Entering Link 1 = C:\G09W\l1.exe PID= 5040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jm_anti1.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00212 1.937 -0.41981 H 0.20185 2.43185 -1.34633 C -0.57586 0.50787 -0.42016 H -1.17244 0.36325 -1.29655 H -1.1812 0.36635 0.45072 C 0.58027 -0.50943 -0.41256 H 1.18561 -0.36791 -1.28344 H 1.17686 -0.36481 0.46384 C 0.24445 2.5679 0.75396 H 0.04049 2.07306 1.68047 H 0.64309 3.56087 0.7542 C 0.00653 -1.93856 -0.4129 H -0.18815 -2.43669 -1.33966 C -0.2518 -2.5653 0.76057 H -0.65044 -3.55827 0.76033 H -0.05713 -2.06717 1.68732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(6,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002117 1.937003 -0.419813 2 1 0 0.201847 2.431845 -1.346328 3 6 0 -0.575860 0.507871 -0.420156 4 1 0 -1.172445 0.363252 -1.296553 5 1 0 -1.181201 0.366348 0.450725 6 6 0 0.580271 -0.509431 -0.412560 7 1 0 1.185612 -0.367908 -1.283440 8 1 0 1.176856 -0.364811 0.463838 9 6 0 0.244448 2.567901 0.753959 10 1 0 0.040486 2.073058 1.680473 11 1 0 0.643087 3.560870 0.754197 12 6 0 0.006528 -1.938563 -0.412902 13 1 0 -0.188148 -2.436689 -1.339656 14 6 0 -0.251800 -2.565301 0.760568 15 1 0 -0.650438 -3.558270 0.760330 16 1 0 -0.057126 -2.067174 1.687321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 2.732978 2.968226 2.148263 2.468846 3.024610 8 H 2.732978 3.471114 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 2.640315 10 H 2.105120 3.052261 2.691159 3.641061 2.432624 11 H 2.105120 2.425200 3.490808 4.210284 3.691218 12 C 3.875582 4.473243 2.514809 2.732978 2.732978 13 H 4.473243 4.884134 3.109057 2.968226 3.471114 14 C 4.661157 5.442084 3.308098 3.695370 3.091012 15 H 5.657834 6.406706 4.234692 4.458878 3.972429 16 H 4.525094 5.432428 3.367700 4.006796 2.952075 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 3.308098 3.695370 3.091012 0.000000 10 H 3.367700 4.006796 2.952075 1.070000 0.000000 11 H 4.234691 4.458878 3.972429 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.661157 4.525094 13 H 2.272510 2.483995 3.067328 5.442084 5.432428 14 C 2.509019 3.327561 2.640315 5.157138 4.737725 15 H 3.490808 4.210284 3.691218 6.191190 5.747687 16 H 2.691159 3.641061 2.432625 4.737725 4.141389 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.406706 1.070000 0.000000 14 C 6.191190 1.355200 2.105120 0.000000 15 H 7.235703 2.105120 2.425200 1.070000 0.000000 16 H 5.747686 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725963 -1.796667 -0.408222 2 1 0 0.725963 -2.331667 -1.334869 3 6 0 0.725963 -0.256667 -0.408222 4 1 0 1.230366 0.100000 -1.281873 5 1 0 1.230366 0.100000 0.465430 6 6 0 -0.725963 0.256667 -0.408222 7 1 0 -1.230366 -0.100000 -1.281873 8 1 0 -1.230366 -0.100000 0.465430 9 6 0 0.725963 -2.474267 0.765416 10 1 0 0.725962 -1.939267 1.692063 11 1 0 0.725963 -3.544267 0.765416 12 6 0 -0.725963 1.796667 -0.408222 13 1 0 -0.725963 2.331667 -1.334869 14 6 0 -0.725963 2.474267 0.765416 15 1 0 -0.725963 3.544267 0.765416 16 1 0 -0.725962 1.939267 1.692063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446143 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 214.4362348897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.682884856 A.U. after 11 cycles Convg = 0.9203D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308190 0.399335 0.272101 -0.042695 -0.043478 -0.089798 2 H 0.399335 0.445118 -0.030577 -0.001220 0.001545 0.001050 3 C 0.272101 -0.030577 5.465607 0.386533 0.391887 0.228290 4 H -0.042695 -0.001220 0.386533 0.498327 -0.021040 -0.046543 5 H -0.043478 0.001545 0.391887 -0.021040 0.477211 -0.045111 6 C -0.089798 0.001050 0.228290 -0.046543 -0.045111 5.465607 7 H 0.000140 0.000375 -0.046543 -0.000972 0.003062 0.386533 8 H -0.000672 0.000086 -0.045111 0.003062 -0.000947 0.391887 9 C 0.526405 -0.039494 -0.089702 0.002638 -0.000172 -0.000082 10 H -0.054391 0.001986 -0.001864 0.000056 0.001525 0.000286 11 H -0.050294 -0.001327 0.002488 -0.000053 0.000048 -0.000052 12 C 0.005610 -0.000047 -0.089798 0.000140 -0.000672 0.272101 13 H -0.000047 0.000001 0.001050 0.000375 0.000086 -0.030577 14 C -0.000032 0.000000 -0.000082 0.000384 0.002427 -0.089702 15 H 0.000001 0.000000 -0.000052 -0.000002 -0.000018 0.002488 16 H -0.000012 0.000000 0.000286 0.000007 0.000377 -0.001864 7 8 9 10 11 12 1 C 0.000140 -0.000672 0.526405 -0.054391 -0.050294 0.005610 2 H 0.000375 0.000086 -0.039494 0.001986 -0.001327 -0.000047 3 C -0.046543 -0.045111 -0.089702 -0.001864 0.002488 -0.089798 4 H -0.000972 0.003062 0.002638 0.000056 -0.000053 0.000140 5 H 0.003062 -0.000947 -0.000172 0.001525 0.000048 -0.000672 6 C 0.386533 0.391887 -0.000082 0.000286 -0.000052 0.272101 7 H 0.498327 -0.021040 0.000384 0.000007 -0.000002 -0.042695 8 H -0.021040 0.477211 0.002427 0.000377 -0.000018 -0.043478 9 C 0.000384 0.002427 5.223073 0.400249 0.394232 -0.000032 10 H 0.000007 0.000377 0.400249 0.464464 -0.018955 -0.000012 11 H -0.000002 -0.000018 0.394232 -0.018955 0.462834 0.000001 12 C -0.042695 -0.043478 -0.000032 -0.000012 0.000001 5.308190 13 H -0.001220 0.001545 0.000000 0.000000 0.000000 0.399335 14 C 0.002638 -0.000172 -0.000003 0.000000 0.000000 0.526405 15 H -0.000053 0.000048 0.000000 0.000000 0.000000 -0.050294 16 H 0.000056 0.001525 0.000000 0.000011 0.000000 -0.054391 13 14 15 16 1 C -0.000047 -0.000032 0.000001 -0.000012 2 H 0.000001 0.000000 0.000000 0.000000 3 C 0.001050 -0.000082 -0.000052 0.000286 4 H 0.000375 0.000384 -0.000002 0.000007 5 H 0.000086 0.002427 -0.000018 0.000377 6 C -0.030577 -0.089702 0.002488 -0.001864 7 H -0.001220 0.002638 -0.000053 0.000056 8 H 0.001545 -0.000172 0.000048 0.001525 9 C 0.000000 -0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000011 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.399335 0.526405 -0.050294 -0.054391 13 H 0.445118 -0.039494 -0.001327 0.001986 14 C -0.039494 5.223073 0.394232 0.400249 15 H -0.001327 0.394232 0.462834 -0.018955 16 H 0.001986 0.400249 -0.018955 0.464464 Mulliken atomic charges: 1 1 C -0.230364 2 H 0.223168 3 C -0.444512 4 H 0.221002 5 H 0.233269 6 C -0.444512 7 H 0.221002 8 H 0.233269 9 C -0.419923 10 H 0.206262 11 H 0.211098 12 C -0.230364 13 H 0.223168 14 C -0.419923 15 H 0.211098 16 H 0.206262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007196 3 C 0.009759 6 C 0.009759 9 C -0.002563 12 C -0.007196 14 C -0.002563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3465 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9963 YY= -38.2037 ZZ= -35.8416 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9824 YY= 0.8101 ZZ= 3.1723 XY= 0.5390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1214 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3271 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= 0.6306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9133 YYYY= -760.3308 ZZZZ= -145.8787 XXXY= 149.3619 XXXZ= 0.0000 YYYX= 119.4113 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.4655 XXZZ= -55.4245 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.5911 N-N= 2.144362348897D+02 E-N=-9.669756342453D+02 KE= 2.311256365434D+02 Symmetry A KE= 1.168522171188D+02 Symmetry B KE= 1.142734194246D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003190036 0.008952743 0.052787500 2 1 0.000588942 -0.001727437 -0.004030986 3 6 0.019827588 0.023401555 -0.007069350 4 1 -0.007821671 -0.003035391 -0.006744698 5 1 -0.005594239 -0.001786283 0.005813630 6 6 -0.019756153 -0.023426814 -0.007184742 7 1 0.007888932 0.003011608 -0.006676679 8 1 0.005535721 0.001806975 0.005863041 9 6 -0.007156840 -0.019271708 -0.050663028 10 1 -0.000082628 0.003086769 0.004419188 11 1 0.001768649 0.001492344 0.005459730 12 6 0.002660640 -0.008765552 0.052848219 13 1 -0.000548480 0.001713130 -0.004042783 14 6 0.007664607 0.019092164 -0.050656733 15 1 -0.001823308 -0.001473016 0.005446984 16 1 0.000038277 -0.003071086 0.004430706 ------------------------------------------------------------------- Cartesian Forces: Max 0.052848219 RMS 0.017229973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159448 RMS 0.008740242 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=-1.33308242D-02 EMin= 2.36823794D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995732 RMS(Int)= 0.00213706 Iteration 2 RMS(Cart)= 0.00278571 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R2 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R3 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R4 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R5 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R6 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R7 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R8 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R9 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R10 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R11 