Entering Link 1 = C:\G09W\l1.exe PID= 3952. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\dl2310\3rdyearlab\trial4.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; ------ trial4 ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.58446 -0.16022 0.01151 H -1.90999 -1.17894 0.0453 C -1.27082 0.59166 1.31838 H -0.23907 0.45757 1.5682 H -1.47355 1.63411 1.18757 C -1.44817 0.46838 -1.18133 H -1.12265 1.4871 -1.21512 H -1.6661 -0.05403 -2.08935 C -2.15034 0.0362 2.45394 H -1.94761 -1.00625 2.58474 H -3.18209 0.17029 2.20411 C -1.8367 0.78808 3.76081 H -1.51117 1.8068 3.72702 C -1.97299 0.15948 4.95364 H -1.75506 0.68189 5.86166 H -2.29851 -0.85924 4.98743 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(1,6) 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(3,9) 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(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 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(1,3,9) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,9) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(3,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(3,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -30.0 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(6,1,3,9) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(3,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -1.584463 -0.160219 0.011508 2 1 0 -1.909991 -1.178939 0.045295 3 6 0 -1.270820 0.591662 1.318375 4 1 0 -0.239071 0.457567 1.568201 5 1 0 -1.473552 1.634106 1.187573 6 6 0 -1.448174 0.468377 -1.181329 7 1 0 -1.122646 1.487097 -1.215116 8 1 0 -1.666096 -0.054034 -2.089347 9 6 0 -2.150340 0.036199 2.453939 10 1 0 -1.947608 -1.006245 2.584742 11 1 0 -3.182089 0.170295 2.204113 12 6 0 -1.836697 0.788080 3.760806 13 1 0 -1.511169 1.806800 3.727019 14 6 0 -1.972985 0.159484 4.953643 15 1 0 -1.755064 0.681895 5.861661 16 1 0 -2.298514 -0.859235 4.987431 --------------------------------------------------------------------- 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 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 1.355200 2.105120 2.509019 3.003658 2.640315 7 H 2.105120 3.052261 2.691159 3.096368 2.432624 8 H 2.105120 2.425200 3.490808 3.959267 3.691218 9 C 2.514809 2.708485 1.540000 2.148263 2.148263 10 H 2.732978 2.545589 2.148263 2.468846 3.024610 11 H 2.732978 2.845902 2.148263 3.024610 2.468846 12 C 3.875582 4.204707 2.514809 2.732978 2.732978 13 H 4.204707 4.756972 2.708485 2.845902 2.545589 14 C 4.967682 5.087949 3.727598 3.815302 4.075197 15 H 5.912914 6.108749 4.569911 4.558768 4.778395 16 H 5.075264 4.967682 4.077159 4.203142 4.619116 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.727598 4.077159 4.569911 0.000000 10 H 4.075197 4.619116 4.778395 1.070000 0.000000 11 H 3.815302 4.203142 4.558768 1.070000 1.747303 12 C 4.967682 5.075263 5.912914 1.540000 2.148263 13 H 5.087949 4.967682 6.108749 2.272510 3.067328 14 C 6.165121 6.367042 7.052906 2.509019 2.640315 15 H 7.052906 7.150461 7.985490 3.490808 3.691218 16 H 6.367042 6.734948 7.150461 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126117 -0.474150 -1.874649 2 1 0 -0.199411 -1.492869 -1.840862 3 6 0 0.439760 0.277731 -0.567782 4 1 0 1.471509 0.143636 -0.317956 5 1 0 0.237028 1.320176 -0.698585 6 6 0 0.262406 0.154446 -3.067486 7 1 0 0.587934 1.173166 -3.101273 8 1 0 0.044484 -0.367964 -3.975504 9 6 0 -0.439760 -0.277731 0.567782 10 1 0 -0.237028 -1.320176 0.698585 11 1 0 -1.471509 -0.143636 0.317956 12 6 0 -0.126117 0.474150 1.874649 13 1 0 0.199411 1.492869 1.840862 14 6 0 -0.262406 -0.154446 3.067486 15 1 0 -0.044484 0.367964 3.975504 16 1 0 -0.587934 -1.173166 3.101273 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753041 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 210.9458804080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.680294542 A.U. after 11 cycles Convg = 0.5238D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278820 0.398196 0.277539 -0.045504 -0.045351 0.540405 2 H 0.398196 0.446657 -0.032422 0.001060 0.001724 -0.038773 3 C 0.277539 -0.032422 5.451121 0.382889 0.392744 -0.085311 4 H -0.045504 0.001060 0.382889 0.492632 -0.022753 -0.001327 5 H -0.045351 0.001724 0.392744 -0.022753 0.490198 -0.000133 6 C 0.540405 -0.038773 -0.085311 -0.001327 -0.000133 5.213514 7 H -0.054113 0.001977 -0.001583 0.000271 0.001584 0.400332 8 H -0.051049 -0.001300 0.002666 -0.000059 0.000062 0.393662 9 C -0.079870 -0.002282 0.235494 -0.046820 -0.044334 0.002974 10 H -0.001007 0.001669 -0.044334 -0.001510 0.003005 0.000064 11 H 0.000297 0.000477 -0.046820 0.003303 -0.001510 0.000133 12 C 0.004563 0.000020 -0.079870 0.000297 -0.001007 -0.000074 13 H 0.000020 0.000001 -0.002282 0.000477 0.001669 0.000000 14 C -0.000074 0.000000 0.002974 0.000133 0.000064 0.000000 15 H 0.000000 0.000000 -0.000074 -0.000003 0.000001 0.000000 16 H 0.000000 0.000000 0.000020 0.000007 0.000001 0.000000 7 8 9 10 11 12 1 C -0.054113 -0.051049 -0.079870 -0.001007 0.000297 0.004563 2 H 0.001977 -0.001300 -0.002282 0.001669 0.000477 0.000020 3 C -0.001583 0.002666 0.235494 -0.044334 -0.046820 -0.079870 4 H 0.000271 -0.000059 -0.046820 -0.001510 0.003303 0.000297 5 H 0.001584 0.000062 -0.044334 0.003005 -0.001510 -0.001007 6 C 0.400332 0.393662 0.002974 0.000064 0.000133 -0.000074 7 H 0.463262 -0.018968 0.000020 0.000001 0.000007 0.000000 8 H -0.018968 0.465117 -0.000074 0.000001 -0.000003 0.000000 9 C 0.000020 -0.000074 5.451121 0.392744 0.382889 0.277539 10 H 0.000001 0.000001 0.392744 0.490198 -0.022753 -0.045351 11 H 0.000007 -0.000003 0.382889 -0.022753 0.492632 -0.045504 12 C 0.000000 0.000000 0.277539 -0.045351 -0.045504 5.278820 13 H 0.000000 0.000000 -0.032422 0.001724 0.001060 0.398196 14 C 0.000000 0.000000 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000000 0.000000 0.002666 0.000062 -0.000059 -0.051049 16 H 0.000000 0.000000 -0.001583 0.001584 0.000271 -0.054113 13 14 15 16 1 C 0.000020 -0.000074 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 C -0.002282 0.002974 -0.000074 0.000020 4 H 0.000477 0.000133 -0.000003 0.000007 5 H 0.001669 0.000064 0.000001 0.000001 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.032422 -0.085311 0.002666 -0.001583 10 H 0.001724 -0.000133 0.000062 0.001584 11 H 0.001060 -0.001327 -0.000059 0.000271 12 C 0.398196 0.540405 -0.051049 -0.054113 13 H 0.446657 -0.038773 -0.001300 0.001977 14 C -0.038773 5.213514 0.393662 0.400332 15 H -0.001300 0.393662 0.465117 -0.018968 16 H 0.001977 0.400332 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.222873 2 H 0.222995 3 C -0.452752 4 H 0.236906 5 H 0.224036 6 C -0.425466 7 H 0.207209 8 H 0.209944 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 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 -0.008312 9 C 0.008190 12 C 0.000122 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= -41.9822 YY= -36.4403 ZZ= -39.2127 XY= 1.8031 XZ= 