Entering Link 1 = C:\G09W\l1.exe PID= 3452. 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\sl2810\YEAR 3\Computational Labs\MODULE 3\Hexadiene 1 Anti \AntiOptimisation.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.76204 -1.1319 -0.59624 C 0.76852 -0.96873 -0.54745 H -1.02341 -1.81215 -1.37971 H -1.10984 -1.51564 0.34008 H 1.11632 -0.58499 -1.48376 H 1.02989 -0.28848 0.23603 C 1.42231 -2.33692 -0.2787 C 2.65789 -2.60502 -0.76658 H 0.90101 -3.07586 0.29325 H 3.11214 -3.55564 -0.57986 H 3.17918 -1.86608 -1.33853 C -1.41583 0.23628 -0.86499 C -2.65141 0.50439 -0.3771 H -0.89454 0.97523 -1.43693 H -3.10567 1.45501 -0.56383 H -3.1727 -0.23455 0.19484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762039 -1.131900 -0.596235 2 6 0 0.768515 -0.968732 -0.547449 3 1 0 -1.023414 -1.812154 -1.379713 4 1 0 -1.109842 -1.515637 0.340076 5 1 0 1.116319 -0.584995 -1.483760 6 1 0 1.029890 -0.288478 0.236029 7 6 0 1.422308 -2.336916 -0.278697 8 6 0 2.657887 -2.605017 -0.766585 9 1 0 0.901014 -3.075857 0.293245 10 1 0 3.112145 -3.555639 -0.579856 11 1 0 3.179181 -1.866076 -1.338528 12 6 0 -1.415832 0.236284 -0.864987 13 6 0 -2.651410 0.504386 -0.377100 14 1 0 -0.894538 0.975226 -1.436930 15 1 0 -3.105669 1.455007 -0.563829 16 1 0 -3.172704 -0.234555 0.194844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 2.514809 1.540000 2.732978 2.732978 2.148263 8 C 3.727598 2.509019 3.815302 4.075197 2.640315 9 H 2.708485 2.272510 2.845902 2.545589 3.067328 10 H 4.569910 3.490808 4.558767 4.778395 3.691218 11 H 4.077159 2.691159 4.203142 4.619116 2.432624 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.727598 3.003658 2.640315 4.075197 14 H 2.272510 2.708485 2.790944 3.067328 2.545589 15 H 3.490808 4.569911 3.959267 3.691218 4.778395 16 H 2.691159 4.077159 3.096368 2.432624 4.619116 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.003658 1.355200 0.000000 9 H 2.790944 1.070000 2.105120 0.000000 10 H 3.959267 2.105120 1.070000 2.425200 0.000000 11 H 3.096368 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912914 13 C 3.815302 4.967682 6.165121 5.087949 7.052906 14 H 2.845902 4.204707 5.087949 4.756972 6.108749 15 H 4.558767 5.912914 7.052906 6.108749 7.985489 16 H 4.203141 5.075263 6.367042 4.967681 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.075263 0.000000 13 C 6.367042 1.355200 0.000000 14 H 4.967682 1.070000 2.105120 0.000000 15 H 7.150460 2.105120 1.070000 2.425200 0.000000 16 H 6.734948 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 -0.413094 0.239379 2 6 0 -0.604112 0.413094 -0.239379 3 1 0 0.453883 -0.707970 1.256915 4 1 0 0.705598 -1.284487 -0.373219 5 1 0 -0.705598 1.284487 0.373219 6 1 0 -0.453883 0.707970 -1.256915 7 6 0 -1.882488 -0.439273 -0.135328 8 6 0 -3.077006 0.156562 0.098496 9 1 0 -1.827576 -1.501943 -0.247648 10 1 0 -3.965228 -0.435667 0.170793 11 1 0 -3.131918 1.219232 0.210817 12 6 0 1.882488 0.439273 0.135328 13 6 0 3.077006 -0.156562 -0.098496 14 1 0 1.827576 1.501943 0.247648 15 1 0 3.965228 0.435667 -0.170792 16 1 0 3.131918 -1.219232 -0.210818 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753030 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458807665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680294542 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.235494 0.382889 0.392744 -0.044334 -0.046820 2 C 0.235494 5.451121 -0.046820 -0.044334 0.392744 0.382889 3 H 0.382889 -0.046820 0.492632 -0.022753 -0.001510 0.003303 4 H 0.392744 -0.044334 -0.022753 0.490198 0.003005 -0.001510 5 H -0.044334 0.392744 -0.001510 0.003005 0.490198 -0.022753 6 H -0.046820 0.382889 0.003303 -0.001510 -0.022753 0.492632 7 C -0.079870 0.277539 0.000297 -0.001007 -0.045351 -0.045504 8 C 0.002974 -0.085311 0.000133 0.000064 -0.000133 -0.001327 9 H -0.002282 -0.032422 0.000477 0.001669 0.001724 0.001060 10 H -0.000074 0.002666 -0.000003 0.000001 0.000062 -0.000059 11 H 0.000020 -0.001583 0.000007 0.000001 0.001584 0.000271 12 C 0.277539 -0.079870 -0.045504 -0.045351 -0.001007 0.000297 13 C -0.085311 0.002974 -0.001327 -0.000133 0.000064 0.000133 14 H -0.032422 -0.002282 0.001060 0.001724 0.001669 0.000477 15 H 0.002666 -0.000074 -0.000059 0.000062 0.000001 -0.000003 16 H -0.001583 0.000020 0.000271 0.001584 0.000001 0.000007 7 8 9 10 11 12 1 C -0.079870 0.002974 -0.002282 -0.000074 0.000020 0.277539 2 C 0.277539 -0.085311 -0.032422 0.002666 -0.001583 -0.079870 3 H 0.000297 0.000133 0.000477 -0.000003 0.000007 -0.045504 4 H -0.001007 0.000064 0.001669 0.000001 0.000001 -0.045351 5 H -0.045351 -0.000133 0.001724 0.000062 0.001584 -0.001007 6 H -0.045504 -0.001327 0.001060 -0.000059 0.000271 0.000297 7 C 5.278820 0.540405 0.398196 -0.051049 -0.054113 0.004563 8 C 0.540405 5.213514 -0.038773 0.393662 0.400332 -0.000074 9 H 0.398196 -0.038773 0.446657 -0.001300 0.001977 0.000020 10 H -0.051049 0.393662 -0.001300 0.465117 -0.018968 0.000000 11 H -0.054113 0.400332 0.001977 -0.018968 0.463262 0.000000 12 C 0.004563 -0.000074 0.000020 0.000000 0.000000 5.278820 13 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 14 H 0.000020 0.000000 0.000001 0.000000 0.000000 0.398196 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 13 14 15 16 1 C -0.085311 -0.032422 0.002666 -0.001583 2 C 0.002974 -0.002282 -0.000074 0.000020 3 H -0.001327 0.001060 -0.000059 0.000271 4 H -0.000133 0.001724 0.000062 0.001584 5 H 0.000064 0.001669 0.000001 0.000001 6 H 0.000133 0.000477 -0.000003 0.000007 7 C -0.000074 0.000020 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.452752 2 C -0.452752 3 H 0.236906 4 H 0.224036 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 C -0.425466 9 H 0.222995 10 H 0.209944 11 H 0.207209 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 2 C 0.008190 7 C 0.000122 8 C -0.008312 12 C 0.000122 13 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= -0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= -0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3572 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= -18.9093 YYYX= -0.5440 YYYZ= 3.7502 ZZZX= 0.2718 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6347 YYXZ= -1.0083 ZZXY= -1.4117 N-N= 2.109458807665D+02 E-N=-9.599511018408D+02 KE= 2.311246842305D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008173987 0.035037471 -0.009785698 2 6 -0.008173964 -0.035037443 0.009785749 3 1 -0.002053807 -0.007972739 -0.007320199 4 1 -0.005112894 -0.003998668 0.006904263 5 1 0.005112894 0.003998663 -0.006904265 6 1 0.002053799 0.007972741 0.007320192 7 6 0.052826785 0.011173645 -0.028817410 8 6 -0.049637999 0.002642669 0.022272283 9 1 -0.004002148 0.000881652 0.002844673 10 1 0.005443464 -0.000228088 -0.002094260 11 1 0.004502018 -0.001731170 -0.002078414 12 6 -0.052826781 -0.011173652 0.028817405 13 6 0.049638016 -0.002642658 -0.022272249 14 1 0.004002124 -0.000881671 -0.002844721 15 1 -0.005443445 0.000228103 0.002094297 16 1 -0.004502048 0.001731146 0.002078354 ------------------------------------------------------------------- Cartesian Forces: Max 0.052826785 RMS 0.018709220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840187 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=-1.52786211D-02 EMin= 2.36824101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012004 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R9 