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R12 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R13 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R14 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 A1 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A2 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A3 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A4 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A5 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A6 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A7 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A8 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A9 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A10 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A11 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A12 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A13 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A14 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A15 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A16 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A17 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A18 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A19 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A20 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A23 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D2 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D3 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D4 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D5 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D6 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D7 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D8 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D9 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D10 -3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D11 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D12 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D13 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D14 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D15 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D16 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D17 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D18 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D19 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D20 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D21 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D22 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D23 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D24 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D25 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D26 -3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D27 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D28 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D29 -3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.267212 0.001800 NO RMS Displacement 0.069047 0.001200 NO Predicted change in Energy=-7.146772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006496 1.944737 -0.390092 2 1 0 0.230094 2.380142 -1.342770 3 6 0 -0.566964 0.529274 -0.387760 4 1 0 -1.181918 0.376405 -1.267417 5 1 0 -1.187596 0.391602 0.486751 6 6 0 0.571050 -0.530719 -0.380179 7 1 0 1.194793 -0.380957 -1.254164 8 1 0 1.182888 -0.389938 0.500016 9 6 0 0.229374 2.625229 0.708797 10 1 0 -0.005984 2.214433 1.672049 11 1 0 0.660269 3.607160 0.676345 12 6 0 0.010609 -1.946191 -0.383111 13 1 0 -0.216429 -2.384974 -1.336564 14 6 0 -0.236275 -2.622789 0.715763 15 1 0 -0.666841 -3.604837 0.682474 16 1 0 -0.010576 -2.208577 1.679864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073847 0.000000 3 C 1.522388 2.230036 0.000000 4 H 2.147320 2.452431 1.084128 0.000000 5 H 2.139177 3.051440 1.081160 1.754243 0.000000 6 C 2.541956 3.084793 1.555223 2.164015 2.166813 7 H 2.756550 2.926117 2.164015 2.494499 3.050148 8 H 2.767243 3.460783 2.166813 3.050148 2.496032 9 C 1.313872 2.066155 2.495920 3.309739 2.654467 10 H 2.079702 3.028585 2.719793 3.660823 2.474641 11 H 2.084590 2.401552 3.480202 4.196385 3.713538 12 C 3.890973 4.436923 2.541956 2.756550 2.767243 13 H 4.436923 4.785996 3.084793 2.926117 3.460783 14 C 4.705104 5.429952 3.355982 3.717849 3.169229 15 H 5.690714 6.381699 4.271563 4.462921 4.034974 16 H 4.640555 5.500053 3.475696 4.091532 3.093513 6 7 8 9 10 6 C 0.000000 7 H 1.084128 0.000000 8 H 1.081160 1.754243 0.000000 9 C 3.355982 3.717849 3.169229 0.000000 10 H 3.475696 4.091532 3.093513 1.073314 0.000000 11 H 4.271563 4.462921 4.034974 1.072806 1.837120 12 C 1.522388 2.147320 2.139177 4.705104 4.640555 13 H 2.230036 2.452431 3.051440 5.429952 5.500053 14 C 2.495920 3.309739 2.654467 5.268640 4.936216 15 H 3.480202 4.196385 3.713538 6.294252 5.939688 16 H 2.719793 3.660823 2.474641 4.936216 4.423019 11 12 13 14 15 11 H 0.000000 12 C 5.690714 0.000000 13 H 6.381699 1.073847 0.000000 14 C 6.294252 1.313872 2.066155 0.000000 15 H 7.333087 2.084590 2.401552 1.072806 0.000000 16 H 5.939688 2.079702 3.028585 1.073314 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433708 1.896527 -0.382196 2 1 0 0.758774 2.269515 -1.335275 3 6 0 -0.433708 0.645428 -0.379564 4 1 0 -1.071244 0.638801 -1.256397 5 1 0 -1.065466 0.649867 0.497802 6 6 0 0.433708 -0.645428 -0.379564 7 1 0 1.071244 -0.638801 -1.256397 8 1 0 1.065466 -0.649867 0.497802 9 6 0 0.822948 2.502478 0.716701 10 1 0 0.504721 2.153145 1.680391 11 1 0 1.465540 3.360913 0.683830 12 6 0 -0.433708 -1.896527 -0.382196 13 1 0 -0.758774 -2.269515 -1.335275 14 6 0 -0.822948 -2.502478 0.716701 15 1 0 -1.465540 -3.360913 0.683830 16 1 0 -0.504721 -2.153145 1.680391 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157667 1.5470398 1.4667870 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 214.6952549789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690151391 A.U. after 13 cycles Convg = 0.1755D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001173428 -0.006819220 -0.000216775 2 1 0.000711722 -0.001454555 -0.002188349 3 6 0.003176596 0.005848049 -0.002827603 4 1 -0.001366864 -0.000565657 0.000526287 5 1 -0.000681973 -0.002083637 0.000753466 6 6 -0.003148200 -0.005858090 -0.002838556 7 1 0.001361530 0.000567543 0.000537953 8 1 0.000674424 0.002086307 0.000752875 9 6 -0.000246852 0.001306479 -0.000704505 10 1 0.000779438 0.001935544 0.002296620 11 1 -0.000341703 0.000493030 0.002367528 12 6 0.001175662 0.006818430 -0.000229169 13 1 -0.000689727 0.001446777 -0.002200513 14 6 0.000253878 -0.001308963 -0.000697361 15 1 0.000317948 -0.000484631 0.002372566 16 1 -0.000802452 -0.001927406 0.002295537 ------------------------------------------------------------------- Cartesian Forces: Max 0.006819220 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005280501 RMS 0.001794954 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= -7.27D-03 DEPred=-7.15D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0521D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12636 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.63643 RFO step: Lambda=-2.12136054D-03 EMin= 2.34239554D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769539 RMS(Int)= 0.00641558 Iteration 2 RMS(Cart)= 0.01013196 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 ClnCor: largest displacement from symmetrization is 9.06D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R2 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R3 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R4 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R5 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R6 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R7 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R8 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R9 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R10 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R11 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R12 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R13 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R14 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R15 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 A1 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A2 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A3 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A4 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A5 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A6 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A7 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A8 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A9 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A10 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A11 