Entering Link 1 = C:\G09W\l1.exe PID= 1028. 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=H:\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Ci.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; -- Ci -- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.88053 0.46137 -0.076 H -1.81668 1.52307 -0.19265 C -0.61633 -0.40637 -0.21887 H -0.70841 -1.27521 0.39882 H -0.50232 -0.70514 -1.23996 C 0.61633 0.40637 0.21887 H 0.70841 1.27521 -0.39882 H 0.50232 0.70514 1.23996 C 1.88053 -0.46137 0.076 H 1.81668 -1.52307 0.19265 C -3.0739 -0.11971 0.19747 H -3.13775 -1.18142 0.31412 H -3.95227 0.4832 0.29673 C 3.0739 0.11971 -0.19747 H 3.95228 -0.4832 -0.29673 H 3.13775 1.18142 -0.31412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -30.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) 90.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) 150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) 30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -90.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880531 0.461369 -0.076000 2 1 0 -1.816681 1.523073 -0.192651 3 6 0 -0.616326 -0.406373 -0.218868 4 1 0 -0.708410 -1.275211 0.398821 5 1 0 -0.502320 -0.705145 -1.239965 6 6 0 0.616326 0.406373 0.218868 7 1 0 0.708410 1.275211 -0.398821 8 1 0 0.502320 0.705145 1.239965 9 6 0 1.880531 -0.461369 0.076000 10 1 0 1.816681 -1.523073 0.192651 11 6 0 -3.073899 -0.119711 0.197467 12 1 0 -3.137749 -1.181416 0.314116 13 1 0 -3.952275 0.483200 0.296734 14 6 0 3.073899 0.119711 -0.197467 15 1 0 3.952275 -0.483200 -0.296732 16 1 0 3.137749 1.181416 -0.314116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.545589 2.148263 3.024610 2.468846 8 H 2.732978 2.845902 2.148263 2.468846 3.024610 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 H 4.204707 4.756972 2.708485 2.545589 2.845902 11 C 1.355200 2.105120 2.509019 2.640315 3.003658 12 H 2.105120 3.052261 2.691159 2.432625 3.096367 13 H 2.105120 2.425200 3.490808 3.691218 3.959267 14 C 4.967682 5.087949 3.727598 4.075197 3.815302 15 H 5.912915 6.108749 4.569911 4.778395 4.558768 16 H 5.075264 4.967682 4.077159 4.619117 4.203143 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 3.067328 2.790944 1.070000 0.000000 11 C 3.727598 4.075197 3.815302 4.967682 5.087949 12 H 4.077159 4.619117 4.203143 5.075264 4.967682 13 H 4.569910 4.778395 4.558767 5.912914 6.108749 14 C 2.509019 2.640315 3.003658 1.355200 2.105120 15 H 3.490808 3.691218 3.959267 2.105120 2.425200 16 H 2.691159 2.432625 3.096367 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 7.052906 7.150461 7.985490 1.070000 0.000000 16 H 6.367042 6.734949 7.150461 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882488 -0.439272 0.135328 2 1 0 -1.827576 -1.501943 0.247649 3 6 0 -0.604112 0.413094 0.239378 4 1 0 -0.705598 1.284486 -0.373220 5 1 0 -0.453884 0.707971 1.256914 6 6 0 0.604112 -0.413094 -0.239378 7 1 0 0.705598 -1.284486 0.373220 8 1 0 0.453884 -0.707971 -1.256914 9 6 0 1.882488 0.439272 -0.135328 10 1 0 1.827576 1.501943 -0.247649 11 6 0 -3.077006 0.156562 -0.098496 12 1 0 -3.131918 1.219233 -0.210816 13 1 0 -3.965228 -0.435667 -0.170792 14 6 0 3.077006 -0.156562 0.098496 15 1 0 3.965228 0.435667 0.170791 16 1 0 3.131918 -1.219232 0.210816 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753044 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 210.9458802285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.680294537 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278820 0.398196 0.277539 -0.045351 -0.045504 -0.079870 2 H 0.398196 0.446657 -0.032422 0.001724 0.001060 -0.002282 3 C 0.277539 -0.032422 5.451121 0.392744 0.382889 0.235494 4 H -0.045351 0.001724 0.392744 0.490198 -0.022753 -0.044334 5 H -0.045504 0.001060 0.382889 -0.022753 0.492632 -0.046820 6 C -0.079870 -0.002282 0.235494 -0.044334 -0.046820 5.451121 7 H -0.001007 0.001669 -0.044334 0.003005 -0.001510 0.392744 8 H 0.000297 0.000477 -0.046820 -0.001510 0.003303 0.382889 9 C 0.004563 0.000020 -0.079870 -0.001007 0.000297 0.277539 10 H 0.000020 0.000001 -0.002282 0.001669 0.000477 -0.032422 11 C 0.540405 -0.038773 -0.085311 -0.000133 -0.001327 0.002974 12 H -0.054113 0.001977 -0.001583 0.001584 0.000271 0.000020 13 H -0.051049 -0.001300 0.002666 0.000062 -0.000059 -0.000074 14 C -0.000074 0.000000 0.002974 0.000064 0.000133 -0.085311 15 H 0.000000 0.000000 -0.000074 0.000001 -0.000003 0.002666 16 H 0.000000 0.000000 0.000020 0.000001 0.000007 -0.001583 7 8 9 10 11 12 1 C -0.001007 0.000297 0.004563 0.000020 0.540405 -0.054113 2 H 0.001669 0.000477 0.000020 0.000001 -0.038773 0.001977 3 C -0.044334 -0.046820 -0.079870 -0.002282 -0.085311 -0.001583 4 H 0.003005 -0.001510 -0.001007 0.001669 -0.000133 0.001584 5 H -0.001510 0.003303 0.000297 0.000477 -0.001327 0.000271 6 C 0.392744 0.382889 0.277539 -0.032422 0.002974 0.000020 7 H 0.490198 -0.022753 -0.045351 0.001724 0.000064 0.000001 8 H -0.022753 0.492632 -0.045504 0.001060 0.000133 0.000007 9 C -0.045351 -0.045504 5.278820 0.398196 -0.000074 0.000000 10 H 0.001724 0.001060 0.398196 0.446657 0.000000 0.000000 11 C 0.000064 0.000133 -0.000074 0.000000 5.213514 0.400332 12 H 0.000001 0.000007 0.000000 0.000000 0.400332 0.463262 13 H 0.000001 -0.000003 0.000000 0.000000 0.393662 -0.018968 14 C -0.000133 -0.001327 0.540405 -0.038773 0.000000 0.000000 15 H 0.000062 -0.000059 -0.051049 -0.001300 0.000000 0.000000 16 H 0.001584 0.000271 -0.054113 0.001977 0.000000 0.000000 13 14 15 16 1 C -0.051049 -0.000074 0.000000 0.000000 2 H -0.001300 0.000000 0.000000 0.000000 3 C 0.002666 0.002974 -0.000074 0.000020 4 H 0.000062 0.000064 0.000001 0.000001 5 H -0.000059 0.000133 -0.000003 0.000007 6 C -0.000074 -0.085311 0.002666 -0.001583 7 H 0.000001 -0.000133 0.000062 0.001584 8 H -0.000003 -0.001327 -0.000059 0.000271 9 C 0.000000 0.540405 -0.051049 -0.054113 10 H 0.000000 -0.038773 -0.001300 0.001977 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.393662 0.400332 15 H 0.000000 0.393662 0.465117 -0.018968 16 H 0.000000 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.222873 2 H 0.222995 3 C -0.452752 4 H 0.224036 5 H 0.236906 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000122 3 C 0.008190 6 C 0.008190 9 C 0.000122 11 C -0.008312 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9090 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9208 XXYZ= -3.6347 YYXZ= 1.0083 ZZXY= -1.4116 N-N= 2.109458802285D+02 E-N=-9.599511008640D+02 KE= 2.311246842382D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039362728 -0.045757417 0.010138900 2 1 0.003857702 0.002429293 -0.002025645 3 6 -0.010992544 0.035040177 0.006445672 4 1 -0.002271740 -0.008485686 0.003554163 5 1 0.002225258 -0.003855048 -0.010077446 6 6 0.010992535 -0.035040179 -0.006445704 7 1 0.002271738 0.008485689 -0.003554164 8 1 -0.002225251 0.003855044 0.010077444 9 6 0.039362724 0.045757406 -0.010138912 10 1 -0.003857696 -0.002429284 0.002025672 11 6 0.043757797 0.030771894 -0.010262305 12 1 -0.004730227 -0.001669787 0.001556227 13 1 -0.004771069 -0.003268523 0.000789204 14 6 -0.043757785 -0.030771886 0.010262380 15 1 0.004771058 0.003268516 -0.000789263 16 1 0.004730228 