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A2 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A3 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A4 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A14 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A17 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 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 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D6 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D7 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D8 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D11 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D12 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D13 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D14 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D15 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D16 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D17 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D18 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D19 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D20 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D21 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D22 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D23 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D24 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00543 D25 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 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 0.00543 D29 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.097353 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 -0.768975 -1.118512 -0.611105 2 6 0 0.775451 -0.982120 -0.532579 3 1 0 -1.018338 -1.799366 -1.418146 4 1 0 -1.139500 -1.536117 0.316295 5 1 0 1.145977 -0.564515 -1.459979 6 1 0 1.024815 -0.301265 0.274462 7 6 0 1.471125 -2.317784 -0.295795 8 6 0 2.660767 -2.617536 -0.767327 9 1 0 0.942399 -3.039977 0.297637 10 1 0 3.116998 -3.567815 -0.567304 11 1 0 3.207564 -1.917593 -1.369125 12 6 0 -1.464649 0.217153 -0.847889 13 6 0 -2.654291 0.516905 -0.376357 14 1 0 -0.935922 0.939345 -1.441321 15 1 0 -3.110521 1.467183 -0.576380 16 1 0 -3.201088 -0.183039 0.225441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 1.084924 2.160972 0.000000 4 H 1.082476 2.166689 1.758484 0.000000 5 H 2.166688 1.082476 2.492161 3.053288 0.000000 6 H 2.160972 1.084924 3.046917 2.492161 1.758484 7 C 2.560414 1.524476 2.779542 2.793031 2.129553 8 C 3.746279 2.506813 3.824759 4.097040 2.643720 9 H 2.728853 2.225288 2.885743 2.568316 3.042790 10 H 4.593668 3.488534 4.577373 4.798575 3.701568 11 H 4.126256 2.736804 4.227840 4.677942 2.467634 12 C 1.524476 2.560414 2.142600 2.129553 2.793031 13 C 2.506813 3.746279 3.021056 2.643720 4.097040 14 H 2.225288 2.728853 2.740050 3.042790 2.568316 15 H 3.488534 4.593668 3.969401 3.701568 4.798575 16 H 2.736803 4.126256 3.174632 2.467634 4.677941 6 7 8 9 10 6 H 0.000000 7 C 2.142600 0.000000 8 C 3.021056 1.314322 0.000000 9 H 2.740050 1.073907 2.065283 0.000000 10 H 3.969402 2.084512 1.072933 2.399087 0.000000 11 H 3.174632 2.080243 1.072879 3.028006 1.836941 12 C 2.779542 3.917841 5.006097 4.208919 5.949470 13 C 3.824759 5.006097 6.182833 5.103122 7.073130 14 H 2.885743 4.208919 5.103122 4.731497 6.124097 15 H 4.577373 5.949470 7.073130 6.124097 8.008326 16 H 4.227840 5.163177 6.424462 5.033467 7.211336 11 12 13 14 15 11 H 0.000000 12 C 5.163177 0.000000 13 C 6.424462 1.314322 0.000000 14 H 5.033467 1.073907 2.065283 0.000000 15 H 7.211336 2.084512 1.072933 2.399087 0.000000 16 H 6.828041 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 -0.396741 0.250762 2 6 0 -0.618239 0.396741 -0.250762 3 1 0 0.458293 -0.672841 1.287703 4 1 0 0.723619 -1.302451 -0.332624 5 1 0 -0.723619 1.302451 0.332624 6 1 0 -0.458293 0.672841 -1.287703 7 6 0 -1.912591 -0.400635 -0.137312 8 6 0 -3.086559 0.139233 0.103073 9 1 0 -1.838847 -1.463815 -0.269546 10 1 0 -3.974190 -0.460309 0.165084 11 1 0 -3.187526 1.197661 0.246617 12 6 0 1.912591 0.400635 0.137312 13 6 0 3.086559 -0.139233 -0.103073 14 1 0 1.838847 1.463815 0.269546 15 1 0 3.974190 0.460309 -0.165083 16 1 0 3.187526 -1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162856 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487310995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688455771 A.U. after 11 cycles Convg = 0.3017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002319187 0.006550815 -0.001595686 2 6 -0.002319190 -0.006550818 0.001595686 3 1 0.000136698 -0.001146622 -0.000232550 4 1 -0.000468588 -0.003207539 0.000130272 5 1 0.000468589 0.003207544 -0.000130275 6 1 -0.000136693 0.001146613 0.000232549 7 6 -0.004041327 0.004936711 -0.001269331 8 6 -0.001533523 -0.000724057 -0.000190493 9 1 -0.001727962 0.000260230 0.002397816 10 1 0.001874148 0.000703467 -0.000866754 11 1 0.002849186 -0.001183927 -0.001157422 12 6 0.004041331 -0.004936703 0.001269344 13 6 0.001533519 0.000724056 0.000190483 14 1 0.001727959 -0.000260233 -0.002397821 15 1 -0.001874144 -0.000703463 0.000866763 16 1 -0.002849188 0.001183926 0.001157420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006550818 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843765 RMS 0.001850570 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=-2.53124609D-03 EMin= 2.34634031D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693812 RMS(Int)= 0.00282822 Iteration 2 RMS(Cart)= 0.00384258 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R2 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R3 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R9 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R10 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R11 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 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 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A2 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A3 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A4 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A14 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A15 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A16 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A17 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 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 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D6 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D7 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D8 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D11 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D12 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D13 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D14 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D15 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D16 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D17 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D18 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D19 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D20 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D21 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D22 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D23 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D24 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D25 