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A12 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A13 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A14 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A15 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A16 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A17 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A18 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A19 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A20 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A23 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D2 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D3 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D4 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D5 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D6 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D7 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D8 -0.00683 0.00026 -0.00045 0.00465 0.00415 -0.00268 D9 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D10 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D11 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D12 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D13 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09906 D14 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D15 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D16 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D17 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D18 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D19 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D20 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D21 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D22 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D23 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D24 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D25 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D26 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D27 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D28 -0.00683 0.00026 -0.00045 0.00465 0.00415 -0.00268 D29 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.362840 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052735 1.932492 -0.382280 2 1 0 0.405828 2.271815 -1.340886 3 6 0 -0.550224 0.545795 -0.352857 4 1 0 -1.180221 0.395526 -1.224678 5 1 0 -1.171988 0.422758 0.526627 6 6 0 0.553961 -0.547116 -0.345387 7 1 0 1.192668 -0.399927 -1.211377 8 1 0 1.166882 -0.420952 0.539843 9 6 0 0.182190 2.707048 0.673023 10 1 0 -0.171135 2.406341 1.643113 11 1 0 0.635629 3.678178 0.613485 12 6 0 -0.048697 -1.933920 -0.375936 13 1 0 -0.392171 -2.276644 -1.336825 14 6 0 -0.188737 -2.704733 0.680754 15 1 0 -0.641573 -3.676076 0.620117 16 1 0 0.154853 -2.400584 1.653264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076449 0.000000 3 C 1.512401 2.206668 0.000000 4 H 2.142914 2.459577 1.086071 0.000000 5 H 2.146009 3.065310 1.084076 1.751537 0.000000 6 C 2.530029 2.993215 1.553620 2.160814 2.163323 7 H 2.725258 2.788207 2.160814 2.502703 3.047797 8 H 2.762306 3.371549 2.163323 3.047797 2.486430 9 C 1.315431 2.072504 2.501975 3.286422 2.659551 10 H 2.092096 3.042241 2.754857 3.644977 2.486534 11 H 2.092542 2.418725 3.485956 4.177554 3.724618 12 C 3.867748 4.338886 2.530029 2.725258 2.762306 13 H 4.338886 4.617933 2.993215 2.788207 3.371549 14 C 4.763634 5.404311 3.430008 3.771648 3.282033 15 H 5.739591 6.349803 4.333499 4.502372 4.134069 16 H 4.788467 5.555110 3.633566 4.228854 3.316788 6 7 8 9 10 6 C 0.000000 7 H 1.086071 0.000000 8 H 1.084076 1.751537 0.000000 9 C 3.430008 3.771648 3.282033 0.000000 10 H 3.633566 4.228854 3.316788 1.075331 0.000000 11 H 4.333499 4.502372 4.134069 1.073426 1.824436 12 C 1.512401 2.142914 2.146009 4.763634 4.788467 13 H 2.206668 2.459577 3.065310 5.404311 5.555110 14 C 2.501975 3.286422 2.659551 5.424484 5.200916 15 H 3.485956 4.177554 3.724618 6.436277 6.185761 16 H 2.754857 3.644977 2.486534 5.200916 4.817977 11 12 13 14 15 11 H 0.000000 12 C 5.739591 0.000000 13 H 6.349803 1.076449 0.000000 14 C 6.436277 1.315431 2.072504 0.000000 15 H 7.464338 2.092542 2.418725 1.073426 0.000000 16 H 6.185761 2.092096 3.042241 1.075331 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432847 1.884811 -0.376213 2 1 0 0.841812 2.150042 -1.335974 3 6 0 -0.432847 0.645040 -0.346227 4 1 0 -1.084099 0.624989 -1.215145 5 1 0 -1.062645 0.645267 0.536143 6 6 0 0.432847 -0.645040 -0.346227 7 1 0 1.084099 -0.624989 -1.215145 8 1 0 1.062645 -0.645267 0.536143 9 6 0 0.718059 2.615463 0.679799 10 1 0 0.316572 2.388097 1.651112 11 1 0 1.354699 3.477625 0.619710 12 6 0 -0.432847 -1.884811 -0.376213 13 1 0 -0.841812 -2.150042 -1.335974 14 6 0 -0.718059 -2.615463 0.679799 15 1 0 -1.354699 -3.477625 0.619710 16 1 0 -0.316572 -2.388097 1.651112 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352149 1.4970620 1.4285807 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 214.1378500532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691741028 A.U. after 12 cycles Convg = 0.3846D-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 -0.001443541 -0.001410070 -0.000972084 2 1 0.001140304 -0.000482536 0.000193855 3 6 -0.000362892 0.000570086 -0.000178201 4 1 -0.000319497 0.000659876 0.000409421 5 1 0.000791687 -0.000142396 -0.000084615 6 6 0.000364649 -0.000570708 -0.000172533 7 1 0.000315366 -0.000658415 0.000414939 8 1 -0.000790796 0.000142082 -0.000093050 9 6 -0.000871210 0.001152927 0.001002816 10 1 0.000298643 -0.000076927 -0.000280033 11 1 0.000212650 -0.000119541 -0.000094203 12 6 0.001453237 0.001406642 -0.000962558 13 1 -0.001142181 0.000483200 0.000180705 14 6 0.000861095 -0.001149350 0.001015577 15 1 -0.000211693 0.000119203 -0.000096753 16 1 -0.000295820 0.000075929 -0.000283283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453237 RMS 0.000700338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119813 RMS 0.000402979 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= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5511D+00 Trust test= 1.11D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00238 0.01257 0.01326 Eigenvalues --- 0.02681 0.02682 0.02697 0.02752 0.04099 Eigenvalues --- 0.04104 0.05380 0.05452 0.08928 0.09149 Eigenvalues --- 0.12468 0.12606 0.15667 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20568 0.21949 Eigenvalues --- 0.22001 0.22439 0.27231 0.28519 0.28950 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37417 Eigenvalues --- 0.53930 0.62802 RFO step: Lambda=-9.50176439D-04 EMin= 1.63813198D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930261 RMS(Int)= 0.01547039 Iteration 2 RMS(Cart)= 0.02293669 RMS(Int)= 0.00028275 Iteration 3 RMS(Cart)= 0.00038417 RMS(Int)= 0.00004324 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004324 ClnCor: largest displacement from symmetrization is 6.81D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R2 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R3 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R4 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R5 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R6 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R7 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R8 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R9 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R10 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R11 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R12 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R13 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R14 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R15 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 A1 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A2 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A3 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A4 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A5 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A6 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A7 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A8 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A9 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A10 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A11 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A12 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A13 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A14 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A15 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A16 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A17 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A18 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A19 