069 0.00000 -0.04926 -0.04680 2.01970 D30 0.17313 0.00010 0.00000 -0.04235 -0.04189 0.13124 D31 1.70747 -0.00019 0.00000 0.05213 0.05208 1.75955 D32 -2.47036 -0.00034 0.00000 0.04812 0.04798 -2.42238 D33 -0.41321 0.00007 0.00000 0.05740 0.05780 -0.35541 D34 -1.42209 0.00017 0.00000 0.07069 0.07147 -1.35061 D35 0.68326 0.00002 0.00000 0.06669 0.06737 0.75064 D36 2.74042 0.00042 0.00000 0.07596 0.07719 2.81761 D37 -1.44892 0.00039 0.00000 0.08611 0.08833 -1.36059 D38 0.68023 0.00035 0.00000 0.08397 0.08494 0.76517 D39 2.73114 0.00018 0.00000 0.08291 0.08429 2.81542 D40 2.73114 0.00018 0.00000 0.08291 0.08429 2.81542 D41 -1.42290 0.00014 0.00000 0.08077 0.08090 -1.34200 D42 0.62801 -0.00003 0.00000 0.07972 0.08024 0.70825 D43 0.68023 0.00035 0.00000 0.08397 0.08494 0.76517 D44 2.80939 0.00031 0.00000 0.08183 0.08155 2.89094 D45 -1.42290 0.00014 0.00000 0.08077 0.08090 -1.34200 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.274072 0.001800 NO RMS Displacement 0.078016 0.001200 NO Predicted change in Energy=-9.189536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.484039 -0.881063 0.114876 2 6 0 -2.424840 -1.659351 0.048980 3 6 0 -1.078429 1.741561 0.066047 4 6 0 -1.931962 1.715162 1.067426 5 6 0 -3.418749 1.508812 0.926174 6 6 0 -3.807581 0.036922 1.266263 7 1 0 -0.024861 1.870025 0.226907 8 1 0 -1.706640 -1.705746 0.845951 9 1 0 -2.232308 -2.277654 -0.807184 10 1 0 -4.177125 -0.851339 -0.708575 11 1 0 -1.573555 1.816999 2.077622 12 1 0 -3.945258 2.178750 1.598377 13 1 0 -3.737047 1.739198 -0.084042 14 1 0 -3.278046 -0.276500 2.158612 15 1 0 -4.870485 -0.008222 1.480927 16 1 0 -1.398585 1.631485 -0.953026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316045 0.000000 3 C 3.559143 3.657775 0.000000 4 C 3.171227 3.559143 1.316045 0.000000 5 C 2.524673 3.434324 2.504215 1.507670 0.000000 6 C 1.507670 2.504215 3.434324 2.524673 1.559907 7 H 4.421193 4.271774 1.073491 2.089853 3.483952 8 H 2.091344 1.073837 3.589822 3.435467 3.642958 9 H 2.089853 1.073491 4.271774 4.421193 4.330068 10 H 1.076719 2.072987 4.114011 3.844719 2.969487 11 H 3.844719 4.114011 2.072987 1.076719 2.196715 12 H 3.431611 4.409458 3.279921 2.133116 1.085304 13 H 2.639953 3.645506 2.662853 2.141212 1.083941 14 H 2.141212 2.662853 3.645506 2.639953 2.173946 15 H 2.133116 3.279921 4.409458 3.431611 2.171792 16 H 3.435467 3.589822 1.073837 2.091344 2.761794 6 7 8 9 10 6 C 0.000000 7 H 4.330068 0.000000 8 H 2.761794 3.999717 0.000000 9 H 3.483952 4.810967 1.826543 0.000000 10 H 2.196715 5.051954 3.041358 2.413796 0.000000 11 H 2.969487 2.413796 3.734228 5.051954 4.654192 12 H 2.171792 4.164823 4.546083 5.346069 3.815394 13 H 2.173946 3.727483 4.105494 4.349973 2.700850 14 H 1.083941 4.349973 2.497027 3.727483 3.059337 15 H 1.085304 5.346069 3.646190 4.164823 2.446531 16 H 3.642958 1.826543 3.803726 3.999717 3.734228 11 12 13 14 15 11 H 0.000000 12 H 2.446531 0.000000 13 H 3.059337 1.751312 0.000000 14 H 2.700850 2.605243 3.050118 0.000000 15 H 3.815394 2.377538 2.605243 1.751312 0.000000 16 H 3.041358 3.646190 2.497027 4.105494 4.546083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252412 -1.565394 0.019754 2 6 0 0.327700 -1.799289 -1.138149 3 6 0 -0.327700 1.799289 -1.138149 4 6 0 0.252412 1.565394 0.019754 5 6 0 -0.327700 0.707771 1.115665 6 6 0 0.327700 -0.707771 1.115665 7 1 0 0.142373 2.401266 -1.892495 8 1 0 1.292843 -1.394862 -1.379112 9 1 0 -0.142373 -2.401266 -1.892495 10 1 0 -1.226137 -1.977869 0.222357 11 1 0 1.226137 1.977869 0.222357 12 1 0 -0.153773 1.178782 2.077842 13 1 0 -1.399292 0.606453 0.987790 14 1 0 1.399292 -0.606453 0.987790 15 1 0 0.153773 -1.178782 2.077842 16 1 0 -1.292843 1.394862 -1.379112 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0927167 2.6236848 1.9514770 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.4964592837 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) 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) = -231.690315031 A.U. after 12 cycles Convg = 0.5412D-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 0.000420409 -0.000927999 0.000701360 2 6 -0.001140915 -0.000396423 -0.000191905 3 6 -0.000057010 0.000867324 0.000860328 4 6 0.000116957 0.000716762 -0.001001202 5 6 0.000044707 -0.000336435 0.000415099 6 6 -0.000119284 0.000365751 -0.000373487 7 1 0.000163545 -0.000227050 -0.000382218 8 1 -0.000111963 -0.000358343 -0.000002334 9 1 0.000472349 -0.000022918 0.000027399 10 1 0.000189847 0.000124251 -0.000191415 11 1 0.000148260 -0.000257160 0.000002757 12 1 0.000188678 -0.000006497 0.000216429 13 1 -0.000278786 -0.000041425 0.000023733 14 1 -0.000097434 0.000189316 0.000186191 15 1 -0.000092533 -0.000031297 -0.000270077 16 1 0.000153171 0.000342145 -0.000020660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140915 RMS 0.000404606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000581203 RMS 0.000179999 Search for a local minimum. Step number 20 out of a maximum of 100 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 19 20 DE= -8.56D-04 DEPred=-9.19D-04 R= 9.32D-01 SS= 1.41D+00 RLast= 7.03D-01 DXNew= 5.0454D+00 2.1099D+00 Trust test= 9.32D-01 RLast= 7.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00102 0.00220 0.01092 0.01146 0.01880 Eigenvalues --- 0.02025 0.02386 0.03296 0.03954 0.04395 Eigenvalues --- 0.05063 0.05276 0.05813 0.06654 0.06939 Eigenvalues --- 0.08862 0.09826 0.10268 0.10562 0.11433 Eigenvalues --- 0.12160 0.13520 0.15651 0.15861 0.15996 Eigenvalues --- 0.16414 0.19038 0.27199 0.27758 0.29298 Eigenvalues --- 0.35161 0.35467 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37253 0.37516 0.38182 Eigenvalues --- 0.50586 0.69772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.38714084D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97078 -1.91117 2.36007 -1.71081 0.29112 Iteration 1 RMS(Cart)= 0.07383295 RMS(Int)= 0.02975527 Iteration 2 RMS(Cart)= 0.02676730 RMS(Int)= 0.00463206 Iteration 3 RMS(Cart)= 0.00024466 RMS(Int)= 0.00462985 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00462985 ClnCor: largest displacement from symmetrization is 2.50D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48697 -0.00053 -0.00025 -0.00035 0.00292 2.48988 R2 2.84908 0.00019 -0.00371 0.00167 -0.00395 2.84514 R3 2.03470 0.00003 -0.00021 0.00056 0.00035 2.03506 R4 2.02926 -0.00004 0.00040 0.00098 0.00390 2.03316 R5 2.02860 0.00008 0.00010 0.00013 0.00024 2.02884 R6 6.78378 0.00058 0.27097 0.14173 0.41077 7.19455 R7 2.48697 -0.00053 -0.00025 -0.00035 0.00292 2.48988 R8 2.02860 0.00008 0.00010 0.00013 0.00024 2.02884 R9 6.78378 0.00058 0.27097 0.14173 0.41077 7.19455 R10 2.02926 -0.00004 0.00040 0.00098 0.00390 2.03316 R11 2.84908 0.00019 -0.00371 0.00167 -0.00395 2.84514 R12 2.03470 0.00003 -0.00021 0.00056 0.00035 2.03506 R13 2.94780 -0.00007 -0.00104 -0.00004 0.00261 2.95041 R14 2.05093 0.00004 0.00056 -0.00001 0.00055 2.05148 R15 2.04835 0.00005 0.00046 0.00049 0.00095 2.04930 R16 2.04835 0.00005 0.00046 0.00049 0.00095 2.04930 R17 2.05093 0.00004 0.00056 -0.00001 0.00055 2.05148 A1 2.17856 0.00019 -0.00132 0.00252 -0.00257 2.17600 A2 2.08991 -0.00021 0.00164 -0.00271 0.00105 2.09095 A3 2.01430 0.00002 -0.00061 0.00009 0.00114 2.01543 A4 2.12548 -0.00008 0.00115 0.00122 0.00741 2.13289 A5 2.12340 0.00031 0.00165 0.00278 -0.00239 2.12100 A6 1.26813 -0.00003 -0.08274 -0.01544 -0.09769 1.17044 A7 2.03430 -0.00023 -0.00290 -0.00399 -0.00502 2.02928 A8 1.62639 -0.00013 0.13111 0.00989 0.13480 1.76119 A9 1.82773 0.00004 -0.04556 0.00750 -0.03661 1.79112 A10 2.12340 0.00031 0.00165 0.00278 -0.00239 2.12100 A11 1.26813 -0.00003 -0.08274 -0.01544 -0.09769 1.17044 A12 2.12548 -0.00008 0.00115 0.00122 0.00741 2.13289 A13 1.82773 0.00004 -0.04556 0.00750 -0.03661 1.79112 A14 2.03430 -0.00023 -0.00290 -0.00399 -0.00502 2.02928 A15 1.62639 -0.00013 0.13111 0.00989 0.13480 1.76119 A16 2.17856 0.00019 -0.00132 0.00252 -0.00257 2.17600 A17 2.08991 -0.00021 0.00164 -0.00271 0.00105 2.09095 A18 2.01430 0.00002 -0.00061 0.00009 0.00114 2.01543 A19 1.93321 0.00021 -0.00054 0.00262 -0.00582 1.92739 A20 1.91335 -0.00002 0.00301 -0.00231 0.00708 1.92043 A21 1.92603 -0.00004 -0.00227 0.00373 -0.00012 1.92591 A22 1.90339 -0.00004 -0.00059 -0.00431 -0.00445 1.89894 A23 1.90768 -0.00017 -0.00041 -0.00016 0.00336 1.91104 A24 1.87925 0.00007 0.00078 0.00027 0.00005 1.87930 A25 1.93321 0.00021 -0.00054 0.00262 -0.00582 1.92739 A26 1.92603 -0.00004 -0.00227 0.00373 -0.00012 1.92591 A27 1.91335 -0.00002 0.00301 -0.00231 0.00708 1.92043 A28 1.90768 -0.00017 -0.00041 -0.00016 0.00336 1.91104 A29 1.90339 -0.00004 -0.00059 -0.00431 -0.00445 1.89894 A30 1.87925 0.00007 0.00078 0.00027 0.00005 1.87930 A31 1.48500 0.00013 -0.10542 -0.00985 -0.11897 1.36604 A32 1.48500 0.00013 -0.10542 -0.00985 -0.11897 1.36604 D1 0.01996 0.00004 0.00949 0.00354 0.01747 0.03744 D2 -3.11680 0.00024 0.00932 0.00268 0.01756 -3.09924 D3 -1.42551 0.00019 -0.09508 0.00200 -0.08413 -1.50964 D4 3.12887 -0.00017 0.00415 -0.00048 0.00506 3.13392 D5 -0.00790 0.00003 0.00398 -0.00134 0.00514 -0.00275 D6 1.68339 -0.00002 -0.10042 -0.00201 -0.09655 1.58684 D7 1.75955 -0.00016 0.05391 0.02101 0.07505 1.83460 D8 -0.35541 -0.00005 0.05636 0.01698 0.07475 -0.28066 D9 -2.42238 -0.00009 0.05476 0.01581 0.07038 -2.35201 D10 -1.35061 0.00005 0.05897 0.02492 0.08698 -1.26364 D11 2.81761 0.00016 0.06142 0.02089 0.08668 2.90429 D12 0.75064 0.00012 0.05982 0.01972 0.08231 0.83294 D13 -1.11730 0.00009 -0.03037 0.01077 -0.00853 -1.12583 D14 2.01970 -0.00010 -0.03003 0.01161 -0.00860 2.01109 D15 0.13124 -0.00001 -0.04179 -0.00144 -0.04140 0.08985 D16 1.68278 -0.00004 0.11269 -0.00460 0.09756 1.78034 D17 -0.45280 0.00000 0.13125 -0.00461 0.12970 -0.32310 D18 -2.52151 0.00028 0.09491 -0.00520 0.09816 -2.42335 D19 -3.11680 0.00024 0.00932 0.00268 0.01756 -3.09924 D20 -0.00790 0.00003 0.00398 -0.00134 0.00514 -0.00275 D21 -1.42551 0.00019 -0.09508 0.00200 -0.08413 -1.50964 D22 1.68339 -0.00002 -0.10042 -0.00201 -0.09655 1.58684 D23 0.01996 0.00004 0.00949 0.00354 0.01747 0.03744 D24 3.12887 -0.00017 0.00415 -0.00048 0.00506 3.13392 D25 1.68278 -0.00004 0.11269 -0.00460 0.09756 1.78034 D26 -2.52151 0.00028 0.09491 -0.00520 0.09816 -2.42335 D27 -0.45280 0.00000 0.13125 -0.00461 0.12970 -0.32310 D28 -1.11730 0.00009 -0.03037 0.01077 -0.00853 -1.12583 D29 2.01970 -0.00010 -0.03003 0.01161 -0.00860 2.01109 D30 0.13124 -0.00001 -0.04179 -0.00144 -0.04140 0.08985 D31 1.75955 -0.00016 0.05391 0.02101 0.07505 1.83460 D32 -2.42238 -0.00009 0.05476 0.01581 0.07038 -2.35201 D33 -0.35541 -0.00005 0.05636 0.01698 0.07475 -0.28066 D34 -1.35061 0.00005 0.05897 0.02492 0.08698 -1.26364 D35 0.75064 0.00012 0.05982 0.01972 0.08231 0.83294 D36 2.81761 0.00016 0.06142 0.02089 0.08668 2.90429 D37 -1.36059 0.00028 0.08155 -0.01573 0.07405 -1.28655 D38 0.76517 0.00024 0.07810 -0.00948 0.07235 0.83753 D39 2.81542 0.00020 0.07848 -0.01173 0.07177 2.88720 D40 2.81542 0.00020 0.07848 -0.01173 0.07177 2.88720 D41 -1.34200 0.00017 0.07504 -0.00548 0.07008 -1.27192 D42 0.70825 0.00012 0.07542 -0.00772 0.06950 0.77776 D43 0.76517 0.00024 0.07810 -0.00948 0.07235 0.83753 D44 2.89094 0.00021 0.07466 -0.00323 0.07066 2.96160 D45 -1.34200 0.00017 0.07504 -0.00548 0.07008 -1.27192 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.333276 0.001800 NO RMS Displacement 0.079954 0.001200 NO Predicted change in Energy=-2.088587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445790 -0.867527 0.112940 2 6 0 -2.426132 -1.701980 0.118386 3 6 0 -1.108874 1.796665 0.014350 4 6 0 -1.923811 1.683386 1.043472 5 6 0 -3.415976 1.511805 0.939640 6 6 0 -3.818427 0.037103 1.257301 7 1 0 -0.046520 1.878768 0.145934 8 1 0 -1.789176 -1.823464 0.976926 9 1 0 -2.183244 -2.297170 -0.741502 10 1 0 -4.054038 -0.771406 -0.770531 11 1 0 -1.524408 1.669361 2.043475 12 1 0 -3.915861 2.170212 1.643294 13 1 0 -3.757262 1.773656 -0.055835 14 1 0 -3.325367 -0.284410 2.168089 15 1 0 -4.889390 -0.003808 1.430156 16 1 0 -1.465234 1.807847 -1.000758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317590 0.000000 3 C 3.545253 3.739854 0.000000 4 C 3.112791 3.545253 1.317590 0.000000 5 C 2.519037 3.461599 2.502004 1.505582 0.000000 6 C 1.505582 2.502004 3.461599 2.519037 1.561289 7 H 4.370156 4.299426 1.073616 2.089969 3.481073 8 H 2.098728 1.075901 3.807190 3.510065 3.711049 9 H 2.089969 1.073616 4.299426 4.370156 4.342137 10 H 1.076905 2.075144 3.985601 3.722160 2.923160 11 H 3.722160 3.985601 2.075144 1.076905 2.195746 12 H 3.433775 4.420239 3.266829 2.136598 1.085594 13 H 2.664835 3.725897 2.649418 2.139665 1.084442 14 H 2.139665 2.649418 3.725897 2.664835 2.178000 15 H 2.136598 3.266829 4.420239 3.433775 2.169940 16 H 3.510065 3.807190 1.075901 2.098728 2.767342 6 7 8 9 10 6 C 0.000000 7 H 4.342137 0.000000 8 H 2.767342 4.175394 0.000000 9 H 3.481073 4.774053 1.825563 0.000000 10 H 2.195746 4.891169 3.047955 2.414263 0.000000 11 H 2.923160 2.414263 3.661619 4.891169 4.502777 12 H 2.169940 4.159187 4.573432 5.352263 3.807724 13 H 2.178000 3.717710 4.228384 4.418064 2.660114 14 H 1.084442 4.418064 2.479403 3.717710 3.066532 15 H 1.085594 5.352263 3.623244 4.159187 2.475893 16 H 3.711049 1.825563 4.147601 4.175394 3.661619 11 12 13 14 15 11 H 0.000000 12 H 2.475893 0.000000 13 H 3.066532 1.751985 0.000000 14 H 2.660114 2.578616 3.060720 0.000000 15 H 3.807724 2.391558 2.578616 1.751985 0.000000 16 H 3.047955 3.623244 2.479403 4.228384 4.573432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293363 -1.528498 -0.007468 2 6 0 0.344499 -1.837920 -1.118070 3 6 0 -0.344499 1.837920 -1.118070 4 6 0 0.293363 1.528498 -0.007468 5 6 0 -0.293363 0.723425 1.121420 6 6 0 0.293363 -0.723425 1.121420 7 1 0 0.136180 2.383139 -1.908219 8 1 0 1.369233 -1.557514 -1.287933 9 1 0 -0.136180 -2.383139 -1.908219 10 1 0 -1.321559 -1.822699 0.118960 11 1 0 1.321559 1.822699 0.118960 12 1 0 -0.063762 1.194078 2.072358 13 1 0 -1.372872 0.676183 1.029541 14 1 0 1.372872 -0.676183 1.029541 15 1 0 0.063762 -1.194078 2.072358 16 1 0 -1.369233 1.557514 -1.287933 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0975886 2.5962829 1.9520713 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.3618723590 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -231.690616199 A.U. after 12 cycles Convg = 0.3906D-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 0.002771677 -0.002761396 0.001000795 2 6 -0.002258640 0.000035127 -0.000637773 3 6 -0.000356297 0.000992797 0.002096867 4 6 0.001729052 0.000992172 -0.003512132 5 6 -0.000557689 -0.001356590 0.001620740 6 6 -0.000709496 0.001854717 -0.000913671 7 1 0.000069569 0.000387893 -0.000363672 8 1 -0.001144834 0.000807704 -0.000947150 9 1 0.000094173 -0.000452260 0.000272306 10 1 0.000244317 -0.000104493 0.000034209 11 1 0.000119023 -0.000038334 -0.000236947 12 1 0.000486404 0.000222549 0.000240711 13 1 -0.000245602 -0.000465934 0.000193614 14 1 0.000013005 0.000557367 -0.000063829 15 1 -0.000125380 -0.000364467 -0.000442157 16 1 -0.000129282 -0.000306853 0.001658087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512132 RMS 0.001126852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002925120 RMS 0.000625358 Search for a local minimum. Step number 21 out of a maximum of 100 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 20 21 DE= -3.01D-04 DEPred=-2.09D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 8.10D-01 DXNew= 5.0454D+00 2.4301D+00 Trust test= 1.44D+00 RLast= 8.10D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00061 0.00235 0.01113 0.01164 0.01895 Eigenvalues --- 0.02023 0.02465 0.03493 0.03940 0.04105 Eigenvalues --- 0.05020 0.05263 0.05739 0.06830 0.06929 Eigenvalues --- 0.08806 0.09780 0.10654 0.10779 0.11803 Eigenvalues --- 0.12636 0.13629 0.15875 0.15884 0.15993 Eigenvalues --- 0.16301 0.18996 0.27223 0.27602 0.29674 Eigenvalues --- 0.35211 0.35370 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37253 0.37535 0.38210 Eigenvalues --- 0.50630 0.71427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.84108989D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.05166 2.04445 -1.73094 1.91017 -1.27534 Iteration 1 RMS(Cart)= 0.04583505 RMS(Int)= 0.00852109 Iteration 2 RMS(Cart)= 0.00142408 RMS(Int)= 0.00844374 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00844374 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00844374 ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48988 -0.00293 -0.00333 0.00034 0.00316 2.49305 R2 2.84514 0.00064 -0.00123 0.00148 -0.00243 2.84271 R3 2.03506 -0.00018 -0.00053 0.00061 0.00008 2.03514 R4 2.03316 -0.00109 -0.00299 0.00176 0.00311 2.03627 R5 2.02884 0.00005 -0.00023 0.00025 0.00002 2.02886 R6 7.19455 0.00055 -0.00251 0.20049 0.19445 7.38900 R7 2.48988 -0.00293 -0.00333 0.00034 0.00316 2.49305 R8 2.02884 0.00005 -0.00023 0.00025 0.00002 2.02886 R9 7.19455 0.00055 -0.00251 0.20049 0.19445 7.38900 R10 2.03316 -0.00109 -0.00299 0.00176 0.00311 2.03627 R11 2.84514 0.00064 -0.00123 0.00148 -0.00243 2.84271 R12 2.03506 -0.00018 -0.00053 