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 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 0.00543 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 0.199245 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759240 -1.137244 -0.660850 2 6 0 0.765717 -0.963387 -0.482834 3 1 0 -0.938849 -1.790353 -1.511503 4 1 0 -1.170330 -1.622880 0.218862 5 1 0 1.176806 -0.477751 -1.362546 6 1 0 0.945325 -0.310278 0.367819 7 6 0 1.469023 -2.285451 -0.259840 8 6 0 2.623462 -2.619858 -0.793313 9 1 0 0.969372 -2.971852 0.403073 10 1 0 3.092149 -3.561642 -0.580925 11 1 0 3.150609 -1.965912 -1.464294 12 6 0 -1.462546 0.184820 -0.883845 13 6 0 -2.616986 0.519227 -0.350371 14 1 0 -0.962896 0.871220 -1.546757 15 1 0 -3.085672 1.461011 -0.562760 16 1 0 -3.144132 -0.134719 0.320609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545124 0.000000 3 H 1.087391 2.155824 0.000000 4 H 1.085693 2.162310 1.753794 0.000000 5 H 2.162310 1.085693 2.494214 3.053067 0.000000 6 H 2.155824 1.087391 3.045091 2.494214 1.753794 7 C 2.538571 1.514008 2.758555 2.763030 2.137552 8 C 3.695723 2.508289 3.727457 4.051089 2.646783 9 H 2.736022 2.204595 2.950059 2.536135 3.062838 10 H 4.551625 3.488960 4.500265 4.750492 3.713469 11 H 4.076657 2.766953 4.093496 4.649859 2.474040 12 C 1.514008 2.538571 2.137644 2.137552 2.763030 13 C 2.508289 3.695723 3.081969 2.646783 4.051089 14 H 2.204595 2.736022 2.661916 3.062838 2.536135 15 H 3.488960 4.551625 4.010029 3.713469 4.750492 16 H 2.766953 4.076657 3.310745 2.474040 4.649859 6 7 8 9 10 6 H 0.000000 7 C 2.137644 0.000000 8 C 3.081969 1.314973 0.000000 9 H 2.661916 1.077149 2.071534 0.000000 10 H 4.010029 2.089569 1.073188 2.412941 0.000000 11 H 3.310745 2.092976 1.075055 3.042493 1.824860 12 C 2.758555 3.884033 4.956801 4.187476 5.905335 13 C 3.727457 4.956801 6.124732 5.061351 7.021457 14 H 2.950059 4.187476 5.061351 4.722785 6.084940 15 H 4.500265 5.905335 7.021457 6.084940 7.961963 16 H 4.093496 5.122867 6.378235 4.997704 7.172710 11 12 13 14 15 11 H 0.000000 12 C 5.122867 0.000000 13 C 6.378235 1.314973 0.000000 14 H 4.997704 1.077149 2.071534 0.000000 15 H 7.172710 2.089569 1.073188 2.412941 0.000000 16 H 6.794329 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598169 -0.369612 0.320051 2 6 0 -0.598169 0.369612 -0.320051 3 1 0 0.391499 -0.517550 1.377322 4 1 0 0.699684 -1.349983 -0.135249 5 1 0 -0.699684 1.349983 0.135249 6 1 0 -0.391499 0.517550 -1.377322 7 6 0 -1.893882 -0.397624 -0.162899 8 6 0 -3.056347 0.145197 0.125498 9 1 0 -1.827063 -1.460702 -0.323060 10 1 0 -3.951278 -0.442459 0.199600 11 1 0 -3.163817 1.200779 0.298532 12 6 0 1.893882 0.397624 0.162899 13 6 0 3.056347 -0.145197 -0.125498 14 1 0 1.827063 1.460702 0.323060 15 1 0 3.951278 0.442459 -0.199600 16 1 0 3.163817 -1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869071 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260058815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690495146 A.U. after 12 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247953 0.000513814 0.000388965 2 6 0.001247948 -0.000513816 -0.000388969 3 1 0.000537644 0.000462835 0.000091581 4 1 -0.000457156 -0.000441116 -0.000971847 5 1 0.000457156 0.000441115 0.000971847 6 1 -0.000537643 -0.000462834 -0.000091579 7 6 -0.001562721 0.001913041 0.001177559 8 6 0.000769560 -0.000772887 -0.001452001 9 1 0.000611726 0.000437091 0.000712720 10 1 -0.000041122 -0.000256611 -0.000333881 11 1 -0.000089436 -0.000125217 0.000294391 12 6 0.001562720 -0.001913041 -0.001177561 13 6 -0.000769556 0.000772890 0.001452006 14 1 -0.000611724 -0.000437090 -0.000712717 15 1 0.000041119 0.000256608 0.000333876 16 1 0.000089436 0.000125218 -0.000294390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913041 RMS 0.000816020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459731 RMS 0.000504081 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=-1.38464771D-03 EMin= 1.23154869D-03 Quartic linear search produced a step of 0.86699. Iteration 1 RMS(Cart)= 0.10845445 RMS(Int)= 0.03608820 Iteration 2 RMS(Cart)= 0.04752625 RMS(Int)= 0.00079849 Iteration 3 RMS(Cart)= 0.00110403 RMS(Int)= 0.00003915 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R2 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R3 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R9 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R10 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R11 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 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 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A2 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A3 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A4 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A14 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A17 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 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 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09590 -0.00003 -0.01577 0.00536 -0.01040 -1.10630 D6 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D7 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D8 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.42967 0.00079 0.12850 0.16485 0.29335 -2.13631 D11 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D12 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D13 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D14 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D15 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D16 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13631 D17 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D18 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D19 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D20 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D21 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D22 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D23 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D24 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D25 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D26 -3.11217 -0.00048 0.01617 -0.04392 -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 0.351213 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738708 -1.166442 -0.753152 2 6 0 0.745184 -0.934189 -0.390533 3 1 0 -0.786477 -1.766328 -1.659486 4 1 0 -1.218990 -1.740700 0.034343 5 1 0 1.225466 -0.359932 -1.178027 6 1 0 0.792953 -0.334304 0.515802 7 6 0 1.478394 -2.230948 -0.171767 8 6 0 2.551021 -2.620394 -0.828063 9 1 0 1.057016 -2.868765 0.588926 10 1 0 3.033078 -3.558410 -0.626667 11 1 0 2.997950 -2.026194 -1.605079 12 6 0 -1.471917 0.130316 -0.971917 13 6 0 -2.544545 0.519763 -0.315621 14 1 0 -1.050540 0.768133 -1.732611 15 1 0 -3.026601 1.457778 -0.517018 16 1 0 -2.991473 -0.074437 0.461394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545111 0.000000 3 H 1.087928 2.156080 0.000000 4 H 1.086549 2.165400 1.748366 0.000000 5 H 2.165400 1.086549 2.501533 3.058059 0.000000 6 H 2.156080 1.087928 3.045845 2.501533 1.748365 7 C 2.527196 1.505669 2.749331 2.749310 2.139447 8 C 3.597486 2.509137 3.543951 3.966181 2.643721 9 H 2.814907 2.190699 3.109533 2.600057 3.073230 10 H 4.468095 3.489520 4.343647 4.671304 3.715067 11 H 3.927793 2.782544 3.793728 4.533408 2.469919 