0.5225 YZ= -0.0158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7705 YY= 2.7715 ZZ= -0.0010 XY= 1.8031 XZ= 0.5225 YZ= -0.0158 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= -81.7918 YYYY= -95.3663 ZZZZ= -1071.2698 XXXY= -9.0514 XXXZ= 56.7449 YYYX= -6.1622 YYYZ= -7.2139 ZZZX= 58.2875 ZZZY= 0.8690 XXYY= -32.5328 XXZZ= -230.1077 YYZZ= -194.8794 XXYZ= -4.9184 YYXZ= 16.9268 ZZXY= 10.9775 N-N= 2.109458804080D+02 E-N=-9.599511011775D+02 KE= 2.311246842230D+02 Symmetry AG KE= 1.171338531239D+02 Symmetry AU KE= 1.139908310991D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014080576 0.045543702 -0.038385811 2 1 0.000376583 -0.002994115 0.003972425 3 6 -0.018413943 -0.029643035 -0.013130704 4 1 0.010402922 -0.000480725 0.003593886 5 1 0.000446696 0.009172875 -0.002336384 6 6 -0.008557595 -0.031814774 0.043376911 7 1 -0.000141099 0.002100409 -0.004811792 8 1 0.001197906 0.003257406 -0.004692919 9 6 0.018413943 0.029643035 0.013130704 10 1 -0.000446696 -0.009172875 0.002336384 11 1 -0.010402922 0.000480725 -0.003593886 12 6 -0.014080576 -0.045543702 0.038385811 13 1 -0.000376583 0.002994115 -0.003972425 14 6 0.008557595 0.031814774 -0.043376911 15 1 -0.001197906 -0.003257406 0.004692919 16 1 0.000141099 -0.002100409 0.004811792 ------------------------------------------------------------------- Cartesian Forces: Max 0.045543702 RMS 0.018709219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840184 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=-1.52786219D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012014 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 7.33D-09 for atom 13. 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 0.01093 0.00000 0.02820 0.02820 2.05021 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R8 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 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 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 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 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A10 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A11 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A12 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D2 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D3 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D4 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D5 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 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 -0.01353 -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 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 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 -1.54206 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 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00543 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 0.104877 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560148 -0.120512 -0.018049 2 1 0 -1.865678 -1.148761 0.033255 3 6 0 -1.265780 0.575135 1.306130 4 1 0 -0.224480 0.419443 1.567881 5 1 0 -1.431660 1.637067 1.177528 6 6 0 -1.454619 0.462924 -1.191040 7 1 0 -1.158697 1.491110 -1.270615 8 1 0 -1.662852 -0.068799 -2.099387 9 6 0 -2.155380 0.052726 2.466184 10 1 0 -1.989500 -1.009206 2.594786 11 1 0 -3.196680 0.208418 2.204433 12 6 0 -1.861012 0.748373 3.790363 13 1 0 -1.555482 1.776622 3.739059 14 6 0 -1.966541 0.164937 4.963354 15 1 0 -1.758308 0.696660 5.871701 16 1 0 -2.262463 -0.863249 5.042929 --------------------------------------------------------------------- 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 2.142600 2.740050 1.084924 0.000000 5 H 2.129553 3.042790 1.082476 1.758484 0.000000 6 C 1.314322 2.065283 2.506813 3.021056 2.643720 7 H 2.080243 3.028006 2.736804 3.174632 2.467634 8 H 2.084512 2.399087 3.488534 3.969402 3.701568 9 C 2.560414 2.728853 1.552424 2.160972 2.166688 10 H 2.793031 2.568316 2.166688 2.492161 3.053288 11 H 2.779542 2.885743 2.160972 3.046917 2.492161 12 C 3.917841 4.208919 2.560414 2.779542 2.793031 13 H 4.208919 4.731497 2.728853 2.885743 2.568316 14 C 5.006097 5.103122 3.746279 3.824759 4.097040 15 H 5.949470 6.124097 4.593668 4.577373 4.798575 16 H 5.163177 5.033467 4.126256 4.227840 4.677941 6 7 8 9 10 6 C 0.000000 7 H 1.072879 0.000000 8 H 1.072933 1.836941 0.000000 9 C 3.746279 4.126256 4.593668 0.000000 10 H 4.097040 4.677941 4.798575 1.082476 0.000000 11 H 3.824759 4.227840 4.577373 1.084924 1.758484 12 C 5.006097 5.163177 5.949470 1.524476 2.129553 13 H 5.103122 5.033467 6.124097 2.225288 3.042790 14 C 6.182833 6.424462 7.073130 2.506813 2.643720 15 H 7.073130 7.211336 8.008326 3.488534 3.701568 16 H 6.424462 6.828041 7.211336 2.736804 2.467634 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.969402 2.084512 2.399087 1.072933 0.000000 16 H 3.174632 2.080243 3.028006 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150432 -0.434443 -1.904206 2 1 0 -0.155098 -1.462691 -1.852902 3 6 0 0.444800 0.261204 -0.580027 4 1 0 1.486100 0.105513 -0.318276 5 1 0 0.278920 1.323137 -0.708629 6 6 0 0.255961 0.148993 -3.077197 7 1 0 0.551883 1.177180 -3.156772 8 1 0 0.047728 -0.382730 -3.985544 9 6 0 -0.444800 -0.261204 0.580027 10 1 0 -0.278920 -1.323137 0.708629 11 1 0 -1.486100 -0.105513 0.318276 12 6 0 -0.150432 0.434443 1.904206 13 1 0 0.155098 1.462691 1.852902 14 6 0 -0.255961 -0.148993 3.077197 15 1 0 -0.047728 0.382730 3.985544 16 1 0 -0.551883 -1.177180 3.156772 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162849 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 211.2487309485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113115 0.002390018 0.006048943 2 1 0.000841031 -0.002252777 0.001738042 3 6 -0.003981262 -0.005623024 -0.001835493 4 1 0.000758240 0.000415447 0.000799989 5 1 0.002038869 0.002037423 0.001488888 6 6 -0.001302695 -0.000760234 0.000798355 7 1 -0.000040152 0.001159542 -0.003084317 8 1 0.000780401 0.001667755 -0.001169676 9 6 0.003981262 0.005623024 0.001835493 10 1 -0.002038869 -0.002037423 -0.001488888 11 1 -0.000758240 -0.000415447 -0.000799989 12 6 -0.000113115 -0.002390018 -0.006048943 13 1 -0.000841031 0.002252777 -0.001738042 14 6 0.001302695 0.000760234 -0.000798355 15 1 -0.000780401 -0.001667755 0.001169676 16 1 0.000040152 -0.001159542 0.003084317 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048943 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843762 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=-2.53124852D-03 EMin= 2.34633989D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693797 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 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 15. 