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A20 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A23 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D2 -2.79902 -0.00064 -0.08692 -0.14612 -0.23305 -3.03207 D3 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D4 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D5 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D6 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D7 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D8 -0.00268 -0.00004 0.00263 0.00434 0.00697 0.00428 D9 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D10 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D11 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D12 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D13 -3.09906 0.00029 0.02465 0.00368 0.02832 -3.07073 D14 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D15 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D16 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D17 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D18 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D19 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D20 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D21 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D22 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D23 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D24 -2.79902 -0.00064 -0.08692 -0.14612 -0.23305 -3.03207 D25 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D26 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D27 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D28 -0.00268 -0.00004 0.00263 0.00434 0.00697 0.00428 D29 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.502684 0.001800 NO RMS Displacement 0.164833 0.001200 NO Predicted change in Energy=-9.514953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121458 1.923234 -0.362724 2 1 0 0.671078 2.139813 -1.263614 3 6 0 -0.530517 0.566120 -0.313815 4 1 0 -1.173091 0.436180 -1.180074 5 1 0 -1.150365 0.469218 0.570181 6 6 0 0.533863 -0.567303 -0.306473 7 1 0 1.185090 -0.440422 -1.166703 8 1 0 1.144822 -0.467258 0.583342 9 6 0 0.101483 2.801906 0.617435 10 1 0 -0.426804 2.619679 1.536039 11 1 0 0.616174 3.741810 0.551654 12 6 0 -0.117613 -1.924594 -0.357103 13 1 0 -0.658180 -2.144374 -1.262684 14 6 0 -0.107478 -2.799786 0.626314 15 1 0 -0.621501 -3.739926 0.558709 16 1 0 0.411579 -2.614296 1.549515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077308 0.000000 3 C 1.506394 2.196010 0.000000 4 H 2.134303 2.512032 1.086366 0.000000 5 H 2.145229 3.077555 1.083997 1.750714 0.000000 6 C 2.525078 2.874618 1.554865 2.164220 2.163220 7 H 2.713774 2.632720 2.164220 2.515875 3.049353 8 H 2.767086 3.229938 2.163220 3.049353 2.478919 9 C 1.316501 2.073922 2.503076 3.232992 2.647790 10 H 2.095454 3.045270 2.765832 3.563970 2.465950 11 H 2.094766 2.421694 3.485533 4.138543 3.718986 12 C 3.855252 4.238302 2.525078 2.713774 2.767086 13 H 4.238302 4.485665 2.874618 2.632720 3.229938 14 C 4.830893 5.345804 3.520245 3.856170 3.431785 15 H 5.785535 6.289909 4.394497 4.557135 4.242254 16 H 4.932546 5.530153 3.804548 4.389446 3.592606 6 7 8 9 10 6 C 0.000000 7 H 1.086366 0.000000 8 H 1.083997 1.750714 0.000000 9 C 3.520245 3.856170 3.431785 0.000000 10 H 3.804548 4.389446 3.592606 1.075233 0.000000 11 H 4.394497 4.557135 4.242254 1.073617 1.820987 12 C 1.506394 2.134303 2.145229 4.830893 4.932546 13 H 2.196010 2.512032 3.077555 5.345804 5.530153 14 C 2.503076 3.232992 2.647790 5.605596 5.504560 15 H 3.485533 4.138543 3.718986 6.581924 6.437209 16 H 2.765832 3.563970 2.465950 5.504560 5.300713 11 12 13 14 15 11 H 0.000000 12 C 5.785535 0.000000 13 H 6.289909 1.077308 0.000000 14 C 6.581924 1.316501 2.073922 0.000000 15 H 7.583420 2.094766 2.421694 1.073617 0.000000 16 H 6.437209 2.095454 3.045270 1.075233 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028285 1.927419 -0.357705 2 1 0 0.562441 2.171165 -1.260953 3 6 0 -0.558440 0.540876 -0.307935 4 1 0 -1.198541 0.381977 -1.171191 5 1 0 -1.168496 0.413372 0.578983 6 6 0 0.558440 -0.540876 -0.307935 7 1 0 1.198541 -0.381977 -1.171191 8 1 0 1.168496 -0.413372 0.578983 9 6 0 -0.028285 2.802655 0.624097 10 1 0 -0.542668 2.594205 1.545013 11 1 0 0.440981 3.765979 0.557403 12 6 0 -0.028285 -1.927419 -0.357705 13 1 0 -0.562441 -2.171165 -1.260953 14 6 0 0.028285 -2.802655 0.624097 15 1 0 -0.440981 -3.765979 0.557403 16 1 0 0.542668 -2.594205 1.545013 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994560 1.4366216 1.3887621 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 213.5415057888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692481299 A.U. after 12 cycles Convg = 0.8756D-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 0.002204097 0.000546035 0.001584922 2 1 -0.000518729 0.000435277 0.000060487 3 6 -0.001082902 -0.001606830 -0.000364740 4 1 -0.000085101 -0.000113705 -0.000337477 5 1 0.000427110 0.000607061 -0.000018085 6 6 0.001086532 0.001605547 -0.000359560 7 1 0.000088481 0.000112510 -0.000337008 8 1 -0.000426918 -0.000607129 -0.000020214 9 6 0.000029593 0.000360108 0.000716268 10 1 -0.000093959 -0.000641943 -0.000637841 11 1 -0.000409901 0.000042246 -0.001000518 12 6 -0.002219881 -0.000540454 0.001564676 13 1 0.000518089 -0.000435050 0.000067225 14 6 -0.000036777 -0.000357568 0.000717207 15 1 0.000419908 -0.000045784 -0.000996203 16 1 0.000100358 0.000639680 -0.000639138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219881 RMS 0.000799623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001168908 RMS 0.000477032 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= -7.40D-04 DEPred=-9.51D-04 R= 7.78D-01 SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3049D+00 Trust test= 7.78D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.01265 0.01586 Eigenvalues --- 0.02681 0.02681 0.02694 0.03008 0.04106 Eigenvalues --- 0.04128 0.05380 0.05449 0.08920 0.09122 Eigenvalues --- 0.12600 0.12664 0.15803 0.15989 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.20548 0.21943 Eigenvalues --- 0.22003 0.22465 0.27565 0.28519 0.28986 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37279 0.37421 Eigenvalues --- 0.53930 0.63129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46033630D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981309 RMS(Int)= 0.00116219 Iteration 2 RMS(Cart)= 0.00221993 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009222 ClnCor: largest displacement from symmetrization is 7.74D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R2 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R3 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R4 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R5 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R6 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R7 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R8 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R9 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R10 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R11 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R12 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R13 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R14 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R15 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 A1 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A2 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A3 2.17797 -0.00004 -0.00043 0.00143 0.00070 2.17867 A4 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A5 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A6 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A7 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A8 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A9 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A10 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A11 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A12 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A13 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A14 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A15 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A16 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A17 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A18 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A19 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A20 2.17797 -0.00004 -0.00043 0.00143 0.00070 2.17867 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A23 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 -0.96231 0.00028 0.01176 -0.04456 -0.03279 -0.99510 D2 -3.03207 0.00036 0.01170 -0.04413 -0.03241 -3.06448 D3 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D4 2.22726 -0.00042 0.01036 -0.08971 -0.07937 2.14789 D5 0.15750 -0.00034 0.01030 -0.08928 -0.07899 0.07851 D6 -1.95576 -0.00044 0.01038 -0.08744 -0.07707 -2.03283 D7 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 D8 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D9 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D10 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D11 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97709 D12 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D13 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D14 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D15 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D16 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97709 D17 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D18 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D19 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D20 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D21 -1.95576 -0.00044 0.01038 -0.08744 -0.07707 -2.03283 D22 -0.96231 0.00028 0.01176 -0.04456 -0.03279 -0.99510 D23 2.22726 -0.00042 0.01036 -0.08971 -0.07937 2.14789 D24 -3.03207 0.00036 0.01170 -0.04413 -0.03241 -3.06448 D25 0.15750 -0.00034 0.01030 -0.08928 -0.07899 0.07851 D26 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D27 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D28 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D29 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.143133 0.001800 NO RMS Displacement 0.049829 0.001200 NO Predicted change in Energy=-1.581346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161802 1.922495 -0.343400 2 1 0 0.746441 2.123753 -1.225263 3 6 0 -0.518158 0.577101 -0.308205 4 1 0 -1.159375 0.465557 -1.178666 5 1 0 -1.142453 0.492763 0.573329 6 6 0 0.521449 -0.578265 -0.300947 7 1 0 1.171360 -0.469795 -1.165328 8 1 0 1.136878 -0.490792 0.586495 9 6 0 0.084683 2.828360 0.607326 10 1 0 -0.498448 2.669220 1.495814 11 1 0 0.589888 3.772717 0.534048 12 6 0 -0.158148 -1.923787 -0.338187 13 1 0 -0.733923 -2.128179 -1.225148 14 6 0 -0.090578 -2.826275 0.616468 15 1 0 -0.595040 -3.770895 0.541478 16 1 0 0.483621 -2.663977 1.510186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077028 0.000000 3 C 1.507870 2.198258 0.000000 4 H 2.136784 2.526642 1.086878 0.000000 5 H 2.141403 3.076196 1.083493 1.752288 0.000000 6 C 2.526846 2.864591 1.554254 2.164514 2.163337 7 H 2.723569 2.628810 2.164514 2.511451 3.050111 8 H 2.763953 3.204802 2.163337 3.050111 2.482520 9 C 1.315453 2.071902 2.503953 3.212520 2.638565 10 H 2.091945 3.041635 2.762577 3.527860 2.450037 11 H 2.092007 2.416354 3.485558 4.114683 3.709534 12 C 3.859571 4.241199 2.526846 2.723569 2.763953 13 H 4.241199 4.502267 2.864591 2.628810 3.204802 14 C 4.851378 5.347463 3.552579 3.898845 3.481999 15 H 5.811240 6.298240 4.430908 4.607049 4.298774 16 H 4.957326 5.520337 3.848986 4.441097 3.672442 6 7 8 9 10 6 C 0.000000 7 H 1.086878 0.000000 8 H 1.083493 1.752288 0.000000 9 C 3.552579 3.898845 3.481999 0.000000 10 H 3.848986 4.441097 3.672442 1.074605 0.000000 11 H 4.430908 4.607049 4.298774 1.073505 1.824054 12 C 1.507870 2.136784 2.141403 4.851378 4.957326 13 H 2.198258 2.526642 3.076196 5.347463 5.520337 14 C 2.503953 3.212520 2.638565 5.657358 5.580329 15 H 3.485558 4.114683 3.709534 6.634495 6.511157 16 H 2.762577 3.527860 2.450037 5.580329 5.422883 11 12 13 14 15 11 H 0.000000 12 C 5.811240 0.000000 13 H 6.298240 1.077028 0.000000 14 C 6.634495 1.315453 2.071902 0.000000 15 H 7.636111 2.092007 2.416354 1.073505 0.000000 16 H 6.511157 2.091945 3.041635 1.074605 1.824054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059656 1.928863 -0.341783 2 1 0 0.628526 2.161610 -1.226207 3 6 0 -0.549175 0.549848 -0.305565 4 1 0 -1.188146 0.406392 -1.172998 5 1 0 -1.163734 0.431799 0.578936 6 6 0 0.549175 -0.549848 -0.305565 7 1 0 1.188146 -0.406392 -1.172998 8 1 0 1.163734 -0.431799 0.578936 9 6 0 -0.059656 2.828050 0.610922 10 1 0 -0.629178 2.637432 1.502037 11 1 0 0.395337 3.797533 0.536786 12 6 0 -0.059656 -1.928863 -0.341783 13 1 0 -0.628526 -2.161610 -1.226207 14 6 0 0.059656 -2.828050 0.610922 15 1 0 -0.395337 -3.797533 0.536786 16 1 0 0.629178 -2.637432 1.502037 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403007 1.4171887 1.3751009 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 213.2787571240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692562088 A.U. after 10 cycles Convg = 0.8057D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219804 0.000666045 -0.001494800 2 1 0.000499289 -0.000250550 0.000215149 3 6 0.001363520 -0.001093347 0.000523234 4 1 0.000230740 0.000268267 -0.000124622 5 1 -0.000100687 0.000146211 0.000065971 6 6 -0.001368677 0.001095170 0.000505664 7 1 -0.000229484 -0.000268711 -0.000125977 8 1 0.000100018 -0.000145974 0.000067495 9 6 -0.000568658 0.000932994 0.000604181 10 1 0.000304085 -0.000256192 0.000180932 11 1 0.000342168 -0.000273389 0.000033969 12 6 0.001234713 -0.000671317 -0.001480129 13 1 -0.000501416 0.000251302 0.000209245 14 6 0.000562557 -0.000930837 0.000613153 15 1 -0.000342486 0.000273502 0.000029569 16 1 -0.000305878 0.000256826 0.000176966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494800 RMS 0.000644593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935527 RMS 0.000328091 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= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8015D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22660 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05693212D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66870 0.30658 0.02472 Iteration 1 RMS(Cart)= 0.01774972 RMS(Int)= 0.00016386 Iteration 2 RMS(Cart)= 0.00025544 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 4.25D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R2 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R3 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R4 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R5 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R6 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R7 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R8 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R9 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R10 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R11 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R12 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R13 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R14 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R15 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 A1 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A2 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A3 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A4 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A5 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A6 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A7 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A8 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A9 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A10 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A11 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A12 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A13 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A14 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A15 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A16 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A17 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A18 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A19 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A20 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A23 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D2 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D3 1.10736 -0.00026 0.01590 -0.00595 0.00994 1.11731 D4 2.14789 0.00015 0.03139 -0.00469 0.02671 2.17460 D5 0.07851 0.00043 0.03124 -0.00302 0.02823 0.10674 D6 -2.03283 0.00020 0.03064 -0.00486 0.02579 -2.00704 D7 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D8 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D9 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D10 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D11 -0.97709 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D12 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D13 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D14 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D15 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D16 -0.97709 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D17 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D18 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D19 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D20 