Entering Link 1 = C:\G09W\l1.exe PID= 3244. 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 04-Nov-2011 ****************************************** %mem=250MB %chk=D:\3rdyearlab\react_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 -3.83737 0.35369 -1.36563 C -3.49571 -0.21374 -2.54794 H -4.4862 1.20435 -1.34815 H -3.45831 -0.04895 -0.44961 H -3.87477 0.1889 -3.46396 C -2.56188 -1.43805 -2.57309 H -2.69407 -2.00594 -1.67591 H -2.79712 -2.04872 -3.41964 C -1.09925 -0.96614 -2.6711 H -0.96707 -0.39825 -3.56829 H -0.86402 -0.35547 -1.82455 C -0.16543 -2.19045 -2.69626 C 0.31467 -2.70041 -1.53608 H 0.10433 -2.63847 -3.62975 H 0.9635 -3.55107 -1.55356 H 0.04491 -2.2524 -0.60259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.837371 0.353690 -1.365629 2 6 0 -3.495707 -0.213741 -2.547938 3 1 0 -4.486198 1.204348 -1.348153 4 1 0 -3.458309 -0.048954 -0.449610 5 1 0 -3.874771 0.188901 -3.463956 6 6 0 -2.561882 -1.438053 -2.573089 7 1 0 -2.694065 -2.005938 -1.675907 8 1 0 -2.797117 -2.048716 -3.419644 9 6 0 -1.099252 -0.966137 -2.671105 10 1 0 -0.967069 -0.398253 -3.568286 11 1 0 -0.864017 -0.355474 -1.824550 12 6 0 -0.165427 -2.190449 -2.696256 13 6 0 0.314673 -2.700413 -1.536080 14 1 0 0.104335 -2.638465 -3.629750 15 1 0 0.963500 -3.551070 -1.553556 16 1 0 0.044912 -2.252396 -0.602587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 2.640315 2.148263 3.691218 2.432624 3.067328 8 H 3.327561 2.148263 4.210284 3.641061 2.483995 9 C 3.308098 2.514809 4.234691 3.367702 3.109057 10 H 3.695370 2.732978 4.458877 4.006798 2.968226 11 H 3.091012 2.732978 3.972428 2.952078 3.471114 12 C 4.661157 3.875582 5.657834 4.525096 4.473243 13 C 5.157138 4.661157 6.191190 4.737726 5.442084 14 H 5.442084 4.473243 6.406706 5.432429 4.884134 15 H 6.191190 5.657834 7.235703 5.747687 6.406706 16 H 4.737726 4.525095 5.747687 4.141391 5.432429 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.308098 3.091012 3.695370 2.509019 3.327561 14 H 3.109057 3.471114 2.968226 2.272510 2.483995 15 H 4.234691 3.972429 4.458878 3.490808 4.210284 16 H 3.367701 2.952077 4.006797 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432624 2.105120 1.070000 3.052261 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 2.474267 0.765416 2 6 0 -0.725963 1.796667 -0.408222 3 1 0 -0.725963 3.544267 0.765416 4 1 0 -0.725965 1.939267 1.692063 5 1 0 -0.725963 2.331667 -1.334869 6 6 0 -0.725963 0.256667 -0.408222 7 1 0 -1.230366 -0.100000 0.465430 8 1 0 -1.230366 -0.100000 -1.281873 9 6 0 0.725963 -0.256667 -0.408222 10 1 0 1.230366 0.100000 -1.281873 11 1 0 1.230366 0.100000 0.465430 12 6 0 0.725963 -1.796667 -0.408222 13 6 0 0.725963 -2.474267 0.765416 14 1 0 0.725963 -2.331667 -1.334869 15 1 0 0.725963 -3.544267 0.765416 16 1 0 0.725965 -1.939267 1.692063 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446144 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 214.4362335359 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) = -231.682884872 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 5.223073 0.526405 0.394232 0.400249 -0.039494 -0.089702 2 C 0.526405 5.308190 -0.050294 -0.054391 0.399335 0.272101 3 H 0.394232 -0.050294 0.462834 -0.018955 -0.001327 0.002488 4 H 0.400249 -0.054391 -0.018955 0.464464 0.001986 -0.001864 5 H -0.039494 0.399335 -0.001327 0.001986 0.445118 -0.030577 6 C -0.089702 0.272101 0.002488 -0.001864 -0.030577 5.465607 7 H -0.000172 -0.043478 0.000048 0.001525 0.001545 0.391887 8 H 0.002638 -0.042695 -0.000053 0.000056 -0.001220 0.386533 9 C -0.000082 -0.089798 -0.000052 0.000286 0.001050 0.228290 10 H 0.000384 0.000140 -0.000002 0.000007 0.000375 -0.046543 11 H 0.002427 -0.000672 -0.000018 0.000377 0.000086 -0.045111 12 C -0.000032 0.005610 0.000001 -0.000012 -0.000047 -0.089798 13 C -0.000003 -0.000032 0.000000 0.000000 0.000000 -0.000082 14 H 0.000000 -0.000047 0.000000 0.000000 0.000001 0.001050 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000052 16 H 0.000000 -0.000012 0.000000 0.000011 0.000000 0.000286 7 8 9 10 11 12 1 C -0.000172 0.002638 -0.000082 0.000384 0.002427 -0.000032 2 C -0.043478 -0.042695 -0.089798 0.000140 -0.000672 0.005610 3 H 0.000048 -0.000053 -0.000052 -0.000002 -0.000018 0.000001 4 H 0.001525 0.000056 0.000286 0.000007 0.000377 -0.000012 5 H 0.001545 -0.001220 0.001050 0.000375 0.000086 -0.000047 6 C 0.391887 0.386533 0.228290 -0.046543 -0.045111 -0.089798 7 H 0.477211 -0.021040 -0.045111 0.003062 -0.000947 -0.000672 8 H -0.021040 0.498327 -0.046543 -0.000972 0.003062 0.000140 9 C -0.045111 -0.046543 5.465607 0.386533 0.391887 0.272101 10 H 0.003062 -0.000972 0.386533 0.498327 -0.021040 -0.042695 11 H -0.000947 0.003062 0.391887 -0.021040 0.477211 -0.043478 12 C -0.000672 0.000140 0.272101 -0.042695 -0.043478 5.308190 13 C 0.002427 0.000384 -0.089702 0.002638 -0.000172 0.526405 14 H 0.000086 0.000375 -0.030577 -0.001220 0.001545 0.399335 15 H -0.000018 -0.000002 0.002488 -0.000053 0.000048 -0.050294 16 H 0.000377 0.000007 -0.001864 0.000056 0.001525 -0.054391 13 14 15 16 1 C -0.000003 0.000000 0.000000 0.000000 2 C -0.000032 -0.000047 0.000001 -0.000012 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000011 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.000082 0.001050 -0.000052 0.000286 7 H 0.002427 0.000086 -0.000018 0.000377 8 H 0.000384 0.000375 -0.000002 0.000007 9 C -0.089702 -0.030577 0.002488 -0.001864 10 H 0.002638 -0.001220 -0.000053 0.000056 11 H -0.000172 0.001545 0.000048 0.001525 12 C 0.526405 0.399335 -0.050294 -0.054391 13 C 5.223073 -0.039494 0.394232 0.400249 14 H -0.039494 0.445118 -0.001327 0.001986 15 H 0.394232 -0.001327 0.462834 -0.018955 16 H 0.400249 0.001986 -0.018955 0.464464 Mulliken atomic charges: 1 1 C -0.419924 2 C -0.230364 3 H 0.211098 4 H 0.206262 5 H 0.223168 6 C -0.444512 7 H 0.233269 8 H 0.221002 9 C -0.444512 10 H 0.221002 11 H 0.233269 12 C -0.230364 13 C -0.419924 14 H 0.223168 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 -0.002563 2 C -0.007196 6 C 0.009759 9 C 0.009759 12 C -0.007196 13 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= 0.6305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9134 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= -55.4244 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 39.5911 N-N= 2.144362335359D+02 E-N=-9.669756317211D+02 KE= 2.311256364796D+02 Symmetry A KE= 1.168522170479D+02 Symmetry B KE= 1.142734194317D+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 0.009693773 -0.017424206 -0.050909614 2 6 -0.005979359 0.003316802 0.053198612 3 1 -0.000034803 0.002434752 0.005406914 4 1 -0.002411935 0.001632825 0.004536538 5 1 0.001528312 -0.000491163 -0.004123462 6 6 -0.010419868 0.028807228 -0.007232653 7 1 -0.000951961 -0.005555334 0.006042911 8 1 -0.001807265 -0.008457301 -0.006410224 9 6 0.009579188 -0.029156211 -0.006992554 10 1 0.001015698 0.008128705 -0.006983955 11 1 0.001640629 0.005841215 0.005610106 12 6 0.012209552 -0.000730522 0.052222978 13 6 -0.015669419 0.014943594 -0.050204774 14 1 -0.002004487 0.000293493 -0.003933931 15 1 0.000678061 -0.002167723 0.005477696 16 1 0.002933884 -0.001416153 0.004295411 ------------------------------------------------------------------- Cartesian Forces: Max 0.053198612 RMS 0.017229969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043159444 RMS 0.008740240 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=-1.33307939D-02 EMin= 2.36823606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995673 RMS(Int)= 0.00213701 Iteration 2 RMS(Cart)= 0.00278570 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00013188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013188 ClnCor: largest displacement from symmetrization is 4.35D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R2 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R3 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R4 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R5 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R6 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R7 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R8 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R9 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R10 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R11 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R12 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R13 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 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 0.00421 0.00000 0.02426 0.02426 2.11866 A2 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A3 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A4 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A5 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A6 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A7 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A8 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A9 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A10 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A11 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A12 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A13 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A14 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A15 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A16 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A17 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A18 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A19 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A20 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 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 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D2 -3.14159 -0.00142 0.00000 -0.04157 -0.04177 3.09982 D3 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D4 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D5 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D6 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D7 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D8 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D9 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D10 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 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 -3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D15 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D16 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D17 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D18 -3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D19 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D20 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D21 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D22 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D23 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D24 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D25 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D26 -3.14159 -0.00142 0.00000 -0.04157 -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 0.274992 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897093 0.368841 -1.407547 2 6 0 -3.502701 -0.212713 -2.517732 3 1 0 -4.522069 1.240630 -1.424938 4 1 0 -3.603828 -0.016697 -0.449759 5 1 0 -3.815786 0.186779 -3.464058 6 6 0 -2.573670 -1.418554 -2.540415 7 1 0 -2.716722 -1.997493 -1.638599 8 1 0 -2.811393 -2.049303 -3.389519 9 6 0 -1.083643 -0.984051 -2.639132 10 1 0 -0.949347 -0.396236 -3.540116 11 1 0 -0.837102 -0.362151 -1.789800 12 6 0 -0.154923 -2.190021 -2.667070 13 6 0 0.369089 -2.717766 -1.583947 14 1 0 0.045742 -2.636180 -3.623011 15 1 0 0.990188 -3.591165 -1.632163 16 1 0 0.189496 -2.285041 -0.618288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313872 0.000000 3 H 1.072806 2.084590 0.000000 4 H 1.073314 2.079702 1.837120 0.000000 5 H 2.066155 1.073847 2.401552 3.028585 0.000000 6 C 2.495920 1.522388 3.480202 2.719793 2.230036 7 H 2.654467 2.139177 3.713538 2.474641 3.051440 8 H 3.309739 2.147320 4.196385 3.660823 2.452431 9 C 3.355982 2.541956 4.271562 3.475696 3.084792 10 H 3.717849 2.756550 4.462920 4.091532 2.926117 11 H 3.169228 2.767243 4.034973 3.093513 3.460783 12 C 4.705104 3.890972 5.690713 4.640555 4.436922 13 C 5.268640 4.705104 6.294252 4.936216 5.429952 14 H 5.429952 4.436922 6.381698 5.500053 4.785995 15 H 6.294252 5.690713 7.333086 5.939687 6.381698 16 H 4.936216 4.640555 5.939687 4.423019 5.500053 6 7 8 9 10 6 C 0.000000 7 H 1.081160 0.000000 8 H 1.084128 1.754243 0.000000 9 C 1.555223 2.166813 2.164015 0.000000 10 H 2.164015 3.050148 2.494499 1.084128 0.000000 11 H 2.166813 2.496032 3.050148 1.081160 1.754243 12 C 2.541956 2.767243 2.756550 1.522388 2.147320 13 C 3.355982 3.169228 3.717849 2.495920 3.309739 14 H 3.084792 3.460783 2.926117 2.230036 2.452431 15 H 4.271562 4.034973 4.462920 3.480202 4.196385 16 H 3.475696 3.093513 4.091532 2.719793 3.660823 11 12 13 14 15 11 H 0.000000 12 C 2.139177 0.000000 13 C 2.654467 1.313872 0.000000 14 H 3.051440 1.073847 2.066155 0.000000 15 H 3.713538 2.084590 1.072806 2.401552 0.000000 16 H 2.474641 2.079702 1.073314 3.028585 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 0.103913 2.632270 0.716701 2 6 0 -0.103913 1.942709 -0.382196 3 1 0 0.485993 3.634192 0.683830 4 1 0 -0.106119 2.208962 1.680391 5 1 0 0.106198 2.390640 -1.335275 6 6 0 -0.594312 0.501471 -0.379564 7 1 0 -1.202989 0.332207 0.497802 8 1 0 -1.205506 0.319980 -1.256397 9 6 0 0.594312 -0.501471 -0.379564 10 1 0 1.205506 -0.319980 -1.256397 11 1 0 1.202989 -0.332207 0.497802 12 6 0 0.103913 -1.942709 -0.382196 13 6 0 -0.103913 -2.632270 0.716701 14 1 0 -0.106198 -2.390640 -1.335275 15 1 0 -0.485993 -3.634192 0.683830 16 1 0 0.106119 -2.208962 1.680391 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157661 1.5470399 1.4667872 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 214.6952597582 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 = 0.3137D-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 -0.001291187 0.000437414 -0.000636795 2 6 0.005239503 -0.004504960 -0.000422559 3 1 -0.000447962 0.000025049 0.002400784 4 1 -0.001118750 0.001724194 0.002324625 5 1 0.001472842 -0.000194724 -0.002281215 6 6 -0.003577196 0.005642605 -0.002765935 7 1 0.001487782 -0.001631324 0.000706811 8 1 -0.000178115 -0.001448436 0.000579278 9 6 0.003243017 -0.005781330 -0.002888735 10 1 0.000240882 0.001474492 0.000482809 11 1 -0.001398942 0.001668203 0.000796464 12 6 -0.005265804 0.004494042 -0.000022488 13 6 0.001208508 -0.000471736 -0.000762217 14 1 -0.001731689 0.000087272 -0.002098752 15 1 0.000727524 0.000091002 0.002329697 16 1 0.001389587 -0.001611764 0.002258228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781330 RMS 0.002356899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005280505 RMS 0.001794953 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=-2.12135917D-03 EMin= 2.34239491D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769549 RMS(Int)= 0.00641557 Iteration 2 RMS(Cart)= 0.01013201 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 1.42D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R2 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R3 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R4 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R5 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R6 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R7 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R8 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R9 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R10 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R11 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R12 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R13 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 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 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A2 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A3 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A4 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A5 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A6 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A7 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A8 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A9 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A10 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A11 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A12 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A13 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A14 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A15 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A16 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A17 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A18 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A19 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A20 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 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 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D2 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D3 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D4 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D5 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D6 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D7 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D8 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D9 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D10 1.51282 -0.00051 -0.00382 -0.13650 -0.14037 1.37245 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 -3.09905 D14 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D15 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D16 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D17 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D18 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D19 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D20 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D21 1.51282 -0.00051 -0.00382 -0.13650 -0.14037 1.37245 D22 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D23 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D24 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D25 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 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 0.00466 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 0.473690 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993602 0.369228 -1.437317 2 6 0 -3.461513 -0.167912 -2.513756 3 1 0 -4.599529 1.254084 -1.483428 4 1 0 -3.854494 -0.061032 -0.461682 5 1 0 -3.633149 0.282239 -3.476380 6 6 0 -2.577113 -1.394750 -2.505877 7 1 0 -2.732987 -1.967029 -1.598451 8 1 0 -2.824241 -2.036864 -3.346214 9 6 0 -1.076090 -1.006148 -2.604117 10 1 0 -0.931455 -0.406581 -3.498069 11 1 0 -0.816137 -0.390663 -1.750405 12 6 0 -0.195227 -2.234454 -2.656089 13 6 0 0.461423 -2.719886 -1.624815 14 1 0 -0.136799 -2.731601 -3.609070 15 1 0 1.060263 -3.607685 -1.698637 16 1 0 0.436886 -2.242066 -0.661787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315431 0.000000 3 H 1.073426 2.092542 0.000000 4 H 1.075331 2.092096 1.824436 0.000000 5 H 2.072504 1.076449 2.418725 3.042241 0.000000 6 C 2.501975 1.512401 3.485956 2.754857 2.206668 7 H 2.659551 2.146009 3.724618 2.486534 3.065310 8 H 3.286422 2.142914 4.177554 3.644977 2.459577 9 C 3.430008 2.530029 4.333499 3.633566 2.993215 10 H 3.771647 2.725258 4.502373 4.228854 2.788207 11 H 3.282033 2.762306 4.134069 3.316788 3.371550 12 C 4.763634 3.867748 5.739591 4.788467 4.338886 13 C 5.424484 4.763634 6.436277 5.200916 5.404311 14 H 5.404311 4.338886 6.349803 5.555110 4.617933 15 H 6.436277 5.739591 7.464339 6.185761 6.349803 16 H 5.200916 4.788467 6.185761 4.817977 5.555110 6 7 8 9 10 6 C 0.000000 7 H 1.084076 0.000000 8 H 1.086071 1.751537 