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 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R7 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R8 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 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 0.00558 0.00499 2.08847 A3 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A4 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 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 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A10 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A11 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A12 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 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 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D2 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D3 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D4 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D5 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 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 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D19 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 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 -1.54206 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 0.243327 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519068 -0.130669 0.005444 2 1 0 -1.744675 -1.182524 0.059784 3 6 0 -1.227637 0.544381 1.328922 4 1 0 -0.209030 0.317078 1.634199 5 1 0 -1.302897 1.621047 1.211217 6 6 0 -1.490970 0.469240 -1.164374 7 1 0 -1.276168 1.518218 -1.260540 8 1 0 -1.680147 -0.063115 -2.076812 9 6 0 -2.193523 0.083481 2.443392 10 1 0 -2.118263 -0.993186 2.561097 11 1 0 -3.212130 0.310783 2.138116 12 6 0 -1.902092 0.758530 3.766870 13 1 0 -1.676484 1.810385 3.712530 14 6 0 -1.930190 0.158621 4.936688 15 1 0 -1.741013 0.690976 5.849126 16 1 0 -2.144992 -0.890357 5.032855 --------------------------------------------------------------------- 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 2.137644 2.661915 1.087391 0.000000 5 H 2.137552 3.062838 1.085693 1.753794 0.000000 6 C 1.314973 2.071534 2.508289 3.081968 2.646783 7 H 2.092976 3.042493 2.766953 3.310745 2.474040 8 H 2.089569 2.412941 3.488960 4.010029 3.713469 9 C 2.538571 2.736022 1.545124 2.155824 2.162310 10 H 2.763030 2.536136 2.162310 2.494214 3.053067 11 H 2.758555 2.950059 2.155824 3.045091 2.494214 12 C 3.884033 4.187476 2.538571 2.758555 2.763030 13 H 4.187476 4.722785 2.736022 2.950059 2.536136 14 C 4.956801 5.061351 3.695723 3.727457 4.051089 15 H 5.905335 6.084940 4.551625 4.500265 4.750492 16 H 5.122867 4.997704 4.076657 4.093497 4.649859 6 7 8 9 10 6 C 0.000000 7 H 1.075055 0.000000 8 H 1.073188 1.824860 0.000000 9 C 3.695723 4.076657 4.551625 0.000000 10 H 4.051089 4.649859 4.750492 1.085693 0.000000 11 H 3.727457 4.093497 4.500265 1.087391 1.753794 12 C 4.956801 5.122867 5.905335 1.514008 2.137552 13 H 5.061351 4.997704 6.084940 2.204595 3.062838 14 C 6.124732 6.378235 7.021457 2.508289 2.646783 15 H 7.021457 7.172710 7.961963 3.488960 3.713469 16 H 6.378235 6.794330 7.172710 2.766953 2.474040 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661915 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 4.010029 2.089569 2.412941 1.073188 0.000000 16 H 3.310745 2.092976 3.042493 1.075055 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191512 -0.444600 -1.880713 2 1 0 -0.034096 -1.496454 -1.826373 3 6 0 0.482943 0.230450 -0.557235 4 1 0 1.501550 0.003148 -0.251958 5 1 0 0.407683 1.307117 -0.674940 6 6 0 0.219610 0.155309 -3.050531 7 1 0 0.434412 1.204288 -3.146698 8 1 0 0.030433 -0.377046 -3.962969 9 6 0 -0.482943 -0.230450 0.557235 10 1 0 -0.407683 -1.307117 0.674940 11 1 0 -1.501550 -0.003148 0.251958 12 6 0 -0.191512 0.444600 1.880713 13 1 0 0.034096 1.496454 1.826373 14 6 0 -0.219610 -0.155309 3.050531 15 1 0 -0.030433 0.377046 3.962969 16 1 0 -0.434412 -1.204288 3.146698 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869087 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260057703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.690495145 A.U. after 11 cycles Convg = 0.3797D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115283 -0.000347454 0.002474670 2 1 0.001015088 -0.000100433 -0.000180836 3 6 0.000060800 0.000420442 -0.001338735 4 1 -0.000595871 -0.000363860 0.000155593 5 1 0.001107580 -0.000346745 -0.000033068 6 6 -0.001008217 0.000931111 -0.001189279 7 1 0.000070821 -0.000323763 0.000022384 8 1 -0.000385542 0.000098704 -0.000143676 9 6 -0.000060800 -0.000420442 0.001338735 10 1 -0.001107580 0.000346745 0.000033068 11 1 0.000595871 0.000363860 -0.000155593 12 6 -0.001115283 0.000347454 -0.002474670 13 1 -0.001015088 0.000100433 0.000180836 14 6 0.001008217 -0.000931111 0.001189279 15 1 0.000385542 -0.000098704 0.000143676 16 1 -0.000070821 0.000323763 -0.000022384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474670 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459744 RMS 0.000504082 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=-1.38465070D-03 EMin= 1.23155046D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845457 RMS(Int)= 0.03608769 Iteration 2 RMS(Cart)= 0.04752561 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 4.59D-09 for atom 11. 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 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R7 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R8 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 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 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 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 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A10 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A11 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A12 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 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 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D2 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D3 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D4 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D5 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 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 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D19 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 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 0.29701 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 0.421344 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425876 -0.164524 0.036816 2 1 0 -1.521710 -1.238344 0.064246 3 6 0 -1.161355 0.483413 1.369950 4 1 0 -0.203240 0.140752 1.754899 5 1 0 -1.091249 1.561657 1.255650 6 6 0 -1.549146 0.471718 -1.109012 7 1 0 -1.476947 1.542116 -1.183890 8 1 0 -1.736575 -0.045763 -2.030910 9 6 0 -2.259805 0.144448 2.402364 10 1 0 -2.329911 -0.933796 2.516664 11 1 0 -3.217920 0.487109 2.017415 12 6 0 -1.995284 0.792386 3.735498 13 1 0 -1.899450 1.866205 3.708068 14 6 0 -1.872014 0.156143 4.881326 15 1 0 -1.684585 0.673624 5.803224 16 1 0 -1.944213 -0.914255 