0.00061 0.00008 2.03514 R13 2.95041 -0.00084 -0.00659 0.00372 0.00356 2.95397 R14 2.05148 0.00007 0.00028 0.00008 0.00036 2.05184 R15 2.04930 -0.00021 -0.00007 0.00061 0.00055 2.04984 R16 2.04930 -0.00021 -0.00007 0.00061 0.00055 2.04984 R17 2.05148 0.00007 0.00028 0.00008 0.00036 2.05184 A1 2.17600 0.00079 -0.00033 0.00274 -0.00470 2.17129 A2 2.09095 -0.00058 0.00177 -0.00260 0.00311 2.09406 A3 2.01543 -0.00022 -0.00138 -0.00029 0.00139 2.01682 A4 2.13289 -0.00058 -0.00581 0.00244 0.00486 2.13775 A5 2.12100 0.00048 0.00371 0.00346 -0.00470 2.11630 A6 1.17044 -0.00007 -0.03141 -0.02126 -0.05240 1.11803 A7 2.02928 0.00010 0.00206 -0.00590 -0.00016 2.02912 A8 1.76119 -0.00086 0.07305 0.01243 0.07387 1.83506 A9 1.79112 0.00076 -0.03642 0.01052 -0.02278 1.76834 A10 2.12100 0.00048 0.00371 0.00346 -0.00470 2.11630 A11 1.17044 -0.00007 -0.03141 -0.02126 -0.05240 1.11803 A12 2.13289 -0.00058 -0.00581 0.00244 0.00486 2.13775 A13 1.79112 0.00076 -0.03642 0.01052 -0.02278 1.76834 A14 2.02928 0.00010 0.00206 -0.00590 -0.00016 2.02912 A15 1.76119 -0.00086 0.07305 0.01243 0.07387 1.83506 A16 2.17600 0.00079 -0.00033 0.00274 -0.00470 2.17129 A17 2.09095 -0.00058 0.00177 -0.00260 0.00311 2.09406 A18 2.01543 -0.00022 -0.00138 -0.00029 0.00139 2.01682 A19 1.92739 0.00067 0.00091 0.00688 -0.00745 1.91994 A20 1.92043 -0.00024 -0.00129 -0.00238 0.00787 1.92830 A21 1.92591 -0.00019 -0.00088 0.00201 -0.00126 1.92464 A22 1.89894 0.00012 0.00351 -0.00690 -0.00166 1.89728 A23 1.91104 -0.00059 -0.00357 0.00052 0.00377 1.91481 A24 1.87930 0.00022 0.00136 -0.00046 -0.00108 1.87822 A25 1.92739 0.00067 0.00091 0.00688 -0.00745 1.91994 A26 1.92591 -0.00019 -0.00088 0.00201 -0.00126 1.92464 A27 1.92043 -0.00024 -0.00129 -0.00238 0.00787 1.92830 A28 1.91104 -0.00059 -0.00357 0.00052 0.00377 1.91481 A29 1.89894 0.00012 0.00351 -0.00690 -0.00166 1.89728 A30 1.87930 0.00022 0.00136 -0.00046 -0.00108 1.87822 A31 1.36604 0.00089 -0.04739 -0.01204 -0.06711 1.29893 A32 1.36604 0.00089 -0.04739 -0.01204 -0.06711 1.29893 D1 0.03744 0.00004 -0.00380 0.00540 0.00958 0.04702 D2 -3.09924 0.00022 -0.00573 0.00563 0.01001 -3.08923 D3 -1.50964 0.00092 -0.06926 0.00441 -0.04876 -1.55840 D4 3.13392 -0.00018 0.00089 0.00127 0.00420 3.13812 D5 -0.00275 0.00000 -0.00104 0.00150 0.00463 0.00188 D6 1.58684 0.00070 -0.06457 0.00028 -0.05414 1.53271 D7 1.83460 -0.00030 0.01393 0.02633 0.03940 1.87400 D8 -0.28066 0.00013 0.01847 0.01982 0.04040 -0.24027 D9 -2.35201 0.00013 0.01806 0.02062 0.03760 -2.31440 D10 -1.26364 -0.00007 0.00935 0.03036 0.04452 -1.21912 D11 2.90429 0.00035 0.01389 0.02385 0.04551 2.94980 D12 0.83294 0.00035 0.01348 0.02465 0.04272 0.87567 D13 -1.12583 0.00047 -0.04150 0.01543 -0.00591 -1.13174 D14 2.01109 0.00030 -0.03953 0.01523 -0.00634 2.00476 D15 0.08985 -0.00011 -0.02385 -0.00231 -0.02438 0.06547 D16 1.78034 -0.00009 0.08266 -0.00196 0.05954 1.83987 D17 -0.32310 0.00021 0.08002 -0.00046 0.08343 -0.23968 D18 -2.42335 0.00016 0.05137 -0.00242 0.06415 -2.35920 D19 -3.09924 0.00022 -0.00573 0.00563 0.01001 -3.08923 D20 -0.00275 0.00000 -0.00104 0.00150 0.00463 0.00188 D21 -1.50964 0.00092 -0.06926 0.00441 -0.04876 -1.55840 D22 1.58684 0.00070 -0.06457 0.00028 -0.05414 1.53271 D23 0.03744 0.00004 -0.00380 0.00540 0.00958 0.04702 D24 3.13392 -0.00018 0.00089 0.00127 0.00420 3.13812 D25 1.78034 -0.00009 0.08266 -0.00196 0.05954 1.83987 D26 -2.42335 0.00016 0.05137 -0.00242 0.06415 -2.35920 D27 -0.32310 0.00021 0.08002 -0.00046 0.08343 -0.23968 D28 -1.12583 0.00047 -0.04150 0.01543 -0.00591 -1.13174 D29 2.01109 0.00030 -0.03953 0.01523 -0.00634 2.00476 D30 0.08985 -0.00011 -0.02385 -0.00231 -0.02438 0.06547 D31 1.83460 -0.00030 0.01393 0.02633 0.03940 1.87400 D32 -2.35201 0.00013 0.01806 0.02062 0.03760 -2.31440 D33 -0.28066 0.00013 0.01847 0.01982 0.04040 -0.24027 D34 -1.26364 -0.00007 0.00935 0.03036 0.04452 -1.21912 D35 0.83294 0.00035 0.01348 0.02465 0.04272 0.87567 D36 2.90429 0.00035 0.01389 0.02385 0.04551 2.94980 D37 -1.28655 0.00061 0.05097 -0.01729 0.04856 -1.23799 D38 0.83753 0.00042 0.04809 -0.00999 0.04463 0.88216 D39 2.88720 0.00042 0.04971 -0.01422 0.04451 2.93171 D40 2.88720 0.00042 0.04971 -0.01422 0.04451 2.93171 D41 -1.27192 0.00022 0.04683 -0.00693 0.04058 -1.23133 D42 0.77776 0.00022 0.04845 -0.01115 0.04046 0.81822 D43 0.83753 0.00042 0.04809 -0.00999 0.04463 0.88216 D44 2.96160 0.00022 0.04520 -0.00270 0.04071 3.00231 D45 -1.27192 0.00022 0.04683 -0.00693 0.04058 -1.23133 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.170995 0.001800 NO RMS Displacement 0.045842 0.001200 NO Predicted change in Energy=-1.822081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.420298 -0.854703 0.111426 2 6 0 -2.422191 -1.716150 0.157800 3 6 0 -1.129845 1.817530 -0.015562 4 6 0 -1.920248 1.659140 1.028773 5 6 0 -3.415458 1.514626 0.948985 6 6 0 -3.826866 0.037396 1.252376 7 1 0 -0.063198 1.868104 0.095698 8 1 0 -1.838059 -1.877662 1.048760 9 1 0 -2.145357 -2.294843 -0.703100 10 1 0 -3.975542 -0.723032 -0.801910 11 1 0 -1.497862 1.579696 2.016242 12 1 0 -3.899185 2.166020 1.670527 13 1 0 -3.768345 1.797543 -0.036950 14 1 0 -3.356594 -0.291665 2.172813 15 1 0 -4.901798 -0.001294 1.400541 16 1 0 -1.508665 1.898334 -1.021082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319265 0.000000 3 C 3.521807 3.766578 0.000000 4 C 3.067749 3.521807 1.319265 0.000000 5 C 2.513015 3.471378 2.499226 1.504295 0.000000 6 C 1.504295 2.499226 3.471378 2.513015 1.563173 7 H 4.322504 4.291338 1.073626 2.088763 3.477168 8 H 2.104405 1.077546 3.910088 3.537814 3.742427 9 H 2.088763 1.073626 4.291338 4.322504 4.342188 10 H 1.076948 2.078516 3.894970 3.640107 2.895935 11 H 3.640107 3.894970 2.078516 1.076948 2.195552 12 H 3.432913 4.420532 3.260918 2.141253 1.085785 13 H 2.679097 3.767771 2.638663 2.137846 1.084730 14 H 2.137846 2.638663 3.767771 2.679097 2.182638 15 H 2.141253 3.260918 4.420532 3.432913 2.170512 16 H 3.537814 3.910088 1.077546 2.104405 2.768440 6 7 8 9 10 6 C 0.000000 7 H 4.342188 0.000000 8 H 2.768440 4.253143 0.000000 9 H 3.477168 4.722668 1.826879 0.000000 10 H 2.195552 4.777669 3.054011 2.414525 0.000000 11 H 2.895935 2.414525 3.606255 4.777669 4.402662 12 H 2.170512 4.157359 4.581069 5.348768 3.803340 13 H 2.182638 3.708192 4.290909 4.452580 2.642233 14 H 1.084730 4.452580 2.466744 3.708192 3.068900 15 H 1.085785 5.348768 3.609847 4.157359 2.495926 16 H 3.742427 1.826879 4.318668 4.253143 3.606255 11 12 13 14 15 11 H 0.000000 12 H 2.495926 0.000000 13 H 3.068900 1.751677 0.000000 14 H 2.642233 2.566498 3.068776 0.000000 15 H 3.803340 2.403201 2.566498 1.751677 0.000000 16 H 3.054011 3.609847 2.466744 4.290909 4.581069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286967 -1.506791 -0.024517 2 6 0 0.387729 -1.842944 -1.107220 3 6 0 -0.387729 1.842944 -1.107220 4 6 0 0.286967 1.506791 -0.024517 5 6 0 -0.286967 0.726999 1.126755 6 6 0 0.286967 -0.726999 1.126755 7 1 0 0.085664 2.359780 -1.920518 8 1 0 1.433500 -1.614868 -1.231509 9 1 0 -0.085664 -2.359780 -1.920518 10 1 0 -1.332483 -1.752241 0.055911 11 1 0 1.332483 1.752241 0.055911 12 1 0 -0.034296 1.201111 2.070314 13 1 0 -1.368842 0.693266 1.055694 14 1 0 1.368842 -0.693266 1.055694 15 1 0 0.034296 -1.201111 2.070314 16 1 0 -1.433500 1.614868 -1.231509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0926603 2.6008763 1.9614558 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 221.4719162621 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.690417200 A.U. after 10 cycles Convg = 0.8673D-08 -V/T = 2.0019 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 0.004362652 -0.005083134 0.002263524 2 6 -0.003786103 0.000843762 -0.001482695 3 6 -0.000703325 0.000921019 0.003987725 4 6 0.002592672 0.002349016 -0.006144486 5 6 -0.001075395 -0.002425051 0.002919157 6 6 -0.001313570 0.003364146 -0.001586152 7 1 0.000157472 0.000770334 -0.000691247 8 1 -0.001823668 0.001562272 -0.001930816 9 1 0.000170470 -0.000899247 0.000508260 10 1 0.000493525 -0.000317999 0.000083362 11 1 0.000286918 0.000011209 -0.000518837 12 1 0.000958912 0.000337767 0.000371395 13 1 -0.000352684 -0.001016413 0.000312022 14 1 0.000179084 0.001084655 -0.000215155 15 1 -0.000114495 -0.000669705 -0.000842567 16 1 -0.000032466 -0.000832631 0.002966510 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144486 RMS 0.002001737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005163627 RMS 0.001126336 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 DE= 1.99D-04 DEPred=-1.82D-04 R=-1.09D+00 Trust test=-1.09D+00 RLast= 4.27D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00238 0.01129 0.01150 0.01904 Eigenvalues --- 0.02008 0.02517 0.03456 0.03814 0.04035 Eigenvalues --- 0.05026 0.05266 0.05632 0.06841 0.06970 Eigenvalues --- 0.08740 0.09665 0.10616 0.10653 0.12083 Eigenvalues --- 0.12890 0.13689 0.15830 0.15985 0.16002 Eigenvalues --- 0.16059 0.19048 0.26924 0.27496 0.29741 Eigenvalues --- 0.34963 0.35494 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37255 0.37547 0.38253 Eigenvalues --- 0.50675 0.71307 RFO step: Lambda=-7.22868994D-04 EMin= 7.14126551D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02622865 RMS(Int)= 0.00024416 Iteration 2 RMS(Cart)= 0.00026554 RMS(Int)= 0.00008333 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008333 ClnCor: largest displacement from symmetrization is 2.77D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49305 -0.00516 0.00000 -0.00543 -0.00548 2.48757 R2 2.84271 0.00109 0.00000 0.00456 0.00460 2.84731 R3 2.03514 -0.00036 0.00000 -0.00016 -0.00016 2.03498 R4 2.03627 -0.00205 0.00000 -0.00475 -0.00481 2.03146 R5 2.02886 0.00012 0.00000 0.00015 0.00015 2.02900 R6 7.38900 0.00065 0.00000 0.05164 0.05166 7.44065 R7 2.49305 -0.00516 0.00000 -0.00543 -0.00548 2.48757 R8 2.02886 0.00012 0.00000 0.00015 0.00015 2.02900 R9 7.38900 0.00065 0.00000 0.05164 0.05166 7.44065 R10 2.03627 -0.00205 0.00000 -0.00475 -0.00481 2.03146 R11 2.84271 0.00109 0.00000 0.00456 0.00460 2.84731 R12 2.03514 -0.00036 0.00000 -0.00016 -0.00016 2.03498 R13 2.95397 -0.00154 0.00000 -0.00605 -0.00607 2.94790 R14 2.05184 0.00002 0.00000 -0.00003 -0.00003 2.05181 R15 2.04984 -0.00043 0.00000 -0.00049 -0.00049 2.04935 R16 2.04984 -0.00043 0.00000 -0.00049 -0.00049 2.04935 R17 2.05184 0.00002 0.00000 -0.00003 -0.00003 2.05181 A1 2.17129 0.00157 0.00000 0.01041 0.01034 2.18164 A2 2.09406 -0.00124 0.00000 -0.00655 -0.00652 2.08753 A3 2.01682 -0.00035 0.00000 -0.00373 -0.00370 2.01313 A4 2.13775 -0.00107 0.00000 -0.00631 -0.00640 2.13135 A5 2.11630 0.00098 0.00000 0.00942 0.00937 2.12567 A6 1.11803 0.00004 0.00000 0.00745 0.00726 1.12529 A7 2.02912 0.00008 0.00000 -0.00312 -0.00296 2.02615 A8 1.83506 -0.00156 0.00000 -0.03325 -0.03322 1.80183 A9 1.76834 0.00138 0.00000 0.02777 0.02778 1.79611 A10 2.11630 0.00098 0.00000 0.00942 0.00937 2.12567 A11 1.11803 0.00004 0.00000 0.00745 0.00726 1.12529 A12 2.13775 -0.00107 0.00000 -0.00631 -0.00640 2.13135 A13 1.76834 0.00138 0.00000 0.02777 0.02778 1.79611 A14 2.02912 0.00008 0.00000 -0.00312 -0.00296 2.02615 A15 1.83506 -0.00156 0.00000 -0.03325 -0.03322 1.80183 A16 2.17129 0.00157 0.00000 0.01041 0.01034 2.18164 A17 2.09406 -0.00124 0.00000 -0.00655 -0.00652 2.08753 A18 2.01682 -0.00035 0.00000 -0.00373 -0.00370 2.01313 A19 1.91994 0.00123 0.00000 0.01745 0.01734 1.93727 A20 1.92830 -0.00051 0.00000 -0.01103 -0.01103 1.91727 A21 1.92464 -0.00031 0.00000 0.00122 0.00132 1.92596 A22 1.89728 0.00025 0.00000 -0.00127 -0.00114 1.89614 A23 1.91481 -0.00115 0.00000 -0.00910 -0.00916 1.90564 A24 1.87822 0.00046 0.00000 0.00221 0.00217 1.88039 A25 1.91994 0.00123 0.00000 0.01745 0.01734 1.93727 A26 1.92464 -0.00031 0.00000 0.00122 0.00132 1.92596 A27 1.92830 -0.00051 0.00000 -0.01103 -0.01103 1.91727 A28 1.91481 -0.00115 0.00000 -0.00910 -0.00916 1.90564 A29 1.89728 0.00025 0.00000 -0.00127 -0.00114 1.89614 A30 1.87822 0.00046 0.00000 0.00221 0.00217 1.88039 A31 1.29893 0.00158 0.00000 0.03125 0.03109 1.33003 A32 1.29893 0.00158 0.00000 0.03125 0.03109 1.33003 D1 0.04702 0.00025 0.00000 -0.00670 -0.00671 0.04031 D2 -3.08923 0.00043 0.00000 -0.00723 -0.00721 -3.09644 D3 -1.55840 0.00171 0.00000 0.02808 0.02805 -1.53034 D4 3.13812 -0.00018 0.00000 -0.00362 -0.00367 3.13446 D5 0.00188 -0.00001 0.00000 -0.00414 -0.00417 -0.00229 D6 1.53271 0.00128 0.00000 0.03116 0.03110 1.56380 D7 1.87400 -0.00056 0.00000 -0.00855 -0.00862 1.86538 D8 -0.24027 0.00027 0.00000 -0.00935 -0.00942 -0.24968 D9 -2.31440 0.00021 0.00000 -0.00594 -0.00604 -2.32045 D10 -1.21912 -0.00012 0.00000 -0.01141 -0.01145 -1.23057 D11 2.94980 0.00071 0.00000 -0.01221 -0.01225 2.93755 D12 0.87567 0.00065 0.00000 -0.00881 -0.00887 0.86679 D13 -1.13174 0.00076 0.00000 0.01851 0.01861 -1.11313 D14 2.00476 0.00060 0.00000 0.01905 0.01912 2.02388 D15 0.06547 -0.00013 0.00000 0.00788 0.00780 0.07327 D16 1.83987 -0.00033 0.00000 -0.02488 -0.02509 1.81479 D17 -0.23968 0.00023 0.00000 -0.03165 -0.03177 -0.27145 D18 -2.35920 0.00015 0.00000 -0.02710 -0.02687 -2.38608 D19 -3.08923 0.00043 0.00000 -0.00723 -0.00721 -3.09644 D20 0.00188 -0.00001 0.00000 -0.00414 -0.00417 -0.00229 D21 -1.55840 0.00171 0.00000 0.02808 0.02805 -1.53034 D22 1.53271 0.00128 0.00000 0.03116 0.03110 1.56380 D23 0.04702 0.00025 0.00000 -0.00670 -0.00671 0.04031 D24 3.13812 -0.00018 0.00000 -0.00362 -0.00367 3.13446 D25 1.83987 -0.00033 0.00000 -0.02488 -0.02509 1.81479 D26 -2.35920 0.00015 0.00000 -0.02710 -0.02687 -2.38608 D27 -0.23968 0.00023 0.00000 -0.03165 -0.03177 -0.27145 D28 -1.13174 0.00076 0.00000 0.01851 0.01861 -1.11313 D29 2.00476 0.00060 0.00000 0.01905 0.01912 2.02388 D30 0.06547 -0.00013 0.00000 0.00788 0.00780 0.07327 D31 1.87400 -0.00056 0.00000 -0.00855 -0.00862 1.86538 D32 -2.31440 0.00021 0.00000 -0.00594 -0.00604 -2.32045 D33 -0.24027 0.00027 0.00000 -0.00935 -0.00942 -0.24968 D34 -1.21912 -0.00012 0.00000 -0.01141 -0.01145 -1.23057 D35 0.87567 0.00065 0.00000 -0.00881 -0.00887 0.86679 D36 2.94980 0.00071 0.00000 -0.01221 -0.01225 2.93755 D37 -1.23799 0.00100 0.00000 -0.01816 -0.01815 -1.25614 D38 0.88216 0.00066 0.00000 -0.01130 -0.01133 0.87082 D39 2.93171 0.00071 0.00000 -0.01453 -0.01454 2.91717 D40 2.93171 0.00071 0.00000 -0.01453 -0.01454 2.91717 D41 -1.23133 0.00037 0.00000 -0.00767 -0.00772 -1.23905 D42 0.81822 0.00042 0.00000 -0.01091 -0.01092 0.80729 D43 0.88216 0.00066 0.00000 -0.01130 -0.01133 0.87082 D44 3.00231 0.00032 0.00000 -0.00444 -0.00452 2.99779 D45 -1.23133 0.00037 0.00000 -0.00767 -0.00772 -1.23905 Item Value Threshold Converged? Maximum Force 0.005164 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.101657 0.001800 NO RMS Displacement 0.026185 0.001200 NO Predicted change in Energy=-1.714274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433225 -0.876167 0.113028 2 6 0 -2.441673 -1.741449 0.143433 3 6 0 -1.112438 1.843644 -0.000037 4 6 0 -1.914666 1.683492 1.031269 5 6 0 -3.408928 1.510305 0.945086 6 6 0 -3.819201 0.036136 1.248354 7 1 0 -0.048117 1.921899 0.118009 8 1 0 -1.838667 -1.889087 1.021053 9 1 0 -2.185700 -2.338707 -0.711316 10 1 0 -4.007140 -0.756202 -0.790227 11 1 0 -1.500480 1.626316 2.023650 12 1 0 -3.897610 2.161361 1.663564 13 1 0 -3.763829 1.782989 -0.042721 14 1 0 -3.342749 -0.284329 2.168339 15 1 0 -4.893424 -0.000546 1.401953 16 1 0 -1.481666 1.899385 -1.008102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316363 0.000000 3 C 3.577179 3.826269 0.000000 4 C 3.114650 3.577179 1.316363 0.000000 5 C 2.527481 3.485991 2.505642 1.506731 0.000000 6 C 1.506731 2.505642 3.485991 2.527481 1.559959 7 H 4.391828 4.376056 1.073702 2.091623 3.485472 8 H 2.095980 1.075002 3.937425 3.573402 3.745312 9 H 2.091623 1.073702 4.376056 4.391828 4.365187 10 H 1.076866 2.071984 3.970252 3.694375 2.916544 11 H 3.694375 3.970252 2.071984 1.076866 2.195207 12 H 3.441859 4.434239 3.259709 2.135468 1.085769 13 H 2.684151 3.768874 2.652428 2.140738 1.084470 14 H 2.140738 2.652428 3.768874 2.684151 2.172887 15 H 2.135468 3.259709 4.434239 3.441859 2.166825 16 H 3.573402 3.937425 1.075002 2.095980 2.771401 6 7 8 9 10 6 C 0.000000 7 H 4.365187 0.000000 8 H 2.771401 4.306410 0.000000 9 H 3.485472 4.838368 1.823100 0.000000 10 H 2.195207 4.865283 3.044083 2.414165 0.000000 11 H 2.916544 2.414165 3.671190 4.865283 4.458436 12 H 2.166825 4.155079 4.588921 5.368548 3.813825 13 H 2.172887 3.721780 4.280422 4.463843 2.658093 14 H 1.084470 4.463843 2.480680 3.721780 3.068744 15 H 1.085769 5.368548 3.611540 4.155079 2.482372 16 H 3.745312 1.823100 4.312474 4.306410 3.671190 11 12 13 14 15 11 H 0.000000 12 H 2.482372 0.000000 13 H 3.068744 1.752847 0.000000 14 H 2.658093 2.558137 3.056125 0.000000 15 H 3.813825 2.394561 2.558137 1.752847 0.000000 16 H 3.044083 3.611540 2.480680 4.280422 4.588921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285680 -1.530898 -0.019442 2 6 0 0.373341 -1.876353 -1.105336 3 6 0 -0.373341 1.876353 -1.105336 4 6 0 0.285680 1.530898 -0.019442 5 6 0 -0.285680 0.725779 1.118790 6 6 0 0.285680 -0.725779 1.118790 7 1 0 0.097269 