0.001669790 -0.001556221 ------------------------------------------------------------------- Cartesian Forces: Max 0.045757417 RMS 0.018709219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840188 RMS 0.009138563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786281D-02 EMin= 2.36824085D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012029 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R2 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A2 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A3 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A4 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A10 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A13 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A14 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A15 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D2 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D3 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D4 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D5 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D6 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D7 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D8 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 D9 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D10 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D11 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D16 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D17 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D20 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D21 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D22 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D23 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D24 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D25 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D26 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D29 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.095187 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912514 0.416515 -0.078570 2 1 0 -1.833964 1.478255 -0.219333 3 6 0 -0.629300 -0.392736 -0.228574 4 1 0 -0.723707 -1.294211 0.363189 5 1 0 -0.504933 -0.676021 -1.268449 6 6 0 0.629300 0.392736 0.228574 7 1 0 0.723707 1.294211 -0.363189 8 1 0 0.504933 0.676021 1.268449 9 6 0 1.912514 -0.416515 0.078570 10 1 0 1.833964 -1.478255 0.219333 11 6 0 -3.082764 -0.111746 0.202318 12 1 0 -3.188120 -1.168434 0.355227 13 1 0 -3.962812 0.495848 0.289095 14 6 0 3.082764 0.111746 -0.202318 15 1 0 3.962812 -0.495848 -0.289095 16 1 0 3.188120 1.168434 -0.355227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073907 0.000000 3 C 1.524476 2.225288 0.000000 4 H 2.129553 3.042790 1.082476 0.000000 5 H 2.142600 2.740050 1.084924 1.758484 0.000000 6 C 2.560414 2.728853 1.552424 2.166688 2.160972 7 H 2.793031 2.568316 2.166688 3.053288 2.492161 8 H 2.779542 2.885743 2.160972 2.492161 3.046917 9 C 3.917841 4.208919 2.560414 2.793031 2.779542 10 H 4.208919 4.731497 2.728853 2.568316 2.885743 11 C 1.314322 2.065283 2.506813 2.643720 3.021056 12 H 2.080243 3.028006 2.736804 2.467634 3.174632 13 H 2.084512 2.399087 3.488534 3.701568 3.969402 14 C 5.006097 5.103121 3.746279 4.097040 3.824759 15 H 5.949470 6.124097 4.593668 4.798575 4.577373 16 H 5.163177 5.033467 4.126256 4.677941 4.227840 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.524476 2.129553 2.142600 0.000000 10 H 2.225288 3.042790 2.740050 1.073907 0.000000 11 C 3.746279 4.097040 3.824759 5.006097 5.103121 12 H 4.126256 4.677941 4.227840 5.163177 5.033467 13 H 4.593668 4.798575 4.577373 5.949470 6.124097 14 C 2.506813 2.643720 3.021056 1.314322 2.065283 15 H 3.488534 3.701568 3.969402 2.084512 2.399087 16 H 2.736804 2.467634 3.174632 2.080243 3.028006 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 7.073130 7.211335 8.008326 1.072933 0.000000 16 H 6.424462 6.828041 7.211335 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912591 -0.400635 0.137312 2 1 0 -1.838846 -1.463815 0.269546 3 6 0 -0.618239 0.396741 0.250762 4 1 0 -0.723619 1.302451 -0.332624 5 1 0 -0.458293 0.672841 1.287703 6 6 0 0.618239 -0.396741 -0.250762 7 1 0 0.723619 -1.302451 0.332624 8 1 0 0.458293 -0.672841 -1.287703 9 6 0 1.912591 0.400635 -0.137312 10 1 0 1.838846 1.463815 -0.269546 11 6 0 -3.086559 0.139233 -0.103073 12 1 0 -3.187526 1.197661 -0.246618 13 1 0 -3.974190 -0.460310 -0.165084 14 6 0 3.086559 -0.139233 0.103073 15 1 0 3.974190 0.460310 0.165084 16 1 0 3.187526 -1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162838 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487316488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006010873 -0.002484015 0.000117539 2 1 0.001590631 0.001657004 -0.001878124 3 6 -0.001372766 0.006814496 0.001586248 4 1 0.001237945 -0.002740821 -0.001216674 5 1 0.000700785 -0.000715870 -0.000619608 6 6 0.001372769 -0.006814493 -0.001586239 7 1 -0.001237944 0.002740818 0.001216674 8 1 -0.000700792 0.000715874 0.000619609 9 6 -0.006010873 0.002484012 -0.000117556 10 1 -0.001590629 -0.001657003 0.001878133 11 6 0.000950204 0.001182954 0.000781105 12 1 -0.003040581 -0.000919231 0.000876950 13 1 -0.001241354 -0.001790871 0.000102042 14 6 -0.000950206 -0.001182958 -0.000781125 15 1 0.001241355 0.001790871 -0.000102037 16 1 0.003040583 0.000919232 -0.000876937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006814496 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843770 RMS 0.001850571 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124989D-03 EMin= 2.34634030D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693788 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R2 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R9 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R13 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A2 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A3 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A4 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A10 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A13 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A14 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A15 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A19 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A20 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D2 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D3 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D4 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D5 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D6 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D7 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D8 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D9 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D10 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D11 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D12 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D16 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D17 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D20 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D21 