4.956205 --------------------------------------------------------------------- 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 2.130690 2.549230 1.087928 0.000000 5 H 2.139447 3.073230 1.086549 1.748366 0.000000 6 C 1.316405 2.074029 2.509137 3.181664 2.643721 7 H 2.098894 3.048083 2.782544 3.496088 2.469919 8 H 2.094309 2.420350 3.489520 4.088796 3.715067 9 C 2.527196 2.814906 1.545111 2.156080 2.165400 10 H 2.749309 2.600057 2.165400 2.501533 3.058059 11 H 2.749331 3.109532 2.156080 3.045845 2.501533 12 C 3.862660 4.222111 2.527196 2.749331 2.749309 13 H 4.222111 4.801911 2.814906 3.109532 2.600057 14 C 4.875565 5.027083 3.597486 3.543951 3.966181 15 H 5.832742 6.051283 4.468095 4.343647 4.671304 16 H 5.003114 4.920854 3.927794 3.793730 4.533409 6 7 8 9 10 6 C 0.000000 7 H 1.075440 0.000000 8 H 1.073691 1.818299 0.000000 9 C 3.597486 3.927794 4.468095 0.000000 10 H 3.966181 4.533409 4.671304 1.086549 0.000000 11 H 3.543951 3.793730 4.343647 1.087928 1.748366 12 C 4.875565 5.003114 5.832742 1.505669 2.139447 13 H 5.027083 4.920854 6.051283 2.190699 3.073230 14 C 6.007327 6.234088 6.916510 2.509137 2.643721 15 H 6.916510 7.043945 7.867266 3.489520 3.715067 16 H 6.234088 6.629696 7.043945 2.782544 2.469919 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 4.088796 2.094309 2.420350 1.073691 0.000000 16 H 3.496088 2.098894 3.048083 1.075440 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284704 -0.478455 -1.849341 2 1 0 0.188870 -1.552274 -1.821911 3 6 0 0.549225 0.169482 -0.516207 4 1 0 1.507340 -0.173179 -0.131258 5 1 0 0.619331 1.247727 -0.630507 6 6 0 0.161434 0.157787 -2.995169 7 1 0 0.233633 1.228186 -3.070048 8 1 0 -0.025995 -0.359694 -3.917067 9 6 0 -0.549225 -0.169482 0.516207 10 1 0 -0.619331 -1.247727 0.630507 11 1 0 -1.507340 0.173179 0.131258 12 6 0 -0.284704 0.478455 1.849341 13 1 0 -0.188870 1.552274 1.821911 14 6 0 -0.161434 -0.157787 2.995169 15 1 0 0.025995 0.359694 3.917067 16 1 0 -0.233633 -1.228186 3.070048 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481232 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512945352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692174745 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785417 -0.001800015 -0.001594253 2 1 0.000756370 0.000760231 -0.000928137 3 6 0.004190352 0.003447728 0.000028362 4 1 -0.001336118 -0.000430174 0.000385863 5 1 -0.000544334 -0.000918455 -0.000561149 6 6 -0.001311974 0.001027668 -0.000687908 7 1 0.000898095 -0.000500758 0.001393831 8 1 -0.000055130 -0.000907209 0.000645478 9 6 -0.004190352 -0.003447728 -0.000028362 10 1 0.000544334 0.000918455 0.000561149 11 1 0.001336118 0.000430174 -0.000385863 12 6 0.000785417 0.001800015 0.001594253 13 1 -0.000756370 -0.000760231 0.000928137 14 6 0.001311974 -0.001027668 0.000687908 15 1 0.000055130 0.000907209 -0.000645478 16 1 -0.000898095 0.000500758 -0.001393831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190352 RMS 0.001427761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317643 RMS 0.000813543 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=-1.11532201D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699621 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283412 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 3.59D-08 for atom 15. 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 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R7 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R8 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 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 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 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 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A10 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A11 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A12 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 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 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D2 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D3 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D4 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D5 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 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 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D19 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D20 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -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 0.218496 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389149 -0.185959 0.050288 2 1 0 -1.406087 -1.263497 0.048827 3 6 0 -1.131191 0.451680 1.391241 4 1 0 -0.213983 0.055074 1.818101 5 1 0 -0.999791 1.523132 1.276758 6 6 0 -1.587114 0.469221 -1.073380 7 1 0 -1.565842 1.543009 -1.118826 8 1 0 -1.763374 -0.038117 -2.002903 9 6 0 -2.289969 0.176181 2.381073 10 1 0 -2.421368 -0.895271 2.495557 11 1 0 -3.207177 0.572787 1.954213 12 6 0 -2.032011 0.813820 3.722026 13 1 0 -2.015073 1.891358 3.723487 14 6 0 -1.834046 0.158640 4.845695 15 1 0 -1.657786 0.665978 5.775217 16 1 0 -1.855318 -0.915148 4.891140 --------------------------------------------------------------------- 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 2.136416 2.508001 1.086635 0.000000 5 H 2.139350 3.072164 1.085533 1.750926 0.000000 6 C 1.315706 2.072301 2.506498 3.227642 2.641747 7 H 2.094607 3.043914 2.771346 3.559075 2.461632 8 H 2.092247 2.416363 3.487087 4.124242 3.711702 9 C 2.524912 2.879807 1.548687 2.154372 2.167567 10 H 2.747351 2.674485 2.167567 2.496928 3.058599 11 H 2.739681 3.200994 2.154372 3.040684 2.496928 12 C 3.859338 4.266077 2.524912 2.739681 2.747351 13 H 4.266077 4.881301 2.879807 3.200994 2.674485 14 C 4.828313 5.021510 3.537389 3.435353 3.910899 15 H 5.794202 6.047956 4.420687 4.256353 4.626425 16 H 4.917609 4.875567 3.826470 3.616473 4.443073 6 7 8 9 10 6 C 0.000000 7 H 1.074960 0.000000 8 H 1.073532 1.822243 0.000000 9 C 3.537389 3.826470 4.420687 0.000000 10 H 3.910899 4.443073 4.626425 1.085533 0.000000 11 H 3.435353 3.616473 4.256353 1.086635 1.750926 12 C 4.828313 4.917609 5.794202 1.507077 2.139350 13 H 5.021510 4.875567 6.047956 2.195330 3.072164 14 C 5.932359 6.128941 6.851788 2.506498 2.641747 15 H 6.851788 6.950214 7.810637 3.487087 3.711702 16 H 6.128941 6.499695 6.950214 2.771346 2.461632 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 4.124242 2.092247 2.416363 1.073532 0.000000 16 H 3.559075 2.094607 3.043914 1.074960 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321431 -0.499889 -1.835869 2 1 0 0.304493 -1.577428 -1.837330 3 6 0 0.579389 0.137749 -0.494916 4 1 0 1.496597 -0.258857 -0.068056 5 1 0 0.710788 1.209202 -0.609400 6 6 0 0.123466 0.155290 -2.959538 7 1 0 0.144738 1.229078 -3.004983 8 1 0 -0.052794 -0.352048 -3.889060 9 6 0 -0.579389 -0.137749 0.494916 10 1 0 -0.710788 -1.209202 0.609400 11 1 0 -1.496597 