2.417228 -1.904596 8 1 0 1.410363 -1.631023 -1.246857 9 1 0 -0.097269 -2.417228 -1.904596 10 1 0 -1.325922 -1.792022 0.077253 11 1 0 1.325922 1.792022 0.077253 12 1 0 -0.036781 1.196716 2.064920 13 1 0 -1.366813 0.683225 1.045207 14 1 0 1.366813 -0.683225 1.045207 15 1 0 0.036781 -1.196716 2.064920 16 1 0 -1.410363 1.631023 -1.246857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1437802 2.5341228 1.9257601 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 220.8520115917 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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) = -231.690871570 A.U. after 10 cycles Convg = 0.6211D-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 0.001791884 -0.000438537 -0.000190081 2 6 -0.001002499 -0.000648524 0.000066797 3 6 -0.000068314 0.001069457 0.000530700 4 6 0.001032829 -0.000671849 -0.001386065 5 6 -0.000605006 -0.000971207 -0.000156321 6 6 0.000419448 0.001044149 0.000259860 7 1 -0.000168820 0.000536558 0.000209819 8 1 -0.000477321 0.000793127 -0.000283866 9 1 -0.000509023 -0.000270101 0.000168406 10 1 -0.000067345 -0.000016702 0.000004767 11 1 -0.000019210 0.000050726 0.000043529 12 1 0.000274435 0.000171742 0.000053438 13 1 -0.000008278 0.000223457 0.000070834 14 1 -0.000176790 -0.000150708 0.000032430 15 1 -0.000032796 -0.000266730 -0.000188269 16 1 -0.000383196 -0.000454860 0.000764021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791884 RMS 0.000565260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001479625 RMS 0.000321590 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 21 23 DE= -2.55D-04 DEPred=-1.71D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 2.5227D+00 1.2262D+00 Trust test= 1.49D+00 RLast= 4.09D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00232 0.00913 0.01113 0.01892 Eigenvalues --- 0.02008 0.02604 0.03080 0.03853 0.03997 Eigenvalues --- 0.04847 0.05252 0.05381 0.06743 0.07369 Eigenvalues --- 0.08884 0.09714 0.10675 0.11965 0.12090 Eigenvalues --- 0.13672 0.13995 0.15778 0.15992 0.16107 Eigenvalues --- 0.17386 0.19035 0.26656 0.27553 0.30604 Eigenvalues --- 0.35134 0.35479 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37269 0.37707 0.38341 Eigenvalues --- 0.50720 0.69222 RFO step: Lambda=-3.39360810D-04 EMin= 4.46537851D-04 Quartic linear search produced a step of 1.46349. Iteration 1 RMS(Cart)= 0.04868069 RMS(Int)= 0.04864341 Iteration 2 RMS(Cart)= 0.02878609 RMS(Int)= 0.01793720 Iteration 3 RMS(Cart)= 0.01669120 RMS(Int)= 0.00110721 Iteration 4 RMS(Cart)= 0.00006274 RMS(Int)= 0.00110657 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110657 ClnCor: largest displacement from symmetrization is 2.66D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48757 -0.00148 -0.00339 -0.00023 -0.00246 2.48511 R2 2.84731 0.00001 0.00318 -0.00126 0.00160 2.84891 R3 2.03498 0.00003 -0.00011 0.00099 0.00088 2.03586 R4 2.03146 -0.00042 -0.00248 0.00046 -0.00129 2.03017 R5 2.02900 -0.00011 0.00024 -0.00052 -0.00028 2.02872 R6 7.44065 0.00025 0.36018 0.18199 0.54150 7.98215 R7 2.48757 -0.00148 -0.00339 -0.00023 -0.00246 2.48511 R8 2.02900 -0.00011 0.00024 -0.00052 -0.00028 2.02872 R9 7.44065 0.00025 0.36018 0.18199 0.54150 7.98215 R10 2.03146 -0.00042 -0.00248 0.00046 -0.00129 2.03017 R11 2.84731 0.00001 0.00318 -0.00126 0.00160 2.84891 R12 2.03498 0.00003 -0.00011 0.00099 0.00088 2.03586 R13 2.94790 -0.00060 -0.00368 -0.00502 -0.00744 2.94045 R14 2.05181 0.00001 0.00048 0.00034 0.00082 2.05263 R15 2.04935 -0.00001 0.00008 0.00055 0.00062 2.04998 R16 2.04935 -0.00001 0.00008 0.00055 0.00062 2.04998 R17 2.05181 0.00001 0.00048 0.00034 0.00082 2.05263 A1 2.18164 0.00015 0.00826 0.00130 0.01046 2.19210 A2 2.08753 -0.00004 -0.00500 0.00056 -0.00491 2.08262 A3 2.01313 -0.00010 -0.00337 -0.00115 -0.00507 2.00806 A4 2.13135 -0.00028 -0.00226 -0.00005 0.00038 2.13173 A5 2.12567 -0.00006 0.00683 -0.00205 0.00391 2.12957 A6 1.12529 -0.00029 -0.06607 -0.03079 -0.09492 1.03037 A7 2.02615 0.00034 -0.00457 0.00212 -0.00427 2.02188 A8 1.80183 -0.00043 0.05949 0.00795 0.06517 1.86701 A9 1.79611 0.00047 0.00731 0.02457 0.03133 1.82744 A10 2.12567 -0.00006 0.00683 -0.00205 0.00391 2.12957 A11 1.12529 -0.00029 -0.06607 -0.03079 -0.09492 1.03037 A12 2.13135 -0.00028 -0.00226 -0.00005 0.00038 2.13173 A13 1.79611 0.00047 0.00731 0.02457 0.03133 1.82744 A14 2.02615 0.00034 -0.00457 0.00212 -0.00427 2.02188 A15 1.80183 -0.00043 0.05949 0.00795 0.06517 1.86701 A16 2.18164 0.00015 0.00826 0.00130 0.01046 2.19210 A17 2.08753 -0.00004 -0.00500 0.00056 -0.00491 2.08262 A18 2.01313 -0.00010 -0.00337 -0.00115 -0.00507 2.00806 A19 1.93727 0.00023 0.01446 -0.00055 0.01402 1.95130 A20 1.91727 -0.00022 -0.00462 -0.00660 -0.01053 1.90674 A21 1.92596 -0.00017 0.00008 -0.00017 -0.00087 1.92509 A22 1.89614 0.00000 -0.00410 0.00091 -0.00387 1.89227 A23 1.90564 0.00018 -0.00790 0.00822 0.00093 1.90657 A24 1.88039 -0.00002 0.00160 -0.00175 -0.00018 1.88022 A25 1.93727 0.00023 0.01446 -0.00055 0.01402 1.95130 A26 1.92596 -0.00017 0.00008 -0.00017 -0.00087 1.92509 A27 1.91727 -0.00022 -0.00462 -0.00660 -0.01053 1.90674 A28 1.90564 0.00018 -0.00790 0.00822 0.00093 1.90657 A29 1.89614 0.00000 -0.00410 0.00091 -0.00387 1.89227 A30 1.88039 -0.00002 0.00160 -0.00175 -0.00018 1.88022 A31 1.33003 0.00045 -0.05270 -0.00739 -0.05977 1.27025 A32 1.33003 0.00045 -0.05270 -0.00739 -0.05977 1.27025 D1 0.04031 -0.00034 0.00420 -0.01964 -0.01444 0.02587 D2 -3.09644 -0.00019 0.00410 -0.02352 -0.01832 -3.11476 D3 -1.53034 0.00026 -0.03029 -0.01046 -0.03965 -1.57000 D4 3.13446 -0.00019 0.00078 -0.00064 0.00088 3.13534 D5 -0.00229 -0.00004 0.00068 -0.00452 -0.00299 -0.00528 D6 1.56380 0.00041 -0.03372 0.00854 -0.02433 1.53948 D7 1.86538 0.00026 0.04504 0.04331 0.08925 1.95463 D8 -0.24968 -0.00001 0.04533 0.03342 0.07922 -0.17047 D9 -2.32045 0.00026 0.04619 0.03978 0.08642 -2.23402 D10 -1.23057 0.00011 0.04839 0.02499 0.07452 -1.15606 D11 2.93755 -0.00015 0.04868 0.01510 0.06448 3.00204 D12 0.86679 0.00012 0.04953 0.02146 0.07169 0.93848 D13 -1.11313 0.00050 0.01859 0.02882 0.04969 -1.06344 D14 2.02388 0.00036 0.01871 0.03248 0.05337 2.07724 D15 0.07327 -0.00008 -0.02426 -0.00290 -0.02546 0.04781 D16 1.81479 0.00013 0.05042 0.00092 0.05118 1.86597 D17 -0.27145 0.00025 0.07560 0.00427 0.08240 -0.18905 D18 -2.38608 -0.00014 0.05455 -0.01149 0.04229 -2.34379 D19 -3.09644 -0.00019 0.00410 -0.02352 -0.01832 -3.11476 D20 -0.00229 -0.00004 0.00068 -0.00452 -0.00299 -0.00528 D21 -1.53034 0.00026 -0.03029 -0.01046 -0.03965 -1.57000 D22 1.56380 0.00041 -0.03372 0.00854 -0.02433 1.53948 D23 0.04031 -0.00034 0.00420 -0.01964 -0.01444 0.02587 D24 3.13446 -0.00019 0.00078 -0.00064 0.00088 3.13534 D25 1.81479 0.00013 0.05042 0.00092 0.05118 1.86597 D26 -2.38608 -0.00014 0.05455 -0.01149 0.04229 -2.34379 D27 -0.27145 0.00025 0.07560 0.00427 0.08240 -0.18905 D28 -1.11313 0.00050 0.01859 0.02882 0.04969 -1.06344 D29 2.02388 0.00036 0.01871 0.03248 0.05337 2.07724 D30 0.07327 -0.00008 -0.02426 -0.00290 -0.02546 0.04781 D31 1.86538 0.00026 0.04504 0.04331 0.08925 1.95463 D32 -2.32045 0.00026 0.04619 0.03978 0.08642 -2.23402 D33 -0.24968 -0.00001 0.04533 0.03342 0.07922 -0.17047 D34 -1.23057 0.00011 0.04839 0.02499 0.07452 -1.15606 D35 0.86679 0.00012 0.04953 0.02146 0.07169 0.93848 D36 2.93755 -0.00015 0.04868 0.01510 0.06448 3.00204 D37 -1.25614 -0.00003 0.04450 -0.01608 0.02950 -1.22664 D38 0.87082 0.00002 0.04873 -0.01116 0.03826 0.90908 D39 2.91717 0.00010 0.04386 -0.00815 0.03638 2.95355 D40 2.91717 0.00010 0.04386 -0.00815 0.03638 2.95355 D41 -1.23905 0.00015 0.04810 -0.00323 0.04514 -1.19392 D42 0.80729 0.00023 0.04323 -0.00022 0.04326 0.85055 D43 0.87082 0.00002 0.04873 -0.01116 0.03826 0.90908 D44 2.99779 0.00007 0.05296 -0.00624 0.04701 3.04480 D45 -1.23905 0.00015 0.04810 -0.00323 0.04514 -1.19392 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.364837 0.001800 NO RMS Displacement 0.077825 0.001200 NO Predicted change in Energy=-2.490981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.409370 -0.896527 0.115659 2 6 0 -2.490529 -1.834575 0.187672 3 6 0 -1.113972 1.956578 -0.016160 4 6 0 -1.897057 1.687553 1.005502 5 6 0 -3.391833 1.502536 0.940637 6 6 0 -3.805417 0.031767 1.235575 7 1 0 -0.050259 2.053180 0.092003 8 1 0 -1.946459 -2.033396 1.092450 9 1 0 -2.237093 -2.448944 -0.655438 10 1 0 -3.923397 -0.731893 -0.816710 11 1 0 -1.462841 1.554292 1.982405 12 1 0 -3.864597 2.146212 1.676853 13 1 0 -3.764501 1.789467 -0.036902 14 1 0 -3.350899 -0.287339 2.167441 15 1 0 -4.883387 -0.002320 1.364643 16 1 0 -1.497899 2.092448 -1.010294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315063 0.000000 3 C 3.664211 4.038478 0.000000 4 C 3.123520 3.664211 1.315063 0.000000 5 C 2.537006 3.537741 2.512024 1.507579 0.000000 6 C 1.507579 2.512024 3.537741 2.537006 1.556020 7 H 4.470454 4.591155 1.073553 2.092564 3.491347 8 H 2.094446 1.074320 4.223973 3.722292 3.822953 9 H 2.092564 1.073553 4.591155 4.470454 4.415323 10 H 1.077330 2.068285 3.970092 3.644205 2.891972 11 H 3.644205 3.970092 2.068285 1.077330 2.192936 12 H 3.450046 4.466810 3.235458 2.128918 1.086204 13 H 2.713661 3.848002 2.655873 2.141107 1.084800 14 H 2.141107 2.655873 3.848002 2.713661 2.170340 15 H 2.128918 3.235458 4.466810 3.450046 2.160811 16 H 3.722292 4.223973 1.074320 2.094446 2.782285 6 7 8 9 10 6 C 0.000000 7 H 4.415323 0.000000 8 H 2.782285 4.614821 0.000000 9 H 3.491347 5.060636 1.819962 0.000000 10 H 2.192936 4.856293 3.040902 2.412031 0.000000 11 H 2.891972 2.412031 3.727924 4.856293 4.372187 12 H 2.160811 4.131534 4.635721 5.404056 3.808518 13 H 2.170340 3.725822 4.381209 4.547493 2.643975 14 H 1.084800 4.547493 2.485311 3.725822 3.070919 15 H 1.086204 5.404056 3.581188 4.131534 2.492420 16 H 3.822953 1.819962 4.652454 4.614821 3.727924 11 12 13 14 15 11 H 0.000000 12 H 2.492420 0.000000 13 H 3.070919 1.753352 0.000000 14 H 2.643975 2.535100 3.056684 0.000000 15 H 3.808518 2.398250 2.535100 1.753352 0.000000 16 H 3.040902 3.581188 2.485311 4.381209 4.635721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638888 -1.425102 -0.041654 2 6 0 1.455732 -1.399347 -1.071942 3 6 0 -1.455732 1.399347 -1.071942 4 6 0 -0.638888 1.425102 -0.041654 5 6 0 -0.638888 0.443984 1.102986 6 6 0 0.638888 -0.443984 1.102986 7 1 0 -1.388873 2.115075 -1.869299 8 1 0 2.230277 -0.661210 -1.168887 9 1 0 1.388873 -2.115075 -1.869299 10 1 0 -0.125765 -2.182473 0.006661 11 1 0 0.125765 2.182473 0.006661 12 1 0 -0.678087 0.988989 2.041748 13 1 0 -1.516219 -0.192120 1.053437 14 1 0 1.516219 0.192120 1.053437 15 1 0 0.678087 -0.988989 2.041748 16 1 0 -2.230277 0.661210 -1.168887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3132625 2.3841649 1.8623662 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.7421754169 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691229499 A.U. after 13 cycles Convg = 0.1983D-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 0.000573425 0.001553774 -0.002104475 2 6 0.000367881 -0.001390730 0.001274169 3 6 -0.000090085 0.001281529 -0.001429174 4 6 0.000977741 -0.002163533 0.001238949 5 6 -0.000121955 0.000219552 -0.001370321 6 6 0.000881036 -0.000517944 0.000946766 7 1 -0.000182129 0.000117457 0.000796437 8 1 -0.000123817 0.000747499 0.000478384 9 1 -0.000735687 0.000243334 -0.000284310 10 1 -0.000135617 0.000074726 0.000145342 11 1 -0.000200142 0.000057260 0.000042006 12 1 -0.000279583 0.000110247 -0.000216384 13 1 0.000095639 0.000336935 0.000097675 14 1 -0.000220221 -0.000287962 -0.000028160 15 1 0.000003732 -0.000001810 0.000370305 16 1 -0.000810218 -0.000380333 0.000042793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163533 RMS 0.000780073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000782337 RMS 0.000317963 Search for a local minimum. Step number 24 out of a maximum of 100 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 23 24 DE= -3.58D-04 DEPred=-2.49D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 8.66D-01 DXNew= 2.5227D+00 2.5992D+00 Trust test= 1.44D+00 RLast= 8.66D-01 DXMaxT set to 2.52D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00021 0.00238 0.00920 0.01115 0.01884 Eigenvalues --- 0.01992 0.02478 0.03050 0.03575 0.03878 Eigenvalues --- 0.04751 0.05192 0.05378 0.06378 0.07317 Eigenvalues --- 0.09010 0.09934 0.10562 0.12233 0.12292 Eigenvalues --- 0.13636 0.14042 0.15882 0.15996 0.16689 Eigenvalues --- 0.18470 0.19290 0.26601 0.27461 0.30991 Eigenvalues --- 0.34989 0.35725 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37269 0.37727 0.38341 Eigenvalues --- 0.50957 0.69940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-3.08336721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63868 -0.63868 Iteration 1 RMS(Cart)= 0.07630958 RMS(Int)= 0.06890198 Iteration 2 RMS(Cart)= 0.03031667 RMS(Int)= 0.03728225 Iteration 3 RMS(Cart)= 0.02825969 RMS(Int)= 0.00755744 Iteration 4 RMS(Cart)= 0.00677384 RMS(Int)= 0.00239684 Iteration 5 RMS(Cart)= 0.00001460 RMS(Int)= 0.00239682 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00239682 ClnCor: largest displacement from symmetrization is 1.90D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48511 0.00017 -0.00157 0.00130 0.00254 2.48765 R2 2.84891 -0.00029 0.00102 0.00033 0.00090 2.84982 R3 2.03586 -0.00005 0.00056 -0.00007 0.00049 2.03635 R4 2.03017 0.00023 -0.00082 0.00141 0.00242 2.03259 R5 2.02872 -0.00009 -0.00018 0.00016 -0.00003 2.02869 R6 7.98215 -0.00015 0.34585 0.34032 0.68460 8.66675 R7 2.48511 0.00017 -0.00157 0.00130 0.00254 2.48765 R8 2.02872 -0.00009 -0.00018 0.00016 -0.00003 2.02869 R9 7.98215 -0.00015 0.34585 0.34032 0.68460 8.66675 R10 2.03017 0.00023 -0.00082 0.00141 0.00242 2.03259 R11 2.84891 -0.00029 0.00102 0.00033 0.00090 2.84982 R12 2.03586 -0.00005 0.00056 -0.00007 0.00049 2.03635 R13 2.94045 -0.00011 -0.00475 -0.00259 -0.00448 2.93597 R14 2.05263 0.00004 0.00053 0.00090 0.00143 2.05405 R15 2.04998 -0.00003 0.00040 -0.00004 0.00036 2.05033 R16 2.04998 -0.00003 0.00040 -0.00004 0.00036 2.05033 R17 2.05263 0.00004 0.00053 0.00090 0.00143 2.05405 A1 2.19210 -0.00073 0.00668 -0.00420 0.00485 2.19695 A2 2.08262 0.00056 -0.00314 0.00266 -0.00171 2.08092 A3 2.00806 0.00018 -0.00324 0.00172 -0.00284 2.00522 A4 2.13173 0.00024 0.00024 0.00000 0.00633 2.13805 A5 2.12957 -0.00078 0.00249 -0.00355 -0.00318 2.12639 A6 1.03037 -0.00044 -0.06062 -0.07622 -0.13250 0.89787 A7 2.02188 0.00055 -0.00273 0.00355 -0.00315 2.01874 A8 1.86701 0.00007 0.04163 0.06728 0.10354 1.97055 A9 1.82744 -0.00009 0.02001 0.00328 0.02163 1.84907 A10 2.12957 -0.00078 0.00249 -0.00355 -0.00318 2.12639 A11 1.03037 -0.00044 -0.06062 -0.07622 -0.13250 0.89787 A12 2.13173 0.00024 0.00024 0.00000 0.00633 2.13805 A13 1.82744 -0.00009 0.02001 0.00328 0.02163 1.84907 A14 2.02188 0.00055 -0.00273 0.00355 -0.00315 2.01874 A15 1.86701 0.00007 0.04163 0.06728 0.10354 1.97055 A16 2.19210 -0.00073 0.00668 -0.00420 0.00485 2.19695 A17 2.08262 0.00056 -0.00314 0.00266 -0.00171 2.08092 A18 2.00806 0.00018 -0.00324 0.00172 -0.00284 2.00522 A19 1.95130 -0.00020 0.00896 -0.00084 0.00835 1.95964 A20 1.90674 0.00003 -0.00673 0.00369 -0.00153 1.90521 A21 1.92509 0.00005 -0.00056 -0.00134 -0.00359 1.92150 A22 1.89227 -0.00013 -0.00247 0.00062 -0.00333 1.88895 A23 1.90657 0.00046 0.00059 -0.00050 0.00144 1.90801 A24 1.88022 -0.00021 -0.00011 -0.00163 -0.00172 1.87849 A25 1.95130 -0.00020 0.00896 -0.00084 0.00835 1.95964 A26 1.92509 0.00005 -0.00056 -0.00134 -0.00359 1.92150 A27 1.90674 0.00003 -0.00673 0.00369 -0.00153 1.90521 A28 1.90657 0.00046 0.00059 -0.00050 0.00144 1.90801 A29 1.89227 -0.00013 -0.00247 0.00062 -0.00333 1.88895 A30 1.88022 -0.00021 -0.00011 -0.00163 -0.00172 1.87849 A31 1.27025 -0.00005 -0.03818 -0.06205 -0.09927 1.17098 A32 1.27025 -0.00005 -0.03818 -0.06205 -0.09927 1.17098 D1 0.02587 -0.00059 -0.00923 -0.00481 -0.01201 0.01386 D2 -3.11476 -0.00035 -0.01170 -0.00439 -0.01394 -3.12870 D3 -1.57000 -0.00028 -0.02533 -0.04671 -0.06935 -1.63935 D4 3.13534 -0.00020 0.00056 0.00246 0.00451 3.13985 D5 -0.00528 0.00004 -0.00191 0.00288 0.00258 -0.00271 D6 1.53948 0.00011 -0.01554 -0.03944 -0.05284 1.48664 D7 1.95463 0.00056 0.05700 0.06886 0.12766 2.08228 D8 -0.17047 0.00008 0.05059 0.07102 0.12263 -0.04783 D9 -2.23402 0.00029 0.05520 0.07156 0.12778 -2.10624 D10 -1.15606 0.00018 0.04759 0.06184 0.11175 -1.04430 D11 3.00204 -0.00030 0.04119 0.06399 0.10673 3.10877 D12 0.93848 -0.00009 0.04579 0.06454 0.11188 1.05036 D13 -1.06344 0.00038 0.03174 0.02392 0.06042 -1.00302 D14 2.07724 0.00015 0.03409 0.02352 0.06224 2.13948 D15 0.04781 -0.00010 -0.01626 -0.02913 -0.04230 0.00552 D16 1.86597 0.00063 0.03269 0.07140 0.10285 1.96882 D17 -0.18905 0.00041 0.05263 0.10844 0.16552 -0.02352 D18 -2.34379 -0.00021 0.02701 0.06781 0.09379 -2.25000 D19 -3.11476 -0.00035 -0.01170 -0.00439 -0.01394 -3.12870 D20 -0.00528 0.00004 -0.00191 0.00288 0.00258 -0.00271 D21 -1.57000 -0.00028 -0.02533 -0.04671 -0.06935 -1.63935 D22 1.53948 0.00011 -0.01554 -0.03944 -0.05284 1.48664 D23 0.02587 -0.00059 -0.00923 -0.00481 -0.01201 0.01386 D24 3.13534 -0.00020 0.00056 0.00246 0.00451 3.13985 D25 1.86597 0.00063 0.03269 0.07140 0.10285 1.96882 D26 -2.34379 -0.00021 0.02701 0.06781 0.09379 -2.25000 D27 -0.18905 0.00041 0.05263 0.10844 0.16552 -0.02352 D28 -1.06344 0.00038 0.03174 0.02392 0.06042 -1.00302 D29 2.07724 0.00015 0.03409 0.02352 0.06224 2.13948 D30 0.04781 -0.00010 -0.01626 -0.02913 -0.04230 0.00552 D31 1.95463 0.00056 0.05700 0.06886 0.12766 2.08228 D32 -2.23402 0.00029 0.05520 0.07156 0.12778 -2.10624 D33 -0.17047 0.00008 0.05059 0.07102 0.12263 -0.04783 D34 -1.15606 0.00018 0.04759 0.06184 0.11175 -1.04430 D35 0.93848 -0.00009 0.04579 0.06454 0.11188 1.05036 D36 3.00204 -0.00030 0.04119 0.06399 0.10673 3.10877 D37 -1.22664 -0.00045 0.01884 0.04023 0.06157 -1.16506 D38 0.90908 -0.00021 0.02444 0.03762 0.06362 0.97270 D39 2.95355 -0.00027 0.02324 0.03575 0.06049 3.01404 D40 2.95355 -0.00027 0.02324 0.03575 0.06049 3.01404 D41 -1.19392 -0.00003 0.02883 0.03314 0.06254 -1.13138 D42 0.85055 -0.00010 0.02763 0.03127 0.05940 0.90996 D43 0.90908 -0.00021 0.02444 0.03762 0.06362 0.97270 D44 3.04480 0.00004 0.03003 0.03501 0.06567 3.11047 D45 -1.19392 -0.00003 0.02883 0.03314 0.06254 -1.13138 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.498353 0.001800 NO RMS Displacement 0.105082 0.001200 NO Predicted change in Energy=-1.992129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362741 -0.913382 0.121187 2 6 0 -2.549402 -1.939573 0.256595 3 6 0 -1.131581 2.091641 -0.042406 4 6 0 -1.875236 1.677500 0.961780 5 6 0 -3.371981 1.494861 0.936592 6 6 0 -3.790988 0.025966 1.220491 7 1 0 -0.065829 2.187458 0.044063 8 1 0 -2.114694 -2.211664 1.202064 9 1 0 -2.278287 -2.560909 -0.575826 10 1 0 -3.767023 -0.687219 -0.851747 11 1 0 -1.403149 1.424683 1.896880 12 1 0 -3.821653 2.129509 1.695865 13 1 0 -3.768823 1.801822 -0.025435 14 1 0 -3.367830 -0.291340 2.167833 15 1 0 -4.873255 -0.006481 1.316016 16 1 0 -1.547038 2.356165 -0.998616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316406 0.000000 3 C 3.746332 4.283726 0.000000 4 C 3.103536 3.746332 1.316406 0.000000 5 C 2.542559 3.596438 2.516738 1.508057 0.000000 6 C 1.508057 2.516738 3.596438 2.542559 1.553647 7 H 4.526675 4.821378 1.073539 2.091940 3.493843 8 H 2.100345 1.075600 4.586246 3.903931 3.922955 9 H 2.091940 1.073539 4.821378 4.526675 4.464621 10 H 1.077588 2.068674 3.914415 3.529821 2.848804 11 H 3.529821 3.914415 2.068674 1.077588 2.191660 12 H 3.456790 4.499728 3.203046 2.128787 1.086959 13 H 2.749315 3.945195 2.653173 2.139093 1.084990 14 H 2.139093 2.653173 3.945195 2.749315 2.169444 15 H 2.128787 3.203046 4.499728 3.456790 2.156807 16 H 3.903931 4.586246 1.075600 2.100345 2.795941 6 7 8 9 10 6 C 0.000000 7 H 4.464621 0.000000 8 H 2.795941 4.989097 0.000000 9 H 3.493843 5.275056 1.819237 0.000000 10 H 2.191660 4.771277 3.045039 2.408980 0.000000 11 H 2.848804 2.408980 3.769892 4.771277 4.195590 12 H 2.156807 4.103416 4.690771 5.435309 3.798324 13 H 2.169444 3.723669 4.511204 4.643064 2.622617 14 H 1.084990 4.643064 2.488113 3.723669 3.071472 15 H 1.086959 5.435309 3.533479 4.103416 2.527123 16 H 3.922955 1.819237 5.101989 4.989097 3.769892 11 12 13 14 15 11 H 0.000000 12 H 2.527123 0.000000 13 H 3.071472 1.753009 0.000000 14 H 2.622617 2.507832 3.058193 0.000000 15 H 3.798324 2.410935 2.507832 1.753009 0.000000 16 H 3.045039 3.533479 2.488113 4.511204 4.690771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263907 -1.529162 -0.079637 2 6 0 0.463180 -2.091182 -1.022188 3 6 0 -0.463180 2.091182 -1.022188 4 6 0 0.263907 1.529162 -0.079637 5 6 0 -0.263907 0.730622 1.085688 6 6 0 0.263907 -0.730622 1.085688 7 1 0 -0.016980 2.637473 -1.831482 8 1 0 1.537288 -2.035760 -1.033841 9 1 0 0.016980 -2.637473 -1.831482 10 1 0 -1.337174 -1.616388 -0.120683 11 1 0 1.337174 1.616388 -0.120683 12 1 0 0.047283 1.204540 2.013072 13 1 0 -1.348733 0.720455 1.069757 14 1 0 1.348733 -0.720455 1.069757 15 1 0 -0.047283 -1.204540 2.013072 16 1 0 -1.537288 2.035760 -1.033841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5614974 2.2359171 1.7982970 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.6806534920 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691465580 A.U. after 13 cycles Convg = 0.2363D-08 -V/T = 2.0019 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 0.001304907 0.000815685 -0.002244227 2 6 -0.000254185 -0.000436185 0.001591134 3 6 -0.001070010 0.000956722 -0.000852255 4 6 0.001746529 -0.002015195 0.000541573 5 6 -0.000182855 0.000574390 -0.002033402 6 6 0.001173337 -0.000963746 0.001480728 7 1 -0.000120813 -0.000036533 0.000824549 8 1 -0.000704787 0.001525453 -0.000041514 9 1 -0.000652157 0.000340385 -0.000393244 10 1 0.000077836 -0.000043189 0.000185654 11 1 -0.000089813 0.000047897 -0.000178971 12 1 -0.000107431 -0.000007465 -0.000333340 13 1 -0.000036043 0.000333304 0.000089188 14 1 -0.000259793 -0.000217011 0.000075884 15 1 0.000218630 -0.000036247 0.000271292 16 1 -0.001043352 -0.000838265 0.001016948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244227 RMS 0.000877877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001132155 RMS 0.000428631 Search for a local minimum. Step number 25 out of a maximum of 100 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 24 25 DE= -2.36D-04 DEPred=-1.99D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 1.16D+00 DXNew= 4.2426D+00 3.4806D+00 Trust test= 1.19D+00 RLast= 1.16D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00021 0.00249 0.00848 0.01128 0.01879 Eigenvalues --- 0.01946 0.02385 0.02938 0.03096 0.03794 Eigenvalues --- 0.04659 0.05106 0.05410 0.05831 0.07268 Eigenvalues --- 0.09076 0.09990 0.10195 0.12233 0.12908 Eigenvalues --- 0.13580 0.13943 0.15929 0.15999 0.16697 Eigenvalues --- 0.17086 0.19963 0.26575 0.27304 0.30788 Eigenvalues --- 0.34569 0.35828 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37287 0.37715 0.38364 Eigenvalues --- 0.51371 0.69293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-5.03912670D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18266 -0.21844 0.03579 Iteration 1 RMS(Cart)= 0.04269472 RMS(Int)= 0.00399043 Iteration 2 RMS(Cart)= 0.00397458 RMS(Int)= 0.00065670 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00065669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065669 ClnCor: largest displacement from symmetrization is 2.25D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48765 -0.00113 0.00055 -0.00192 -0.00056 2.48708 R2 2.84982 -0.00047 0.00011 0.00047 0.00046 2.85028 R3 2.03635 -0.00021 0.00006 -0.00028 -0.00022 2.03612 R4 2.03259 -0.00037 0.00049 -0.00231 -0.00128 2.03131 R5 2.02869 -0.00006 0.00001 0.00001 0.00001 2.02871 R6 8.66675 -0.00064 0.10567 0.12154 0.22677 8.89352 R7 2.48765 -0.00113 0.00055 -0.00192 -0.00056 2.48708 R8 2.02869 -0.00006 0.00001 0.00001 0.00001 2.02871 R9 8.66675 -0.00064 0.10567 0.12154 0.22677 8.89352 R10 2.03259 -0.00037 0.00049 -0.00231 -0.00128 2.03131 R11 2.84982 -0.00047 0.00011 0.00047 0.00046 2.85028 R12 2.03635 -0.00021 0.00006 -0.00028 -0.00022 2.03612 R13 2.93597 0.00024 -0.00055 -0.00569 -0.00547 2.93050 R14 2.05405 -0.00019 0.00023 0.00014 0.00037 2.05443 R15 2.05033 0.00003 0.00004 0.00012 0.00017 2.05050 R16 2.05033 0.00003 0.00004 0.00012 0.00017 2.05050 R17 2.05405 -0.00019 0.00023 0.00014 0.00037 2.05443 A1 2.19695 -0.00079 0.00051 -0.00648 -0.00545 2.19150 A2 2.08092 0.00040 -0.00014 0.00333 0.00289 2.08381 A3 2.00522 0.00039 -0.00034 0.00329 0.00265 2.00787 A4 2.13805 0.00026 0.00114 -0.00613 -0.00354 2.13451 A5 2.12639 -0.00086 -0.00072 -0.00289 -0.00407 2.12232 A6 0.89787 -0.00058 -0.02081 -0.04037 -0.06013 0.83774 A7 2.01874 0.00061 -0.00042 0.00902 0.00762 2.02635 A8 1.97055 -0.00002 0.01658 0.01887 0.03376 2.00431 A9 1.84907 -0.00006 0.00283 0.01124 0.01352 1.86259 A10 2.12639 -0.00086 -0.00072 -0.00289 -0.00407 2.12232 A11 0.89787 -0.00058 -0.02081 -0.04037 -0.06013 0.83774 A12 2.13805 0.00026 0.00114 -0.00613 -0.00354 2.13451 A13 1.84907 -0.00006 0.00283 0.01124 0.01352 1.86259 A14 2.01874 0.00061 -0.00042 0.00902 0.00762 2.02635 A15 1.97055 -0.00002 0.01658 0.01887 0.03376 2.00431 A16 2.19695 -0.00079 0.00051 -0.00648 -0.00545 2.19150 A17 2.08092 0.00040 -0.00014 0.00333 0.00289 2.08381 A18 2.00522 0.00039 -0.00034 0.00329 0.00265 2.00787 A19 1.95964 -0.00024 0.00102 -0.00216 -0.00130 1.95834 A20 1.90521 -0.00001 0.00010 -0.00166 -0.00101 1.90420 A21 1.92150 0.00012 -0.00062 0.00091 -0.00017 1.92133 A22 1.88895 -0.00025 -0.00047 0.00243 0.00161 1.89056 A23 1.90801 0.00058 0.00023 0.00291 0.00358 1.91160 A24 1.87849 -0.00021 -0.00031 -0.00246 -0.00279 1.87570 A25 1.95964 -0.00024 0.00102 -0.00216 -0.00130 1.95834 A26 1.92150 0.00012 -0.00062 0.00091 -0.00017 1.92133 A27 1.90521 -0.00001 0.00010 -0.00166 -0.00101 1.90420 A28 1.90801 0.00058 0.00023 0.00291 0.00358 1.91160 A29 1.88895 -0.00025 -0.00047 0.00243 0.00161 1.89056 A30 1.87849 -0.00021 -0.00031 -0.00246 -0.00279 1.87570 A31 1.17098 0.00002 -0.01599 -0.01851 -0.03431 1.13667 A32 1.17098 0.00002 -0.01599 -0.01851 -0.03431 1.13667 D1 0.01386 -0.00054 -0.00168 -0.01715 -0.01815 -0.00429 D2 -3.12870 -0.00024 -0.00189 -0.01603 -0.01726 3.13723 D3 -1.63935 0.00001 -0.01125 -0.02503 -0.03543 -1.67478 D4 3.13985 -0.00018 0.00079 -0.00491 -0.00365 3.13620 D5 -0.00271 0.00012 0.00058 -0.00378 -0.00276 -0.00547 D6 1.48664 0.00037 -0.00878 -0.01278 -0.02093 1.46571 D7 2.08228 0.00084 0.02012 0.03642 0.05695 2.13923 D8 -0.04783 0.00017 0.01956 0.03353 0.05338 0.00555 D9 -2.10624 0.00036 0.02025 0.03698 0.05747 -2.04877 D10 -1.04430 0.00049 0.01775 0.02463 0.04300 -1.00130 D11 3.10877 -0.00017 0.01719 0.02174 0.03943 -3.13498 D12 1.05036 0.00001 0.01787 0.02519 0.04352 1.09388 D13 -1.00302 0.00053 0.00926 0.02250 0.03314 -0.96987 D14 2.13948 0.00026 0.00946 0.02145 0.03231 2.17179 D15 0.00552 -0.00014 -0.00681 -0.01695 -0.02297 -0.01746 D16 1.96882 0.00087 0.01695 0.04688 0.06344 2.03226 D17 -0.02352 0.00058 0.02728 0.07192 0.10003 0.07650 D18 -2.25000 -0.00014 0.01562 0.03895 0.05436 -2.19564 D19 -3.12870 -0.00024 -0.00189 -0.01603 -0.01726 3.13723 D20 -0.00271 0.00012 0.00058 -0.00378 -0.00276 -0.00547 D21 -1.63935 0.00001 -0.01125 -0.02503 -0.03543 -1.67478 D22 1.48664 0.00037 -0.00878 -0.01278 -0.02093 1.46571 D23 0.01386 -0.00054 -0.00168 -0.01715 -0.01815 -0.00429 D24 3.13985 -0.00018 0.00079 -0.00491 -0.00365 3.13620 D25 1.96882 0.00087 0.01695 0.04688 0.06344 2.03226 D26 -2.25000 -0.00014 0.01562 0.03895 0.05436 -2.19564 D27 -0.02352 0.00058 0.02728 0.07192 0.10003 0.07650 D28 -1.00302 0.00053 0.00926 0.02250 0.03314 -0.96987 D29 2.13948 0.00026 0.00946 0.02145 0.03231 2.17179 D30 0.00552 -0.00014 -0.00681 -0.01695 -0.02297 -0.01746 D31 2.08228 0.00084 0.02012 0.03642 0.05695 2.13923 D32 -2.10624 0.00036 0.02025 0.03698 0.05747 -2.04877 D33 -0.04783 0.00017 0.01956 0.03353 0.05338 0.00555 D34 -1.04430 0.00049 0.01775 0.02463 0.04300 -1.00130 D35 1.05036 0.00001 0.01787 0.02519 0.04352 1.09388 D36 3.10877 -0.00017 0.01719 0.02174 0.03943 -3.13498 D37 -1.16506 -0.00062 0.01019 0.02580 0.03688 -1.12819 D38 0.97270 -0.00022 0.01025 0.02756 0.03832 1.01102 D39 3.01404 -0.00030 0.00975 0.02759 0.03786 3.05190 D40 3.01404 -0.00030 0.00975 0.02759 0.03786 3.05190 D41 -1.13138 0.00011 0.00981 0.02935 0.03930 -1.09207 D42 0.90996 0.00003 0.00930 0.02938 0.03885 0.94881 D43 0.97270 -0.00022 0.01025 0.02756 0.03832 1.01102 D44 3.11047 0.00018 0.01031 0.02932 0.03976 -3.13296 D45 -1.13138 0.00011 0.00981 0.02935 0.03930 -1.09207 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.179307 0.001800 NO RMS Displacement 0.044518 0.001200 NO Predicted change in Energy=-1.179605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334695 -0.913330 0.119828 2 6 0 -2.571410 -1.972379 0.287021 3 6 0 -1.145169 2.138440 -0.052970 4 6 0 -1.864009 1.662010 0.941225 5 6 0 -3.362544 1.490686 0.936920 6 6 0 -3.785560 0.024298 1.211868 7 1 0 -0.078672 2.236784 0.020610 8 1 0 -2.192261 -2.260768 1.250625 9 1 0 -2.291567 -2.599966 -0.537796 10 1 0 -3.684847 -0.664506 -0.868310 11 1 0 -1.372779 1.357728 1.850644 12 1 0 -3.795011 2.121684 1.709399 13 1 0 -3.771799 1.813872 -0.014634 14 1 0 -3.383599 -0.296021 2.167493 15 1 0 -4.869653 -0.010545 1.285606 16 1 0 -1.585936 2.451050 -0.982192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316108 0.000000 3 C 3.759945 4.364469 0.000000 4 C 3.077335 3.759945 1.316108 0.000000 5 C 2.539234 3.611244 2.513209 1.508303 0.000000 6 C 1.508303 2.513209 3.611244 2.539234 1.550753 7 H 4.531528 4.899161 1.073546 2.089336 3.490000 8 H 2.097485 1.074921 4.706250 3.948628 3.942255 9 H 2.089336 1.073546 4.899161 4.531528 4.478305 10 H 1.077469 2.070040 3.869270 3.464469 2.829768 11 H 3.464469 3.869270 2.070040 1.077469 2.193567 12 H 3.456868 4.503522 3.182434 2.128417 1.087157 13 H 2.765280 3.983419 2.646885 2.139250 1.085078 14 H 2.139250 2.646885 3.983419 2.765280 2.169579 15 H 2.128417 3.182434 4.503522 3.456868 2.155610 16 H 3.948628 4.706250 1.074921 2.097485 2.785970 6 7 8 9 10 6 C 0.000000 7 H 4.478305 0.000000 8 H 2.785970 5.119391 0.000000 9 H 3.490000 5.348165 1.823010 0.000000 10 H 2.193567 4.712978 3.043970 2.407587 0.000000 11 H 2.829768 2.407587 3.758336 4.712978 4.102171 12 H 2.155610 4.083678 4.688834 5.440974 3.797311 13 H 2.169579 3.717430 4.549561 4.684736 2.622723 14 H 1.085078 4.684736 2.473897 3.717430 3.072886 15 H 1.087157 5.440974 3.497593 4.083678 2.543774 16 H 3.942255 1.823010 5.249222 5.119391 3.758336 11 12 13 14 15 11 H 0.000000 12 H 2.543774 0.000000 13 H 3.072886 1.751450 0.000000 14 H 2.622723 2.494876 3.060069 0.000000 15 H 3.797311 2.425047 2.494876 1.751450 0.000000 16 H 3.043970 3.497593 2.473897 4.549561 4.688834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257479 -1.516971 -0.100971 2 6 0 0.487408 -2.127106 -0.998199 3 6 0 -0.487408 2.127106 -0.998199 4 6 0 0.257479 1.516971 -0.100971 5 6 0 -0.257479 0.731378 1.079129 6 6 0 0.257479 -0.731378 1.079129 7 1 0 -0.051979 2.673577 -1.813228 8 1 0 1.561538 -2.109545 -0.960898 9 1 0 0.051979 -2.673577 -1.813228 10 1 0 -1.330661 -1.560863 -0.186375 11 1 0 1.330661 1.560863 -0.186375 12 1 0 0.073734 1.210280 1.997203 13 1 0 -1.342545 0.733879 1.083545 14 1 0 1.342545 -0.733879 1.083545 15 1 0 -0.073734 -1.210280 1.997203 16 1 0 -1.561538 2.109545 -0.960898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6828753 2.1972938 1.7844536 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.6202137870 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691611495 A.U. after 11 cycles Convg = 0.2382D-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 0.000294799 0.000308538 -0.001131104 2 6 -0.000390977 0.000028306 0.000306322 3 6 -0.000390846 0.000279027 0.000129924 4 6 0.000803049 -0.000740098 0.000518523 5 6 0.000138083 0.000809360 -0.001036820 6 6 0.000405559 -0.001023064 0.000733476 7 1 -0.000083659 -0.000148939 -0.000073352 8 1 -0.000449163 0.000681832 0.000054225 9 1 0.000105241 0.000140455 0.000061310 10 1 0.000051581 -0.000068425 0.000258516 11 1 -0.000141315 0.000103699 -0.000208446 12 1 -0.000107813 -0.000077181 -0.000210115 13 1 0.000119030 -0.000007713 -0.000009834 14 1 0.000054995 -0.000060695 -0.000087269 15 1 0.000162071 0.000055852 0.000179840 16 1 -0.000570634 -0.000280952 0.000514806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131104 RMS 0.000423895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000577255 RMS 0.000213712 Search for a local minimum. Step number 26 out of a maximum of 100 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 25 26 DE= -1.46D-04 DEPred=-1.18D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 4.50D-01 DXNew= 5.0454D+00 1.3489D+00 Trust test= 1.24D+00 RLast= 4.