12 C 1.505669 2.527196 2.130690 2.139447 2.749310 13 C 2.509137 3.597485 3.181664 2.643721 3.966180 14 H 2.190699 2.814907 2.549229 3.073230 2.600057 15 H 3.489520 4.468095 4.088796 3.715067 4.671304 16 H 2.782544 3.927793 3.496089 2.469919 4.533408 6 7 8 9 10 6 H 0.000000 7 C 2.130690 0.000000 8 C 3.181664 1.316405 0.000000 9 H 2.549229 1.078436 2.074029 0.000000 10 H 4.088796 2.094309 1.073691 2.420350 0.000000 11 H 3.496089 2.098894 1.075440 3.048083 1.818299 12 C 2.749331 3.862660 4.875565 4.222112 5.832742 13 C 3.543950 4.875565 6.007326 5.027083 6.916510 14 H 3.109533 4.222112 5.027083 4.801912 6.051283 15 H 4.343647 5.832742 6.916510 6.051283 7.867266 16 H 3.793728 5.003113 6.234087 4.920854 7.043945 11 12 13 14 15 11 H 0.000000 12 C 5.003113 0.000000 13 C 6.234087 1.316405 0.000000 14 H 4.920854 1.078436 2.074029 0.000000 15 H 7.043945 2.094309 1.073691 2.420350 0.000000 16 H 6.629695 2.098894 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561943 -0.265320 0.458986 2 6 0 -0.561943 0.265320 -0.458986 3 1 0 0.272918 -0.100967 1.494863 4 1 0 0.664555 -1.338504 0.323580 5 1 0 -0.664555 1.338505 -0.323580 6 1 0 -0.272918 0.100967 -1.494863 7 6 0 -1.875335 -0.420370 -0.190904 8 6 0 -2.994273 0.182666 0.151509 9 1 0 -1.856757 -1.493881 -0.292164 10 1 0 -3.903241 -0.360599 0.328862 11 1 0 -3.057960 1.248531 0.279758 12 6 0 1.875335 0.420370 0.190904 13 6 0 2.994273 -0.182666 -0.151510 14 1 0 1.856757 1.493881 0.292164 15 1 0 3.903241 0.360599 -0.328862 16 1 0 3.057960 -1.248531 -0.279758 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481170 1.3424843 1.3195705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512966600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692174750 A.U. after 12 cycles Convg = 0.5181D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003166635 -0.004406353 -0.000054905 2 6 0.003166637 0.004406355 0.000054909 3 1 0.001108889 0.000801626 0.000496911 4 1 0.000115887 0.001160452 -0.000307658 5 1 -0.000115887 -0.001160455 0.000307659 6 1 -0.001108892 -0.000801621 -0.000496910 7 6 0.000310141 -0.002397724 0.000743837 8 6 0.000247509 -0.000604882 -0.001680297 9 1 0.001369815 0.000325825 -0.000169930 10 1 -0.000845437 -0.000159387 0.000708901 11 1 -0.000847611 0.001067028 0.001069141 12 6 -0.000310140 0.002397721 -0.000743842 13 6 -0.000247513 0.000604878 0.001680294 14 1 -0.001369814 -0.000325824 0.000169931 15 1 0.000845438 0.000159388 -0.000708900 16 1 0.000847612 -0.001067027 -0.001069139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004406355 RMS 0.001427757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317632 RMS 0.000813540 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=-1.11530551D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699427 RMS(Int)= 0.00211491 Iteration 2 RMS(Cart)= 0.00283397 RMS(Int)= 0.00003406 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R2 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R3 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R9 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R10 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R11 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 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 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A2 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A3 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A4 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A14 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A17 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 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 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D6 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D7 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D8 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.13631 0.00012 0.08771 0.05606 0.14374 -1.99257 D11 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D12 2.04362 0.00062 0.08881 0.06133 0.15014 2.19376 D13 -1.10445 0.00064 0.08086 0.07555 0.15643 -0.94802 D14 -0.00591 -0.00005 0.09042 0.04729 0.13769 0.13178 D15 3.12920 -0.00002 0.08247 0.06150 0.14398 -3.01000 D16 2.13631 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D17 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D18 0.00591 0.00005 -0.09042 -0.04729 -0.13769 -0.13178 D19 -3.12920 0.00002 -0.08247 -0.06150 -0.14398 3.01000 D20 -2.04362 -0.00062 -0.08881 -0.06133 -0.15014 -2.19376 D21 1.10445 -0.00064 -0.08086 -0.07555 -0.15643 0.94802 D22 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D23 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D24 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D25 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 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 0.181187 0.001800 NO RMS Displacement 0.077209 0.001200 NO Predicted change in Energy=-3.346013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725942 -1.179046 -0.798410 2 6 0 0.732418 -0.921586 -0.345275 3 1 0 -0.702106 -1.749323 -1.723067 4 1 0 -1.234260 -1.785573 -0.055362 5 1 0 1.240736 -0.315058 -1.088323 6 1 0 0.708582 -0.351308 0.579382 7 6 0 1.478540 -2.213321 -0.130791 8 6 0 2.502798 -2.623325 -0.847640 9 1 0 1.118015 -2.823577 0.680989 10 1 0 2.999820 -3.553573 -0.647441 11 1 0 2.902070 -2.040053 -1.657526 12 6 0 -1.472063 0.112689 -1.012893 13 6 0 -2.496322 0.522694 -0.296044 14 1 0 -1.111539 0.722946 -1.824673 15 1 0 -2.993343 1.452942 -0.496244 16 1 0 -2.895593 -0.060578 0.513842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548687 0.000000 3 H 1.086635 2.154372 0.000000 4 H 1.085533 2.167567 1.750926 0.000000 5 H 2.167567 1.085533 2.496928 3.058599 0.000000 6 H 2.154372 1.086635 3.040684 2.496928 1.750926 7 C 2.524912 1.507077 2.739681 2.747351 2.139350 8 C 3.537390 2.506498 3.435355 3.910900 2.641747 9 H 2.879806 2.195330 3.200992 2.674484 3.072164 10 H 4.420687 3.487087 4.256353 4.626426 3.711702 11 H 3.826471 2.771346 3.616476 4.443074 2.461631 12 C 1.507077 2.524912 2.136416 2.139350 2.747351 13 C 2.506498 3.537390 3.227641 2.641747 3.910900 14 H 2.195330 2.879806 2.508002 3.072164 2.674484 15 H 3.487087 4.420687 4.124242 3.711702 4.626425 16 H 2.771346 3.826471 3.559074 2.461631 4.443074 6 7 8 9 10 6 H 0.000000 7 C 2.136416 0.000000 8 C 3.227641 1.315706 0.000000 9 H 2.508002 1.077673 2.072301 0.000000 10 H 4.124242 2.092247 1.073532 2.416363 0.000000 11 H 3.559074 2.094607 1.074960 3.043914 1.822243 12 C 2.739681 3.859338 4.828313 4.266076 5.794202 13 C 3.435355 4.828313 5.932360 5.021510 6.851789 14 H 3.200992 4.266076 5.021510 4.881300 6.047956 15 H 4.256353 5.794202 6.851789 6.047956 7.810638 16 H 3.616476 4.917610 6.128943 4.875567 6.950215 11 12 13 14 15 11 H 0.000000 12 C 4.917610 0.000000 13 C 6.128943 1.315706 0.000000 14 H 4.875567 1.077673 2.072301 0.000000 15 H 6.950215 2.092247 1.073532 2.416363 0.000000 16 H 6.499696 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541624 -0.153558 0.531668 2 6 0 -0.541624 0.153558 -0.531668 3 1 0 0.208072 0.244936 1.485985 4 1 0 0.642733 -1.228350 0.645605 5 1 0 -0.642733 1.228350 -0.645605 6 1 0 -0.208072 -0.244936 -1.485985 7 6 0 -1.868336 -0.456009 -0.158112 8 6 0 -2.954308 0.222504 0.144155 9 1 0 -1.893087 -1.533348 -0.147779 10 1 0 -3.875692 -0.265336 0.400152 11 1 0 -2.976737 1.297179 0.133701 12 6 