0.258857 0.068056 12 6 0 -0.321431 0.499889 1.835869 13 1 0 -0.304493 1.577428 1.837330 14 6 0 -0.123466 -0.155290 2.959538 15 1 0 0.052794 0.352048 3.889060 16 1 0 -0.144738 -1.229078 3.004983 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220195 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938091684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692458177 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001434754 -0.001518444 -0.000628618 2 1 -0.000709397 0.000457639 -0.000134117 3 6 0.001941992 0.001404108 -0.000136977 4 1 -0.000641729 0.000002379 -0.000260819 5 1 -0.000481873 -0.000385171 -0.000231416 6 6 0.000713629 0.000765373 -0.001056759 7 1 -0.000241516 -0.000138968 0.000637860 8 1 -0.000618952 -0.000296616 0.000346586 9 6 -0.001941992 -0.001404108 0.000136977 10 1 0.000481873 0.000385171 0.000231416 11 1 0.000641729 -0.000002379 0.000260819 12 6 -0.001434754 0.001518444 0.000628618 13 1 0.000709397 -0.000457639 0.000134117 14 6 -0.000713629 -0.000765373 0.001056759 15 1 0.000618952 0.000296616 -0.000346586 16 1 0.000241516 0.000138968 -0.000637860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941992 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032724 RMS 0.000475286 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=-4.48875266D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877880 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013974 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 4.46D-09 for atom 11. 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 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R7 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R8 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 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 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 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 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A10 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A11 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A12 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 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 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D2 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D3 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D4 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D5 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 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 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D19 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 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 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94801 -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 0.028507 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377095 -0.189289 0.050923 2 1 0 -1.409743 -1.265866 0.050424 3 6 0 -1.127375 0.452811 1.393659 4 1 0 -0.213165 0.059938 1.827700 5 1 0 -1.002281 1.524000 1.275899 6 6 0 -1.581287 0.469034 -1.070358 7 1 0 -1.563083 1.542964 -1.109008 8 1 0 -1.778460 -0.036695 -1.996346 9 6 0 -2.293785 0.175051 2.378655 10 1 0 -2.418879 -0.896139 2.496415 11 1 0 -3.207995 0.567924 1.944614 12 6 0 -2.044065 0.817150 3.721391 13 1 0 -2.011417 1.893727 3.721890 14 6 0 -1.839873 0.158827 4.842672 15 1 0 -1.642700 0.664556 5.768660 16 1 0 -1.858077 -0.915103 4.881323 --------------------------------------------------------------------- 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 2.138641 2.519576 1.085596 0.000000 5 H 2.139255 3.074275 1.084879 1.752332 0.000000 6 C 1.316189 2.072548 2.505530 3.230767 2.636877 7 H 2.093020 3.042585 2.764349 3.556108 2.450029 8 H 2.091815 2.415798 3.486497 4.133136 3.707534 9 C 2.528122 2.877226 1.551734 2.155407 2.168805 10 H 2.750524 2.671690 2.168805 2.495282 3.058346 11 H 2.740735 3.191308 2.155407 3.039855 2.495282 12 C 3.863950 4.268175 2.528122 2.740735 2.750524 13 H 4.268175 4.881056 2.877226 3.191308 2.671690 14 C 4.826614 5.018008 3.534086 3.427246 3.909876 15 H 5.787238 6.039787 4.410332 4.235599 4.618840 16 H 4.908249 4.864321 3.816924 3.602922 4.436292 6 7 8 9 10 6 C 0.000000 7 H 1.074779 0.000000 8 H 1.073356 1.824576 0.000000 9 C 3.534086 3.816924 4.410332 0.000000 10 H 3.909876 4.436292 4.618840 1.084879 0.000000 11 H 3.427246 3.602922 4.235599 1.085596 1.752332 12 C 4.826614 4.908249 5.787238 1.509170 2.139255 13 H 5.018008 4.864321 6.039787 2.199514 3.074275 14 C 5.926805 6.116776 6.842088 2.505530 2.636877 15 H 6.842088 6.933993 7.797789 3.486497 3.707534 16 H 6.116776 6.481757 6.933993 2.764349 2.450029 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 4.133136 2.091815 2.415798 1.073356 0.000000 16 H 3.556108 2.093020 3.042585 1.074779 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333485 -0.503219 -1.835234 2 1 0 0.300837 -1.579797 -1.835733 3 6 0 0.583205 0.138880 -0.492498 4 1 0 1.497415 -0.253993 -0.058457 5 1 0 0.708299 1.210069 -0.610258 6 6 0 0.129293 0.155103 -2.956515 7 1 0 0.147497 1.229033 -2.995165 8 1 0 -0.067880 -0.350625 -3.882503 9 6 0 -0.583205 -0.138880 0.492498 10 1 0 -0.708299 -1.210069 0.610258 11 1 0 -1.497415 0.253993 0.058457 12 6 0 -0.333485 0.503219 1.835234 13 1 0 -0.300837 1.579797 1.835733 14 6 0 -0.129293 -0.155103 2.956515 15 1 0 0.067880 0.350625 3.882503 16 1 0 -0.147497 -1.229033 2.995165 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947187 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578611375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000934072 0.000111026 0.000209855 2 1 0.000299726 0.000101426 -0.000015022 3 6 0.001070145 0.000083356 -0.000277849 4 1 0.000000711 0.000074891 0.000035439 5 1 -0.000067711 -0.000089046 -0.000135324 6 6 -0.000336276 0.000070460 0.000070010 7 1 0.000208711 -0.000094745 0.000032362 8 1 0.000300650 -0.000023687 -0.000082607 9 6 -0.001070145 -0.000083356 0.000277849 10 1 0.000067711 0.000089046 0.000135324 11 1 -0.000000711 -0.000074891 -0.000035439 12 6 0.000934072 -0.000111026 -0.000209855 13 1 -0.000299726 -0.000101426 0.000015022 14 6 0.000336276 -0.000070460 -0.000070010 15 1 -0.000300650 0.000023687 0.000082607 16 1 -0.000208711 0.000094745 -0.000032362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070145 RMS 0.000327272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552708 RMS 0.000150747 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 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743108 trying DSYEV. 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=-5.94954246D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253535 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 4.99D-09 for atom 11. 