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D22 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D23 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D24 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D25 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.240851 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894596 0.408475 -0.122807 2 1 0 -1.823542 1.459853 -0.345975 3 6 0 -0.611930 -0.380705 -0.278311 4 1 0 -0.706982 -1.332257 0.235736 5 1 0 -0.442291 -0.591130 -1.331574 6 6 0 0.611930 0.380705 0.278311 7 1 0 0.706982 1.332257 -0.235736 8 1 0 0.442291 0.591130 1.331574 9 6 0 1.894596 -0.408475 0.122807 10 1 0 1.823542 -1.459854 0.345975 11 6 0 -3.051590 -0.104139 0.234608 12 1 0 -3.162770 -1.146852 0.471533 13 1 0 -3.938144 0.496605 0.304326 14 6 0 3.051590 0.104139 -0.234608 15 1 0 3.938144 -0.496605 -0.304326 16 1 0 3.162770 1.146852 -0.471533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077149 0.000000 3 C 1.514008 2.204595 0.000000 4 H 2.137552 3.062838 1.085693 0.000000 5 H 2.137644 2.661915 1.087391 1.753794 0.000000 6 C 2.538571 2.736022 1.545124 2.162310 2.155824 7 H 2.763030 2.536135 2.162310 3.053067 2.494214 8 H 2.758555 2.950059 2.155824 2.494214 3.045091 9 C 3.884033 4.187476 2.538571 2.763030 2.758555 10 H 4.187476 4.722785 2.736022 2.536136 2.950059 11 C 1.314973 2.071534 2.508289 2.646783 3.081968 12 H 2.092976 3.042493 2.766953 2.474040 3.310745 13 H 2.089569 2.412941 3.488960 3.713469 4.010029 14 C 4.956801 5.061351 3.695723 4.051089 3.727457 15 H 5.905335 6.084940 4.551625 4.750493 4.500265 16 H 5.122867 4.997704 4.076657 4.649860 4.093497 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.514008 2.137552 2.137644 0.000000 10 H 2.204595 3.062838 2.661915 1.077149 0.000000 11 C 3.695723 4.051089 3.727457 4.956801 5.061351 12 H 4.076657 4.649859 4.093497 5.122867 4.997704 13 H 4.551625 4.750492 4.500265 5.905335 6.084940 14 C 2.508289 2.646783 3.081968 1.314973 2.071534 15 H 3.488960 3.713469 4.010029 2.089569 2.412941 16 H 2.766953 2.474040 3.310745 2.092976 3.042493 11 12 13 14 15 11 C 0.000000 12 H 1.075055 0.000000 13 H 1.073188 1.824860 0.000000 14 C 6.124733 6.378235 7.021458 0.000000 15 H 7.021458 7.172710 7.961963 1.073188 0.000000 16 H 6.378235 6.794330 7.172710 1.075055 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893882 -0.397624 0.162899 2 1 0 -1.827063 -1.460702 0.323060 3 6 0 -0.598169 0.369612 0.320051 4 1 0 -0.699684 1.349983 -0.135249 5 1 0 -0.391499 0.517551 1.377322 6 6 0 0.598169 -0.369612 -0.320051 7 1 0 0.699684 -1.349983 0.135250 8 1 0 0.391499 -0.517551 -1.377322 9 6 0 1.893882 0.397624 -0.162899 10 1 0 1.827063 1.460702 -0.323060 11 6 0 -3.056347 0.145196 -0.125498 12 1 0 -3.163817 1.200779 -0.298532 13 1 0 -3.951279 -0.442459 -0.199600 14 6 0 3.056347 -0.145196 0.125498 15 1 0 3.951279 0.442459 0.199600 16 1 0 3.163817 -1.200779 0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869095 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260055325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.690495144 A.U. after 12 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002307267 -0.000228282 -0.001453612 2 1 -0.000310565 -0.000305225 -0.000939992 3 6 -0.001330703 -0.000354261 0.000276420 4 1 -0.000178631 -0.000122525 -0.001140674 5 1 0.000226608 0.000564505 0.000376363 6 6 0.001330702 0.000354261 -0.000276424 7 1 0.000178630 0.000122525 0.001140674 8 1 -0.000226607 -0.000564506 -0.000376364 9 6 -0.002307264 0.000228285 0.001453625 10 1 0.000310563 0.000305223 0.000939983 11 6 -0.001039768 -0.000402101 0.001433531 12 1 0.000009505 0.000267465 -0.000196749 13 1 -0.000091960 0.000069199 0.000407175 14 6 0.001039770 0.000402105 -0.001433516 15 1 0.000091958 -0.000069200 -0.000407181 16 1 -0.000009507 -0.000267467 0.000196740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307267 RMS 0.000816021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459744 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38466474D-03 EMin= 1.23155031D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845464 RMS(Int)= 0.03608778 Iteration 2 RMS(Cart)= 0.04752573 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R2 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R9 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R13 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A2 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A3 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A4 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A10 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A13 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A14 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A15 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A20 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D2 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D3 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D4 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D5 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D6 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D7 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D8 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D9 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D10 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D11 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D12 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D16 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D17 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D20 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D21 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D22 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D23 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D24 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D25 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D26 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.425909 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875807 0.401046 -0.224821 2 1 0 -1.848319 1.421920 -0.571356 3 6 0 -0.580420 -0.352964 -0.367927 4 1 0 -0.690710 -1.364055 0.014331 5 1 0 -0.325306 -0.436867 -1.422187 6 6 0 0.580420 0.352964 0.367927 7 1 0 0.690710 1.364055 -0.014331 8 1 0 0.325306 0.436867 1.422187 9 6 0 1.875807 -0.401046 0.224821 10 1 0 1.848319 -1.421920 0.571356 11 6 0 -2.989204 -0.085498 0.281682 12 1 0 -3.060755 -1.091859 0.654092 13 1 0 -3.885198 0.501313 0.356925 14 6 0 2.989204 0.085498 -0.281682 15 1 0 3.885197 -0.501313 -0.356925 16 1 0 3.060755 1.091859 -0.654092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078436 0.000000 3 C 1.505669 2.190699 0.000000 4 H 2.139447 3.073230 1.086550 0.000000 5 H 2.130690 2.549230 1.087928 1.748365 0.000000 6 C 2.527196 2.814906 1.545111 2.165400 2.156080 7 H 2.749309 2.600056 2.165400 3.058059 2.501533 8 H 2.749331 3.109532 2.156080 2.501533 3.045845 9 C 3.862660 4.222111 2.527196 2.749309 2.749331 10 H 4.222111 4.801911 2.814906 2.600056 3.109532 11 C 1.316405 2.074029 2.509137 2.643721 3.181664 12 H 2.098894 3.048083 2.782544 2.469919 3.496089 13 H 2.094309 2.420350 3.489520 3.715067 4.088796 14 C 