0.000000 9 C 1.553620 2.163323 2.160814 0.000000 10 H 2.160814 3.047797 2.502703 1.086071 0.000000 11 H 2.163323 2.486430 3.047797 1.084076 1.751537 12 C 2.530029 2.762306 2.725258 1.512401 2.142914 13 C 3.430008 3.282033 3.771647 2.501975 3.286422 14 H 2.993215 3.371550 2.788207 2.206668 2.459577 15 H 4.333499 4.134069 4.502373 3.485956 4.177554 16 H 3.633566 3.316788 4.228854 2.754857 3.644977 11 12 13 14 15 11 H 0.000000 12 C 2.146009 0.000000 13 C 2.659551 1.315431 0.000000 14 H 3.065310 1.076449 2.072504 0.000000 15 H 3.724618 2.092542 1.073426 2.418725 0.000000 16 H 2.486534 2.092096 1.075331 3.042241 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 0.047644 2.711824 0.679799 2 6 0 -0.047644 1.933287 -0.376213 3 1 0 0.450817 3.704842 0.619710 4 1 0 -0.284990 2.392072 1.651112 5 1 0 0.282854 2.291576 -1.335974 6 6 0 -0.579170 0.517682 -0.346227 7 1 0 -1.189387 0.361859 0.536143 8 1 0 -1.205148 0.336897 -1.215144 9 6 0 0.579170 -0.517682 -0.346227 10 1 0 1.205148 -0.336897 -1.215144 11 1 0 1.189387 -0.361859 0.536143 12 6 0 0.047644 -1.933287 -0.376213 13 6 0 -0.047644 -2.711824 0.679799 14 1 0 -0.282854 -2.291576 -1.335974 15 1 0 -0.450817 -3.704842 0.619710 16 1 0 0.284990 -2.392072 1.651112 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352165 1.4970619 1.4285806 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 214.1378497900 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) = -231.691741025 A.U. after 12 cycles Convg = 0.3790D-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 -0.001370149 -0.000129727 0.001095441 2 6 0.000412856 -0.001988413 -0.000944966 3 1 0.000205049 0.000118756 -0.000110700 4 1 0.000200584 0.000209214 -0.000299222 5 1 0.001007463 0.000737336 0.000110042 6 6 -0.000685325 -0.000024615 -0.000134610 7 1 0.000520356 0.000604420 -0.000134598 8 1 -0.000703233 0.000074988 0.000452750 9 6 0.000664641 0.000016029 -0.000215387 10 1 0.000751852 -0.000054805 0.000369942 11 1 -0.000530834 -0.000608770 -0.000042712 12 6 -0.000526961 0.001941046 -0.000985825 13 6 0.001489192 0.000179144 0.000918882 14 1 -0.000985372 -0.000728166 0.000263767 15 1 -0.000216310 -0.000123430 -0.000079857 16 1 -0.000233807 -0.000223006 -0.000262947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988413 RMS 0.000700350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119803 RMS 0.000402983 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=-9.50189546D-04 EMin= 1.63812561D-03 Quartic linear search produced a step of 0.63491. Iteration 1 RMS(Cart)= 0.14930238 RMS(Int)= 0.01547008 Iteration 2 RMS(Cart)= 0.02293583 RMS(Int)= 0.00028273 Iteration 3 RMS(Cart)= 0.00038415 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 ClnCor: largest displacement from symmetrization is 5.60D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R2 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R3 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R4 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R5 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R6 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R7 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R8 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R9 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R10 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R11 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R12 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R13 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 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 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A2 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12988 A3 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A4 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A5 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A6 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A7 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A8 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A9 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A10 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A11 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A12 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A13 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A14 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A15 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A16 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A17 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A18 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A19 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A20 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 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 2.12988 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D2 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D3 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D4 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D5 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15751 D6 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D7 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D8 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D9 -0.72821 -0.00074 -0.08623 -0.14787 -0.23409 -0.96231 D10 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 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 -3.09905 0.00029 0.02465 0.00368 0.02832 -3.07073 D14 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D15 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D16 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D17 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D18 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D19 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D20 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D21 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D22 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D23 -0.72821 -0.00074 -0.08623 -0.14787 -0.23409 -0.96231 D24 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15751 D25 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D26 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D27 -0.03576 0.00006 0.00505 -0.00838 -0.00332 -0.03908 D28 -0.00268 -0.00004 0.00264 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 0.604926 0.001800 NO RMS Displacement 0.164831 0.001200 NO Predicted change in Energy=-9.515010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.119634 0.346956 -1.484449 2 6 0 -3.417310 -0.113108 -2.498479 3 1 0 -4.667941 1.268238 -1.541477 4 1 0 -4.174607 -0.174284 -0.545613 5 1 0 -3.379822 0.444531 -3.419471 6 6 0 -2.582047 -1.366337 -2.467224 7 1 0 -2.759084 -1.923464 -1.554362 8 1 0 -2.852677 -2.008685 -3.300494 9 6 0 -1.066558 -1.032653 -2.564972 10 1 0 -0.897753 -0.432575 -3.454692 11 1 0 -0.784906 -0.432098 -1.707619 12 6 0 -0.237166 -2.288319 -2.633055 13 6 0 0.580966 -2.700309 -1.687487 14 1 0 -0.381196 -2.890185 -3.514874 15 1 0 1.121407 -3.624856 -1.763574 16 1 0 0.744566 -2.133975 -0.788249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316501 0.000000 3 H 1.073617 2.094767 0.000000 4 H 1.075233 2.095454 1.820987 0.000000 5 H 2.073922 1.077308 2.421695 3.045271 0.000000 6 C 2.503077 1.506394 3.485533 2.765832 2.196010 7 H 2.647790 2.145229 3.718987 2.465950 3.077555 8 H 3.232993 2.134303 4.138544 3.563972 2.512032 9 C 3.520245 2.525078 4.394497 3.804547 2.874618 10 H 3.856169 2.713774 4.557134 4.389445 2.632721 11 H 3.431784 2.767086 4.242253 3.592604 3.229939 12 C 4.830893 3.855252 5.785534 4.932545 4.238302 13 C 5.605594 4.830893 6.581923 5.504558 5.345805 14 H 5.345805 4.238302 6.289909 5.530153 4.485665 15 H 6.581923 5.785534 7.583419 6.437207 6.289909 16 H 5.504558 4.932545 6.437207 5.300710 5.530153 6 7 8 9 10 6 C 0.000000 7 H 1.083997 0.000000 8 H 1.086366 1.750714 0.000000 9 C 1.554865 2.163220 2.164220 0.000000 10 H 2.164220 3.049353 2.515875 1.086366 0.000000 11 H 2.163220 2.478919 3.049353 1.083997 1.750714 12 C 2.525078 2.767086 2.713774 1.506394 2.134303 13 C 3.520245 3.431784 3.856169 2.503077 3.232993 14 H 2.874618 3.229939 2.632721 2.196010 2.512032 15 H 4.394497 4.242253 4.557134 3.485533 4.138544 16 H 3.804547 3.592604 4.389445 2.765832 3.563972 11 12 13 14 15 11 H 0.000000 12 C 2.145229 0.000000 13 C 2.647790 1.316501 0.000000 14 H 3.077555 1.077308 2.073922 0.000000 15 H 3.718987 2.094767 1.073617 2.421695 0.000000 16 H 2.465950 2.095454 1.075233 3.045271 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 -0.028284 2.802654 0.624098 2 6 0 0.028284 1.927419 -0.357705 3 1 0 0.440982 3.765979 0.557404 4 1 0 -0.542666 2.594204 1.545014 5 1 0 0.562439 2.171166 -1.260954 6 6 0 -0.558440 0.540876 -0.307935 7 1 0 -1.168496 0.413371 0.578983 8 1 0 -1.198541 0.381977 -1.171192 9 6 0 0.558440 -0.540876 -0.307935 10 1 0 1.198541 -0.381977 -1.171192 11 1 0 1.168496 -0.413371 0.578983 12 6 0 -0.028284 -1.927419 -0.357705 13 6 0 0.028284 -2.802654 0.624098 14 1 0 -0.562439 -2.171166 -1.260954 15 1 0 -0.440982 -3.765979 0.557404 16 1 0 0.542666 -2.594204 1.545014 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994463 1.4366221 1.3887623 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 213.5415082294 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) = -231.692481293 A.U. after 12 cycles Convg = 0.5122D-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 -0.000248624 0.000229759 0.000727241 2 6 0.000754755 0.002216105 0.001479154 3 1 -0.000308273 -0.000358187 -0.000973441 4 1 0.000462692 -0.000427166 -0.000656709 5 1 -0.000634082 -0.000220792 0.000106890 6 6 0.000803791 -0.001762655 -0.000367150 7 1 -0.000304351 0.000677020 -0.000017813 8 1 0.000032901 -0.000140695 -0.000336431 9 6 -0.000846508 0.001744922 -0.000355671 10 1 -0.000072681 0.000124182 -0.000336690 11 1 0.000302092 -0.000677958 -0.000020411 12 6 -0.000568987 -0.002138990 0.001664226 13 6 0.000333164 -0.000194665 0.000703271 14 1 0.000641616 0.000223919 0.000020589 15 1 0.000190506 0.000309300 -0.001019293 16 1 -0.000538010 0.000395900 -0.000617761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216105 RMS 0.000799644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001168910 RMS 0.000477048 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=-9.52D-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=-5.46064934D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981777 RMS(Int)= 0.00116242 Iteration 2 RMS(Cart)= 0.00222032 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 ClnCor: largest displacement from symmetrization is 3.19D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R2 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R3 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R4 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R5 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R6 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R7 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R8 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R9 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R10 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R11 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R12 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R13 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 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 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A2 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A3 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A4 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A5 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A6 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A7 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A8 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A9 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A10 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A11 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A12 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A13 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A14 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A15 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A16 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A17 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A18 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A19 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A20 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 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 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D2 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D3 -3.13076 -0.00042 -0.00130 -0.02330 -0.02457 3.12785 D4 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D5 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 D6 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D7 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D8 -3.03207 0.00036 0.01170 -0.04414 -0.03242 -3.06448 D9 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D10 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D11 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 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 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D15 