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 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R7 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R8 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 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 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 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 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A10 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A11 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A12 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 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 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D2 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D3 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D4 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D5 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 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 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D19 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D20 1.13043 0.00012 -0.01513 0.00144 -0.01369 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 -0.01548 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 0.028763 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.467996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387162 -0.187162 0.048132 2 1 0 -1.424964 -1.263381 0.050096 3 6 0 -1.131878 0.457104 1.388838 4 1 0 -0.210790 0.072439 1.815489 5 1 0 -1.016964 1.528971 1.268152 6 6 0 -1.578190 0.469605 -1.076452 7 1 0 -1.547930 1.543030 -1.117870 8 1 0 -1.770173 -0.037135 -2.003009 9 6 0 -2.289282 0.170757 2.383476 10 1 0 -2.404196 -0.901110 2.504162 11 1 0 -3.210370 0.555422 1.956825 12 6 0 -2.033998 0.815023 3.724182 13 1 0 -1.996196 1.891242 3.722218 14 6 0 -1.842970 0.158256 4.848767 15 1 0 -1.650987 0.664996 5.775323 16 1 0 -1.873230 -0.915169 4.890184 --------------------------------------------------------------------- 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 2.138877 2.524925 1.085543 0.000000 5 H 2.137898 3.073655 1.084744 1.752422 0.000000 6 C 1.316254 2.072638 2.505396 3.223485 2.633325 7 H 2.092600 3.042237 2.763317 3.543329 2.444427 8 H 2.091981 2.416213 3.486591 4.126089 3.704120 9 C 2.528983 2.872013 1.552702 2.156944 2.169674 10 H 2.752483 2.666941 2.169674 2.496617 3.058991 11 H 2.742011 3.182976 2.156944 3.041502 2.496617 12 C 3.864727 4.264926 2.528983 2.742011 2.752483 13 H 4.264926 4.874673 2.872013 3.182976 2.666941 14 C 4.834580 5.022253 3.544865 3.445598 3.921982 15 H 5.796248 6.045490 4.421984 4.255064 4.632821 16 H 4.920541 4.873259 3.833036 3.632193 4.452655 6 7 8 9 10 6 C 0.000000 7 H 1.074650 0.000000 8 H 1.073382 1.824770 0.000000 9 C 3.544865 3.833036 4.421984 0.000000 10 H 3.921982 4.452655 4.632821 1.084744 0.000000 11 H 3.445598 3.632193 4.255064 1.085543 1.752422 12 C 4.834580 4.920541 5.796248 1.509219 2.137898 13 H 5.022253 4.873259 6.045490 2.199590 3.073655 14 C 5.939298 6.132324 6.854947 2.505396 2.633325 15 H 6.854947 6.949653 7.810866 3.486591 3.704120 16 H 6.132324 6.499637 6.949653 2.763317 2.444427 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524925 1.076884 0.000000 14 C 3.223485 1.316254 2.072638 0.000000 15 H 4.126089 2.091981 2.416213 1.073382 0.000000 16 H 3.543329 2.092600 3.042237 1.074650 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323418 -0.501093 -1.838025 2 1 0 0.285616 -1.577311 -1.836061 3 6 0 0.578702 0.143174 -0.497319 4 1 0 1.499790 -0.241492 -0.070668 5 1 0 0.693616 1.215041 -0.618005 6 6 0 0.132390 0.155674 -2.962609 7 1 0 0.162650 1.229100 -3.004027 8 1 0 -0.059593 -0.351066 -3.889166 9 6 0 -0.578702 -0.143174 0.497319 10 1 0 -0.693616 -1.215041 0.618005 11 1 0 -1.499790 0.241492 0.070668 12 6 0 -0.323418 0.501093 1.838025 13 1 0 -0.285616 1.577311 1.836061 14 6 0 -0.132390 -0.155674 2.962609 15 1 0 0.059593 0.351066 3.889166 16 1 0 -0.162650 -1.229100 3.004027 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364395 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628399621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004566 0.000203178 -0.000006123 2 1 0.000017097 -0.000030738 0.000028258 3 6 -0.000018692 -0.000041653 -0.000244552 4 1 -0.000028382 -0.000057128 0.000065083 5 1 -0.000012392 0.000024810 0.000032016 6 6 -0.000038441 -0.000093624 0.000124441 7 1 0.000003496 -0.000005095 -0.000012900 8 1 0.000021484 0.000008628 -0.000003822 9 6 0.000018692 0.000041653 0.000244552 10 1 0.000012392 -0.000024810 -0.000032016 11 1 0.000028382 0.000057128 -0.000065083 12 6 -0.000004566 -0.000203178 0.000006123 13 1 -0.000017097 0.000030738 -0.000028258 14 6 0.000038441 0.000093624 -0.000124441 15 1 -0.000021484 -0.000008628 0.000003822 16 1 -0.000003496 0.000005095 0.000012900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244552 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151898 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 2.2683D-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=-3.18195762D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325274 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 4.90D-09 for atom 11. 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 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R7 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R8 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 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 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 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 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A10 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A11 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A12 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 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 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D2 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D3 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D4 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D5 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D6 2.00725 0.00000 -0.00596 0.00006 -0.00590 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 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D19 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00590 -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 0.008306 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385482 -0.187510 0.048935 2 1 0 -1.420569 -1.263861 0.050247 3 6 0 -1.130733 0.455924 1.389796 4 1 0 -0.211610 0.068589 1.818309 5 1 0 -1.013059 1.527607 1.269910 6 6 0 -1.579683 0.469480 -1.074832 7 1 0 -1.552105 1.542997 -1.115637 8 1 0 -1.771180 -0.037072 -2.001589 9 6 0 -2.290427 0.171937 2.382518 10 1 0 -2.408101 -0.899746 2.502404 11 1 0 -3.209550 0.559273 1.954005 12 6 0 -2.035678 0.815371 3.723379 13 1 0 -2.000591 1.891722 3.722067 14 6 0 -1.841477 0.158381 4.847146 15 1 0 -1.649980 0.664933 5.773903 16 1 0 -1.869055 -0.915136 4.887951 --------------------------------------------------------------------- 