4.875565 5.027083 3.597486 3.966181 3.543951 15 H 5.832742 6.051282 4.468095 4.671304 4.343647 16 H 5.003114 4.920854 3.927794 4.533409 3.793729 6 7 8 9 10 6 C 0.000000 7 H 1.086550 0.000000 8 H 1.087928 1.748365 0.000000 9 C 1.505669 2.139447 2.130690 0.000000 10 H 2.190699 3.073230 2.549230 1.078436 0.000000 11 C 3.597486 3.966181 3.543951 4.875565 5.027083 12 H 3.927794 4.533409 3.793729 5.003114 4.920854 13 H 4.468095 4.671304 4.343647 5.832742 6.051282 14 C 2.509137 2.643721 3.181664 1.316405 2.074029 15 H 3.489520 3.715067 4.088796 2.094309 2.420350 16 H 2.782544 2.469919 3.496089 2.098894 3.048083 11 12 13 14 15 11 C 0.000000 12 H 1.075441 0.000000 13 H 1.073691 1.818299 0.000000 14 C 6.007327 6.234088 6.916510 0.000000 15 H 6.916510 7.043945 7.867266 1.073691 0.000000 16 H 6.234088 6.629696 7.043945 1.075441 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875335 -0.420370 0.190904 2 1 0 -1.856757 -1.493881 0.292164 3 6 0 -0.561943 0.265320 0.458985 4 1 0 -0.664555 1.338505 0.323578 5 1 0 -0.272919 0.100969 1.494862 6 6 0 0.561943 -0.265320 -0.458985 7 1 0 0.664555 -1.338505 -0.323578 8 1 0 0.272919 -0.100969 -1.494862 9 6 0 1.875335 0.420370 -0.190904 10 1 0 1.856757 1.493881 -0.292164 11 6 0 -2.994273 0.182665 -0.151509 12 1 0 -3.057961 1.248530 -0.279759 13 1 0 -3.903241 -0.360600 -0.328862 14 6 0 2.994273 -0.182665 0.151509 15 1 0 3.903241 0.360600 0.328862 16 1 0 3.057961 -1.248530 0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481223 1.3424843 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512954356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692174743 A.U. after 12 cycles Convg = 0.5181D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001500462 0.002027935 0.000186387 2 1 -0.001008885 -0.000959806 -0.000269144 3 6 -0.000470444 -0.004830469 -0.002427391 4 1 -0.000496985 0.001081603 0.000194730 5 1 0.000549112 0.000910884 0.000993943 6 6 0.000470449 0.004830470 0.002427401 7 1 0.000496985 -0.001081602 -0.000194729 8 1 -0.000549113 -0.000910883 -0.000993943 9 6 0.001500454 -0.002027942 -0.000186409 10 1 0.001008889 0.000959809 0.000269155 11 6 -0.000502540 -0.000390113 0.001686982 12 1 0.001261544 0.000043295 -0.001186079 13 1 0.000637045 0.000826541 -0.000392081 14 6 0.000502534 0.000390106 -0.001687001 15 1 -0.000637041 -0.000826537 0.000392092 16 1 -0.001261541 -0.000043292 0.001186089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004830470 RMS 0.001427770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317657 RMS 0.000813549 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533609D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 -0.29899 Iteration 1 RMS(Cart)= 0.07699572 RMS(Int)= 0.00211501 Iteration 2 RMS(Cart)= 0.00283408 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R2 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R9 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R13 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A2 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A3 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A4 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A10 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A13 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A14 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A15 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A20 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.01000 D2 -1.10445 0.00064 0.08085 0.07555 0.15644 -0.94802 D3 0.99880 0.00015 0.07976 0.07028 0.15003 1.14883 D4 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D5 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D6 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D7 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D8 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D9 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D10 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D11 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D12 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D16 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D17 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D20 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D21 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D22 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.01000 D23 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D24 1.10445 -0.00064 -0.08085 -0.07555 -0.15644 0.94802 D25 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D26 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.213906 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867395 0.405486 -0.268402 2 1 0 -1.878711 1.399504 -0.684550 3 6 0 -0.563527 -0.336794 -0.410628 4 1 0 -0.681931 -1.366091 -0.086728 5 1 0 -0.262209 -0.356694 -1.454461 6 6 0 0.563527 0.336794 0.410627 7 1 0 0.681931 1.366091 0.086728 8 1 0 0.262209 0.356694 1.454461 9 6 0 1.867395 -0.405486 0.268402 10 1 0 1.878711 -1.399504 0.684550 11 6 0 -2.949030 -0.069541 0.310818 12 1 0 -2.984828 -1.059918 0.727244 13 1 0 -3.853903 0.503838 0.380911 14 6 0 2.949030 0.069541 -0.310818 15 1 0 3.853903 -0.503838 -0.380910 16 1 0 2.984828 1.059918 -0.727243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077673 0.000000 3 C 1.507077 2.195330 0.000000 4 H 2.139350 3.072164 1.085533 0.000000 5 H 2.136416 2.508001 1.086635 1.750926 0.000000 6 C 2.524912 2.879807 1.548687 2.167567 2.154372 7 H 2.747351 2.674485 2.167567 3.058599 2.496928 8 H 2.739681 3.200993 2.154372 2.496928 3.040684 9 C 3.859338 4.266077 2.524912 2.747351 2.739681 10 H 4.266077 4.881301 2.879807 2.674485 3.200994 11 C 1.315706 2.072301 2.506498 2.641747 3.227642 12 H 2.094607 3.043914 2.771346 2.461632 3.559075 13 H 2.092247 2.416363 3.487087 3.711702 4.124242 14 C 4.828313 5.021510 3.537390 3.910899 3.435354 15 H 5.794202 6.047956 4.420687 4.626426 4.256353 16 H 4.917610 4.875567 3.826470 4.443074 3.616475 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.507077 2.139350 2.136416 0.000000 10 H 2.195330 3.072164 2.508001 1.077673 0.000000 11 C 3.537390 3.910899 3.435354 4.828313 5.021510 12 H 3.826470 4.443073 3.616474 4.917610 4.875567 13 H 4.420687 4.626425 4.256353 5.794202 6.047956 14 C 2.506498 2.641747 3.227642 1.315706 2.072301 15 H 3.487087 3.711702 4.124242 2.092247 2.416363 16 H 2.771346 2.461632 3.559075 2.094607 3.043914 11 12 13 14 15 11 C 0.000000 12 H 1.074960 0.000000 13 H 1.073532 1.822243 0.000000 14 C 5.932360 6.128942 6.851788 0.000000 15 H 6.851789 6.950215 7.810638 1.073532 0.000000 16 H 6.128942 6.499695 6.950214 1.074960 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868336 -0.456010 0.158111 2 1 0 -1.893087 -1.533349 0.147776 3 6 0 -0.541624 0.153556 0.531669 4 1 0 -0.642733 1.228348 0.645610 5 1 0 -0.208072 -0.244942 1.485985 6 6 0 0.541624 -0.153556 -0.531669 7 1 0 0.642733 -1.228348 -0.645610 8 1 0 0.208072 0.244942 -1.485984 9 6 0 1.868336 0.456010 -0.158111 10 1 0 1.893087 1.533349 -0.147776 11 6 0 -2.954308 0.222504 -0.144155 12 1 0 -2.976736 1.297179 -0.133698 13 1 0 -3.875692 -0.265335 -0.400153 14 6 0 2.954308 -0.222504 0.144155 15 1 0 3.875692 0.265335 0.400152 16 1 0 2.976736 -1.297179 0.133698 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220242 1.3653889 1.3484930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938057490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692458176 A.U. after 12 cycles Convg = 0.5553D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000824234 0.000845072 -0.001834613 2 1 -0.000036962 -0.000130927 0.000843887 3 6 -0.000369074 -0.002054985 -0.001184269 4 1 -0.000172027 0.000554528 0.000311476 5 1 -0.000176366 0.000264413 0.000615495 6 6 0.000369060 0.002054980 0.001184243 7 1 0.000172028 -0.000554527 -0.000311478 8 1 0.000176375 -0.000264419 -0.000615495 9 6 0.000824249 -0.000845052 0.001834666 10 1 0.000036954 0.000130917 -0.000843911 11 6 -0.001130917 -0.000942187 -0.000212615 12 1 0.000661964 0.000197320 0.000085908 13 1 0.000419731 0.000504231 0.000400994 14 6 0.001130929 0.000942204 0.000212654 15 1 -0.000419738 -0.000504240 -0.000401013 16 1 -0.000661971 -0.000197329 -0.000085929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054985 RMS 0.000802428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032712 RMS 0.000475288 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48882987D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14355 -0.00641 Iteration 1 RMS(Cart)= 0.00877895 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R2 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R5 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R6 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R9 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R13 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A2 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A3 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A4 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A10 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A13 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A14 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A15 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A20 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D2 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D3 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D4 0.13178 0.00012 -0.01695 0.02347 0.00653 0.13832 D5 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D6 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D7 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D8 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D9 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D10 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D11 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D12 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D16 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D17 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D20 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D21 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D22 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D23 -0.13178 -0.00012 0.01695 -0.02347 -0.00654 -0.13832 D24 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96521 D25 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025455 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868347 0.403706 -0.280760 2 1 0 -1.876685 1.403066 -0.682374 3 6 0 -0.561605 -0.339451 -0.413935 4 1 0 -0.682453 -1.365858 -0.084016 5 1 0 -0.252740 -0.361871 -1.454425 6 6 0 0.561605 0.339451 0.413935 7 1 0 0.682453 1.365858 0.084016 8 1 0 0.252740 0.361871 1.454425 9 6 0 1.868347 -0.403706 0.280760 10 1 0 1.876685 -1.403066 0.682374 11 6 0 -2.946781 -0.071818 0.305082 12 1 0 -2.975446 -1.061381 0.723524 13 1 0 -3.845451 0.508278 0.394380 14 6 0 2.946781 0.071818 -0.305082 15 1 0 3.845451 -0.508279 -0.394381 16 1 0 2.975446 1.061381 -0.723524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077072 0.000000 3 C 1.509170 2.199514 0.000000 4 H 2.139255 3.074275 1.084879 0.000000 5 H 2.138641 2.519576 1.085596 1.752332 0.000000 6 C 2.528122 2.877226 1.551734 2.168805 2.155407 7 H 2.750524 2.671690 2.168805 3.058346 2.495282 8 H 2.740735 3.191309 2.155407 2.495282 3.039855 9 C 3.863950 4.268176 2.528122 2.750524 2.740735 10 H 4.268175 4.881056 2.877226 2.671690 3.191308 11 C 1.316189 2.072548 2.505530 2.636877 3.230767 12 H 2.093020 3.042585 2.764349 2.450029 3.556108 13 H 2.091815 2.415798 3.486497 3.707534 4.133136 14 C 4.826614 5.018008 3.534086 3.909875 3.427245 15 H 5.787237 6.039787 4.410332 4.618840 4.235599 16 H 4.908249 4.864321 3.816923 4.436292 3.602921 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752332 0.000000 9 C 1.509170 2.139255 2.138641 0.000000 10 H 2.199514 3.074275 2.519576 1.077072 0.000000 11 C 3.534086 3.909875 3.427245 4.826614 5.018008 12 H 3.816923 4.436292 3.602922 4.908249 4.864321 13 H 4.410332 4.618840 4.235599 5.787237 6.039787 14 C 2.505530 2.636877 3.230767 1.316189 2.072548 15 H 3.486497 3.707534 4.133136 2.091815 2.415798 16 H 2.764349 2.450029 3.556108 2.093020 3.042585 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073356 1.824576 0.000000 14 C 5.926804 6.116775 6.842088 0.000000 15 H 6.842088 6.933993 7.797788 1.073356 0.000000 16 H 6.116775 6.481757 6.933993 1.074779 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869413 -0.458581 0.165906 2 1 0 -1.892253 -1.535059 0.138383 3 6 0 -0.540491 0.154144 0.534863 4 1 0 -0.643983 1.228587 0.643607 5 1 0 -0.201469 -0.242372 1.486891 6 6 0 0.540491 -0.154144 -0.534863 7 1 0 0.643983 -1.228587 -0.643607 8 1 0 0.201469 0.242372 -1.486891 9 6 0 1.869413 0.458581 -0.165906 10 1 0 1.892253 1.535059 -0.138383 11 6 0 -2.951443 0.223958 -0.143457 12 1 0 -2.966315 1.298592 -0.133899 13 1 0 -3.867097 -0.261665 -0.422459 14 6 0 2.951443 -0.223958 0.143457 15 1 0 3.867097 0.261665 0.422459 16 1 0 2.966315 -1.298592 0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947168 1.3670197 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578632776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.8055D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329061 0.000262015 0.000867092 2 1 -0.000052172 -0.000211790 -0.000229691 3 6 -0.000411775 -0.000491550 -0.000904513 4 1 -0.000126513 0.000114152 0.000042306 5 1 0.000035881 -0.000070356 0.000025037 6 6 0.000411783 0.000491553 0.000904528 7 1 0.000126513 -0.000114152 -0.000042305 8 1 -0.000035885 0.000070359 -0.000025037 9 6 -0.000329070 -0.000262026 -0.000867123 10 1 0.000052176 0.000211795 0.000229704 11 6 0.000113307 0.000066615 0.000325040 12 1 0.000004282 0.000002264 -0.000231427 13 1 -0.000120716 -0.000094753 -0.000272425 14 6 -0.000113312 -0.000066622 -0.000325056 15 1 0.000120720 0.000094757 0.000272435 16 1 -0.000004280 -0.000002260 0.000231435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904528 RMS 0.000327266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552724 RMS 0.000150745 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94936291D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28974 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253625 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R2 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R9 