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D16 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D17 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D18 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D19 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D20 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D21 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D22 2.22726 -0.00042 0.01035 -0.08972 -0.07938 2.14789 D23 -0.96231 0.00028 0.01176 -0.04457 -0.03280 -0.99510 D24 0.15751 -0.00034 0.01030 -0.08929 -0.07900 0.07851 D25 -3.03207 0.00036 0.01170 -0.04414 -0.03242 -3.06448 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 0.154142 0.001800 NO RMS Displacement 0.049834 0.001200 NO Predicted change in Energy=-1.581454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.151535 0.345795 -1.492535 2 6 0 -3.394893 -0.078309 -2.481497 3 1 0 -4.708971 1.261004 -1.556330 4 1 0 -4.256176 -0.211553 -0.579742 5 1 0 -3.325206 0.502083 -3.386085 6 6 0 -2.584817 -1.349946 -2.461882 7 1 0 -2.775057 -1.904527 -1.550725 8 1 0 -2.870806 -1.981826 -3.298687 9 6 0 -1.063131 -1.048771 -2.559200 10 1 0 -0.879460 -0.459365 -3.453721 11 1 0 -0.768561 -0.450880 -1.704967 12 6 0 -0.257327 -2.322182 -2.611872 13 6 0 0.611690 -2.699636 -1.699319 14 1 0 -0.431336 -2.945879 -3.472519 15 1 0 1.160381 -3.618475 -1.783490 16 1 0 0.821442 -2.098655 -0.833523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315453 0.000000 3 H 1.073505 2.092007 0.000000 4 H 1.074605 2.091945 1.824054 0.000000 5 H 2.071902 1.077028 2.416354 3.041634 0.000000 6 C 2.503953 1.507870 3.485558 2.762577 2.198258 7 H 2.638565 2.141403 3.709534 2.450037 3.076196 8 H 3.212518 2.136784 4.114682 3.527857 2.526643 9 C 3.552580 2.526845 4.430909 3.848989 2.864589 10 H 3.898847 2.723569 4.607050 4.441101 2.628808 11 H 3.482002 2.763952 4.298776 3.672447 3.204799 12 C 4.851378 3.859570 5.811241 4.957327 4.241198 13 C 5.657361 4.851378 6.634497 5.580334 5.347461 14 H 5.347461 4.241198 6.298239 5.520335 4.502266 15 H 6.634497 5.811241 7.636113 6.511161 6.298239 16 H 5.580334 4.957327 6.511161 5.422892 5.520335 6 7 8 9 10 6 C 0.000000 7 H 1.083493 0.000000 8 H 1.086878 1.752288 0.000000 9 C 1.554254 2.163337 2.164514 0.000000 10 H 2.164514 3.050111 2.511451 1.086878 0.000000 11 H 2.163337 2.482520 3.050111 1.083493 1.752288 12 C 2.526845 2.763952 2.723569 1.507870 2.136784 13 C 3.552580 3.482002 3.898847 2.503953 3.212518 14 H 2.864589 3.204799 2.628808 2.198258 2.526643 15 H 4.430909 4.298776 4.607050 3.485558 4.114682 16 H 3.848989 3.672447 4.441101 2.762577 3.527857 11 12 13 14 15 11 H 0.000000 12 C 2.141403 0.000000 13 C 2.638565 1.315453 0.000000 14 H 3.076196 1.077028 2.071902 0.000000 15 H 3.709534 2.092007 1.073505 2.416354 0.000000 16 H 2.450037 2.091945 1.074605 3.041634 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 0.489397 2.786023 0.610921 2 6 0 0.432238 1.880756 -0.341782 3 1 0 1.123604 3.648982 0.536786 4 1 0 -0.106268 2.709363 1.502033 5 1 0 1.035426 1.998873 -1.226204 6 6 0 -0.432238 0.645830 -0.305564 7 1 0 -1.058023 0.649087 0.578936 8 1 0 -1.086895 0.628892 -1.172998 9 6 0 0.432238 -0.645830 -0.305564 10 1 0 1.086895 -0.628892 -1.172998 11 1 0 1.058023 -0.649087 0.578936 12 6 0 -0.432238 -1.880756 -0.341782 13 6 0 -0.489397 -2.786023 0.610921 14 1 0 -1.035426 -1.998873 -1.226204 15 1 0 -1.123604 -3.648982 0.536786 16 1 0 0.106268 -2.709363 1.502033 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403198 1.4171878 1.3751005 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 213.2787510185 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) = -231.692562086 A.U. after 12 cycles Convg = 0.6675D-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 -0.001052361 0.000006341 0.000671988 2 6 -0.001287421 -0.000747855 -0.001396122 3 1 0.000411109 0.000154722 0.000003736 4 1 0.000386242 0.000134950 0.000153199 5 1 0.000483020 0.000306361 0.000176566 6 6 0.001666144 0.000625415 0.000401700 7 1 -0.000172622 -0.000009742 0.000077313 8 1 -0.000120431 0.000331972 -0.000126598 9 6 -0.001605461 -0.000600224 0.000625113 10 1 0.000105650 -0.000338108 -0.000123520 11 1 0.000180494 0.000013010 0.000055886 12 6 0.001111963 0.000675019 -0.001572827 13 6 0.001124160 0.000023464 0.000542940 14 1 -0.000457991 -0.000295971 0.000246955 15 1 -0.000407362 -0.000153167 0.000059660 16 1 -0.000365132 -0.000126187 0.000204010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666144 RMS 0.000644602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000935568 RMS 0.000328104 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 6.8021D-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 0.22661 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=-2.05702465D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66870 0.30657 0.02473 Iteration 1 RMS(Cart)= 0.01775176 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 4.95D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R2 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R3 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R4 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R5 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R6 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R7 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R8 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R9 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R10 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R11 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R12 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R13 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 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 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A2 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A3 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A4 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A5 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A6 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A7 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A8 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A9 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A10 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A11 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A12 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A13 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A14 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A15 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A16 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A17 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A18 