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 2.138749 2.522508 1.085559 0.000000 5 H 2.138014 3.073424 1.084769 1.752655 0.000000 6 C 1.316131 2.072580 2.505221 3.225307 2.634105 7 H 2.092521 3.042209 2.763418 3.546667 2.445740 8 H 2.091899 2.416189 3.486361 4.127353 3.704818 9 C 2.528584 2.873614 1.552751 2.156500 2.169656 10 H 2.751825 2.668497 2.169656 2.496043 3.058959 11 H 2.741204 3.185681 2.156500 3.040860 2.496043 12 C 3.863944 4.265380 2.528584 2.741204 2.751825 13 H 4.265380 4.876104 2.873614 3.185681 2.668497 14 C 4.832225 5.020973 3.542168 3.440695 3.918887 15 H 5.794125 6.044263 4.419694 4.251030 4.629885 16 H 4.917251 4.870948 3.829101 3.624574 4.448589 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073380 1.824698 0.000000 9 C 3.542168 3.829101 4.419694 0.000000 10 H 3.918887 4.448589 4.629885 1.084769 0.000000 11 H 3.440695 3.624574 4.251030 1.085559 1.752655 12 C 4.832225 4.917251 5.794125 1.508912 2.138014 13 H 5.020973 4.870948 6.044263 2.199104 3.073424 14 C 5.935919 6.128269 6.851884 2.505221 2.634105 15 H 6.851884 6.945959 7.808059 3.486361 3.704818 16 H 6.128269 6.495071 6.945959 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072580 0.000000 15 H 4.127353 2.091899 2.416189 1.073380 0.000000 16 H 3.546667 2.092521 3.042209 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325098 -0.501441 -1.837222 2 1 0 0.290011 -1.577792 -1.835910 3 6 0 0.579847 0.141993 -0.496361 4 1 0 1.498970 -0.245342 -0.067848 5 1 0 0.697521 1.213677 -0.616247 6 6 0 0.130897 0.155549 -2.960989 7 1 0 0.158475 1.229066 -3.001794 8 1 0 -0.060600 -0.351003 -3.887746 9 6 0 -0.579847 -0.141993 0.496361 10 1 0 -0.697521 -1.213677 0.616247 11 1 0 -1.498970 0.245342 0.067848 12 6 0 -0.325098 0.501441 1.837222 13 1 0 -0.290011 1.577792 1.835910 14 6 0 -0.130897 -0.155549 2.960989 15 1 0 0.060600 0.351003 3.887746 16 1 0 -0.158475 -1.229066 3.001794 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053274 1.3639169 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977083600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005010 0.000002217 0.000027234 2 1 0.000006096 -0.000008066 -0.000001949 3 6 0.000050088 -0.000004587 -0.000062766 4 1 -0.000000160 0.000002711 0.000002571 5 1 -0.000005366 -0.000003050 0.000018901 6 6 0.000004339 -0.000002668 -0.000026479 7 1 0.000001279 0.000005777 -0.000002793 8 1 -0.000006447 0.000002822 0.000002751 9 6 -0.000050088 0.000004587 0.000062766 10 1 0.000005366 0.000003050 -0.000018901 11 1 0.000000160 -0.000002711 -0.000002571 12 6 0.000005010 -0.000002217 -0.000027234 13 1 -0.000006096 0.000008066 0.000001949 14 6 -0.000004339 0.000002668 0.000026479 15 1 0.000006447 -0.000002822 -0.000002751 16 1 -0.000001279 -0.000005777 0.000002793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062766 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059776 RMS 0.000010275 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 0.08706 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 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52200595D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99732 0.00085 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017124 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.19D-10 for atom 15. 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R7 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R8 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 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 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 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 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A10 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A11 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A12 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 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 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D2 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D3 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D4 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D5 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D6 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D7 -3.14141 0.00000 0.00003 0.00013 0.00015 -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 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D19 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 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 0.000565 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036691D-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(1,6) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,9) 1.5528 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -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(2,1,6) 119.6797 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8058 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9726 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9612 -DE/DX = 0.0 ! ! A6 A(1,3,9) 111.3488 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.715 -DE/DX = 0.0 ! ! A8 A(4,3,9) 108.3445 -DE/DX = 0.0 ! ! A9 A(5,3,9) 109.4122 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8227 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8675 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3095 -DE/DX = 0.0 ! ! A13 A(3,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 55.8156 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.2691 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -64.2899 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -125.2258 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -6.7722 -DE/DX = 0.0 ! ! D6 D(6,1,3,9) 114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.9897 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1899 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 1.0921 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.1081 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(1,3,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(1,3,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) -62.8228 -DE/DX = 0.0 ! ! D15 D(4,3,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,9,12) 58.9374 -DE/DX = 0.0 ! ! D17 D(5,3,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,9,11) 62.8228 -DE/DX = 0.0 ! ! D19 D(5,3,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(3,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(3,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2258 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385482 -0.187510 0.048935 2 1 0 -1.420569 -1.263861 0.050247 3 6 0 -1.130733 0.455924 1.389796 4 1 0 -0.211610 0.068589 1.818309 5 1 0 -1.013059 1.527607 1.269910 6 6 0 -1.579683 0.469480 -1.074832 7 1 0 -1.552105 1.542997 -1.115637 8 1 0 -1.771180 -0.037072 -2.001589 9 6 0 -2.290427 0.171937 2.382518 10 1 0 -2.408101 -0.899746 2.502404 11 1 0 -3.209550 0.559273 1.954005 12 