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R13 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A2 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A3 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A4 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A10 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A13 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A14 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A15 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A20 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D2 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D3 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D4 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D5 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D6 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D7 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D8 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D9 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D10 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D11 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D12 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D16 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D17 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D20 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D21 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D22 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D23 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D24 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D25 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030748 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869801 0.405886 -0.270425 2 1 0 -1.875032 1.406871 -0.667515 3 6 0 -0.565761 -0.341391 -0.407538 4 1 0 -0.688198 -1.364240 -0.067745 5 1 0 -0.265015 -0.373769 -1.450085 6 6 0 0.565761 0.341391 0.407538 7 1 0 0.688198 1.364240 0.067745 8 1 0 0.265015 0.373769 1.450085 9 6 0 1.869801 -0.405886 0.270425 10 1 0 1.875032 -1.406871 0.667515 11 6 0 -2.953216 -0.073324 0.303242 12 1 0 -2.986176 -1.067118 0.710869 13 1 0 -3.853126 0.505653 0.387491 14 6 0 2.953216 0.073324 -0.303242 15 1 0 3.853126 -0.505653 -0.387491 16 1 0 2.986176 1.067118 -0.710869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076884 0.000000 3 C 1.509219 2.199590 0.000000 4 H 2.137898 3.073655 1.084744 0.000000 5 H 2.138877 2.524926 1.085543 1.752422 0.000000 6 C 2.528983 2.872013 1.552702 2.169674 2.156944 7 H 2.752483 2.666941 2.169674 3.058991 2.496617 8 H 2.742011 3.182975 2.156944 2.496617 3.041502 9 C 3.864727 4.264926 2.528983 2.752483 2.742011 10 H 4.264926 4.874672 2.872013 2.666941 3.182975 11 C 1.316254 2.072638 2.505396 2.633325 3.223484 12 H 2.092600 3.042237 2.763317 2.444427 3.543328 13 H 2.091981 2.416213 3.486591 3.704120 4.126089 14 C 4.834580 5.022253 3.544865 3.921983 3.445599 15 H 5.796248 6.045490 4.421984 4.632821 4.255065 16 H 4.920542 4.873259 3.833037 4.452655 3.632195 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.509219 2.137898 2.138877 0.000000 10 H 2.199590 3.073655 2.524926 1.076884 0.000000 11 C 3.544866 3.921983 3.445599 4.834580 5.022253 12 H 3.833037 4.452655 3.632195 4.920542 4.873259 13 H 4.421984 4.632821 4.255065 5.796248 6.045490 14 C 2.505396 2.633325 3.223484 1.316254 2.072638 15 H 3.486591 3.704120 4.126089 2.091981 2.416213 16 H 2.763317 2.444427 3.543328 2.092600 3.042237 11 12 13 14 15 11 C 0.000000 12 H 1.074650 0.000000 13 H 1.073382 1.824770 0.000000 14 C 5.939299 6.132325 6.854948 0.000000 15 H 6.854948 6.949654 7.810867 1.073382 0.000000 16 H 6.132325 6.499639 6.949654 1.074650 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870761 -0.452826 0.170966 2 1 0 -1.889698 -1.529540 0.173656 3 6 0 -0.544782 0.175225 0.524623 4 1 0 -0.651189 1.252883 0.587873 5 1 0 -0.212950 -0.181114 1.494835 6 6 0 0.544782 -0.175225 -0.524623 7 1 0 0.651189 -1.252883 -0.587873 8 1 0 0.212950 0.181114 -1.494835 9 6 0 1.870761 0.452826 -0.170966 10 1 0 1.889698 1.529540 -0.173656 11 6 0 -2.958021 0.217310 -0.147325 12 1 0 -2.977737 1.291692 -0.161054 13 1 0 -3.874369 -0.278775 -0.404924 14 6 0 2.958021 -0.217310 0.147325 15 1 0 3.874369 0.278775 0.404924 16 1 0 2.977737 -1.291692 0.161054 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364481 1.3627371 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628356355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692534466 A.U. after 10 cycles Convg = 0.7711D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004379 -0.000187722 0.000077989 2 1 0.000025488 0.000020181 -0.000031289 3 6 -0.000240587 0.000055695 0.000030104 4 1 0.000033615 -0.000019106 0.000017290 5 1 0.000067538 0.000060977 -0.000005049 6 6 0.000240587 -0.000055696 -0.000030104 7 1 -0.000033615 0.000019106 -0.000017290 8 1 -0.000067538 -0.000060976 0.000005049 9 6 0.000004380 0.000187723 -0.000077989 10 1 -0.000025488 -0.000020180 0.000031289 11 6 0.000127284 0.000095976 -0.000017760 12 1 -0.000013293 0.000003805 -0.000003639 13 1 -0.000006453 -0.000016316 -0.000015596 14 6 -0.000127286 -0.000095978 0.000017756 15 1 0.000006453 0.000016316 0.000015596 16 1 0.000013294 -0.000003804 0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240587 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151904 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18218054D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325359 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R2 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R9 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A2 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A3 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A4 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A10 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A13 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A14 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A15 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A20 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D2 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D3 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D4 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D5 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D6 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D7 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D8 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D9 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D10 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D11 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D12 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D16 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D17 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D20 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D21 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D22 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D23 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D24 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D25 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008141 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869224 