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A19 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A20 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 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 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D2 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D3 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D4 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D5 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D6 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D7 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00705 D8 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D9 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D10 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D11 -0.97710 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 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D15 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D16 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D17 1.13587 -0.00014 0.00425 -0.00771 -0.00346 1.13241 D18 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D19 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D20 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00705 D21 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D22 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D23 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D24 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D25 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 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 0.064961 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-4.048236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141879 0.344778 -1.485993 2 6 0 -3.403979 -0.086809 -2.486851 3 1 0 -4.697410 1.261313 -1.545366 4 1 0 -4.221800 -0.201850 -0.564237 5 1 0 -3.346629 0.489936 -3.394620 6 6 0 -2.584012 -1.353447 -2.467944 7 1 0 -2.772554 -1.910223 -1.557690 8 1 0 -2.866584 -1.984871 -3.306125 9 6 0 -1.064655 -1.045568 -2.565288 10 1 0 -0.884537 -0.456675 -3.460750 11 1 0 -0.771883 -0.445524 -1.711858 12 6 0 -0.248959 -2.313979 -2.618667 13 6 0 0.602868 -2.698273 -1.691743 14 1 0 -0.411102 -2.934226 -3.484100 15 1 0 1.150193 -3.618214 -1.771239 16 1 0 0.789158 -2.107489 -0.813624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316237 0.000000 3 H 1.073395 2.092078 0.000000 4 H 1.074627 2.092488 1.824737 0.000000 5 H 2.072764 1.077019 2.416479 3.042295 0.000000 6 C 2.505024 1.508998 3.486341 2.762721 2.199631 7 H 2.639170 2.141699 3.709968 2.450673 3.076466 8 H 3.219708 2.136034 4.121881 3.540299 2.522488 9 C 3.545031 2.529389 4.422539 3.831922 2.872799 10 H 3.892591 2.726329 4.599802 4.426291 2.638626 11 H 3.468785 2.767169 4.283781 3.643946 3.214980 12 C 4.848377 3.864171 5.807186 4.946234 4.249660 13 C 5.640489 4.848377 6.617605 5.548046 5.353783 14 H 5.353783 4.249660 6.303466 5.523848 4.511122 15 H 6.617605 5.807186 7.619400 6.479715 6.303466 16 H 5.548046 4.946234 6.479715 5.366875 5.523848 6 7 8 9 10 6 C 0.000000 7 H 1.083564 0.000000 8 H 1.086780 1.752552 0.000000 9 C 1.553290 2.163285 2.162887 0.000000 10 H 2.162887 3.049435 2.507550 1.086780 0.000000 11 H 2.163285 2.484310 3.049435 1.083564 1.752552 12 C 2.529389 2.767169 2.726329 1.508998 2.136034 13 C 3.545031 3.468785 3.892591 2.505024 3.219708 14 H 2.872799 3.214980 2.638626 2.199631 2.522488 15 H 4.422539 4.283781 4.599802 3.486341 4.121881 16 H 3.831922 3.643946 4.426291 2.762721 3.540299 11 12 13 14 15 11 H 0.000000 12 C 2.141699 0.000000 13 C 2.639170 1.316237 0.000000 14 H 3.076466 1.077019 2.072764 0.000000 15 H 3.709968 2.092078 1.073395 2.416479 0.000000 16 H 2.450673 2.092488 1.074627 3.042295 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 2.819784 0.619102 2 6 0 0.050958 1.931413 -0.346760 3 1 0 0.407517 3.787842 0.549526 4 1 0 -0.598690 2.615800 1.520881 5 1 0 0.610525 2.171362 -1.235174 6 6 0 -0.550433 0.547906 -0.310542 7 1 0 -1.166021 0.428186 0.573103 8 1 0 -1.187294 0.402845 -1.179137 9 6 0 0.550433 -0.547906 -0.310542 10 1 0 1.187294 -0.402845 -1.179137 11 1 0 1.166021 -0.428186 0.573103 12 6 0 -0.050958 -1.931413 -0.346760 13 6 0 0.050958 -2.819784 0.619102 14 1 0 -0.610525 -2.171362 -1.235174 15 1 0 -0.407517 -3.787842 0.549526 16 1 0 0.598690 -2.615800 1.520881 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826504 1.4225599 1.3775740 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 213.2732063793 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) = -231.692600902 A.U. after 12 cycles Convg = 0.6919D-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 0.000248000 -0.000019759 0.000036627 2 6 -0.000139093 -0.000078968 -0.000034952 3 1 0.000019861 -0.000005479 -0.000039200 4 1 -0.000081155 -0.000067552 -0.000071854 5 1 -0.000005493 -0.000015903 -0.000026620 6 6 0.000458062 0.000120049 0.000129429 7 1 -0.000071064 -0.000021073 0.000013021 8 1 -0.000127024 0.000031108 -0.000022891 9 6 -0.000439294 -0.000112258 0.000188160 10 1 0.000123535 -0.000032556 -0.000036136 11 1 0.000072042 0.000021478 0.000003520 12 6 0.000133783 0.000076763 -0.000054899 13 6 -0.000242020 0.000022242 0.000064556 14 1 0.000002275 0.000014567 -0.000027827 15 1 -0.000024353 0.000003614 -0.000036810 16 1 0.000071937 0.000063726 -0.000084122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458062 RMS 0.000124763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285113 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 2.3441D-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=-9.89213319D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07311 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00267972 RMS(Int)= 0.00000418 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 3.29D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R2 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R3 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R4 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R5 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R6 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R7 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R8 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R9 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R10 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R11 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R12 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R13 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 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 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A2 