6 0 -2.035678 0.815371 3.723379 13 1 0 -2.000591 1.891722 3.722067 14 6 0 -1.841477 0.158381 4.847146 15 1 0 -1.649980 0.664933 5.773903 16 1 0 -1.869055 -0.915136 4.887951 --------------------------------------------------------------------- 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 2.138749 2.522508 1.085559 0.000000 5 H 2.138014 3.073424 1.084769 1.752655 0.000000 6 C 1.316131 2.072580 2.505221 3.225307 2.634105 7 H 2.092521 3.042209 2.763418 3.546667 2.445740 8 H 2.091899 2.416189 3.486361 4.127353 3.704818 9 C 2.528584 2.873614 1.552751 2.156500 2.169656 10 H 2.751825 2.668497 2.169656 2.496043 3.058959 11 H 2.741204 3.185681 2.156500 3.040860 2.496043 12 C 3.863944 4.265380 2.528584 2.741204 2.751825 13 H 4.265380 4.876104 2.873614 3.185681 2.668497 14 C 4.832225 5.020973 3.542168 3.440695 3.918887 15 H 5.794125 6.044263 4.419694 4.251030 4.629885 16 H 4.917251 4.870948 3.829101 3.624574 4.448589 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073380 1.824698 0.000000 9 C 3.542168 3.829101 4.419694 0.000000 10 H 3.918887 4.448589 4.629885 1.084769 0.000000 11 H 3.440695 3.624574 4.251030 1.085559 1.752655 12 C 4.832225 4.917251 5.794125 1.508912 2.138014 13 H 5.020973 4.870948 6.044263 2.199104 3.073424 14 C 5.935919 6.128269 6.851884 2.505221 2.634105 15 H 6.851884 6.945959 7.808059 3.486361 3.704818 16 H 6.128269 6.495071 6.945959 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072580 0.000000 15 H 4.127353 2.091899 2.416189 1.073380 0.000000 16 H 3.546667 2.092521 3.042209 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325098 -0.501441 -1.837222 2 1 0 0.290011 -1.577792 -1.835910 3 6 0 0.579847 0.141993 -0.496361 4 1 0 1.498970 -0.245342 -0.067848 5 1 0 0.697521 1.213677 -0.616247 6 6 0 0.130897 0.155549 -2.960989 7 1 0 0.158475 1.229066 -3.001794 8 1 0 -0.060600 -0.351003 -3.887746 9 6 0 -0.579847 -0.141993 0.496361 10 1 0 -0.697521 -1.213677 0.616247 11 1 0 -1.498970 0.245342 0.067848 12 6 0 -0.325098 0.501441 1.837222 13 1 0 -0.290011 1.577792 1.835910 14 6 0 -0.130897 -0.155549 2.960989 15 1 0 0.060600 0.351003 3.887746 16 1 0 -0.158475 -1.229066 3.001794 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053274 1.3639169 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 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 -0.045509 -0.049643 0.544571 2 H 0.398238 0.459301 -0.040147 -0.000553 0.002211 -0.040980 3 C 0.273842 -0.040147 5.462989 0.382656 0.391661 -0.080102 4 H -0.045509 -0.000553 0.382656 0.500985 -0.022574 0.000950 5 H -0.049643 0.002211 0.391661 -0.022574 0.499274 0.001785 6 C 0.544571 -0.040980 -0.080102 0.000950 0.001785 5.195556 7 H -0.054808 0.002310 -0.001951 0.000058 0.002263 0.399805 8 H -0.051141 -0.002115 0.002628 -0.000059 0.000055 0.396010 9 C -0.082180 -0.000137 0.234554 -0.049134 -0.043498 0.000763 10 H -0.000107 0.001403 -0.043498 -0.001045 0.002813 0.000182 11 H 0.000959 0.000209 -0.049134 0.003368 -0.001045 0.000918 12 C 0.004460 -0.000032 -0.082180 0.000959 -0.000107 -0.000055 13 H -0.000032 0.000000 -0.000137 0.000209 0.001403 0.000002 14 C -0.000055 0.000002 0.000763 0.000918 0.000182 0.000000 15 H 0.000001 0.000000 -0.000070 -0.000010 0.000000 0.000000 16 H -0.000001 0.000000 0.000056 0.000062 0.000003 0.000000 7 8 9 10 11 12 1 C -0.054808 -0.051141 -0.082180 -0.000107 0.000959 0.004460 2 H 0.002310 -0.002115 -0.000137 0.001403 0.000209 -0.000032 3 C -0.001951 0.002628 0.234554 -0.043498 -0.049134 -0.082180 4 H 0.000058 -0.000059 -0.049134 -0.001045 0.003368 0.000959 5 H 0.002263 0.000055 -0.043498 0.002813 -0.001045 -0.000107 6 C 0.399805 0.396010 0.000763 0.000182 0.000918 -0.000055 7 H 0.469531 -0.021668 0.000056 0.000003 0.000062 -0.000001 8 H -0.021668 0.466151 -0.000070 0.000000 -0.000010 0.000001 9 C 0.000056 -0.000070 5.462989 0.391661 0.382656 0.273842 10 H 0.000003 0.000000 0.391661 0.499274 -0.022574 -0.049643 11 H 0.000062 -0.000010 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000001 0.000001 0.273842 -0.049643 -0.045509 5.268853 13 H 0.000000 0.000000 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000000 0.000000 -0.080102 0.001785 0.000950 0.544571 15 H 0.000000 0.000000 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000000 0.000000 -0.001951 0.002263 0.000058 -0.054808 13 14 15 16 1 C -0.000032 -0.000055 0.000001 -0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C -0.000137 0.000763 -0.000070 0.000056 4 H 0.000209 0.000918 -0.000010 0.000062 5 H 0.001403 0.000182 0.000000 0.000003 6 C 0.000002 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.040147 -0.080102 0.002628 -0.001951 10 H 0.002211 0.001785 0.000055 0.002263 11 H -0.000553 0.000950 -0.000059 0.000058 12 C 0.398238 0.544571 -0.051141 -0.054808 13 H 0.459301 -0.040980 -0.002115 0.002310 14 C -0.040980 5.195556 0.396010 0.399805 15 H -0.002115 0.396010 0.466151 -0.021668 16 H 0.002310 0.399805 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.207448 2 H 0.220290 3 C -0.451931 4 H 0.228721 5 H 0.215216 6 C -0.419405 7 H 0.204339 8 H 0.210218 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 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 -0.004848 9 C -0.007994 12 C 0.012842 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= -42.3707 YY= -36.1910 ZZ= -38.6251 XY= -0.0169 XZ= 1.3074 YZ= -0.1490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3084 YY= 2.8713 ZZ= 0.4372 XY= -0.0169 XZ= 1.3074 YZ= -0.1490 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= -97.8957 YYYY= -93.8629 ZZZZ= -998.7218 XXXY= -0.3574 XXXZ= 53.1461 YYYX= 1.2292 YYYZ= -12.1173 ZZZX= 68.0033 ZZZY= -7.0307 XXYY= -34.8033 XXZZ= -222.3011 YYZZ= -181.7192 XXYZ= -5.0423 YYXZ= 14.3021 ZZXY= 2.8469 N-N= 2.130977083600D+02 E-N=-9.643706285941D+02 KE= 2.312831655129D+02 Symmetry AG KE= 1.171603307304D+02 Symmetry AU KE= 1.141228347826D+02 1|1|UNPC-CHWS-103|FOpt|RHF|3-21G|C6H10|DL2310|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||trial4||0,1|C,-1.3854821494,-0.1875099983,0.0 489349759|H,-1.4205685917,-1.2638609939,0.0502469618|C,-1.1307325261,0 .4559240454,1.3897963752|H,-0.2116099287,0.0685885317,1.8183092469|H,- 1.0130592629,1.5276072417,1.2699096935|C,-1.5796832215,0.4694798126,-1 .0748316111|H,-1.5521051832,1.5429966293,-1.1156373125|H,-1.7711801302 ,-0.0370722981,-2.0015890852|C,-2.2904273839,0.1719370455,2.3825177222 |H,-2.4081006471,-0.8997461509,2.5024044039|H,-3.2095499813,0.55927255 91,1.9540048505|C,-2.0356777606,0.8153710892,3.7233791215|H,-2.0005913 183,1.8917220848,3.7220671355|C,-1.8414766885,0.1583812782,4.847145708 5|H,-1.6499797798,0.6649333889,5.7739031826|H,-1.8690547268,-0.9151355 384,4.8879514099||Version=EM64W-G09RevC.01|State=1-AG|HF=-231.6925353| RMSD=3.298e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=-2.4597394, 2.1347125,0.325027,-0.0125467,0.9720326,-0.1107725|PG=CI [X(C6H10)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:24:12 2012.