0 1.868336 0.456009 0.158112 13 6 0 2.954308 -0.222504 -0.144155 14 1 0 1.893086 1.533348 0.147779 15 1 0 3.875692 0.265336 -0.400153 16 1 0 2.976737 -1.297179 -0.133701 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220317 1.3653887 1.3484928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938026110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692458184 A.U. after 12 cycles Convg = 0.5553D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001525185 -0.001846482 -0.000161406 2 6 0.001525183 0.001846481 0.000161402 3 1 0.000104075 0.000529877 0.000433852 4 1 0.000176338 0.000633970 0.000033150 5 1 -0.000176338 -0.000633971 -0.000033150 6 1 -0.000104075 -0.000529879 -0.000433852 7 6 0.000714148 -0.000366270 0.002028491 8 6 0.001454226 0.000228172 -0.000211532 9 1 -0.000090215 -0.000242368 -0.000814687 10 1 -0.000681008 -0.000327246 -0.000142438 11 1 -0.000678894 0.000153581 0.000002317 12 6 -0.000714149 0.000366270 -0.002028489 13 6 -0.001454219 -0.000228166 0.000211540 14 1 0.000090216 0.000242368 0.000814688 15 1 0.000681004 0.000327242 0.000142433 16 1 0.000678893 -0.000153582 -0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028491 RMS 0.000802403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032740 RMS 0.000475277 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 1.5410D+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 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48850246D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86290 0.14350 -0.00639 Iteration 1 RMS(Cart)= 0.00877890 RMS(Int)= 0.00010046 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R2 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R3 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R9 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R10 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R11 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 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 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A2 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A3 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A4 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A14 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A17 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 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 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D6 1.01051 0.00018 -0.00094 0.00518 0.00424 1.01475 D7 -1.01051 -0.00018 0.00094 -0.00518 -0.00424 -1.01475 D8 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D11 1.14883 -0.00031 -0.01886 0.00047 -0.01840 1.13043 D12 2.19376 0.00025 -0.01869 0.03027 0.01160 2.20536 D13 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D14 0.13178 0.00012 -0.01694 0.02347 0.00654 0.13832 D15 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D16 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D17 -1.14883 0.00031 0.01886 -0.00047 0.01840 -1.13043 D18 -0.13178 -0.00012 0.01694 -0.02347 -0.00654 -0.13832 D19 3.01000 0.00039 0.01798 0.00427 0.02226 3.03226 D20 -2.19376 -0.00025 0.01869 -0.03027 -0.01160 -2.20536 D21 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96522 D22 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D23 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D24 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D25 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 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 0.02113 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.023123 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726236 -1.183341 -0.800186 2 6 0 0.732713 -0.917290 -0.343499 3 1 0 -0.696356 -1.758129 -1.720645 4 1 0 -1.234014 -1.784085 -0.053037 5 1 0 1.240491 -0.316546 -1.090648 6 1 0 0.702833 -0.342502 0.576960 7 6 0 1.482858 -2.207691 -0.120473 8 6 0 2.503161 -2.618222 -0.843522 9 1 0 1.114155 -2.826117 0.680584 10 1 0 2.987584 -3.557843 -0.657670 11 1 0 2.895487 -2.032705 -1.654941 12 6 0 -1.476382 0.107060 -1.023211 13 6 0 -2.496684 0.517591 -0.300162 14 1 0 -1.107678 0.725485 -1.824268 15 1 0 -2.981107 1.457211 -0.486014 16 1 0 -2.889010 -0.067927 0.511257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551734 0.000000 3 H 1.085596 2.155407 0.000000 4 H 1.084879 2.168806 1.752332 0.000000 5 H 2.168806 1.084879 2.495283 3.058346 0.000000 6 H 2.155407 1.085596 3.039855 2.495283 1.752332 7 C 2.528122 1.509170 2.740735 2.750524 2.139254 8 C 3.534086 2.505530 3.427246 3.909876 2.636877 9 H 2.877226 2.199514 3.191308 2.671690 3.074275 10 H 4.410332 3.486497 4.235599 4.618840 3.707534 11 H 3.816924 2.764348 3.602922 4.436292 2.450029 12 C 1.509170 2.528122 2.138641 2.139254 2.750524 13 C 2.505530 3.534086 3.230767 2.636877 3.909876 14 H 2.199514 2.877226 2.519576 3.074275 2.671690 15 H 3.486497 4.410332 4.133136 3.707534 4.618840 16 H 2.764348 3.816924 3.556107 2.450029 4.436292 6 7 8 9 10 6 H 0.000000 7 C 2.138641 0.000000 8 C 3.230767 1.316189 0.000000 9 H 2.519576 1.077072 2.072548 0.000000 10 H 4.133136 2.091815 1.073356 2.415798 0.000000 11 H 3.556107 2.093020 1.074779 3.042585 1.824576 12 C 2.740735 3.863950 4.826615 4.268175 5.787237 13 C 3.427246 4.826615 5.926805 5.018008 6.842088 14 H 3.191308 4.268175 5.018008 4.881055 6.039786 15 H 4.235599 5.787237 6.842088 6.039786 7.797788 16 H 3.602922 4.908249 6.116776 4.864321 6.933993 11 12 13 14 15 11 H 0.000000 12 C 4.908249 0.000000 13 C 6.116776 1.316189 0.000000 14 H 4.864321 1.077072 2.072548 0.000000 15 H 6.933993 2.091815 1.073356 2.415798 0.000000 16 H 6.481757 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540491 -0.154145 0.534863 2 6 0 -0.540491 0.154145 -0.534863 3 1 0 0.201470 0.242370 1.486892 4 1 0 0.643983 -1.228587 0.643606 5 1 0 -0.643983 1.228587 -0.643606 6 1 0 -0.201470 -0.242370 -1.486892 7 6 0 -1.869413 -0.458580 -0.165907 8 6 0 -2.951443 0.223958 0.143457 9 1 0 -1.892253 -1.535059 -0.138384 10 1 0 -3.867096 -0.261666 0.422459 11 1 0 -2.966315 1.298592 0.133901 12 6 0 1.869413 0.458580 0.165907 13 6 0 2.951443 -0.223958 -0.143457 14 1 0 1.892253 1.535059 0.138384 15 1 0 3.867096 0.261666 -0.422459 16 1 0 2.966315 -1.298592 -0.133901 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947176 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578593072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692520655 A.U. after 9 cycles Convg = 0.8060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777299 -0.000514995 -0.000599902 2 6 0.000777299 0.000514996 0.000599902 3 1 0.000003692 -0.000062836 0.000053889 4 1 -0.000046715 0.000168666 -0.000013795 5 1 0.000046715 -0.000168666 0.000013795 6 1 -0.000003692 0.000062836 -0.000053889 7 6 -0.000591889 -0.000366442 -0.000666625 8 6 -0.000198647 -0.000118208 -0.000263700 9 1 0.000192657 0.000224442 0.000113442 10 1 0.000206624 0.000115841 0.000204157 11 1 0.000045388 0.000089360 0.000208679 12 6 0.000591886 0.000366440 0.000666623 13 6 0.000198647 0.000118206 0.000263698 14 1 -0.000192655 -0.000224441 -0.000113440 15 1 -0.000206624 -0.000115841 -0.000204156 16 1 -0.000045386 -0.000089359 -0.000208678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777299 RMS 0.000327280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552647 RMS 0.000150751 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= 