0.405501 -0.272189 2 1 0 -1.875451 1.405552 -0.671718 3 6 0 -0.564971 -0.340806 -0.409168 4 1 0 -0.686971 -1.364620 -0.072053 5 1 0 -0.262156 -0.370029 -1.451227 6 6 0 0.564971 0.340806 0.409168 7 1 0 0.686971 1.364620 0.072053 8 1 0 0.262156 0.370029 1.451227 9 6 0 1.869224 -0.405501 0.272189 10 1 0 1.875451 -1.405552 0.671718 11 6 0 -2.951419 -0.072681 0.304350 12 1 0 -2.983426 -1.065515 0.714376 13 1 0 -3.851588 0.505938 0.388258 14 6 0 2.951419 0.072681 -0.304350 15 1 0 3.851588 -0.505938 -0.388258 16 1 0 2.983426 1.065515 -0.714376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.508912 2.199104 0.000000 4 H 2.138014 3.073424 1.084769 0.000000 5 H 2.138749 2.522508 1.085559 1.752655 0.000000 6 C 2.528584 2.873614 1.552751 2.169656 2.156500 7 H 2.751825 2.668497 2.169656 3.058959 2.496043 8 H 2.741204 3.185681 2.156500 2.496043 3.040860 9 C 3.863944 4.265380 2.528584 2.751825 2.741204 10 H 4.265380 4.876105 2.873614 2.668497 3.185681 11 C 1.316131 2.072580 2.505221 2.634105 3.225307 12 H 2.092521 3.042209 2.763418 2.445740 3.546667 13 H 2.091899 2.416189 3.486361 3.704818 4.127353 14 C 4.832225 5.020973 3.542168 3.918887 3.440694 15 H 5.794125 6.044263 4.419694 4.629885 4.251030 16 H 4.917251 4.870948 3.829101 4.448589 3.624574 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.508912 2.138014 2.138749 0.000000 10 H 2.199104 3.073424 2.522508 1.076924 0.000000 11 C 3.542168 3.918887 3.440694 4.832225 5.020973 12 H 3.829101 4.448589 3.624574 4.917251 4.870948 13 H 4.419694 4.629885 4.251030 5.794125 6.044263 14 C 2.505221 2.634105 3.225307 1.316131 2.072580 15 H 3.486361 3.704818 4.127353 2.091899 2.416189 16 H 2.763418 2.445740 3.546667 2.092521 3.042209 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.851884 6.945959 7.808059 1.073380 0.000000 16 H 6.128269 6.495071 6.945959 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 -0.454176 0.169086 2 1 0 -1.890260 -1.530907 0.165355 3 6 0 -0.543872 0.169748 0.527397 4 1 0 -0.649510 1.246741 0.602560 5 1 0 -0.210047 -0.197588 1.492832 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.649510 -1.246741 -0.602560 8 1 0 0.210047 0.197588 -1.492832 9 6 0 1.870200 0.454176 -0.169086 10 1 0 1.890260 1.530907 -0.165355 11 6 0 -2.956243 0.218950 -0.146530 12 1 0 -2.974881 1.293409 -0.153823 13 1 0 -3.872959 -0.274552 -0.407748 14 6 0 2.956243 -0.218950 0.146530 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053269 1.3639169 1.3466843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977089173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.6060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027669 -0.000001151 0.000002106 2 1 -0.000002806 0.000005041 -0.000008523 3 6 -0.000068714 -0.000013189 -0.000039698 4 1 0.000019396 0.000004153 0.000001350 5 1 0.000002606 -0.000002535 0.000000924 6 6 0.000068714 0.000013190 0.000039698 7 1 -0.000019396 -0.000004153 -0.000001350 8 1 -0.000002605 0.000002534 -0.000000923 9 6 -0.000027669 0.000001150 -0.000002106 10 1 0.000002806 -0.000005041 0.000008523 11 6 -0.000026840 0.000001807 -0.000001774 12 1 -0.000002872 -0.000005692 0.000001484 13 1 0.000003592 -0.000000121 0.000006667 14 6 0.000026841 -0.000001806 0.000001776 15 1 -0.000003592 0.000000121 -0.000006667 16 1 0.000002872 0.000005692 -0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068714 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059789 RMS 0.000010276 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08705 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52241590D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00090 0.00208 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017116 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R2 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R9 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A2 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A3 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A4 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A10 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A13 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A14 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A15 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A20 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D2 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D3 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D4 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D5 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D6 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D7 3.14141 0.00000 -0.00003 -0.00013 -0.00016 3.14126 D8 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D9 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D10 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D11 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D12 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D16 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D17 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D20 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D21 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D22 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D23 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D24 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D25 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5065 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6797 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.8058 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9612 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9726 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3488 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.715 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3445 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.4122 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3445 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3488 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.9612 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9726 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6797 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8675 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -174.2691 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -55.8156 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.2899 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 6.7722 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 125.2258 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) -114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.9897 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.1899 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -1.0921 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.1081 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -58.2398 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.9374 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -62.8228 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 58.2398 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 62.8228 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 