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00023 0.00257 0.00886 0.01141 0.01766 Eigenvalues --- 0.01883 0.02054 0.02883 0.02886 0.03775 Eigenvalues --- 0.04387 0.05020 0.05238 0.05587 0.07160 Eigenvalues --- 0.09066 0.09849 0.10008 0.12115 0.13136 Eigenvalues --- 0.13596 0.14318 0.14540 0.16000 0.16080 Eigenvalues --- 0.17224 0.20307 0.26673 0.27224 0.30376 Eigenvalues --- 0.34401 0.35805 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.37666 0.38334 Eigenvalues --- 0.51588 0.68362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.67457250D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45841 -0.49008 -0.23012 0.26179 Iteration 1 RMS(Cart)= 0.00976499 RMS(Int)= 0.00101327 Iteration 2 RMS(Cart)= 0.00007777 RMS(Int)= 0.00101090 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00101090 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48708 -0.00058 0.00031 -0.00050 -0.00142 2.48567 R2 2.85028 -0.00036 -0.00024 -0.00056 -0.00076 2.84952 R3 2.03612 -0.00027 -0.00035 -0.00045 -0.00080 2.03533 R4 2.03131 -0.00008 -0.00033 0.00040 -0.00067 2.03063 R5 2.02871 -0.00010 0.00008 -0.00029 -0.00021 2.02850 R6 8.89352 -0.00032 -0.05948 0.05643 -0.00233 8.89119 R7 2.48708 -0.00058 0.00031 -0.00050 -0.00142 2.48567 R8 2.02871 -0.00010 0.00008 -0.00029 -0.00021 2.02850 R9 8.89352 -0.00032 -0.05948 0.05643 -0.00233 8.89119 R10 2.03131 -0.00008 -0.00033 0.00040 -0.00067 2.03063 R11 2.85028 -0.00036 -0.00024 -0.00056 -0.00076 2.84952 R12 2.03612 -0.00027 -0.00035 -0.00045 -0.00080 2.03533 R13 2.93050 0.00056 -0.00042 0.00280 0.00108 2.93158 R14 2.05443 -0.00015 -0.00009 -0.00027 -0.00036 2.05407 R15 2.05050 -0.00004 -0.00010 0.00008 -0.00002 2.05048 R16 2.05050 -0.00004 -0.00010 0.00008 -0.00002 2.05048 R17 2.05443 -0.00015 -0.00009 -0.00027 -0.00036 2.05407 A1 2.19150 -0.00043 -0.00539 -0.00393 -0.01058 2.18093 A2 2.08381 0.00023 0.00267 0.00194 0.00528 2.08909 A3 2.00787 0.00020 0.00263 0.00198 0.00529 2.01317 A4 2.13451 0.00012 -0.00192 -0.00424 -0.00890 2.12561 A5 2.12232 -0.00016 -0.00279 0.00426 0.00224 2.12456 A6 0.83774 -0.00024 0.00148 -0.00959 -0.01015 0.82759 A7 2.02635 0.00004 0.00471 -0.00002 0.00666 2.03301 A8 2.00431 -0.00004 -0.00486 0.00207 -0.00076 2.00355 A9 1.86259 0.00005 -0.00269 0.00503 0.00336 1.86595 A10 2.12232 -0.00016 -0.00279 0.00426 0.00224 2.12456 A11 0.83774 -0.00024 0.00148 -0.00959 -0.01015 0.82759 A12 2.13451 0.00012 -0.00192 -0.00424 -0.00890 2.12561 A13 1.86259 0.00005 -0.00269 0.00503 0.00336 1.86595 A14 2.02635 0.00004 0.00471 -0.00002 0.00666 2.03301 A15 2.00431 -0.00004 -0.00486 0.00207 -0.00076 2.00355 A16 2.19150 -0.00043 -0.00539 -0.00393 -0.01058 2.18093 A17 2.08381 0.00023 0.00267 0.00194 0.00528 2.08909 A18 2.00787 0.00020 0.00263 0.00198 0.00529 2.01317 A19 1.95834 -0.00012 -0.00453 -0.00027 -0.00557 1.95277 A20 1.90420 0.00000 0.00234 0.00063 0.00273 1.90693 A21 1.92133 0.00009 0.00026 -0.00102 0.00000 1.92132 A22 1.89056 -0.00013 0.00186 -0.00027 0.00234 1.89291 A23 1.91160 0.00020 0.00135 0.00034 0.00136 1.91295 A24 1.87570 -0.00004 -0.00118 0.00066 -0.00061 1.87509 A25 1.95834 -0.00012 -0.00453 -0.00027 -0.00557 1.95277 A26 1.92133 0.00009 0.00026 -0.00102 0.00000 1.92132 A27 1.90420 0.00000 0.00234 0.00063 0.00273 1.90693 A28 1.91160 0.00020 0.00135 0.00034 0.00136 1.91295 A29 1.89056 -0.00013 0.00186 -0.00027 0.00234 1.89291 A30 1.87570 -0.00004 -0.00118 0.00066 -0.00061 1.87509 A31 1.13667 0.00003 0.00306 -0.00241 0.00000 1.13668 A32 1.13667 0.00003 0.00306 -0.00241 0.00000 1.13668 D1 -0.00429 -0.00018 -0.00416 0.00577 0.00102 -0.00327 D2 3.13723 0.00004 -0.00267 0.00768 0.00430 3.14153 D3 -1.67478 0.00010 -0.00366 0.00442 0.00001 -1.67477 D4 3.13620 -0.00008 -0.00205 0.00208 -0.00049 3.13571 D5 -0.00547 0.00014 -0.00056 0.00398 0.00279 -0.00268 D6 1.46571 0.00020 -0.00155 0.00073 -0.00150 1.46421 D7 2.13923 0.00033 -0.00130 0.01408 0.01196 2.15120 D8 0.00555 0.00009 -0.00015 0.01457 0.01406 0.01960 D9 -2.04877 0.00009 -0.00033 0.01399 0.01318 -2.03559 D10 -1.00130 0.00023 -0.00333 0.01764 0.01341 -0.98788 D11 -3.13498 -0.00001 -0.00218 0.01813 0.01551 -3.11948 D12 1.09388 -0.00001 -0.00236 0.01755 0.01463 1.10851 D13 -0.96987 0.00021 0.00027 0.00620 0.00468 -0.96519 D14 2.17179 0.00001 -0.00113 0.00439 0.00157 2.17336 D15 -0.01746 -0.00007 -0.00253 -0.00478 -0.00874 -0.02619 D16 2.03226 0.00046 0.01242 0.01281 0.02557 2.05782 D17 0.07650 0.00030 0.01904 0.02146 0.03843 0.11493 D18 -2.19564 0.00023 0.01088 0.01553 0.02709 -2.16854 D19 3.13723 0.00004 -0.00267 0.00768 0.00430 3.14153 D20 -0.00547 0.00014 -0.00056 0.00398 0.00279 -0.00268 D21 -1.67478 0.00010 -0.00366 0.00442 0.00001 -1.67477 D22 1.46571 0.00020 -0.00155 0.00073 -0.00150 1.46421 D23 -0.00429 -0.00018 -0.00416 0.00577 0.00102 -0.00327 D24 3.13620 -0.00008 -0.00205 0.00208 -0.00049 3.13571 D25 2.03226 0.00046 0.01242 0.01281 0.02557 2.05782 D26 -2.19564 0.00023 0.01088 0.01553 0.02709 -2.16854 D27 0.07650 0.00030 0.01904 0.02146 0.03843 0.11493 D28 -0.96987 0.00021 0.00027 0.00620 0.00468 -0.96519 D29 2.17179 0.00001 -0.00113 0.00439 0.00157 2.17336 D30 -0.01746 -0.00007 -0.00253 -0.00478 -0.00874 -0.02619 D31 2.13923 0.00033 -0.00130 0.01408 0.01196 2.15120 D32 -2.04877 0.00009 -0.00033 0.01399 0.01318 -2.03559 D33 0.00555 0.00009 -0.00015 0.01457 0.01406 0.01960 D34 -1.00130 0.00023 -0.00333 0.01764 0.01341 -0.98788 D35 1.09388 -0.00001 -0.00236 0.01755 0.01463 1.10851 D36 -3.13498 -0.00001 -0.00218 0.01813 0.01551 -3.11948 D37 -1.12819 -0.00037 0.00723 -0.01473 -0.00812 -1.13630 D38 1.01102 -0.00020 0.00553 -0.01598 -0.01095 1.00007 D39 3.05190 -0.00021 0.00592 -0.01516 -0.00960 3.04230 D40 3.05190 -0.00021 0.00592 -0.01516 -0.00960 3.04230 D41 -1.09207 -0.00004 0.00422 -0.01642 -0.01243 -1.10450 D42 0.94881 -0.00005 0.00460 -0.01559 -0.01108 0.93773 D43 1.01102 -0.00020 0.00553 -0.01598 -0.01095 1.00007 D44 -3.13296 -0.00002 0.00384 -0.01724 -0.01378 3.13645 D45 -1.09207 -0.00004 0.00422 -0.01642 -0.01243 -1.10450 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.038018 0.001800 NO RMS Displacement 0.009782 0.001200 NO Predicted change in Energy=-4.635639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332307 -0.908600 0.114314 2 6 0 -2.575598 -1.970106 0.289702 3 6 0 -1.149955 2.139695 -0.050644 4 6 0 -1.861478 1.655346 0.943995 5 6 0 -3.360220 1.489728 0.933784 6 6 0 -3.781812 0.022869 1.211616 7 1 0 -0.082632 2.234937 0.012716 8 1 0 -2.212379 -2.252150 1.260894 9 1 0 -2.286009 -2.598746 -0.530793 10 1 0 -3.673251 -0.653955 -0.875103 11 1 0 -1.369041 1.341150 1.848881 12 1 0 -3.796284 2.124292 1.701034 13 1 0 -3.763977 1.809935 -0.021106 14 1 0 -3.373710 -0.299046 2.164082 15 1 0 -4.865148 -0.014423 1.292167 16 1 0 -1.605706 2.458112 -0.970204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315358 0.000000 3 C 3.752596 4.363343 0.000000 4 C 3.070103 3.752596 1.315358 0.000000 5 C 2.534618 3.605680 2.505359 1.507899 0.000000 6 C 1.507899 2.505359 3.605680 2.534618 1.551325 7 H 4.522448 4.896324 1.073435 2.089856 3.485152 8 H 2.091413 1.074565 4.705016 3.935998 3.927618 9 H 2.089856 1.073435 4.896324 4.522448 4.473762 10 H 1.077048 2.072165 3.853730 3.453189 2.822311 11 H 3.453189 3.853730 2.072165 1.077048 2.196422 12 H 3.454184 4.499559 3.173590 2.129904 1.086967 13 H 2.755922 3.974614 2.634905 2.138883 1.085066 14 H 2.138883 2.634905 3.974614 2.755922 2.171066 15 H 2.129904 3.173590 4.499559 3.454184 2.157712 16 H 3.935998 4.705016 1.074565 2.091413 2.764282 6 7 8 9 10 6 C 0.000000 7 H 4.473762 0.000000 8 H 2.764282 5.121300 0.000000 9 H 3.485152 5.339922 1.826388 0.000000 10 H 2.196422 4.693236 3.041522 2.413546 0.000000 11 H 2.822311 2.413546 3.737479 4.693236 4.087776 12 H 2.157712 4.080916 4.675010 5.437746 3.790815 13 H 2.171066 3.705951 4.533377 4.677675 2.609271 14 H 1.085066 4.677675 2.445210 3.705951 3.074464 15 H 1.086967 5.437746 3.470674 4.080916 2.554737 16 H 3.927618 1.826388 5.247134 5.121300 3.737479 11 12 13 14 15 11 H 0.000000 12 H 2.554737 0.000000 13 H 3.074464 1.750895 0.000000 14 H 2.609271 2.503108 3.061888 0.000000 15 H 3.790815 2.425643 2.503108 1.750895 0.000000 16 H 3.041522 3.470674 2.445210 4.533377 4.675010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260302 -1.512820 -0.103683 2 6 0 0.491074 -2.125685 -0.992501 3 6 0 -0.491074 2.125685 -0.992501 4 6 0 0.260302 1.512820 -0.103683 5 6 0 -0.260302 0.730681 1.075719 6 6 0 0.260302 -0.730681 1.075719 7 1 0 -0.064313 2.669186 -1.813930 8 1 0 1.564004 -2.106417 -0.936485 9 1 0 0.064313 -2.669186 -1.813930 10 1 0 -1.332809 -1.549548 -0.195392 11 1 0 1.332809 1.549548 -0.195392 12 1 0 0.063115 1.211178 1.995512 13 1 0 -1.345365 0.730604 1.073089 14 1 0 1.345365 -0.730604 1.073089 15 1 0 -0.063115 -1.211178 1.995512 16 1 0 -1.564004 2.106417 -0.936485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7120551 2.2013413 1.7915381 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.8630115052 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691657916 A.U. after 10 cycles Convg = 0.5014D-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 0.000081235 0.000124502 -0.000026367 2 6 -0.000012490 -0.000166820 -0.000222160 3 6 0.000254051 0.000071863 0.000087373 4 6 -0.000017101 -0.000149712 -0.000009419 5 6 -0.000125305 -0.000040761 0.000641409 6 6 -0.000512102 0.000291324 -0.000285746 7 1 -0.000118837 0.000145610 -0.000327827 8 1 0.000129884 -0.000221581 -0.000148828 9 1 0.000128178 -0.000149282 0.000322614 10 1 -0.000046334 -0.000001598 0.000195088 11 1 -0.000164546 0.000084495 -0.000077421 12 1 -0.000068831 -0.000084168 0.000045871 13 1 0.000130093 -0.000142922 0.000061162 14 1 0.000077494 0.000061320 -0.000176993 15 1 -0.000014860 0.000117066 0.000000827 16 1 0.000279470 0.000060665 -0.000079585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641409 RMS 0.000188751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000388762 RMS 0.000123788 Search for a local minimum. Step number 27 out of a maximum of 100 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 25 26 27 DE= -4.64D-05 DEPred=-4.64D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D+00 3.0497D-01 Trust test= 1.00D+00 RLast= 1.02D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00257 0.00919 0.01140 0.01535 Eigenvalues --- 0.01891 0.02061 0.02855 0.02907 0.03800 Eigenvalues --- 0.04370 0.05005 0.05322 0.05556 0.07393 Eigenvalues --- 0.09018 0.09780 0.09934 0.12088 0.13150 Eigenvalues --- 0.13575 0.14262 0.15561 0.16000 0.16330 Eigenvalues --- 0.17292 0.20331 0.26733 0.27215 0.30878 Eigenvalues --- 0.34409 0.35780 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37316 0.37640 0.38352 Eigenvalues --- 0.51620 0.68187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.52107285D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83863 0.24127 0.05193 -0.14441 0.01258 Iteration 1 RMS(Cart)= 0.01754168 RMS(Int)= 0.00059099 Iteration 2 RMS(Cart)= 0.00018943 RMS(Int)= 0.00057595 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00057595 ClnCor: largest displacement from symmetrization is 6.07D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48567 0.00039 0.00055 0.00029 0.00156 2.48723 R2 2.84952 0.00017 0.00026 0.00029 0.00047 2.84999 R3 2.03533 -0.00016 0.00016 -0.00050 -0.00034 2.03499 R4 2.03063 -0.00009 0.00034 -0.00031 0.00051 2.03115 R5 2.02850 -0.00012 0.00003 -0.00034 -0.00031 2.02819 R6 8.89119 0.00013 0.10193 0.00367 0.10521 8.99640 R7 2.48567 0.00039 0.00055 0.00029 0.00156 2.48723 R8 2.02850 -0.00012 0.00003 -0.00034 -0.00031 2.02819 R9 8.89119 0.00013 0.10193 0.00367 0.10521 8.99640 R10 2.03063 -0.00009 0.00034 -0.00031 0.00051 2.03115 R11 2.84952 0.00017 0.00026 0.00029 0.00047 2.84999 R12 2.03533 -0.00016 0.00016 -0.00050 -0.00034 2.03499 R13 2.93158 -0.00033 -0.00111 -0.00038 -0.00078 2.93080 R14 2.05407 0.00001 0.00027 -0.00009 0.00018 2.05425 R15 2.05048 -0.00014 0.00006 -0.00023 -0.00017 2.05031 R16 2.05048 -0.00014 0.00006 -0.00023 -0.00017 2.05031 R17 2.05407 0.00001 0.00027 -0.00009 0.00018 2.05425 A1 2.18093 0.00008 0.00178 -0.00069 0.00169 2.18262 A2 2.08909 0.00006 -0.00078 0.00071 -0.00040 2.08869 A3 2.01317 -0.00013 -0.00095 -0.00001 -0.00129 2.01188 A4 2.12561 0.00003 0.00198 -0.00040 0.00297 2.12858 A5 2.12456 0.00025 -0.00116 0.00156 -0.00010 2.12446 A6 0.82759 0.00004 -0.01944 -0.00276 -0.02116 0.80643 A7 2.03301 -0.00027 -0.00083 -0.00117 -0.00287 2.03014 A8 2.00355 0.00000 0.01565 0.00120 0.01544 2.01899 A9 1.86595 0.00014 0.00300 0.00088 0.00347 1.86942 A10 2.12456 0.00025 -0.00116 0.00156 -0.00010 2.12446 A11 0.82759 0.00004 -0.01944 -0.00276 -0.02116 0.80643 A12 2.12561 0.00003 0.00198 -0.00040 0.00297 2.12858 A13 1.86595 0.00014 0.00300 0.00088 0.00347 1.86942 A14 2.03301 -0.00027 -0.00083 -0.00117 -0.00287 2.03014 A15 2.00355 0.00000 0.01565 0.00120 0.01544 2.01899 A16 2.18093 0.00008 0.00178 -0.00069 0.00169 2.18262 A17 2.08909 0.00006 -0.00078 0.00071 -0.00040 2.08869 A18 2.01317 -0.00013 -0.00095 -0.00001 -0.00129 2.01188 A19 1.95277 0.00007 0.00172 0.00037 0.00206 1.95483 A20 1.90693 0.00011 -0.00059 0.00151 0.00133 1.90826 A21 1.92132 -0.00010 -0.00048 -0.00127 -0.00213 1.91919 A22 1.89291 -0.00002 -0.00064 -0.00032 -0.00129 1.89162 A23 1.91295 -0.00012 0.00025 -0.00076 -0.00017 1.91278 A24 1.87509 0.00007 -0.00035 0.00050 0.00015 1.87525 A25 1.95277 0.00007 0.00172 0.00037 0.00206 1.95483 A26 1.92132 -0.00010 -0.00048 -0.00127 -0.00213 1.91919 A27 1.90693 0.00011 -0.00059 0.00151 0.00133 1.90826 A28 1.91295 -0.00012 0.00025 -0.00076 -0.00017 1.91278 A29 1.89291 -0.00002 -0.00064 -0.00032 -0.00129 1.89162 A30 1.87509 0.00007 -0.00035 0.00050 0.00015 1.87525 A31 1.13668 0.00000 -0.01508 -0.00136 -0.01622 1.12045 A32 1.13668 0.00000 -0.01508 -0.00136 -0.01622 1.12045 D1 -0.00327 -0.00004 -0.00302 -0.00159 -0.00407 -0.00734 D2 3.14153 -0.00004 -0.00368 -0.00005 -0.00318 3.13835 D3 -1.67477 -0.00004 -0.01148 -0.00221 -0.01302 -1.68779 D4 3.13571 -0.00003 0.00037 0.00022 0.00096 3.13667 D5 -0.00268 -0.00003 -0.00029 0.00177 0.00186 -0.00082 D6 1.46421 -0.00003 -0.00809 -0.00040 -0.00798 1.45622 D7 2.15120 -0.00015 0.01833 0.00038 0.01907 2.17027 D8 0.01960 0.00002 0.01717 0.00199 0.01939 0.03899 D9 -2.03559 -0.00007 0.01822 0.00122 0.01966 -2.01593 D10 -0.98788 -0.00016 0.01507 -0.00137 0.01423 -0.97365 D11 -3.11948 0.00002 0.01391 0.00024 0.01455 -3.10493 D12 1.10851 -0.00007 0.01496 -0.00053 0.01482 1.12333 D13 -0.96519 -0.00003 0.00923 0.00120 0.01163 -0.95357 D14 2.17336 -0.00003 0.00986 -0.00026 0.01078 2.18414 D15 -0.02619 0.00003 -0.00568 -0.00160 -0.00651 -0.03271 D16 2.05782 -0.00007 0.01386 0.00521 0.01872 2.07655 D17 0.11493 -0.00011 0.02257 0.00710 0.03043 0.14536 D18 -2.16854 0.00014 0.01180 0.00696 0.01863 -2.14992 D19 3.14153 -0.00004 -0.00368 -0.00005 -0.00318 3.13835 D20 -0.00268 -0.00003 -0.00029 0.00177 0.00186 -0.00082 D21 -1.67477 -0.00004 -0.01148 -0.00221 -0.01302 -1.68779 D22 1.46421 -0.00003 -0.00809 -0.00040 -0.00798 1.45622 D23 -0.00327 -0.00004 -0.00302 -0.00159 -0.00407 -0.00734 D24 3.13571 -0.00003 0.00037 0.00022 0.00096 3.13667 D25 2.05782 -0.00007 0.01386 0.00521 0.01872 2.07655 D26 -2.16854 0.00014 0.01180 0.00696 0.01863 -2.14992 D27 0.11493 -0.00011 0.02257 0.00710 0.03043 0.14536 D28 -0.96519 -0.00003 0.00923 0.00120 0.01163 -0.95357 D29 2.17336 -0.00003 0.00986 -0.00026 0.01078 2.18414 D30 -0.02619 0.00003 -0.00568 -0.00160 -0.00651 -0.03271 D31 2.15120 -0.00015 0.01833 0.00038 0.01907 2.17027 D32 -2.03559 -0.00007 0.01822 0.00122 0.01966 -2.01593 D33 0.01960 0.00002 0.01717 0.00199 0.01939 0.03899 D34 -0.98788 -0.00016 0.01507 -0.00137 0.01423 -0.97365 D35 1.10851 -0.00007 0.01496 -0.00053 0.01482 1.12333 D36 -3.11948 0.00002 0.01391 0.00024 0.01455 -3.10493 D37 -1.13630 0.00024 0.01200 0.00581 0.01849 -1.11782 D38 1.00007 0.00008 0.01273 0.00391 0.01705 1.01712 D39 3.04230 0.00008 0.01209 0.00391 0.01640 3.05871 D40 3.04230 0.00008 0.01209 0.00391 0.01640 3.05871 D41 -1.10450 -0.00008 0.01282 0.00201 0.01496 -1.08954 D42 0.93773 -0.00008 0.01218 0.00201 0.01431 0.95204 D43 1.00007 0.00008 0.01273 0.00391 0.01705 1.01712 D44 3.13645 -0.00008 0.01347 0.00201 0.01561 -3.13113 D45 -1.10450 -0.00008 0.01282 0.00201 0.01496 -1.08954 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.078160 0.001800 NO RMS Displacement 0.017550 0.001200 NO Predicted change in Energy=-7.834573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322206 -0.911281 0.116396 2 6 0 -2.584766 -1.985730 0.301015 3 6 0 -1.153528 2.160327 -0.054848 4 6 0 -1.857945 1.652668 0.934304 5 6 0 -3.357176 1.488900 0.935199 6 6 0 -3.781336 0.022314 1.208237 7 1 0 -0.085979 2.254735 0.002939 8 1 0 -2.241113 -2.279217 1.276229 9 1 0 -2.290404 -2.615502 -0.516697 10 1 0 -3.642630 -0.648964 -0.877668 11 1 0 -1.358607 1.320020 1.828538 12 1 0 -3.787703 2.119916 1.708612 13 1 0 -3.765957 1.814911 -0.015478 14 1 0 -3.381386 -0.300227 2.163842 15 1 0 -4.865443 -0.013304 1.279966 16 1 0 -1.613333 2.499473 -0.965250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316185 0.000000 3 C 3.763943 4.400553 0.000000 4 C 3.063800 3.763943 1.316185 0.000000 5 C 2.536243 3.615503 2.507404 1.508150 0.000000 6 C 1.508150 2.507404 3.615503 2.536243 1.550914 7 H 4.528763 4.930956 1.073272 2.090404 3.486595 8 H 2.094092 1.074836 4.760688 3.965280 3.944692 9 H 2.090404 1.073272 4.930956 4.528763 4.482423 10 H 1.076868 2.072514 3.842496 3.430139 2.817522 11 H 3.430139 3.842496 2.072514 1.076868 2.195644 12 H 3.455429 4.503856 3.170221 2.131159 1.087061 13 H 2.765218 3.992525 2.635460 2.137504 1.084976 14 H 2.137504 2.635460 3.992525 2.765218 2.170512 15 H 2.131159 3.170221 4.503856 3.455429 2.156467 16 H 3.965280 4.760688 1.074836 2.094092 2.770190 6 7 8 9 10 6 C 0.000000 7 H 4.482423 0.000000 8 H 2.770190 5.179053 0.000000 9 H 3.486595 5.371100 1.824856 0.000000 10 H 2.195644 4.675115 3.043229 2.413729 0.000000 11 H 2.817522 2.413729 3.746781 4.675115 4.051815 12 H 2.156467 4.078021 4.683082 5.442250 3.791646 13 H 2.170512 3.706215 4.555825 4.696492 2.613285 14 H 1.084976 4.696492 2.450404 3.706215 3.072563 15 H 1.087061 5.442250 3.467201 4.078021 2.560218 16 H 3.944692 1.824856 5.315469 5.179053 3.746781 11 12 13 14 15 11 H 0.000000 12 H 2.560218 0.000000 13 H 3.072563 1.750997 0.000000 14 H 2.613285 2.495880 3.061232 0.000000 15 H 3.791646 2.428145 2.495880 1.750997 0.000000 16 H 3.043229 3.467201 2.450404 4.555825 4.683082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256443 -1.510283 -0.111357 2 6 0 0.498603 -2.143038 -0.984208 3 6 0 -0.498603 2.143038 -0.984208 4 6 0 0.256443 1.510283 -0.111357 5 6 0 -0.256443 0.731827 1.074169 6 6 0 0.256443 -0.731827 1.074169 7 1 0 -0.075497 2.684489 -1.808662 8 1 0 1.571137 -2.143614 -0.913893 9 1 0 0.075497 -2.684489 -1.808662 10 1 0 -1.327665 -1.530231 -0.219665 11 1 0 1.327665 1.530231 -0.219665 12 1 0 0.076321 1.211671 1.991077 13 1 0 -1.341392 0.737191 1.079515 14 1 0 1.341392 -0.737191 1.079515 15 1 0 -0.076321 -1.211671 1.991077 16 1 0 -1.571137 2.143614 -0.913893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556585 2.1813346 1.7808827 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.6826785790 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691663494 A.U. after 10 cycles Convg = 0.6425D-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 0.000108307 -0.000625967 0.000042969 2 6 -0.000260442 0.000613946 -0.000129411 3 6 -0.000325657 -0.000383553 0.000456445 4 6 0.000342478 0.000448764 -0.000294500 5 6 -0.000039603 -0.000037175 -0.000018981 6 6 0.000019958 0.000044897 0.000029943 7 1 0.000028198 0.000079806 -0.000123932 8 1 -0.000153328 0.000143142 -0.000147852 9 1 0.000061822 -0.000115193 0.000073702 10 1 0.000059463 -0.000038024 -0.000003454 11 1 0.000044690 -0.000002918 -0.000054661 12 1 0.000121180 -0.000011651 -0.000020684 13 1 -0.000069731 -0.000097188 0.000013293 14 1 0.000016596 0.000118075 0.000016355 15 1 0.000066150 -0.000061988 -0.000083843 16 1 -0.000020081 -0.000074975 0.000244611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625967 RMS 0.000203443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000605792 RMS 0.000109499 Search for a local minimum. Step number 28 out of a maximum of 100 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 26 27 28 DE= -5.58D-06 DEPred=-7.83D-06 R= 7.12D-01 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D+00 5.5621D-01 Trust test= 7.12D-01 RLast= 1.