2.5917D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.95012250D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75793 0.28979 -0.14797 0.10026 Iteration 1 RMS(Cart)= 0.01253611 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R2 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R3 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R9 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R10 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R11 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 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 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A2 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A3 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A4 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A14 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A17 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 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 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D6 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D7 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D8 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D11 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D12 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D13 -0.96522 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D14 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D15 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D16 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D17 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D18 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D19 3.03226 -0.00009 0.01540 -0.00068 0.01471 3.04697 D20 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D21 0.96522 -0.00012 0.01548 -0.00034 0.01515 0.98036 D22 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D23 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D24 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D25 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 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 0.028573 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729322 -1.180251 -0.793636 2 6 0 0.735799 -0.920380 -0.350048 3 1 0 -0.711477 -1.759338 -1.711646 4 1 0 -1.234681 -1.773654 -0.039212 5 1 0 1.241157 -0.326977 -1.104472 6 1 0 0.717953 -0.341293 0.567962 7 6 0 1.480861 -2.214081 -0.128772 8 6 0 2.509787 -2.619646 -0.842461 9 1 0 1.107756 -2.833906 0.668905 10 1 0 2.996887 -3.557099 -0.652556 11 1 0 2.910106 -2.028916 -1.645988 12 6 0 -1.474384 0.113449 -1.014913 13 6 0 -2.503311 0.519014 -0.301223 14 1 0 -1.101279 0.733274 -1.812590 15 1 0 -2.990411 1.456468 -0.491129 16 1 0 -2.903629 -0.071716 0.502304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552702 0.000000 3 H 1.085543 2.156944 0.000000 4 H 1.084744 2.169674 1.752422 0.000000 5 H 2.169674 1.084744 2.496617 3.058991 0.000000 6 H 2.156944 1.085543 3.041502 2.496617 1.752422 7 C 2.528983 1.509219 2.742011 2.752483 2.137898 8 C 3.544866 2.505396 3.445599 3.921983 2.633325 9 H 2.872013 2.199591 3.182975 2.666941 3.073655 10 H 4.421985 3.486591 4.255065 4.632821 3.704120 11 H 3.833037 2.763317 3.632195 4.452656 2.444427 12 C 1.509219 2.528983 2.138877 2.137898 2.752483 13 C 2.505396 3.544866 3.223484 2.633325 3.921983 14 H 2.199591 2.872013 2.524926 3.073655 2.666941 15 H 3.486591 4.421985 4.126089 3.704120 4.632821 16 H 2.763317 3.833037 3.543328 2.444427 4.452656 6 7 8 9 10 6 H 0.000000 7 C 2.138877 0.000000 8 C 3.223484 1.316254 0.000000 9 H 2.524926 1.076884 2.072638 0.000000 10 H 4.126089 2.091981 1.073382 2.416213 0.000000 11 H 3.543328 2.092600 1.074650 3.042237 1.824770 12 C 2.742011 3.864727 4.834581 4.264926 5.796248 13 C 3.445599 4.834580 5.939299 5.022253 6.854948 14 H 3.182975 4.264926 5.022253 4.874672 6.045490 15 H 4.255065 5.796248 6.854948 6.045490 7.810867 16 H 3.632195 4.920542 6.132326 4.873260 6.949654 11 12 13 14 15 11 H 0.000000 12 C 4.920542 0.000000 13 C 6.132326 1.316254 0.000000 14 H 4.873260 1.076884 2.072638 0.000000 15 H 6.949654 2.091981 1.073382 2.416213 0.000000 16 H 6.499639 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 -0.175225 0.524623 2 6 0 -0.544782 0.175225 -0.524623 3 1 0 0.212950 0.181113 1.494836 4 1 0 0.651189 -1.252883 0.587872 5 1 0 -0.651189 1.252883 -0.587872 6 1 0 -0.212950 -0.181113 -1.494836 7 6 0 -1.870761 -0.452826 -0.170966 8 6 0 -2.958021 0.217310 0.147325 9 1 0 -1.889698 -1.529540 -0.173656 10 1 0 -3.874369 -0.278775 0.404923 11 1 0 -2.977738 1.291691 0.161055 12 6 0 1.870761 0.452826 0.170966 13 6 0 2.958021 -0.217310 -0.147325 14 1 0 1.889698 1.529540 0.173657 15 1 0 3.874369 0.278775 -0.404923 16 1 0 2.977738 -1.291691 -0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364494 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628339689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534466 A.U. after 10 cycles Convg = 0.7711D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174470 0.000177344 -0.000000289 2 6 0.000174471 -0.000177344 0.000000290 3 1 0.000085192 0.000010432 -0.000030637 4 1 0.000023784 -0.000025228 0.000024326 5 1 -0.000023784 0.000025228 -0.000024326 6 1 -0.000085192 -0.000010431 0.000030637 7 6 0.000073808 0.000112147 -0.000152705 8 6 -0.000149994 -0.000001919 0.000056796 9 1 -0.000024479 0.000009530 0.000036689 10 1 0.000016474 0.000015237 0.000006877 11 1 0.000010448 -0.000008325 0.000005092 12 6 -0.000073806 -0.000112147 0.000152706 13 6 0.000149991 0.000001918 -0.000056798 14 1 0.000024478 -0.000009530 -0.000036690 15 1 -0.000016473 -0.000015236 -0.000006876 16 1 -0.000010448 0.000008325 -0.000005092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177344 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151914 RMS 0.000044177 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= 2.5917D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18231382D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11382 0.06682 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325382 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R2 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R3 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R9 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 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 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A2 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A3 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A4 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A14 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A17 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 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 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D6 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D7 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D8 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D11 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D12 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D13 -0.98036 0.00005 0.00595 0.00025 0.00620 -0.97417 D14 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D15 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D16 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D17 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D18 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D19 