1.10736 -0.00026 0.01590 -0.00595 0.00994 1.11731 D21 -2.03283 0.00020 0.03064 -0.00486 0.02579 -2.00704 D22 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D23 2.14789 0.00015 0.03139 -0.00469 0.02671 2.17460 D24 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D25 0.07851 0.00043 0.03124 -0.00302 0.02823 0.10674 D26 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D27 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D28 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D29 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.047531 0.001800 NO RMS Displacement 0.017717 0.001200 NO Predicted change in Energy=-4.048078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150175 1.925725 -0.349550 2 1 0 0.725577 2.135574 -1.235465 3 6 0 -0.520412 0.574376 -0.314298 4 1 0 -1.159419 0.460080 -1.185905 5 1 0 -1.145676 0.487421 0.566380 6 6 0 0.523764 -0.575561 -0.307028 7 1 0 1.171476 -0.464343 -1.172586 8 1 0 1.140171 -0.485475 0.579559 9 6 0 0.088363 2.819815 0.614432 10 1 0 -0.473473 2.645312 1.513717 11 1 0 0.595428 3.763393 0.545725 12 6 0 -0.146460 -1.927039 -0.344209 13 1 0 -0.712958 -2.140036 -1.235098 14 6 0 -0.094328 -2.817706 0.623507 15 1 0 -0.600697 -3.761530 0.553065 16 1 0 0.458468 -2.640007 1.527754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077019 0.000000 3 C 1.508998 2.199631 0.000000 4 H 2.136034 2.522488 1.086780 0.000000 5 H 2.141699 3.076466 1.083564 1.752552 0.000000 6 C 2.529389 2.872799 1.553290 2.162887 2.163285 7 H 2.726330 2.638627 2.162887 2.507550 3.049435 8 H 2.767169 3.214980 2.163285 3.049435 2.484310 9 C 1.316237 2.072764 2.505024 3.219708 2.639170 10 H 2.092488 3.042295 2.762721 3.540300 2.450673 11 H 2.092078 2.416479 3.486341 4.121882 3.709968 12 C 3.864171 4.249660 2.529389 2.726330 2.767169 13 H 4.249660 4.511122 2.872799 2.638627 3.214980 14 C 4.848377 5.353784 3.545030 3.892591 3.468783 15 H 5.807185 6.303466 4.422538 4.599802 4.283780 16 H 4.946233 5.523848 3.831921 4.426290 3.643944 6 7 8 9 10 6 C 0.000000 7 H 1.086780 0.000000 8 H 1.083564 1.752552 0.000000 9 C 3.545030 3.892591 3.468783 0.000000 10 H 3.831921 4.426290 3.643944 1.074627 0.000000 11 H 4.422538 4.599802 4.283780 1.073395 1.824737 12 C 1.508998 2.136034 2.141699 4.848377 4.946233 13 H 2.199631 2.522488 3.076466 5.353784 5.523848 14 C 2.505024 3.219708 2.639170 5.640487 5.548044 15 H 3.486341 4.121882 3.709968 6.617603 6.479713 16 H 2.762721 3.540300 2.450673 5.548044 5.366872 11 12 13 14 15 11 H 0.000000 12 C 5.807185 0.000000 13 H 6.303466 1.077019 0.000000 14 C 6.617603 1.316237 2.072764 0.000000 15 H 7.619399 2.092078 2.416479 1.073395 0.000000 16 H 6.479713 2.092488 3.042295 1.074627 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050958 1.931413 -0.346760 2 1 0 0.610523 2.171363 -1.235174 3 6 0 -0.550434 0.547906 -0.310543 4 1 0 -1.187295 0.402845 -1.179137 5 1 0 -1.166022 0.428186 0.573102 6 6 0 0.550434 -0.547906 -0.310543 7 1 0 1.187295 -0.402845 -1.179137 8 1 0 1.166022 -0.428186 0.573102 9 6 0 -0.050958 2.819783 0.619103 10 1 0 -0.598688 2.615798 1.520882 11 1 0 0.407517 3.787841 0.549527 12 6 0 -0.050958 -1.931413 -0.346760 13 1 0 -0.610523 -2.171363 -1.235174 14 6 0 0.050958 -2.819783 0.619103 15 1 0 -0.407517 -3.787841 0.549527 16 1 0 0.598688 -2.615798 1.520882 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826389 1.4225605 1.3775743 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 213.2732117622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692600901 A.U. after 10 cycles Convg = 0.6283D-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 -0.000136709 0.000077517 -0.000045847 2 1 -0.000014953 -0.000004491 -0.000027344 3 6 0.000329243 -0.000326409 0.000161347 4 1 -0.000036748 0.000124006 -0.000029973 5 1 -0.000055044 0.000050706 0.000007924 6 6 -0.000330838 0.000326973 0.000156881 7 1 0.000037044 -0.000124111 -0.000029163 8 1 0.000054961 -0.000050676 0.000008655 9 6 0.000107391 -0.000221462 0.000051629 10 1 -0.000095326 0.000032182 -0.000078683 11 1 0.000007609 -0.000021405 -0.000038013 12 6 0.000137160 -0.000077677 -0.000044199 13 1 0.000015227 0.000004394 -0.000027208 14 6 -0.000107899 0.000221641 0.000049765 15 1 -0.000007227 0.000021270 -0.000038163 16 1 0.000096109 -0.000032459 -0.000077609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330838 RMS 0.000124763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285118 RMS 0.000075770 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= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3438D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89251015D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00753 Iteration 1 RMS(Cart)= 0.00268119 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 2.16D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R2 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R3 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R4 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R5 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R6 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R7 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R8 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R9 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R10 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R11 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R12 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R13 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R14 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R15 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 A1 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A2 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A3 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A4 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A5 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A6 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A7 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A8 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A9 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A10 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A11 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A12 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A13 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A14 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A15 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A16 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A17 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A18 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A19 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A20 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A23 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D2 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D3 1.11731 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D4 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D5 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D6 -2.00704 0.00000 -0.00120 -0.00039 -0.00158 -2.00863 D7 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D8 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D9 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D10 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D11 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D12 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D13 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D14 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D15 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D16 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D17 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D18 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D19 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D20 1.11731 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D21 -2.00704 0.00000 -0.00120 -0.00039 -0.00158 -2.00863 D22 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D23 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D24 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D25 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D26 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D27 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D28 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D29 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006416 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150435 1.925247 -0.349649 2 1 0 0.727189 2.133067 -1.235187 3 6 0 -0.520174 0.574224 -0.312208 4 1 0 -1.159711 0.460236 -1.183515 5 1 0 -1.145288 0.488695 0.568769 6 6 0 0.523505 -0.575402 -0.304940 7 1 0 1.171744 -0.464491 -1.170193 8 1 0 1.139759 -0.486740 0.581949 9 6 0 0.088129 2.820618 0.612981 10 1 0 -0.476839 2.648673 1.510759 11 1 0 0.595656 3.763832 0.543077 