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00246 0.00869 0.01144 0.01439 Eigenvalues --- 0.01890 0.02031 0.02785 0.03075 0.03781 Eigenvalues --- 0.04351 0.04955 0.05375 0.05484 0.07218 Eigenvalues --- 0.09031 0.09806 0.09871 0.12291 0.13206 Eigenvalues --- 0.13627 0.14025 0.15526 0.16000 0.16061 Eigenvalues --- 0.17296 0.20466 0.26646 0.27190 0.30786 Eigenvalues --- 0.34321 0.35772 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37447 0.37579 0.37848 Eigenvalues --- 0.51704 0.73276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.78044413D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77762 0.19641 0.04548 -0.08926 0.06975 Iteration 1 RMS(Cart)= 0.00975505 RMS(Int)= 0.00030650 Iteration 2 RMS(Cart)= 0.00006245 RMS(Int)= 0.00030303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030303 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48723 -0.00061 -0.00050 -0.00034 -0.00122 2.48601 R2 2.84999 0.00005 -0.00014 0.00031 0.00021 2.85020 R3 2.03499 -0.00002 0.00006 -0.00012 -0.00007 2.03492 R4 2.03115 -0.00013 -0.00029 -0.00020 -0.00074 2.03041 R5 2.02819 0.00003 0.00008 -0.00009 -0.00002 2.02818 R6 8.99640 -0.00007 -0.06666 0.00455 -0.06191 8.93449 R7 2.48723 -0.00061 -0.00050 -0.00034 -0.00122 2.48601 R8 2.02819 0.00003 0.00008 -0.00009 -0.00002 2.02818 R9 8.99640 -0.00007 -0.06666 0.00455 -0.06191 8.93449 R10 2.03115 -0.00013 -0.00029 -0.00020 -0.00074 2.03041 R11 2.84999 0.00005 -0.00014 0.00031 0.00021 2.85020 R12 2.03499 -0.00002 0.00006 -0.00012 -0.00007 2.03492 R13 2.93080 0.00005 0.00035 -0.00040 -0.00043 2.93037 R14 2.05425 -0.00007 -0.00012 -0.00009 -0.00022 2.05403 R15 2.05031 -0.00001 0.00002 -0.00010 -0.00008 2.05023 R16 2.05031 -0.00001 0.00002 -0.00010 -0.00008 2.05023 R17 2.05425 -0.00007 -0.00012 -0.00009 -0.00022 2.05403 A1 2.18262 0.00006 -0.00055 -0.00032 -0.00120 2.18141 A2 2.08869 -0.00009 0.00013 0.00025 0.00056 2.08925 A3 2.01188 0.00003 0.00040 0.00007 0.00065 2.01252 A4 2.12858 -0.00001 -0.00094 -0.00051 -0.00220 2.12638 A5 2.12446 0.00009 0.00011 0.00104 0.00142 2.12588 A6 0.80643 -0.00001 0.01304 -0.00101 0.01147 0.81790 A7 2.03014 -0.00008 0.00083 -0.00053 0.00078 2.03092 A8 2.01899 -0.00007 -0.00998 -0.00099 -0.01025 2.00874 A9 1.86942 0.00013 -0.00210 0.00225 0.00036 1.86979 A10 2.12446 0.00009 0.00011 0.00104 0.00142 2.12588 A11 0.80643 -0.00001 0.01304 -0.00101 0.01147 0.81790 A12 2.12858 -0.00001 -0.00094 -0.00051 -0.00220 2.12638 A13 1.86942 0.00013 -0.00210 0.00225 0.00036 1.86979 A14 2.03014 -0.00008 0.00083 -0.00053 0.00078 2.03092 A15 2.01899 -0.00007 -0.00998 -0.00099 -0.01025 2.00874 A16 2.18262 0.00006 -0.00055 -0.00032 -0.00120 2.18141 A17 2.08869 -0.00009 0.00013 0.00025 0.00056 2.08925 A18 2.01188 0.00003 0.00040 0.00007 0.00065 2.01252 A19 1.95483 0.00010 -0.00092 0.00090 -0.00004 1.95478 A20 1.90826 -0.00009 -0.00028 -0.00035 -0.00082 1.90744 A21 1.91919 0.00003 0.00072 -0.00012 0.00081 1.92000 A22 1.89162 0.00001 0.00049 -0.00003 0.00064 1.89226 A23 1.91278 -0.00010 -0.00003 -0.00061 -0.00080 1.91198 A24 1.87525 0.00004 0.00005 0.00018 0.00023 1.87547 A25 1.95483 0.00010 -0.00092 0.00090 -0.00004 1.95478 A26 1.91919 0.00003 0.00072 -0.00012 0.00081 1.92000 A27 1.90826 -0.00009 -0.00028 -0.00035 -0.00082 1.90744 A28 1.91278 -0.00010 -0.00003 -0.00061 -0.00080 1.91198 A29 1.89162 0.00001 0.00049 -0.00003 0.00064 1.89226 A30 1.87525 0.00004 0.00005 0.00018 0.00023 1.87547 A31 1.12045 0.00007 0.00986 0.00095 0.01069 1.13114 A32 1.12045 0.00007 0.00986 0.00095 0.01069 1.13114 D1 -0.00734 0.00007 0.00136 -0.00066 0.00044 -0.00690 D2 3.13835 0.00006 0.00123 -0.00083 0.00013 3.13848 D3 -1.68779 0.00017 0.00704 0.00088 0.00759 -1.68020 D4 3.13667 0.00001 -0.00059 -0.00008 -0.00085 3.13582 D5 -0.00082 0.00001 -0.00072 -0.00025 -0.00116 -0.00199 D6 1.45622 0.00011 0.00509 0.00146 0.00629 1.46252 D7 2.17027 -0.00001 -0.01235 0.00030 -0.01225 2.15802 D8 0.03899 0.00003 -0.01219 0.00055 -0.01176 0.02723 D9 -2.01593 0.00001 -0.01251 0.00060 -0.01203 -2.02796 D10 -0.97365 0.00005 -0.01047 -0.00026 -0.01101 -0.98466 D11 -3.10493 0.00008 -0.01031 -0.00001 -0.01052 -3.11545 D12 1.12333 0.00006 -0.01063 0.00004 -0.01078 1.11255 D13 -0.95357 0.00004 -0.00627 0.00136 -0.00552 -0.95909 D14 2.18414 0.00005 -0.00615 0.00152 -0.00523 2.17891 D15 -0.03271 0.00000 0.00418 -0.00031 0.00346 -0.02925 D16 2.07655 0.00006 -0.01076 0.00147 -0.00913 2.06742 D17 0.14536 0.00001 -0.01736 0.00149 -0.01631 0.12905 D18 -2.14992 0.00006 -0.01033 0.00101 -0.00924 -2.15915 D19 3.13835 0.00006 0.00123 -0.00083 0.00013 3.13848 D20 -0.00082 0.00001 -0.00072 -0.00025 -0.00116 -0.00199 D21 -1.68779 0.00017 0.00704 0.00088 0.00759 -1.68020 D22 1.45622 0.00011 0.00509 0.00146 0.00629 1.46252 D23 -0.00734 0.00007 0.00136 -0.00066 0.00044 -0.00690 D24 3.13667 0.00001 -0.00059 -0.00008 -0.00085 3.13582 D25 2.07655 0.00006 -0.01076 0.00147 -0.00913 2.06742 D26 -2.14992 0.00006 -0.01033 0.00101 -0.00924 -2.15915 D27 0.14536 0.00001 -0.01736 0.00149 -0.01631 0.12905 D28 -0.95357 0.00004 -0.00627 0.00136 -0.00552 -0.95909 D29 2.18414 0.00005 -0.00615 0.00152 -0.00523 2.17891 D30 -0.03271 0.00000 0.00418 -0.00031 0.00346 -0.02925 D31 2.17027 -0.00001 -0.01235 0.00030 -0.01225 2.15802 D32 -2.01593 0.00001 -0.01251 0.00060 -0.01203 -2.02796 D33 0.03899 0.00003 -0.01219 0.00055 -0.01176 0.02723 D34 -0.97365 0.00005 -0.01047 -0.00026 -0.01101 -0.98466 D35 1.12333 0.00006 -0.01063 0.00004 -0.01078 1.11255 D36 -3.10493 0.00008 -0.01031 -0.00001 -0.01052 -3.11545 D37 -1.11782 -0.00003 -0.00748 -0.00014 -0.00794 -1.12576 D38 1.01712 0.00002 -0.00720 -0.00011 -0.00751 1.00961 D39 3.05871 0.00001 -0.00688 -0.00024 -0.00732 3.05139 D40 3.05871 0.00001 -0.00688 -0.00024 -0.00732 3.05139 D41 -1.08954 0.00005 -0.00660 -0.00021 -0.00688 -1.09642 D42 0.95204 0.00005 -0.00628 -0.00035 -0.00669 0.94535 D43 1.01712 0.00002 -0.00720 -0.00011 -0.00751 1.00961 D44 -3.13113 0.00006 -0.00692 -0.00008 -0.00707 -3.13820 D45 -1.08954 0.00005 -0.00660 -0.00021 -0.00688 -1.09642 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.046559 0.001800 NO RMS Displacement 0.009755 0.001200 NO Predicted change in Energy=-2.300321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.327759 -0.910029 0.114201 2 6 0 -2.579732 -1.977039 0.294713 3 6 0 -1.151557 2.148883 -0.052454 4 6 0 -1.858968 1.654002 0.940170 5 6 0 -3.358190 1.489159 0.935669 6 6 0 -3.782202 0.022793 1.208816 7 1 0 -0.084324 2.245812 0.006824 8 1 0 -2.224773 -2.262261 1.267898 9 1 0 -2.287973 -2.608185 -0.522862 10 1 0 -3.660268 -0.652960 -0.877224 11 1 0 -1.363229 1.332767 1.840515 12 1 0 -3.791198 2.121170 1.706721 13 1 0 -3.764398 1.813094 -0.016772 14 1 0 -3.378858 -0.300016 2.162855 15 1 0 -4.865949 -0.012985 1.284090 16 1 0 -1.610132 2.474835 -0.967824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315538 0.000000 3 C 3.757735 4.379891 0.000000 4 C 3.068196 3.757735 1.315538 0.000000 5 C 2.536108 3.609897 2.506162 1.508263 0.000000 6 C 1.508263 2.506162 3.609897 2.536108 1.550686 7 H 4.526669 4.913493 1.073264 2.090631 3.486183 8 H 2.091919 1.074447 4.727929 3.946939 3.932959 9 H 2.090631 1.073264 4.913493 4.526669 4.478940 10 H 1.076834 2.072241 3.850221 3.445239 2.822501 11 H 3.445239 3.850221 2.072241 1.076834 2.196150 12 H 3.455295 4.500748 3.172249 2.130576 1.086947 13 H 2.761016 3.983161 2.634571 2.138156 1.084934 14 H 2.138156 2.634571 3.983161 2.761016 2.169692 15 H 2.130576 3.172249 4.500748 3.455295 2.156658 16 H 3.946939 4.727929 1.074447 2.091919 2.765962 6 7 8 9 10 6 C 0.000000 7 H 4.478940 0.000000 8 H 2.765962 5.147286 0.000000 9 H 3.486183 5.357044 1.824960 0.000000 10 H 2.196150 4.687409 3.041718 2.414885 0.000000 11 H 2.822501 2.414885 3.740905 4.687409 4.074998 12 H 2.156658 4.079963 4.675544 5.440360 3.793377 13 H 2.169692 3.705502 4.541954 4.688674 2.613933 14 H 1.084934 4.688674 2.446071 3.705502 3.073409 15 H 1.086947 5.440360 3.469195 4.079963 2.556269 16 H 3.932959 1.824960 5.274118 5.147286 3.740905 11 12 13 14 15 11 H 0.000000 12 H 2.556269 0.000000 13 H 3.073409 1.751016 0.000000 14 H 2.613933 2.498044 3.060172 0.000000 15 H 3.793377 2.426587 2.498044 1.751016 0.000000 16 H 3.041718 3.469195 2.446071 4.541954 4.675544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257900 -1.512264 -0.107566 2 6 0 0.496515 -2.132917 -0.988639 3 6 0 -0.496515 2.132917 -0.988639 4 6 0 0.257900 1.512264 -0.107566 5 6 0 -0.257900 0.731194 1.075116 6 6 0 0.257900 -0.731194 1.075116 7 1 0 -0.074009 2.677499 -1.811327 8 1 0 1.569045 -2.119476 -0.925914 9 1 0 0.074009 -2.677499 -1.811327 10 1 0 -1.329727 -1.543770 -0.206380 11 1 0 1.329727 1.543770 -0.206380 12 1 0 0.070638 1.211236 1.993308 13 1 0 -1.342831 0.733463 1.076850 14 1 0 1.342831 -0.733463 1.076850 15 1 0 -0.070638 -1.211236 1.993308 16 1 0 -1.569045 2.119476 -0.925914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7313041 2.1921197 1.7866597 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7837351172 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691665846 A.U. after 10 cycles Convg = 0.3835D-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 -0.000156477 0.000036420 0.000028465 2 6 0.000025644 0.000053213 -0.000088297 3 6 0.000048025 -0.000082172 0.000047191 4 6 -0.000098220 0.000063701 0.000113652 5 6 0.000019836 0.000030079 0.000035838 6 6 -0.000036188 -0.000023651 -0.000026714 7 1 0.000013352 0.000027066 -0.000111274 8 1 0.000031937 -0.000140463 0.000047248 9 1 0.000075062 -0.000061821 0.000061941 10 1 -0.000009452 0.000005480 0.000000574 11 1 -0.000006821 0.000000916 0.000008506 12 1 0.000005751 -0.000013521 0.000017895 13 1 0.000026284 0.000008836 -0.000012745 14 1 0.000014541 -0.000024885 -0.000010035 15 1 -0.000004276 0.000012941 -0.000018718 16 1 0.000051002 0.000107861 -0.000093527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156477 RMS 0.000057137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124885 RMS 0.000034195 Search for a local minimum. Step number 29 out of a maximum of 100 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 25 26 27 28 29 DE= -2.35D-06 DEPred=-2.30D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D+00 3.2363D-01 Trust test= 1.02D+00 RLast= 1.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00250 0.00928 0.01142 0.01541 Eigenvalues --- 0.01891 0.02171 0.02826 0.02916 0.03789 Eigenvalues --- 0.04246 0.04986 0.05267 0.05520 0.07124 Eigenvalues --- 0.09033 0.09756 0.09913 0.11151 0.12684 Eigenvalues --- 0.13175 0.13597 0.14810 0.16000 0.16047 Eigenvalues --- 0.17305 0.20387 0.27055 0.27203 0.31146 Eigenvalues --- 0.34382 0.36152 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37391 0.37650 0.38195 Eigenvalues --- 0.51659 0.69566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.05402538D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88301 0.32165 -0.14524 -0.10123 0.04182 Iteration 1 RMS(Cart)= 0.00562106 RMS(Int)= 0.00002991 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00002625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002625 ClnCor: largest displacement from symmetrization is 3.11D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48601 0.00012 0.00040 -0.00017 0.00020 2.48621 R2 2.85020 -0.00001 0.00001 0.00014 0.00015 2.85036 R3 2.03492 0.00000 -0.00010 0.00011 0.00001 2.03493 R4 2.03041 0.00006 0.00020 0.00014 0.00032 2.03074 R5 2.02818 0.00001 -0.00007 0.00008 0.00001 2.02818 R6 8.93449 0.00005 0.01915 0.01398 0.03315 8.96764 R7 2.48601 0.00012 0.00040 -0.00017 0.00020 2.48621 R8 2.02818 0.00001 -0.00007 0.00008 0.00001 2.02818 R9 8.93449 0.00005 0.01915 0.01398 0.03315 8.96764 R10 2.03041 0.00006 0.00020 0.00014 0.00032 2.03074 R11 2.85020 -0.00001 0.00001 0.00014 0.00015 2.85036 R12 2.03492 0.00000 -0.00010 0.00011 0.00001 2.03493 R13 2.93037 0.00005 0.00018 0.00014 0.00030 2.93067 R14 2.05403 0.00000 0.00002 -0.00006 -0.00004 2.05400 R15 2.05023 0.00000 -0.00003 0.00008 0.00004 2.05027 R16 2.05023 0.00000 -0.00003 0.00008 0.00004 2.05027 R17 2.05403 0.00000 0.00002 -0.00006 -0.00004 2.05400 A1 2.18141 -0.00002 0.00009 -0.00024 -0.00017 2.18125 A2 2.08925 0.00002 0.00004 -0.00003 0.00003 2.08928 A3 2.01252 0.00000 -0.00014 0.00027 0.00014 2.01266 A4 2.12638 0.00002 0.00048 0.00000 0.00043 2.12681 A5 2.12588 0.00007 0.00012 0.00053 0.00066 2.12654 A6 0.81790 0.00002 -0.00376 -0.00259 -0.00639 0.81151 A7 2.03092 -0.00009 -0.00060 -0.00053 -0.00109 2.02983 A8 2.00874 0.00002 0.00290 0.00201 0.00498 2.01373 A9 1.86979 0.00003 0.00030 0.00103 0.00135 1.87114 A10 2.12588 0.00007 0.00012 0.00053 0.00066 2.12654 A11 0.81790 0.00002 -0.00376 -0.00259 -0.00639 0.81151 A12 2.12638 0.00002 0.00048 0.00000 0.00043 2.12681 A13 1.86979 0.00003 0.00030 0.00103 0.00135 1.87114 A14 2.03092 -0.00009 -0.00060 -0.00053 -0.00109 2.02983 A15 2.00874 0.00002 0.00290 0.00201 0.00498 2.01373 A16 2.18141 -0.00002 0.00009 -0.00024 -0.00017 2.18125 A17 2.08925 0.00002 0.00004 -0.00003 0.00003 2.08928 A18 2.01252 0.00000 -0.00014 0.00027 0.00014 2.01266 A19 1.95478 0.00000 0.00015 0.00051 0.00066 1.95545 A20 1.90744 0.00000 0.00057 -0.00075 -0.00020 1.90724 A21 1.92000 -0.00001 -0.00052 0.00022 -0.00028 1.91972 A22 1.89226 0.00001 -0.00027 -0.00016 -0.00042 1.89184 A23 1.91198 0.00000 -0.00001 0.00008 0.00005 1.91203 A24 1.87547 0.00001 0.00009 0.00008 0.00016 1.87563 A25 1.95478 0.00000 0.00015 0.00051 0.00066 1.95545 A26 1.92000 -0.00001 -0.00052 0.00022 -0.00028 1.91972 A27 1.90744 0.00000 0.00057 -0.00075 -0.00020 1.90724 A28 1.91198 0.00000 -0.00001 0.00008 0.00005 1.91203 A29 1.89226 0.00001 -0.00027 -0.00016 -0.00042 1.89184 A30 1.87547 0.00001 0.00009 0.00008 0.00016 1.87563 A31 1.13114 -0.00002 -0.00314 -0.00216 -0.00531 1.12584 A32 1.13114 -0.00002 -0.00314 -0.00216 -0.00531 1.12584 D1 -0.00690 0.00002 -0.00007 0.00119 0.00109 -0.00581 D2 3.13848 0.00001 0.00031 0.00042 0.00071 3.13918 D3 -1.68020 -0.00001 -0.00207 -0.00040 -0.00250 -1.68271 D4 3.13582 0.00000 0.00042 0.00028 0.00068 3.13650 D5 -0.00199 -0.00001 0.00080 -0.00048 0.00030 -0.00169 D6 1.46252 -0.00003 -0.00158 -0.00130 -0.00291 1.45961 D7 2.15802 -0.00005 0.00367 0.00201 0.00566 2.16367 D8 0.02723 -0.00003 0.00395 0.00140 0.00534 0.03257 D9 -2.02796 -0.00003 0.00381 0.00162 0.00543 -2.02253 D10 -0.98466 -0.00003 0.00320 0.00288 0.00605 -0.97861 D11 -3.11545 -0.00001 0.00348 0.00227 0.00573 -3.10972 D12 1.11255 -0.00001 0.00334 0.00249 0.00582 1.11837 D13 -0.95909 -0.00003 0.00192 0.00095 0.00281 -0.95628 D14 2.17891 -0.00002 0.00156 0.00168 0.00318 2.18209 D15 -0.02925 0.00001 -0.00130 -0.00126 -0.00259 -0.03184 D16 2.06742 -0.00001 0.00377 0.00376 0.00755 2.07496 D17 0.12905 -0.00003 0.00624 0.00579 0.01200 0.14106 D18 -2.15915 0.00006 0.00423 0.00395 0.00819 -2.15096 D19 3.13848 0.00001 0.00031 0.00042 0.00071 3.13918 D20 -0.00199 -0.00001 0.00080 -0.00048 0.00030 -0.00169 D21 -1.68020 -0.00001 -0.00207 -0.00040 -0.00250 -1.68271 D22 1.46252 -0.00003 -0.00158 -0.00130 -0.00291 1.45961 D23 -0.00690 0.00002 -0.00007 0.00119 0.00109 -0.00581 D24 3.13582 0.00000 0.00042 0.00028 0.00068 3.13650 D25 2.06742 -0.00001 0.00377 0.00376 0.00755 2.07496 D26 -2.15915 0.00006 0.00423 0.00395 0.00819 -2.15096 D27 0.12905 -0.00003 0.00624 0.00579 0.01200 0.14106 D28 -0.95909 -0.00003 0.00192 0.00095 0.00281 -0.95628 D29 2.17891 -0.00002 0.00156 0.00168 0.00318 2.18209 D30 -0.02925 0.00001 -0.00130 -0.00126 -0.00259 -0.03184 D31 2.15802 -0.00005 0.00367 0.00201 0.00566 2.16367 D32 -2.02796 -0.00003 0.00381 0.00162 0.00543 -2.02253 D33 0.02723 -0.00003 0.00395 0.00140 0.00534 0.03257 D34 -0.98466 -0.00003 0.00320 0.00288 0.00605 -0.97861 D35 1.11255 -0.00001 0.00334 0.00249 0.00582 1.11837 D36 -3.11545 -0.00001 0.00348 0.00227 0.00573 -3.10972 D37 -1.12576 0.00002 0.00269 0.00132 0.00397 -1.12179 D38 1.00961 -0.00001 0.00211 0.00200 0.00410 1.01371 D39 3.05139 0.00001 0.00206 0.00205 0.00408 3.05547 D40 3.05139 0.00001 0.00206 0.00205 0.00408 3.05547 D41 -1.09642 -0.00001 0.00148 0.00273 0.00421 -1.09222 D42 0.94535 0.00000 0.00143 0.00277 0.00419 0.94955 D43 1.00961 -0.00001 0.00211 0.00200 0.00410 1.01371 D44 -3.13820 -0.00003 0.00154 0.00268 0.00422 -3.13398 D45 -1.09642 -0.00001 0.00148 0.00273 0.00421 -1.09222 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.025879 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy=-1.089096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325290 -0.911178 0.114550 2 6 0 -2.582930 -1.981754 0.298104 3 6 0 -1.152776 2.155333 -0.053381 4 6 0 -1.857719 1.653689 0.937745 5 6 0 -3.357033 1.488912 0.935691 6 6 0 -3.781665 0.022375 1.207849 7 1 0 -0.085319 2.251593 0.002945 8 1 0 -2.235251 -2.270537 1.273055 9 1 0 -2.288483 -2.613374 -0.518143 10 1 0 -3.650794 -0.651351 -0.878484 11 1 0 -1.359680 1.326038 1.834508 12 1 0 -3.788430 2.119935 1.708427 13 1 0 -3.764660 1.814336 -0.015661 14 1 0 -3.380466 -0.300523 2.162787 15 1 0 -4.865577 -0.012984 1.280632 16 1 0 -1.613437 2.488530 -0.965289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315645 0.000000 3 C 3.761850 4.391397 0.000000 4 C 3.067565 3.761850 1.315645 0.000000 5 C 2.536870 3.612654 2.506218 1.508343 0.000000 6 C 1.508343 2.506218 3.612654 2.536870 1.550843 7 H 4.529127 4.924064 1.073267 2.091110 3.486519 8 H 2.092409 1.074619 4.745473 3.956578 3.937723 9 H 2.091110 1.073267 4.924064 4.529127 4.481538 10 H 1.076838 2.072357 3.846864 3.439043 2.821038 11 H 3.439043 3.846864 2.072357 1.076838 2.196319 12 H 3.455804 4.501787 3.170471 2.130488 1.086928 13 H 2.763771 3.988137 2.634320 2.138041 1.084957 14 H 2.138041 2.634320 3.988137 2.763771 2.169883 15 H 2.130488 3.170471 4.501787 3.455804 2.156474 16 H 3.956578 4.745473 1.074619 2.092409 2.766422 6 7 8 9 10 6 C 0.000000 7 H 4.481538 0.000000 8 H 2.766422 5.165757 0.000000 9 H 3.486519 5.365945 1.824489 0.000000 10 H 2.196319 4.681518 3.042144 2.415630 0.000000 11 H 2.821038 2.415630 3.743956 4.681518 4.064431 12 H 2.156474 4.079097 4.677408 5.441660 3.793557 13 H 2.169883 3.705279 4.548194 4.694274 2.614774 14 H 1.084957 4.694274 2.446240 3.705279 3.073351 15 H 1.086928 5.441660 3.466297 4.079097 2.558318 16 H 3.937723 1.824489 5.295805 5.165757 3.743956 11 12 13 14 15 11 H 0.000000 12 H 2.558318 0.000000 13 H 3.073351 1.751123 0.000000 14 H 2.614774 2.496296 3.060372 0.000000 15 H 3.793557 2.427467 2.496296 1.751123 0.000000 16 H 3.042144 3.466297 2.446240 4.548194 4.677408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257034 -1.512092 -0.109686 2 6 0 0.498699 -2.138315 -0.985834 3 6 0 -0.498699 2.138315 -0.985834 4 6 0 0.257034 1.512092 -0.109686 5 6 0 -0.257034 0.731582 1.074222 6 6 0 0.257034 -0.731582 1.074222 7 1 0 -0.078254 2.681831 -1.810285 8 1 0 1.571117 -2.131426 -0.917439 9 1 0 0.078254 -2.681831 -1.810285 10 1 0 -1.328484 -1.537865 -0.214133 11 1 0 1.328484 1.537865 -0.214133 12 1 0 0.074103 1.211469 1.991538 13 1 0 -1.341978 0.735231 1.078112 14 1 0 1.341978 -0.735231 1.078112 15 1 0 -0.074103 -1.211469 1.991538 16 1 0 -1.571117 2.131426 -0.917439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7467335 2.1854051 1.7833401 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7271019897 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691666938 A.U. after 9 cycles Convg = 0.4719D-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 0.000021888 0.000018548 0.000013639 2 6 0.000039334 0.000011214 0.000035555 3 6 -0.000018750 -0.000019306 -0.000047041 4 6 -0.000012356 -0.000022295 -0.000018957 5 6 0.000032068 -0.000012823 0.000030426 6 6 -0.000004601 0.000002026 -0.000045752 7 1 0.000009733 0.000017743 0.000010062 8 1 -0.000007619 -0.000003638 -0.000020980 9 1 -0.000013630 -0.000016212 -0.000007888 10 1 -0.000001875 -0.000001033 0.000009789 11 1 -0.000007582 0.000004750 -0.000004512 12 1 -0.000033223 0.000003989 0.000012178 13 1 0.000013188 0.000004888 0.000013649 14 1 -0.000008207 -0.000006846 -0.000016428 15 1 -0.000023516 0.000018315 0.000019481 16 1 0.000015148 0.000000679 0.000016779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047041 RMS 0.000019191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026887 RMS 0.000010382 Search for a local minimum. Step number 30 out of a maximum of 100 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 26 27 28 29 30 DE= -1.09D-06 DEPred=-1.09D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 5.96D-02 DXNew= 5.0454D+00 1.7886D-01 Trust test= 1.00D+00 RLast= 5.96D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00236 0.00957 0.01142 0.01485 Eigenvalues --- 0.01891 0.02290 0.02804 0.02859 0.03784 Eigenvalues --- 0.04342 0.04969 0.05466 0.05500 0.06927 Eigenvalues --- 0.09036 0.09884 0.09890 0.11482 0.12379 Eigenvalues --- 0.13191 0.13612 0.14817 0.16000 0.16059 Eigenvalues --- 0.17305 0.20424 0.27198 0.27251 0.31348 Eigenvalues --- 0.34353 0.36219 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37421 0.37823 0.38392 Eigenvalues --- 0.51685 0.69321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.72908621D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86937 0.18096 0.03211 -0.07999 -0.00245 Iteration 1 RMS(Cart)= 0.00069965 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000157 ClnCor: largest displacement from symmetrization is 5.62D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48621 0.00002 0.00004 -0.00001 0.00003 2.48624 R2 2.85036 -0.00001 0.00003 -0.00005 -0.00003 2.85033 R3 2.03493 -0.00001 -0.00003 0.00001 -0.00003 2.03490 R4 2.03074 -0.00002 -0.00004 -0.00001 -0.00005 2.03069 R5 2.02818 0.00001 -0.00003 0.00006 0.00003 2.02821 R6 8.96764 0.00000 0.00122 -0.00155 -0.00033 8.96731 R7 2.48621 0.00002 0.00004 -0.00001 0.00003 2.48624 R8 2.02818 0.00001 -0.00003 0.00006 0.00003 2.02821 R9 8.96764 0.00000 0.00122 -0.00155 -0.00033 8.96731 R10 2.03074 -0.00002 -0.00004 -0.00001 -0.00005 2.03069 R11 2.85036 -0.00001 0.00003 -0.00005 -0.00003 2.85033 R12 2.03493 -0.00001 -0.00003 0.00001 -0.00003 2.03490 R13 2.93067 -0.00002 -0.00012 0.00004 -0.00008 2.93059 R14 2.05400 0.00002 0.00001 0.00004 0.00005 2.05405 R15 2.05027 -0.00002 -0.00002 -0.00001 -0.00003 2.05024 R16 2.05027 -0.00002 -0.00002 -0.00001 -0.00003 2.05024 R17 2.05400 0.00002 0.00001 0.00004 0.00005 2.05405 A1 2.18125 0.00000 0.00008 -0.00008 0.00000 2.18124 A2 2.08928 0.00000 0.00000 0.00001 0.00002 2.08929 A3 2.01266 -0.00001 -0.00008 0.00007 -0.00001 2.01265 A4 2.12681 0.00001 0.00006 0.00002 0.00007 2.12689 A5 2.12654 0.00000 -0.00002 -0.00002 -0.00004 2.12650 A6 0.81151 0.00000 -0.00036 0.00005 -0.00031 0.81120 A7 2.02983 0.00000 -0.00004 0.00001 -0.00003 2.02979 A8 2.01373 0.00001 0.00010 0.00033 0.00043 2.01416 A9 1.87114 0.00000 0.00014 -0.00018 -0.00004 1.87110 A10 2.12654 0.00000 -0.00002 -0.00002 -0.00004 2.12650 A11 0.81151 0.00000 -0.00036 0.00005 -0.00031 0.81120 A12 2.12681 0.00001 0.00006 0.00002 0.00007 2.12689 A13 1.87114 0.00000 0.00014 -0.00018 -0.00004 1.87110 A14 2.02983 0.00000 -0.00004 0.00001 -0.00003 2.02979 A15 2.01373 0.00001 0.00010 0.00033 0.00043 2.01416 A16 2.18125 0.00000 0.00008 -0.00008 0.00000 2.18124 A17 2.08928 0.00000 0.00000 0.00001 0.00002 2.08929 A18 2.01266 -0.00001 -0.00008 0.00007 -0.00001 2.01265 A19 1.95545 0.00000 0.00007 0.00001 0.00007 1.95552 A20 1.90724 0.00002 0.00010 0.00015 0.00025 1.90748 A21 1.91972 -0.00002 -0.00010 -0.00007 -0.00017 1.91955 A22 1.89184 -0.00001 -0.00001 -0.00007 -0.00009 1.89176 A23 1.91203 0.00001 -0.00006 0.00004 -0.00001 1.91201 A24 1.87563 0.00000 0.00000 -0.00006 -0.00006 1.87558 A25 1.95545 0.00000 0.00007 0.00001 0.00007 1.95552 A26 1.91972 -0.00002 -0.00010 -0.00007 -0.00017 1.91955 A27 1.90724 0.00002 0.00010 0.00015 0.00025 1.90748 A28 1.91203 0.00001 -0.00006 0.00004 -0.00001 1.91201 A29 1.89184 -0.00001 -0.00001 -0.00007 -0.00009 1.89176 A30 1.87563 0.00000 0.00000 -0.00006 -0.00006 1.87558 A31 1.12584 -0.00001 -0.00011 -0.00036 -0.00046 1.12537 A32 1.12584 -0.00001 -0.00011 -0.00036 -0.00046 1.12537 D1 -0.00581 0.00000 -0.00045 0.00030 -0.00015 -0.00596 D2 3.13918 -0.00001 -0.00034 0.00002 -0.00032 3.13887 D3 -1.68271 -0.00001 -0.00036 -0.00020 -0.00056 -1.68327 D4 3.13650 0.00000 -0.00005 0.00006 0.00000 3.13651 D5 -0.00169 -0.00001 0.00006 -0.00022 -0.00016 -0.00185 D6 1.45961 -0.00001 0.00004 -0.00044 -0.00041 1.45920 D7 2.16367 -0.00001 0.00025 -0.00055 -0.00030 2.16337 D8 0.03257 0.00000 0.00034 -0.00056 -0.00022 0.03235 D9 -2.02253 0.00000 0.00034 -0.00054 -0.00020 -2.02273 D10 -0.97861 -0.00001 -0.00014 -0.00032 -0.00046 -0.97907 D11 -3.10972 -0.00001 -0.00004 -0.00033 -0.00037 -3.11009 D12 1.11837 -0.00001 -0.00005 -0.00031 -0.00035 1.11802 D13 -0.95628 0.00000 0.00032 -0.00041 -0.00008 -0.95636 D14 2.18209 0.00001 0.00021 -0.00014 0.00008 2.18217 D15 -0.03184 0.00000 -0.00005 -0.00021 -0.00025 -0.03209 D16 2.07496 0.00000 0.00016 0.00065 0.00081 2.07577 D17 0.14106 0.00000 0.00021 0.00090 0.00111 0.14217 D18 -2.15096 0.00000 0.00007 0.00077 0.00084 -2.15013 D19 3.13918 -0.00001 -0.00034 0.00002 -0.00032 3.13887 D20 -0.00169 -0.00001 0.00006 -0.00022 -0.00016 -0.00185 D21 -1.68271 -0.00001 -0.00036 -0.00020 -0.00056 -1.68327 D22 1.45961 -0.00001 0.00004 -0.00044 -0.00041 1.45920 D23 -0.00581 0.00000 -0.00045 0.00030 -0.00015 -0.00596 D24 3.13650 0.00000 -0.00005 0.00006 0.00000 3.13651 D25 2.07496 0.00000 0.00016 0.00065 0.00081 2.07577 D26 -2.15096 0.00000 0.00007 0.00077 0.00084 -2.15013 D27 0.14106 0.00000 0.00021 0.00090 0.00111 0.14217 D28 -0.95628 0.00000 0.00032 -0.00041 -0.00008 -0.95636 D29 2.18209 0.00001 0.00021 -0.00014 0.00008 2.18217 D30 -0.03184 0.00000 -0.00005 -0.00021 -0.00025 -0.03209 D31 2.16367 -0.00001 0.00025 -0.00055 -0.00030 2.16337 D32 -2.02253 0.00000 0.00034 -0.00054 -0.00020 -2.02273 D33 0.03257 0.00000 0.00034 -0.00056 -0.00022 0.03235 D34 -0.97861 -0.00001 -0.00014 -0.00032 -0.00046 -0.97907 D35 1.11837 -0.00001 -0.00005 -0.00031 -0.00035 1.11802 D36 -3.10972 -0.00001 -0.00004 -0.00033 -0.00037 -3.11009 D37 -1.12179 0.00003 0.00059 0.00102 0.00160 -1.12018 D38 1.01371 0.00001 0.00047 0.00096 0.00143 1.01514 D39 3.05547 0.00000 0.00043 0.00088 0.00131 3.05678 D40 3.05547 0.00000 0.00043 0.00088 0.00131 3.05678 D41 -1.09222 -0.00001 0.00031 0.00082 0.00113 -1.09109 D42 0.94955 -0.00002 0.00027 0.00074 0.00101 0.95055 D43 1.01371 0.00001 0.00047 0.00096 0.00143 1.01514 D44 -3.13398 0.00000 0.00035 0.00091 0.00126 -3.13273 D45 -1.09222 -0.00001 0.00031 0.00082 0.00113 -1.09109 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002294 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-8.085981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324836 -0.910934 0.114495 2 6 0 -2.582550 -1.981507 0.298486 3 6 0 -1.153060 2.155049 -0.053816 4 6 0 -1.857642 1.653236 0.937504 5 6 0 -3.357000 1.488975 0.936201 6 6 0 -3.782075 0.022459 1.207549 7 1 0 -0.085555 2.251169 0.002120 8 1 0 -2.235446 -2.270364 1.273590 9 1 0 -2.287714 -2.613160 -0.517615 10 1 0 -3.649730 -0.651080 -0.878715 11 1 0 -1.359262 1.325185 1.833912 12 1 0 -3.787998 2.119608 1.709513 13 1 0 -3.764883 1.815170 -0.014760 14 1 0 -3.381680 -0.300792 2.162688 15 1 0 -4.866072 -0.012633 1.279580 16 1 0 -1.614008 2.488658 -0.965397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315662 0.000000 3 C 3.761009 4.390746 0.000000 4 C 3.066752 3.761009 1.315662 0.000000 5 C 2.536888 3.612575 2.506220 1.508329 0.000000 6 C 1.508329 2.506220 3.612575 2.536888 1.550803 7 H 4.528186 4.923247 1.073282 2.091114 3.486516 8 H 2.092444 1.074592 4.745298 3.956049 3.937556 9 H 2.091114 1.073282 4.923247 4.528186 4.481570 10 H 1.076823 2.072369 3.845540 3.438038 2.821249 11 H 3.438038 3.845540 2.072369 1.076823 2.196285 12 H 3.455834 4.501472 3.170723 2.130675 1.086954 13 H 2.764415 3.988833 2.634134 2.137896 1.084941 14 H 2.137896 2.634134 3.988833 2.764415 2.169826 15 H 2.130675 3.170723 4.501472 3.455834 2.156394 16 H 3.956049 4.745298 1.074592 2.092444 2.766489 6 7 8 9 10 6 C 0.000000 7 H 4.481570 0.000000 8 H 2.766489 5.165553 0.000000 9 H 3.486516 5.364823 1.824461 0.000000 10 H 2.196285 4.679985 3.042154 2.415624 0.000000 11 H 2.821249 2.415624 3.742945 4.679985 4.063276 12 H 2.156394 4.079287 4.676783 5.441511 3.794042 13 H 2.169826 3.705109 4.548694 4.695210 2.615734 14 H 1.084941 4.695210 2.446132 3.705109 3.073220 15 H 1.086954 5.441511 3.466638 4.079287 2.558386 16 H 3.937556 1.824461 5.295994 5.165553 3.742945 11 12 13 14 15 11 H 0.000000 12 H 2.558386 0.000000 13 H 3.073220 1.751095 0.000000 14 H 2.615734 2.495756 3.060297 0.000000 15 H 3.794042 2.427660 2.495756 1.751095 0.000000 16 H 3.042154 3.466638 2.446132 4.548694 4.676783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256720 -1.511733 -0.109975 2 6 0 0.499478 -2.137799 -0.985859 3 6 0 -0.499478 2.137799 -0.985859 4 6 0 0.256720 1.511733 -0.109975 5 6 0 -0.256720 0.731671 1.074482 6 6 0 0.256720 -0.731671 1.074482 7 1 0 -0.079411 2.681236 -1.810574 8 1 0 1.571836 -2.131013 -0.916942 9 1 0 0.079411 -2.681236 -1.810574 10 1 0 -1.328101 -1.537433 -0.214997 11 1 0 1.328101 1.537433 -0.214997 12 1 0 0.075104 1.211504 1.991609 13 1 0 -1.341644 0.735762 1.079015 14 1 0 1.341644 -0.735762 1.079015 15 1 0 -0.075104 -1.211504 1.991609 16 1 0 -1.571836 2.131013 -0.916942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455067 2.1861098 1.7836545 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7332235089 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.691667017 A.U. after 7 cycles Convg = 0.3205D-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 -0.000007850 -0.000002235 0.000011990 2 6 0.000014434 0.000018710 0.000001725 3 6 -0.000006089 -0.000021991 -0.000006381 4 6 -0.000010789 0.000009562 -0.000001589 5 6 0.000016546 -0.000000929 -0.000003775 6 6 0.000009401 -0.000009271 -0.000010703 7 1 0.000001168 0.000003259 0.000004084 8 1 -0.000007875 -0.000004317 -0.000000130 9 1 -0.000004431 -0.000001977 -0.000002263 10 1 0.000000258 -0.000002695 -0.000003400 11 1 0.000004128 0.000000971 0.000000953 12 1 -0.000001354 0.000003413 0.000000935 13 1 -0.000001627 0.000003367 0.000000039 14 1 -0.000002428 -0.000001773 0.000002223 15 1 -0.000003036 -0.000001688 0.000001514 16 1 -0.000000455 0.000007592 0.000004778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021991 RMS 0.000007122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010615 RMS 0.000002798 Search for a local minimum. Step number 31 out of a maximum of 100 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 26 27 28 29 30 31 DE= -7.91D-08 DEPred=-8.09D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 4.96D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00224 0.00966 0.01143 0.01502 Eigenvalues --- 0.01891 0.02343 0.02802 0.02817 0.03784 Eigenvalues --- 0.04168 0.04969 0.05409 0.05499 0.07248 Eigenvalues --- 0.09037 0.09893 0.09981 0.11463 0.12471 Eigenvalues --- 0.13193 0.13614 0.14794 0.16000 0.16237 Eigenvalues --- 0.17303 0.20425 0.27196 0.27283 0.31459 Eigenvalues --- 0.34350 0.36217 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37402 0.37718 0.38903 Eigenvalues --- 0.51686 0.69642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.74370735D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28934 -0.24362 -0.06636 -0.01145 0.03210 Iteration 1 RMS(Cart)= 0.00017531 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 8.92D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48624 -0.00001 -0.00001 0.00000 -0.00001 2.48624 R2 2.85033 -0.00001 -0.00002 -0.00002 -0.00004 2.85029 R3 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R4 2.03069 0.00000 0.00000 0.00000 -0.00001 2.03068 R5 2.02821 0.00000 0.00002 -0.00001 0.00000 2.02821 R6 8.96731 0.00000 -0.00068 -0.00024 -0.00092 8.96639 R7 2.48624 -0.00001 -0.00001 0.00000 -0.00001 2.48624 R8 2.02821 0.00000 0.00002 -0.00001 0.00000 2.02821 R9 8.96731 0.00000 -0.00068 -0.00024 -0.00092 8.96639 R10 2.03069 0.00000 0.00000 0.00000 -0.00001 2.03068 R11 2.85033 -0.00001 -0.00002 -0.00002 -0.00004 