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D20 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D21 0.98036 -0.00005 -0.00595 -0.00025 -0.00620 0.97417 D22 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D23 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D24 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D25 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 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 0.007450 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.079271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728725 -1.180832 -0.795348 2 6 0 0.735201 -0.919800 -0.348336 3 1 0 -0.707535 -1.758362 -1.714287 4 1 0 -1.234734 -1.776229 -0.042898 5 1 0 1.241210 -0.324403 -1.100787 6 1 0 0.714011 -0.342269 0.570602 7 6 0 1.480924 -2.212813 -0.127365 8 6 0 2.507704 -2.619647 -0.843193 9 1 0 1.109637 -2.831491 0.672102 10 1 0 2.995267 -3.556827 -0.653136 11 1 0 2.906240 -2.030091 -1.648461 12 6 0 -1.474448 0.112181 -1.016320 13 6 0 -2.501228 0.519016 -0.300492 14 1 0 -1.103160 0.730859 -1.815786 15 1 0 -2.988791 1.456196 -0.490549 16 1 0 -2.899763 -0.070541 0.504777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156500 0.000000 4 H 1.084769 2.169656 1.752655 0.000000 5 H 2.169656 1.084769 2.496043 3.058959 0.000000 6 H 2.156500 1.085559 3.040860 2.496043 1.752655 7 C 2.528584 1.508912 2.741204 2.751825 2.138014 8 C 3.542168 2.505221 3.440694 3.918887 2.634105 9 H 2.873614 2.199104 3.185681 2.668497 3.073424 10 H 4.419694 3.486361 4.251030 4.629885 3.704818 11 H 3.829101 2.763418 3.624574 4.448589 2.445740 12 C 1.508912 2.528584 2.138749 2.138014 2.751825 13 C 2.505221 3.542168 3.225307 2.634105 3.918887 14 H 2.199104 2.873614 2.522508 3.073424 2.668497 15 H 3.486361 4.419694 4.127353 3.704818 4.629885 16 H 2.763418 3.829101 3.546668 2.445740 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072580 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546668 2.092521 1.074646 3.042209 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440694 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265380 5.020973 4.876105 6.044263 15 H 4.251030 5.794125 6.851884 6.044263 7.808059 16 H 3.624574 4.917251 6.128268 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917251 0.000000 13 C 6.128268 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=CI [X(C6H10)] 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 0.731963 -0.130516 0.223506 2 6 0 -0.731963 0.130516 -0.223506 3 1 0 0.710773 -0.708047 1.142444 4 1 0 1.237972 -0.725913 -0.528944 5 1 0 -1.237972 0.725913 0.528944 6 1 0 -0.710773 0.708047 -1.142444 7 6 0 -1.477686 -1.162497 -0.444477 8 6 0 -2.504466 -1.569332 0.271351 9 1 0 -1.106398 -1.781175 -1.243944 10 1 0 -2.992029 -2.506511 0.081293 11 1 0 -2.903002 -0.979775 1.076619 12 6 0 1.477686 1.162497 0.444477 13 6 0 2.504466 1.569332 -0.271351 14 1 0 1.106398 1.781175 1.243944 15 1 0 2.992029 2.506511 -0.081293 16 1 0 2.903002 0.979775 -1.076619 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053263 1.3639169 1.3466843 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 213.0977096245 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 13 cycles Convg = 0.2269D-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 -0.000073752 0.000009729 -0.000030592 2 6 0.000073752 -0.000009729 0.000030592 3 1 0.000001264 -0.000002922 0.000001973 4 1 0.000018888 -0.000006201 -0.000000400 5 1 -0.000018888 0.000006201 0.000000400 6 1 -0.000001264 0.000002922 -0.000001973 7 6 -0.000023698 0.000014214 -0.000002714 8 6 0.000022618 -0.000014429 0.000002696 9 1 0.000001922 -0.000002035 0.000009905 10 1 -0.000004468 -0.000000625 -0.000006073 11 1 0.000004783 0.000002338 -0.000003807 12 6 0.000023698 -0.000014214 0.000002714 13 6 -0.000022618 0.000014429 -0.000002696 14 1 -0.000001922 0.000002035 -0.000009905 15 1 0.000004468 0.000000625 0.000006073 16 1 -0.000004783 -0.000002338 0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073752 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059789 RMS 0.000010277 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 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52243659D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99726 0.00091 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017104 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.90D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R9 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R10 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R11 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 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 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A2 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A3 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A4 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A14 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 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 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D6 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D7 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D8 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00135 0.00000 0.00023 0.00001 0.00025 -2.00110 D11 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D12 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D13 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D14 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D15 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D16 2.00135 0.00000 -0.00023 -0.00001 -0.00025 2.00110 D17 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D18 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D19 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D20 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D21 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D22 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D23 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D24 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D25 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 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 0.000376 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4122 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.3488 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.715 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9726 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.9612 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9726 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.8058 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8675 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8227 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.8228 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -58.9374 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.8228 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 58.2398 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.2398 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.9374 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -114.6688 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 64.2899 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 125.2258 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -55.8155 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 