180.0 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -58.9374 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -64.2899 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) 114.6688 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 174.2691 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) -6.7722 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 55.8156 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) -125.2258 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869224 0.405501 -0.272189 2 1 0 -1.875451 1.405552 -0.671718 3 6 0 -0.564971 -0.340806 -0.409168 4 1 0 -0.686971 -1.364620 -0.072053 5 1 0 -0.262156 -0.370029 -1.451227 6 6 0 0.564971 0.340806 0.409168 7 1 0 0.686971 1.364620 0.072053 8 1 0 0.262156 0.370029 1.451227 9 6 0 1.869224 -0.405501 0.272189 10 1 0 1.875451 -1.405552 0.671718 11 6 0 -2.951419 -0.072681 0.304350 12 1 0 -2.983426 -1.065515 0.714376 13 1 0 -3.851588 0.505938 0.388258 14 6 0 2.951419 0.072681 -0.304350 15 1 0 3.851588 -0.505938 -0.388258 16 1 0 2.983426 1.065515 -0.714376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.508912 2.199104 0.000000 4 H 2.138014 3.073424 1.084769 0.000000 5 H 2.138749 2.522508 1.085559 1.752655 0.000000 6 C 2.528584 2.873614 1.552751 2.169656 2.156500 7 H 2.751825 2.668497 2.169656 3.058959 2.496043 8 H 2.741204 3.185681 2.156500 2.496043 3.040860 9 C 3.863944 4.265380 2.528584 2.751825 2.741204 10 H 4.265380 4.876105 2.873614 2.668497 3.185681 11 C 1.316131 2.072580 2.505221 2.634105 3.225307 12 H 2.092521 3.042209 2.763418 2.445740 3.546667 13 H 2.091899 2.416189 3.486361 3.704818 4.127353 14 C 4.832225 5.020973 3.542168 3.918887 3.440694 15 H 5.794125 6.044263 4.419694 4.629885 4.251030 16 H 4.917251 4.870948 3.829101 4.448589 3.624574 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.508912 2.138014 2.138749 0.000000 10 H 2.199104 3.073424 2.522508 1.076924 0.000000 11 C 3.542168 3.918887 3.440694 4.832225 5.020973 12 H 3.829101 4.448589 3.624574 4.917251 4.870948 13 H 4.419694 4.629885 4.251030 5.794125 6.044263 14 C 2.505221 2.634105 3.225307 1.316131 2.072580 15 H 3.486361 3.704818 4.127353 2.091899 2.416189 16 H 2.763418 2.445740 3.546667 2.092521 3.042209 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.851884 6.945959 7.808059 1.073380 0.000000 16 H 6.128269 6.495071 6.945959 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 -0.454176 0.169086 2 1 0 -1.890260 -1.530907 0.165355 3 6 0 -0.543872 0.169748 0.527397 4 1 0 -0.649510 1.246741 0.602560 5 1 0 -0.210047 -0.197588 1.492832 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.649510 -1.246741 -0.602560 8 1 0 0.210047 0.197588 -1.492832 9 6 0 1.870200 0.454176 -0.169086 10 1 0 1.890260 1.530907 -0.165355 11 6 0 -2.956243 0.218950 -0.146530 12 1 0 -2.974881 1.293409 -0.153823 13 1 0 -3.872959 -0.274552 -0.407748 14 6 0 2.956243 -0.218950 0.146530 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053269 1.3639169 1.3466843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268853 0.398238 0.273842 -0.049643 -0.045509 -0.082180 2 H 0.398238 0.459301 -0.040147 0.002211 -0.000553 -0.000137 3 C 0.273842 -0.040147 5.462989 0.391661 0.382656 0.234554 4 H -0.049643 0.002211 0.391661 0.499274 -0.022574 -0.043498 5 H -0.045509 -0.000553 0.382656 -0.022574 0.500985 -0.049134 6 C -0.082180 -0.000137 0.234554 -0.043498 -0.049134 5.462989 7 H -0.000107 0.001403 -0.043498 0.002813 -0.001045 0.391661 8 H 0.000959 0.000209 -0.049134 -0.001045 0.003368 0.382656 9 C 0.004460 -0.000032 -0.082180 -0.000107 0.000959 0.273842 10 H -0.000032 0.000000 -0.000137 0.001403 0.000209 -0.040147 11 C 0.544571 -0.040980 -0.080102 0.001785 0.000950 0.000763 12 H -0.054808 0.002310 -0.001951 0.002263 0.000058 0.000056 13 H -0.051141 -0.002115 0.002628 0.000055 -0.000059 -0.000070 14 C -0.000055 0.000002 0.000763 0.000182 0.000918 -0.080102 15 H 0.000001 0.000000 -0.000070 0.000000 -0.000010 0.002628 16 H -0.000001 0.000000 0.000056 0.000003 0.000062 -0.001951 7 8 9 10 11 12 1 C -0.000107 0.000959 0.004460 -0.000032 0.544571 -0.054808 2 H 0.001403 0.000209 -0.000032 0.000000 -0.040980 0.002310 3 C -0.043498 -0.049134 -0.082180 -0.000137 -0.080102 -0.001951 4 H 0.002813 -0.001045 -0.000107 0.001403 0.001785 0.002263 5 H -0.001045 0.003368 0.000959 0.000209 0.000950 0.000058 6 C 0.391661 0.382656 0.273842 -0.040147 0.000763 0.000056 7 H 0.499274 -0.022574 -0.049643 0.002211 0.000182 0.000003 8 H -0.022574 0.500985 -0.045509 -0.000553 0.000918 0.000062 9 C -0.049643 -0.045509 5.268853 0.398238 -0.000055 -0.000001 10 H 0.002211 -0.000553 0.398238 0.459301 0.000002 0.000000 11 C 0.000182 0.000918 -0.000055 0.000002 5.195556 0.399805 12 H 0.000003 0.000062 -0.000001 0.000000 0.399805 0.469531 13 H 0.000000 -0.000010 0.000001 0.000000 0.396010 -0.021668 14 C 0.001785 0.000950 0.544571 -0.040980 0.000000 0.000000 15 H 0.000055 -0.000059 -0.051141 -0.002115 0.000000 0.000000 16 H 0.002263 0.000058 -0.054808 0.002310 0.000000 0.000000 13 14 15 16 1 C -0.051141 -0.000055 0.000001 -0.000001 2 H -0.002115 0.000002 0.000000 0.000000 3 C 0.002628 0.000763 -0.000070 0.000056 4 H 0.000055 0.000182 0.000000 0.000003 5 H -0.000059 0.000918 -0.000010 0.000062 6 C -0.000070 -0.080102 0.002628 -0.001951 7 H 0.000000 0.001785 0.000055 0.002263 8 H -0.000010 0.000950 -0.000059 0.000058 9 C 0.000001 0.544571 -0.051141 -0.054808 10 H 0.000000 -0.040980 -0.002115 0.002310 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.466151 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.396010 0.399805 15 H 0.000000 0.396010 0.466151 -0.021668 16 H 0.000000 0.399805 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.207448 2 H 0.220290 3 C -0.451931 4 H 0.215216 5 H 0.228721 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.204339 13 H 0.210218 14 C -0.419405 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012842 3 C -0.007994 6 C -0.007994 9 C 0.012842 11 C -0.004848 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3288 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977089173D+02 E-N=-9.643706300787D+02 KE= 2.312831656873D+02 1|1|UNPC-CHWS-108|FOpt|RHF|3-21G|C6H10|RR1210|22-Oct-2012|0||# opt hf/ 3-21g geom=connectivity||Ci||0,1|C,-1.8692239198,0.405501337,-0.272188 8404|H,-1.8754510179,1.4055521843,-0.6717182862|C,-0.5649708549,-0.340 806037,-0.4091677939|H,-0.6869707152,-1.3646196045,-0.0720528356|H,-0. 2621556238,-0.3700294771,-1.4512269891|C,0.5649708533,0.340806031,0.40 91677893|H,0.6869707139,1.3646195974,0.0720528279|H,0.2621556172,0.370 0294788,1.4512269829|C,1.8692239193,-0.4055013415,0.2721888375|H,1.875 4510177,-1.4055521888,0.6717182833|C,-2.9514185758,-0.0726811457,0.304 3501904|H,-2.9834261975,-1.0655145786,0.7143761611|H,-3.8515876855,0.5 059384414,0.3882577197|C,2.9514185763,0.0726811425,-0.3043501902|H,3.8 5158769,-0.5059384399,-0.3882577089|H,2.9834262027,1.0655145807,-0.714 3761479||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|RMSD=6.060 e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.0299744,1.4158019,- 1.4457763,-0.4407178,-1.2192927,-1.6077984|PG=C01 [X(C6H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:57:57 2012.