2.85029 R12 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R13 2.93059 0.00001 0.00003 0.00001 0.00003 2.93063 R14 2.05405 0.00000 0.00001 0.00000 0.00001 2.05406 R15 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R16 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R17 2.05405 0.00000 0.00001 0.00000 0.00001 2.05406 A1 2.18124 0.00000 -0.00004 0.00003 -0.00001 2.18124 A2 2.08929 0.00000 0.00001 -0.00003 -0.00002 2.08927 A3 2.01265 0.00000 0.00003 0.00000 0.00003 2.01268 A4 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12689 A5 2.12650 0.00000 -0.00001 -0.00001 -0.00002 2.12648 A6 0.81120 0.00000 0.00006 0.00009 0.00016 0.81136 A7 2.02979 0.00000 0.00002 0.00000 0.00001 2.02981 A8 2.01416 0.00000 0.00007 0.00000 0.00007 2.01423 A9 1.87110 0.00000 -0.00007 0.00000 -0.00007 1.87103 A10 2.12650 0.00000 -0.00001 -0.00001 -0.00002 2.12648 A11 0.81120 0.00000 0.00006 0.00009 0.00016 0.81136 A12 2.12689 0.00000 -0.00001 0.00002 0.00001 2.12689 A13 1.87110 0.00000 -0.00007 0.00000 -0.00007 1.87103 A14 2.02979 0.00000 0.00002 0.00000 0.00001 2.02981 A15 2.01416 0.00000 0.00007 0.00000 0.00007 2.01423 A16 2.18124 0.00000 -0.00004 0.00003 -0.00001 2.18124 A17 2.08929 0.00000 0.00001 -0.00003 -0.00002 2.08927 A18 2.01265 0.00000 0.00003 0.00000 0.00003 2.01268 A19 1.95552 0.00000 -0.00001 0.00001 0.00000 1.95552 A20 1.90748 0.00000 0.00004 -0.00002 0.00002 1.90750 A21 1.91955 0.00000 -0.00001 0.00001 0.00001 1.91956 A22 1.89176 0.00000 -0.00002 0.00002 0.00000 1.89176 A23 1.91201 0.00000 0.00002 -0.00003 0.00000 1.91201 A24 1.87558 0.00000 -0.00002 0.00000 -0.00002 1.87556 A25 1.95552 0.00000 -0.00001 0.00001 0.00000 1.95552 A26 1.91955 0.00000 -0.00001 0.00001 0.00001 1.91956 A27 1.90748 0.00000 0.00004 -0.00002 0.00002 1.90750 A28 1.91201 0.00000 0.00002 -0.00003 0.00000 1.91201 A29 1.89176 0.00000 -0.00002 0.00002 0.00000 1.89176 A30 1.87558 0.00000 -0.00002 0.00000 -0.00002 1.87556 A31 1.12537 0.00000 -0.00008 0.00000 -0.00007 1.12530 A32 1.12537 0.00000 -0.00008 0.00000 -0.00007 1.12530 D1 -0.00596 0.00000 0.00013 0.00008 0.00021 -0.00576 D2 3.13887 0.00000 0.00004 -0.00003 0.00001 3.13887 D3 -1.68327 0.00000 -0.00002 0.00004 0.00003 -1.68324 D4 3.13651 0.00000 0.00002 0.00008 0.00010 3.13661 D5 -0.00185 0.00000 -0.00007 -0.00002 -0.00009 -0.00194 D6 1.45920 0.00000 -0.00012 0.00005 -0.00008 1.45912 D7 2.16337 0.00000 -0.00019 -0.00010 -0.00029 2.16308 D8 0.03235 0.00000 -0.00020 -0.00009 -0.00028 0.03206 D9 -2.02273 0.00000 -0.00019 -0.00008 -0.00027 -2.02300 D10 -0.97907 0.00000 -0.00008 -0.00010 -0.00019 -0.97926 D11 -3.11009 0.00000 -0.00009 -0.00009 -0.00019 -3.11027 D12 1.11802 0.00000 -0.00009 -0.00008 -0.00017 1.11784 D13 -0.95636 0.00000 -0.00015 -0.00008 -0.00024 -0.95659 D14 2.18217 0.00000 -0.00007 0.00002 -0.00005 2.18212 D15 -0.03209 0.00000 -0.00005 0.00003 -0.00002 -0.03211 D16 2.07577 0.00000 0.00017 -0.00011 0.00006 2.07583 D17 0.14217 0.00000 0.00023 -0.00014 0.00009 0.14225 D18 -2.15013 0.00000 0.00021 -0.00013 0.00008 -2.15005 D19 3.13887 0.00000 0.00004 -0.00003 0.00001 3.13887 D20 -0.00185 0.00000 -0.00007 -0.00002 -0.00009 -0.00194 D21 -1.68327 0.00000 -0.00002 0.00004 0.00003 -1.68324 D22 1.45920 0.00000 -0.00012 0.00005 -0.00008 1.45912 D23 -0.00596 0.00000 0.00013 0.00008 0.00021 -0.00576 D24 3.13651 0.00000 0.00002 0.00008 0.00010 3.13661 D25 2.07577 0.00000 0.00017 -0.00011 0.00006 2.07583 D26 -2.15013 0.00000 0.00021 -0.00013 0.00008 -2.15005 D27 0.14217 0.00000 0.00023 -0.00014 0.00009 0.14225 D28 -0.95636 0.00000 -0.00015 -0.00008 -0.00024 -0.95659 D29 2.18217 0.00000 -0.00007 0.00002 -0.00005 2.18212 D30 -0.03209 0.00000 -0.00005 0.00003 -0.00002 -0.03211 D31 2.16337 0.00000 -0.00019 -0.00010 -0.00029 2.16308 D32 -2.02273 0.00000 -0.00019 -0.00008 -0.00027 -2.02300 D33 0.03235 0.00000 -0.00020 -0.00009 -0.00028 0.03206 D34 -0.97907 0.00000 -0.00008 -0.00010 -0.00019 -0.97926 D35 1.11802 0.00000 -0.00009 -0.00008 -0.00017 1.11784 D36 -3.11009 0.00000 -0.00009 -0.00009 -0.00019 -3.11027 D37 -1.12018 0.00000 0.00022 -0.00003 0.00019 -1.12000 D38 1.01514 0.00000 0.00021 -0.00002 0.00019 1.01533 D39 3.05678 0.00000 0.00019 -0.00003 0.00016 3.05694 D40 3.05678 0.00000 0.00019 -0.00003 0.00016 3.05694 D41 -1.09109 0.00000 0.00018 -0.00002 0.00016 -1.09092 D42 0.95055 0.00000 0.00016 -0.00002 0.00014 0.95069 D43 1.01514 0.00000 0.00021 -0.00002 0.00019 1.01533 D44 -3.13273 0.00000 0.00020 -0.00001 0.00019 -3.13253 D45 -1.09109 0.00000 0.00018 -0.00002 0.00016 -1.09092 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-4.653874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0733 -DE/DX = 0.0 ! ! R6 R(2,16) 4.7453 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0733 -DE/DX = 0.0 ! ! R9 R(3,8) 4.7453 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0746 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0768 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R14 R(5,12) 1.087 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0849 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0849 -DE/DX = 0.0 ! ! R17 R(6,15) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.9761 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7077 -DE/DX = 0.0 ! ! A3 A(6,1,10) 115.3162 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8617 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8395 -DE/DX = 0.0 ! ! A6 A(1,2,16) 46.4784 -DE/DX = 0.0 ! ! A7 A(8,2,9) 116.2986 -DE/DX = 0.0 ! ! A8 A(8,2,16) 115.4028 -DE/DX = 0.0 ! ! A9 A(9,2,16) 107.2061 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.8395 -DE/DX = 0.0 ! ! A11 A(4,3,8) 46.4784 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.8617 -DE/DX = 0.0 ! ! A13 A(7,3,8) 107.2061 -DE/DX = 0.0 ! ! A14 A(7,3,16) 116.2986 -DE/DX = 0.0 ! ! A15 A(8,3,16) 115.4028 -DE/DX = 0.0 ! ! A16 A(3,4,5) 124.9761 -DE/DX = 0.0 ! ! A17 A(3,4,11) 119.7077 -DE/DX = 0.0 ! ! A18 A(5,4,11) 115.3162 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.043 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.2908 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.9822 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.3898 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5502 -DE/DX = 0.0 ! ! A24 A(12,5,13) 107.4627 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.043 -DE/DX = 0.0 ! ! A26 A(1,6,14) 109.9822 -DE/DX = 0.0 ! ! A27 A(1,6,15) 109.2908 -DE/DX = 0.0 ! ! A28 A(5,6,14) 109.5502 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.3898 -DE/DX = 0.0 ! ! A30 A(14,6,15) 107.4627 -DE/DX = 0.0 ! ! A31 A(2,8,3) 64.479 -DE/DX = 0.0 ! ! A32 A(2,16,3) 64.479 -DE/DX = 0.0 ! ! D1 D(6,1,2,8) -0.3416 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8437 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -96.4443 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) 179.7087 -DE/DX = 0.0 ! ! D5 D(10,1,2,9) -0.106 -DE/DX = 0.0 ! ! D6 D(10,1,2,16) 83.606 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 123.952 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 1.8534 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -115.894 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) -56.0963 -DE/DX = 0.0 ! ! D11 D(10,1,6,14) -178.1949 -DE/DX = 0.0 ! ! D12 D(10,1,6,15) 64.0577 -DE/DX = 0.0 ! ! D13 D(1,2,8,3) -54.7952 -DE/DX = 0.0 ! ! D14 D(9,2,8,3) 125.0292 -DE/DX = 0.0 ! ! D15 D(16,2,8,3) -1.8387 -DE/DX = 0.0 ! ! D16 D(1,2,16,3) 118.933 -DE/DX = 0.0 ! ! D17 D(8,2,16,3) 8.1456 -DE/DX = 0.0 ! ! D18 D(9,2,16,3) -123.1932 -DE/DX = 0.0 ! ! D19 D(7,3,4,5) 179.8437 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) -0.106 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -96.4443 -DE/DX = 0.0 ! ! D22 D(8,3,4,11) 83.606 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -0.3416 -DE/DX = 0.0 ! ! D24 D(16,3,4,11) 179.7087 -DE/DX = 0.0 ! ! D25 D(4,3,8,2) 118.933 -DE/DX = 0.0 ! ! D26 D(7,3,8,2) -123.1932 -DE/DX = 0.0 ! ! D27 D(16,3,8,2) 8.1456 -DE/DX = 0.0 ! ! D28 D(4,3,16,2) -54.7952 -DE/DX = 0.0 ! ! D29 D(7,3,16,2) 125.0292 -DE/DX = 0.0 ! ! D30 D(8,3,16,2) -1.8387 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 123.952 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -115.894 -DE/DX = 0.0 ! ! D33 D(3,4,5,13) 1.8534 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -56.0963 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 64.0577 -DE/DX = 0.0 ! ! D36 D(11,4,5,13) -178.1949 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1818 -DE/DX = 0.0 ! ! D38 D(4,5,6,14) 58.1631 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) 175.1405 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 175.1405 -DE/DX = 0.0 ! ! D41 D(12,5,6,14) -62.5146 -DE/DX = 0.0 ! ! D42 D(12,5,6,15) 54.4627 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 58.1631 -DE/DX = 0.0 ! ! D44 D(13,5,6,14) -179.4919 -DE/DX = 0.0 ! ! D45 D(13,5,6,15) -62.5146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324836 -0.910934 0.114495 2 6 0 -2.582550 -1.981507 0.298486 3 6 0 -1.153060 2.155049 -0.053816 4 6 0 -1.857642 1.653236 0.937504 5 6 0 -3.357000 1.488975 0.936201 6 6 0 -3.782075 0.022459 1.207549 7 1 0 -0.085555 2.251169 0.002120 8 1 0 -2.235446 -2.270364 1.273590 9 1 0 -2.287714 -2.613160 -0.517615 10 1 0 -3.649730 -0.651080 -0.878715 11 1 0 -1.359262 1.325185 1.833912 12 1 0 -3.787998 2.119608 1.709513 13 1 0 -3.764883 1.815170 -0.014760 14 1 0 -3.381680 -0.300792 2.162688 15 1 0 -4.866072 -0.012633 1.279580 16 1 0 -1.614008 2.488658 -0.965397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315662 0.000000 3 C 3.761009 4.390746 0.000000 4 C 3.066752 3.761009 1.315662 0.000000 5 C 2.536888 3.612575 2.506220 1.508329 0.000000 6 C 1.508329 2.506220 3.612575 2.536888 1.550803 7 H 4.528186 4.923247 1.073282 2.091114 3.486516 8 H 2.092444 1.074592 4.745298 3.956049 3.937556 9 H 2.091114 1.073282 4.923247 4.528186 4.481570 10 H 1.076823 2.072369 3.845540 3.438038 2.821249 11 H 3.438038 3.845540 2.072369 1.076823 2.196285 12 H 3.455834 4.501472 3.170723 2.130675 1.086954 13 H 2.764415 3.988833 2.634134 2.137896 1.084941 14 H 2.137896 2.634134 3.988833 2.764415 2.169826 15 H 2.130675 3.170723 4.501472 3.455834 2.156394 16 H 3.956049 4.745298 1.074592 2.092444 2.766489 6 7 8 9 10 6 C 0.000000 7 H 4.481570 0.000000 8 H 2.766489 5.165553 0.000000 9 H 3.486516 5.364823 1.824461 0.000000 10 H 2.196285 4.679985 3.042154 2.415624 0.000000 11 H 2.821249 2.415624 3.742945 4.679985 4.063276 12 H 2.156394 4.079287 4.676783 5.441511 3.794042 13 H 2.169826 3.705109 4.548694 4.695210 2.615734 14 H 1.084941 4.695210 2.446132 3.705109 3.073220 15 H 1.086954 5.441511 3.466638 4.079287 2.558386 16 H 3.937556 1.824461 5.295994 5.165553 3.742945 11 12 13 14 15 11 H 0.000000 12 H 2.558386 0.000000 13 H 3.073220 1.751095 0.000000 14 H 2.615734 2.495756 3.060297 0.000000 15 H 3.794042 2.427660 2.495756 1.751095 0.000000 16 H 3.042154 3.466638 2.446132 4.548694 4.676783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256720 -1.511733 -0.109975 2 6 0 0.499478 -2.137799 -0.985859 3 6 0 -0.499478 2.137799 -0.985859 4 6 0 0.256720 1.511733 -0.109975 5 6 0 -0.256720 0.731671 1.074482 6 6 0 0.256720 -0.731671 1.074482 7 1 0 -0.079411 2.681236 -1.810574 8 1 0 1.571836 -2.131013 -0.916942 9 1 0 0.079411 -2.681236 -1.810574 10 1 0 -1.328101 -1.537433 -0.214997 11 1 0 1.328101 1.537433 -0.214997 12 1 0 0.075104 1.211504 1.991609 13 1 0 -1.341644 0.735762 1.079015 14 1 0 1.341644 -0.735762 1.079015 15 1 0 -0.075104 -1.211504 1.991609 16 1 0 -1.571836 2.131013 -0.916942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455067 2.1861098 1.7836545 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44019 0.50064 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01701 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09195 1.12181 1.12276 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23009 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37256 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46237 1.48695 1.62138 1.62821 1.65847 Alpha virt. eigenvalues -- 1.72967 1.76957 1.97847 2.18677 2.25561 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266718 0.549017 0.000695 0.001769 -0.090291 0.267081 2 C 0.549017 5.187653 -0.000064 0.000695 0.000849 -0.078340 3 C 0.000695 -0.000064 5.187653 0.549017 -0.078340 0.000849 4 C 0.001769 0.000695 0.549017 5.266718 0.267081 -0.090291 5 C -0.090291 0.000849 -0.078340 0.267081 5.458641 0.248410 6 C 0.267081 -0.078340 0.000849 -0.090291 0.248410 5.458641 7 H 0.000006 0.000004 0.396372 -0.051143 0.002630 -0.000071 8 H -0.055068 0.399978 0.000000 0.000027 0.000001 -0.001964 9 H -0.051143 0.396372 0.000004 0.000006 -0.000071 0.002630 10 H 0.398148 -0.040202 0.000060 0.000186 -0.000404 -0.041266 11 H 0.000186 0.000060 -0.040202 0.398148 -0.041266 -0.000404 12 H 0.003922 -0.000049 0.000532 -0.048817 0.387702 -0.045027 13 H -0.001259 0.000080 0.001955 -0.050526 0.391218 -0.041200 14 H -0.050526 0.001955 0.000080 -0.001259 -0.041200 0.391218 15 H -0.048817 0.000532 -0.000049 0.003922 -0.045027 0.387702 16 H 0.000027 0.000000 0.399978 -0.055068 -0.001964 0.000001 7 8 9 10 11 12 1 C 0.000006 -0.055068 -0.051143 0.398148 0.000186 0.003922 2 C 0.000004 0.399978 0.396372 -0.040202 0.000060 -0.000049 3 C 0.396372 0.000000 0.000004 0.000060 -0.040202 0.000532 4 C -0.051143 0.000027 0.000006 0.000186 0.398148 -0.048817 5 C 0.002630 0.000001 -0.000071 -0.000404 -0.041266 0.387702 6 C -0.000071 -0.001964 0.002630 -0.041266 -0.000404 -0.045027 7 H 0.467183 0.000000 0.000000 0.000001 -0.002165 -0.000064 8 H 0.000000 0.472003 -0.021818 0.002328 0.000028 0.000000 9 H 0.000000 -0.021818 0.467183 -0.002165 0.000001 0.000001 10 H 0.000001 0.002328 -0.002165 0.461023 0.000019 -0.000024 11 H -0.002165 0.000028 0.000001 0.000019 0.461023 -0.000153 12 H -0.000064 0.000000 0.000001 -0.000024 -0.000153 0.503808 13 H 0.000056 0.000004 0.000001 0.001947 0.002267 -0.023222 14 H 0.000001 0.002358 0.000056 0.002267 0.001947 -0.001293 15 H 0.000001 0.000080 -0.000064 -0.000153 -0.000024 -0.001410 16 H -0.021818 0.000000 0.000000 0.000028 0.002328 0.000080 13 14 15 16 1 C -0.001259 -0.050526 -0.048817 0.000027 2 C 0.000080 0.001955 0.000532 0.000000 3 C 0.001955 0.000080 -0.000049 0.399978 4 C -0.050526 -0.001259 0.003922 -0.055068 5 C 0.391218 -0.041200 -0.045027 -0.001964 6 C -0.041200 0.391218 0.387702 0.000001 7 H 0.000056 0.000001 0.000001 -0.021818 8 H 0.000004 0.002358 0.000080 0.000000 9 H 0.000001 0.000056 -0.000064 0.000000 10 H 0.001947 0.002267 -0.000153 0.000028 11 H 0.002267 0.001947 -0.000024 0.002328 12 H -0.023222 -0.001293 -0.001410 0.000080 13 H 0.501008 0.002908 -0.001293 0.002358 14 H 0.002908 0.501008 -0.023222 0.000004 15 H -0.001293 -0.023222 0.503808 0.000000 16 H 0.002358 0.000004 0.000000 0.472003 Mulliken atomic charges: 1 1 C -0.190463 2 C -0.418539 3 C -0.418539 4 C -0.190463 5 C -0.457970 6 C -0.457970 7 H 0.209007 8 H 0.202045 9 H 0.209007 10 H 0.218208 11 H 0.218208 12 H 0.224015 13 H 0.213697 14 H 0.213697 15 H 0.224015 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027744 2 C -0.007487 3 C -0.007487 4 C 0.027744 5 C -0.020258 6 C -0.020258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3020 YY= -41.8006 ZZ= -38.3911 XY= 0.1589 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5292 YY= -2.9693 ZZ= 0.4401 XY= 0.1589 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2404 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1599 XYZ= 0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9613 YYYY= -702.9947 ZZZZ= -250.2602 XXXY= 34.7273 XXXZ= 0.0000 YYYX= 40.9858 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.2042 XXZZ= -62.3003 YYZZ= -134.0459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5273 N-N= 2.187332235089D+02 E-N=-9.757173436268D+02 KE= 2.312792116906D+02 Symmetry A KE= 1.166989024108D+02 Symmetry B KE= 1.145803092798D+02 1|1|UNPC-CHWS-LAP83|FOpt|RHF|3-21G|C6H10|TS3210|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-3.3248356936,-0 .9109340809,0.1144952043|C,-2.5825499227,-1.9815070178,0.2984857626|C, -1.153060175,2.1550490478,-0.0538159467|C,-1.857641745,1.6532356074,0. 9375039748|C,-3.3569995823,1.4889753856,0.9362008695|C,-3.7820750582,0 .0224590169,1.2075489684|H,-0.0855552418,2.2511693709,0.0021199753|H,- 2.235446206,-2.2703644169,1.273590434|H,-2.2877135909,-2.6131598738,-0 .5176152931|H,-3.64973015,-0.6510799234,-0.8787149731|H,-1.3592623435, 1.3251850042,1.8339122642|H,-3.7879982471,2.1196076504,1.7095133781|H, -3.7648828583,1.8151698073,-0.0147597592|H,-3.3816797769,-0.300791895, 2.1626877811|H,-4.8660719195,-0.0126327528,1.2795802854|H,-1.614007962 5,2.4886582321,-0.9653974057||Version=EM64W-G09RevC.01|State=1-A|HF=-2 31.691667|RMSD=3.205e-009|RMSF=7.122e-006|Dipole=-0.1235996,0.0485867, 0.0689667|Quadrupole=0.1309974,-1.6452648,1.5142674,-1.1073489,0.42848 67,-0.5949572|PG=C02 [X(C6H10)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 57 minutes 54.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 16:58:10 2012.