6.7722 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -174.2691 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 114.6688 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -64.2899 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -6.7722 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 174.2691 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -125.2258 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 55.8155 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.1081 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 1.0921 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1899 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9897 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728725 -1.180832 -0.795348 2 6 0 0.735201 -0.919800 -0.348336 3 1 0 -0.707535 -1.758362 -1.714287 4 1 0 -1.234734 -1.776229 -0.042898 5 1 0 1.241210 -0.324403 -1.100787 6 1 0 0.714011 -0.342269 0.570602 7 6 0 1.480924 -2.212813 -0.127365 8 6 0 2.507704 -2.619647 -0.843193 9 1 0 1.109637 -2.831491 0.672102 10 1 0 2.995267 -3.556827 -0.653136 11 1 0 2.906240 -2.030091 -1.648461 12 6 0 -1.474448 0.112181 -1.016320 13 6 0 -2.501228 0.519016 -0.300492 14 1 0 -1.103160 0.730859 -1.815786 15 1 0 -2.988791 1.456196 -0.490549 16 1 0 -2.899763 -0.070541 0.504777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156500 0.000000 4 H 1.084769 2.169656 1.752655 0.000000 5 H 2.169656 1.084769 2.496043 3.058959 0.000000 6 H 2.156500 1.085559 3.040860 2.496043 1.752655 7 C 2.528584 1.508912 2.741204 2.751825 2.138014 8 C 3.542168 2.505221 3.440694 3.918887 2.634105 9 H 2.873614 2.199104 3.185681 2.668497 3.073424 10 H 4.419694 3.486361 4.251030 4.629885 3.704818 11 H 3.829101 2.763418 3.624574 4.448589 2.445740 12 C 1.508912 2.528584 2.138749 2.138014 2.751825 13 C 2.505221 3.542168 3.225307 2.634105 3.918887 14 H 2.199104 2.873614 2.522508 3.073424 2.668497 15 H 3.486361 4.419694 4.127353 3.704818 4.629885 16 H 2.763418 3.829101 3.546668 2.445740 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072580 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546668 2.092521 1.074646 3.042209 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440694 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265380 5.020973 4.876105 6.044263 15 H 4.251030 5.794125 6.851884 6.044263 7.808059 16 H 3.624574 4.917251 6.128268 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917251 0.000000 13 C 6.128268 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 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 0.731963 -0.130516 0.223506 2 6 0 -0.731963 0.130516 -0.223506 3 1 0 0.710773 -0.708047 1.142444 4 1 0 1.237972 -0.725913 -0.528944 5 1 0 -1.237972 0.725913 0.528944 6 1 0 -0.710773 0.708047 -1.142444 7 6 0 -1.477686 -1.162497 -0.444477 8 6 0 -2.504466 -1.569332 0.271351 9 1 0 -1.106398 -1.781175 -1.243944 10 1 0 -2.992029 -2.506511 0.081293 11 1 0 -2.903002 -0.979775 1.076619 12 6 0 1.477686 1.162497 0.444477 13 6 0 2.504466 1.569332 -0.271351 14 1 0 1.106398 1.781175 1.243944 15 1 0 2.992029 2.506511 -0.081293 16 1 0 2.903002 0.979775 -1.076619 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053263 1.3639169 1.3466843 ********************************************************************** 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 5.462989 0.234554 0.382656 0.391661 -0.043498 -0.049134 2 C 0.234554 5.462989 -0.049134 -0.043498 0.391661 0.382656 3 H 0.382656 -0.049134 0.500985 -0.022574 -0.001045 0.003368 4 H 0.391661 -0.043498 -0.022574 0.499274 0.002813 -0.001045 5 H -0.043498 0.391661 -0.001045 0.002813 0.499274 -0.022574 6 H -0.049134 0.382656 0.003368 -0.001045 -0.022574 0.500985 7 C -0.082180 0.273842 0.000959 -0.000107 -0.049643 -0.045509 8 C 0.000763 -0.080102 0.000918 0.000182 0.001785 0.000950 9 H -0.000137 -0.040147 0.000209 0.001403 0.002211 -0.000553 10 H -0.000070 0.002628 -0.000010 0.000000 0.000055 -0.000059 11 H 0.000056 -0.001951 0.000062 0.000003 0.002263 0.000058 12 C 0.273842 -0.082180 -0.045509 -0.049643 -0.000107 0.000959 13 C -0.080102 0.000763 0.000950 0.001785 0.000182 0.000918 14 H -0.040147 -0.000137 -0.000553 0.002211 0.001403 0.000209 15 H 0.002628 -0.000070 -0.000059 0.000055 0.000000 -0.000010 16 H -0.001951 0.000056 0.000058 0.002263 0.000003 0.000062 7 8 9 10 11 12 1 C -0.082180 0.000763 -0.000137 -0.000070 0.000056 0.273842 2 C 0.273842 -0.080102 -0.040147 0.002628 -0.001951 -0.082180 3 H 0.000959 0.000918 0.000209 -0.000010 0.000062 -0.045509 4 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049643 5 H -0.049643 0.001785 0.002211 0.000055 0.002263 -0.000107 6 H -0.045509 0.000950 -0.000553 -0.000059 0.000058 0.000959 7 C 5.268853 0.544571 0.398238 -0.051141 -0.054808 0.004460 8 C 0.544571 5.195556 -0.040980 0.396010 0.399805 -0.000055 9 H 0.398238 -0.040980 0.459301 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002115 0.466151 -0.021668 0.000001 11 H -0.054808 0.399805 0.002310 -0.021668 0.469531 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268853 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398238 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C -0.080102 -0.040147 0.002628 -0.001951 2 C 0.000763 -0.000137 -0.000070 0.000056 3 H 0.000950 -0.000553 -0.000059 0.000058 4 H 0.001785 0.002211 0.000055 0.002263 5 H 0.000182 0.001403 0.000000 0.000003 6 H 0.000918 0.000209 -0.000010 0.000062 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.451931 2 C -0.451931 3 H 0.228721 4 H 0.215216 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 2 C -0.007994 7 C 0.012842 8 C -0.004848 12 C 0.012842 13 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= -40.2308 YY= -38.3806 ZZ= -38.5756 XY= 0.8575 XZ= -2.5064 YZ= 1.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1685 YY= 0.6817 ZZ= 0.4867 XY= 0.8575 XZ= -2.5064 YZ= 1.8362 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= -805.6669 YYYY= -369.7715 ZZZZ= -94.2835 XXXY= -204.6150 XXXZ= -31.3607 YYYX= -202.6044 YYYZ= 8.8081 ZZZX= 0.7093 ZZZY= -1.3016 XXYY= -170.9890 XXZZ= -149.0675 YYZZ= -79.1465 XXYZ= -6.1538 YYXZ= 6.1218 ZZXY= -78.1632 N-N= 2.130977096245D+02 E-N=-9.643706311153D+02 KE= 2.312831655736D+02 Symmetry AG KE= 1.171603307743D+02 Symmetry AU KE= 1.141228347993D+02 1|1|UNPC-CHWS-104|FOpt|RHF|3-21G|C6H10|SL2810|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.7287247282,-1.1 808315818,-0.7953482156|C,0.7352012081,-0.9197998549,-0.3483362511|H,- 0.7075346698,-1.7583623181,-1.7142865544|H,-1.2347339833,-1.7762286474 ,-0.0428977852|H,1.2412104632,-0.3244027893,-1.1007866815|H,0.71401114 96,-0.3422691186,0.5706020878|C,1.4809244487,-2.2128127961,-0.12736485 99|C,2.5077043234,-2.6196472435,-0.8431929318|H,1.1096366557,-2.831490 6952,0.6721020156|H,2.9952671137,-3.5568272047,-0.6531356461|H,2.90623 98887,-2.0300909206,-1.648461058|C,-1.4744479689,0.1121813595,-1.01631 96067|C,-2.5012278436,0.5190158069,-0.3004915348|H,-1.1031601759,0.730 8592585,-1.8157864822|H,-2.9887906338,1.4561957681,-0.4905488206|H,-2. 8997634089,-0.070540516,0.5047765914||Version=EM64W-G09RevC.01|State=1 -AG|HF=-231.6925353|RMSD=2.269e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Qu adrupole=-0.8687206,0.506842,0.3618786,-0.6375004,-1.8634322,-1.365176 9|PG=CI [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 12:56:28 2012.