12 6 0 -0.146719 -1.926561 -0.344313 13 1 0 -0.714573 -2.137529 -1.234845 14 6 0 -0.094081 -2.818514 0.622060 15 1 0 -0.600898 -3.761979 0.550416 16 1 0 0.461864 -2.643378 1.524841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.508768 2.199500 0.000000 4 H 2.134964 2.522187 1.086820 0.000000 5 H 2.141511 3.076425 1.083606 1.752574 0.000000 6 C 2.528720 2.871002 1.552727 2.162789 2.163456 7 H 2.725291 2.636126 2.162789 2.508182 3.049785 8 H 2.768451 3.214901 2.163456 3.049785 2.484570 9 C 1.316141 2.072884 2.504454 3.218059 2.638397 10 H 2.092352 3.042327 2.761960 3.537610 2.449423 11 H 2.091788 2.416386 3.485712 4.120216 3.709187 12 C 3.863256 4.247111 2.528720 2.725291 2.768451 13 H 4.247111 4.507401 2.871002 2.636126 3.214901 14 C 4.848430 5.351823 3.544726 3.891769 3.470664 15 H 5.806820 6.301092 4.421911 4.598466 4.285432 16 H 4.948033 5.522914 3.833029 4.426863 3.647861 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 3.544726 3.891769 3.470664 0.000000 10 H 3.833029 4.426863 3.647861 1.074597 0.000000 11 H 4.421911 4.598466 4.285432 1.073370 1.824893 12 C 1.508768 2.134964 2.141511 4.848430 4.948033 13 H 2.199500 2.522187 3.076425 5.351823 5.522914 14 C 2.504454 3.218059 2.638397 5.642082 5.552154 15 H 3.485712 4.120216 3.709187 6.618856 6.483371 16 H 2.761960 3.537610 2.449423 5.552154 5.374678 11 12 13 14 15 11 H 0.000000 12 C 5.806820 0.000000 13 H 6.301092 1.077039 0.000000 14 C 6.618856 1.316141 2.072884 0.000000 15 H 7.620343 2.091788 2.416386 1.073370 0.000000 16 H 6.483371 2.092352 3.042327 1.074597 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051240 1.930948 -0.346978 2 1 0 0.612260 2.168941 -1.235026 3 6 0 -0.550178 0.547763 -0.308571 4 1 0 -1.187582 0.402981 -1.176863 5 1 0 -1.165686 0.429474 0.575374 6 6 0 0.550178 -0.547763 -0.308571 7 1 0 1.187582 -0.402981 -1.176863 8 1 0 1.165686 -0.429474 0.575374 9 6 0 -0.051240 2.820575 0.617537 10 1 0 -0.602236 2.618989 1.517829 11 1 0 0.407707 3.788295 0.546762 12 6 0 -0.051240 -1.930948 -0.346978 13 1 0 -0.612260 -2.168941 -1.235026 14 6 0 0.051240 -2.820575 0.617537 15 1 0 -0.407707 -3.788295 0.546762 16 1 0 0.602236 -2.618989 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 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 213.2974693530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692602200 A.U. after 9 cycles Convg = 0.3366D-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 0.000067394 0.000016735 0.000108222 2 1 -0.000011350 -0.000004574 0.000001323 3 6 0.000097851 -0.000088795 -0.000035447 4 1 -0.000047963 -0.000028381 -0.000011024 5 1 -0.000008727 -0.000002898 -0.000008999 6 6 -0.000097489 0.000088667 -0.000036740 7 1 0.000048071 0.000028343 -0.000010644 8 1 0.000008816 0.000002867 -0.000008921 9 6 -0.000067543 0.000026489 -0.000081989 10 1 0.000038596 -0.000014832 0.000010448 11 1 0.000012906 0.000007753 0.000018029 12 6 -0.000068476 -0.000016353 0.000107600 13 1 0.000011336 0.000004579 0.000001421 14 6 0.000068361 -0.000026778 -0.000081213 15 1 -0.000013086 -0.000007690 0.000017926 16 1 -0.000038698 0.000014868 0.000010008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108222 RMS 0.000047060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120082 RMS 0.000024459 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= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4999D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00519446D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18254 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042467 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 7.11D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R2 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R3 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R4 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R5 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R6 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R7 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R8 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R9 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R10 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R11 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R12 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R13 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R14 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R15 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 A1 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A2 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A3 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A4 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A5 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A6 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A7 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A8 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A9 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A10 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A11 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A12 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A13 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A14 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A15 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A16 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A17 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A18 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A19 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A20 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A23 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D2 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D3 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D4 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D5 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D6 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D7 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D8 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D9 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D10 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D11 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D12 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D13 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D14 1.13308 0.00003 -0.00022 0.00016 -0.00006 1.13302 D15 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D16 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D17 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D18 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D19 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D20 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D21 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D22 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D23 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D24 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D25 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D26 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D27 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D28 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D29 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688954D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5527 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5088 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5438 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6988 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.7489 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.32 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.367 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7007 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7614 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.9966 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.7614 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.9966 -DE/DX = 0.0 ! ! A12 A(3,6,12) 111.367 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7007 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.6073 -DE/DX = 0.0 ! ! A15 A(8,6,12) 110.32 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.809 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8563 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3343 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8563 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.809 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -56.549 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -174.9796 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 63.8484 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 124.5169 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 6.0863 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -115.0858 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.9876 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.2396 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -1.0947 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 179.1325 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -55.9732 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 61.1909 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -176.8672 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 64.9209 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -177.915 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -55.9732 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -177.915 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -60.7509 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 61.1909 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 63.8484 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -115.0858 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -56.549 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 124.5169 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -174.9796 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 6.0863 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 179.1325 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -1.0947 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2396 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150435 1.925247 -0.349649 2 1 0 0.727189 2.133067 -1.235187 3 6 0 -0.520174 0.574224 -0.312208 4 1 0 -1.159711 0.460236 -1.183515 5 1 0 -1.145288 0.488695 0.568769 6 6 0 0.523505 -0.575402 -0.304940 7 1 0 1.171744 -0.464491 -1.170193 8 1 0 1.139759 -0.486740 0.581949 9 6 0 0.088129 2.820618 0.612981 10 1 0 -0.476839 2.648673 1.510759 11 1 0 0.595656 3.763832 0.543077 12 6 0 -0.146719 -1.926561 -0.344313 13 1 0 -0.714573 -2.137529 -1.234845 14 6 0 -0.094081 -2.818514 0.622060 15 1 0 -0.600898 -3.761979 0.550416 16 1 0 0.461864 -2.643378 1.524841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.508768 2.199500 0.000000 4 H 2.134964 2.522187 1.086820 0.000000 5 H 2.141511 3.076425 1.083606 1.752574 0.000000 6 C 2.528720 2.871002 1.552727 2.162789 2.163456 7 H 2.725291 2.636126 2.162789 2.508182 3.049785 8 H 2.768451 3.214901 2.163456 3.049785 2.484570 9 C 1.316141 2.072884 2.504454 3.218059 2.638397 10 H 2.092352 3.042327 2.761960 3.537610 2.449423 11 H 2.091788 2.416386 3.485712 4.120216 3.709187 12 C 3.863256 4.247111 2.528720 2.725291 2.768451 13 H 4.247111 4.507401 2.871002 2.636126 3.214901 14 C 4.848430 5.351823 3.544726 3.891769 3.470664 15 H 5.806820 6.301092 4.421911 4.598466 4.285432 16 H 4.948033 5.522914 3.833029 4.426863 3.647861 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 3.544726 3.891769 3.470664 0.000000 10 H 3.833029 4.426863 3.647861 1.074597 0.000000 11 H 4.421911 4.598466 4.285432 1.073370 1.824893 12 C 1.508768 2.134964 2.141511 4.848430 4.948033 13 H 2.199500 2.522187 3.076425 5.351823 5.522914 14 C 2.504454 3.218059 2.638397 5.642082 5.552154 15 H 3.485712 4.120216 3.709187 6.618856 6.483371 16 H 2.761960 3.537610 2.449423 5.552154 5.374678 11 12 13 14 15 11 H 0.000000 12 C 5.806820 0.000000 13 H 6.301092 1.077039 0.000000 14 C 6.618856 1.316141 2.072884 0.000000 15 H 7.620343 2.091788 2.416386 1.073370 0.000000 16 H 6.483371 2.092352 3.042327 1.074597 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051240 1.930948 -0.346978 2 1 0 0.612260 2.168941 -1.235026 3 6 0 -0.550178 0.547763 -0.308571 4 1 0 -1.187582 0.402981 -1.176863 5 1 0 -1.165686 0.429474 0.575374 6 6 0 0.550178 -0.547763 -0.308571 7 1 0 1.187582 -0.402981 -1.176863 8 1 0 1.165686 -0.429474 0.575374 9 6 0 -0.051240 2.820575 0.617537 10 1 0 -0.602236 2.618989 1.517829 11 1 0 0.407707 3.788295 0.546762 12 6 0 -0.051240 -1.930948 -0.346978 13 1 0 -0.612260 -2.168941 -1.235026 14 6 0 0.051240 -2.820575 0.617537 15 1 0 -0.407707 -3.788295 0.546762 16 1 0 0.602236 -2.618989 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 1.4222006 1.3776492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269596 0.397897 0.272528 -0.048143 -0.047366 -0.081837 2 H 0.397897 0.460041 -0.040283 -0.000489 0.002133 -0.000070 3 C 0.272528 -0.040283 5.464790 0.385486 0.389217 0.233800 4 H -0.048143 -0.000489 0.385486 0.512178 -0.022494 -0.050081 5 H -0.047366 0.002133 0.389217 -0.022494 0.487981 -0.042642 6 C -0.081837 -0.000070 0.233800 -0.050081 -0.042642 5.464790 7 H 0.000341 0.001576 -0.050081 -0.000959 0.003072 0.385486 8 H 0.000416 0.000190 -0.042642 0.003072 -0.001118 0.389217 9 C 0.545254 -0.040744 -0.079812 0.000972 0.001733 0.000816 10 H -0.054727 0.002313 -0.001869 0.000058 0.002199 0.000054 11 H -0.051333 -0.002132 0.002632 -0.000062 0.000057 -0.000068 12 C 0.004569 -0.000063 -0.081837 0.000341 0.000416 0.272528 13 H -0.000063 0.000002 -0.000070 0.001576 0.000190 -0.040283 14 C -0.000035 0.000000 0.000816 0.000193 0.000845 -0.079812 15 H 0.000001 0.000000 -0.000068 0.000000 -0.000009 0.002632 16 H -0.000002 0.000000 0.000054 0.000004 0.000054 -0.001869 7 8 9 10 11 12 1 C 0.000341 0.000416 0.545254 -0.054727 -0.051333 0.004569 2 H 0.001576 0.000190 -0.040744 0.002313 -0.002132 -0.000063 3 C -0.050081 -0.042642 -0.079812 -0.001869 0.002632 -0.081837 4 H -0.000959 0.003072 0.000972 0.000058 -0.000062 0.000341 5 H 0.003072 -0.001118 0.001733 0.002199 0.000057 0.000416 6 C 0.385486 0.389217 0.000816 0.000054 -0.000068 0.272528 7 H 0.512178 -0.022494 0.000193 0.000004 0.000000 -0.048143 8 H -0.022494 0.487981 0.000845 0.000054 -0.000009 -0.047366 9 C 0.000193 0.000845 5.194416 0.399771 0.396083 -0.000035 10 H 0.000004 0.000054 0.399771 0.468190 -0.021610 -0.000002 11 H 0.000000 -0.000009 0.396083 -0.021610 0.466471 0.000001 12 C -0.048143 -0.047366 -0.000035 -0.000002 0.000001 5.269596 13 H -0.000489 0.002133 0.000000 0.000000 0.000000 0.397897 14 C 0.000972 0.001733 0.000000 0.000000 0.000000 0.545254 15 H -0.000062 0.000057 0.000000 0.000000 0.000000 -0.051333 16 H 0.000058 0.002199 0.000000 0.000000 0.000000 -0.054727 13 14 15 16 1 C -0.000063 -0.000035 0.000001 -0.000002 2 H 0.000002 0.000000 0.000000 0.000000 3 C -0.000070 0.000816 -0.000068 0.000054 4 H 0.001576 0.000193 0.000000 0.000004 5 H 0.000190 0.000845 -0.000009 0.000054 6 C -0.040283 -0.079812 0.002632 -0.001869 7 H -0.000489 0.000972 -0.000062 0.000058 8 H 0.002133 0.001733 0.000057 0.002199 9 C 0.000000 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 0.397897 0.545254 -0.051333 -0.054727 13 H 0.460041 -0.040744 -0.002132 0.002313 14 C -0.040744 5.194416 0.396083 0.399771 15 H -0.002132 0.396083 0.466471 -0.021610 16 H 0.002313 0.399771 -0.021610 0.468190 Mulliken atomic charges: 1 1 C -0.207093 2 H 0.219629 3 C -0.452661 4 H 0.218351 5 H 0.225730 6 C -0.452661 7 H 0.218351 8 H 0.225730 9 C -0.419491 10 H 0.205564 11 H 0.209971 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.209971 16 H 0.205564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012536 3 C -0.008580 6 C -0.008580 9 C -0.003956 12 C 0.012536 14 C -0.003956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7771 YY= -39.1232 ZZ= -37.1284 XY= 1.8381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7675 YY= -0.1136 ZZ= 1.8812 XY= 1.8381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0850 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5284 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6050 XYZ= -5.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3820 YYYY= -982.7550 ZZZZ= -120.6590 XXXY= 10.8178 XXXZ= 0.0000 YYYX= 48.9258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1856 XXZZ= -33.6326 YYZZ= -185.2435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9473 N-N= 2.132974693530D+02 E-N=-9.647756498553D+02 KE= 2.312827645225D+02 Symmetry A KE= 1.169393145972D+02 Symmetry B KE= 1.143434499253D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.1504347782,1.925 2468106,-0.3496493096|H,0.7271892603,2.1330673622,-1.2351873799|C,-0.5 201744081,0.574224201,-0.312207778|H,-1.1597105012,0.4602357494,-1.183 5154507|H,-1.1452881389,0.4886951178,0.5687685776|C,0.5235052529,-0.57 54019671,-0.3049401578|H,1.1717441639,-0.4644907816,-1.1701926441|H,1. 1397592798,-0.4867401438,0.5819486712|C,0.0881292243,2.8206179327,0.61 29806422|H,-0.476838801,2.6486729454,1.510758774|H,0.5956556434,3.7638 324946,0.5430766659|C,-0.1467189765,-1.9265606952,-0.3443129199|H,-0.7 145726347,-2.1375285267,-1.234845112|C,-0.0940806738,-2.8185135332,0.6 22060298|H,-0.6008977209,-3.7619789249,0.5504161976|H,0.4618638032,-2. 6433778713,1.5248408697||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69 26022|RMSD=3.366e-009|RMSF=4.706e-005|Dipole=0.0003997,-0.0001413,-0.0 797579|Quadrupole=-1.1732382,-0.2252622,1.3985005,1.4215278,-0.0154078 ,0.0100016|PG=C02 [X(C6H10)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 13:04:20 2011.