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A3 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A4 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A5 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A6 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A7 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A8 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A9 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A10 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A11 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A12 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A13 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A14 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A15 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A16 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A17 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A18 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A19 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A20 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 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 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D2 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D3 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D4 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D5 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D6 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D7 -2.00705 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D8 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D9 -0.98423 -0.00005 -0.00159 -0.00114 -0.00273 -0.98697 D10 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 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 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D15 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D16 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D17 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D18 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D19 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D20 -2.00705 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D21 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D22 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D23 -0.98423 -0.00005 -0.00159 -0.00114 -0.00273 -0.98697 D24 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D25 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 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 0.009038 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-1.718976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142777 0.344948 -1.487396 2 6 0 -3.403443 -0.086835 -2.486984 3 1 0 -4.697837 1.261659 -1.548002 4 1 0 -4.226582 -0.203101 -0.566864 5 1 0 -3.343642 0.490043 -3.394534 6 6 0 -2.583629 -1.353263 -2.465878 7 1 0 -2.773298 -1.909172 -1.555278 8 1 0 -2.866716 -1.984976 -3.303719 9 6 0 -1.064791 -1.045650 -2.563185 10 1 0 -0.884123 -0.456453 -3.458385 11 1 0 -0.770857 -0.446458 -1.709503 12 6 0 -0.249507 -2.313959 -2.618737 13 6 0 0.603595 -2.698514 -1.693232 14 1 0 -0.414058 -2.934320 -3.483658 15 1 0 1.150307 -3.618690 -1.773886 16 1 0 0.793595 -2.106381 -0.816853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316141 0.000000 3 H 1.073370 2.091788 0.000000 4 H 1.074597 2.092352 1.824893 0.000000 5 H 2.072884 1.077039 2.416386 3.042327 0.000000 6 C 2.504454 1.508768 3.485712 2.761960 2.199500 7 H 2.638397 2.141511 3.709187 2.449423 3.076425 8 H 3.218060 2.134964 4.120216 3.537610 2.522187 9 C 3.544726 2.528720 4.421910 3.833028 2.871002 10 H 3.891769 2.725291 4.598466 4.426863 2.636127 11 H 3.470663 2.768451 4.285432 3.647861 3.214901 12 C 4.848429 3.863256 5.806819 4.948033 4.247111 13 C 5.642081 4.848429 6.618855 5.552153 5.351823 14 H 5.351823 4.247111 6.301093 5.522914 4.507402 15 H 6.618855 5.806819 7.620343 6.483371 6.301093 16 H 5.552153 4.948033 6.483371 5.374676 5.522914 6 7 8 9 10 6 C 0.000000 7 H 1.083606 0.000000 8 H 1.086820 1.752574 0.000000 9 C 1.552727 2.163456 2.162789 0.000000 10 H 2.162789 3.049785 2.508182 1.086820 0.000000 11 H 2.163456 2.484570 3.049785 1.083606 1.752574 12 C 2.528720 2.768451 2.725291 1.508768 2.134964 13 C 3.544726 3.470663 3.891769 2.504454 3.218060 14 H 2.871002 3.214901 2.636127 2.199500 2.522187 15 H 4.421910 4.285432 4.598466 3.485712 4.120216 16 H 3.833028 3.647861 4.426863 2.761960 3.537610 11 12 13 14 15 11 H 0.000000 12 C 2.141511 0.000000 13 C 2.638397 1.316141 0.000000 14 H 3.076425 1.077039 2.072884 0.000000 15 H 3.709187 2.091788 1.073370 2.416386 0.000000 16 H 2.449423 2.092352 1.074597 3.042327 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 -0.051239 2.820575 0.617537 2 6 0 0.051239 1.930948 -0.346979 3 1 0 0.407707 3.788295 0.546762 4 1 0 -0.602235 2.618988 1.517829 5 1 0 0.612259 2.168941 -1.235026 6 6 0 -0.550178 0.547763 -0.308571 7 1 0 -1.165686 0.429473 0.575374 8 1 0 -1.187582 0.402981 -1.176863 9 6 0 0.550178 -0.547763 -0.308571 10 1 0 1.187582 -0.402981 -1.176863 11 1 0 1.165686 -0.429473 0.575374 12 6 0 -0.051239 -1.930948 -0.346979 13 6 0 0.051239 -2.820575 0.617537 14 1 0 -0.612259 -2.168941 -1.235026 15 1 0 -0.407707 -3.788295 0.546762 16 1 0 0.602235 -2.618988 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120043 1.4222008 1.3776493 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 213.2974717303 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 -0.000062323 -0.000046703 -0.000076932 2 6 0.000026811 0.000069445 0.000104836 3 1 0.000001060 0.000015549 0.000017566 4 1 0.000033057 0.000025829 0.000007662 5 1 -0.000001773 -0.000012048 0.000001779 6 6 0.000123829 0.000037551 -0.000044415 7 1 -0.000002526 -0.000009227 -0.000008597 8 1 -0.000000787 -0.000056012 -0.000009432 9 6 -0.000128087 -0.000039318 -0.000027641 10 1 -0.000000491 0.000055482 -0.000012184 11 1 0.000001470 0.000008789 -0.000009275 12 6 -0.000014083 -0.000064162 0.000110530 13 6 0.000052699 0.000042708 -0.000085924 14 1 0.000001936 0.000012115 0.000000967 15 1 0.000001060 -0.000014669 0.000018307 16 1 -0.000031851 -0.000025329 0.000012753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128087 RMS 0.000047058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120086 RMS 0.000024458 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 3.4986D-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=-1.00513520D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82811 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042477 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 4.23D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R2 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R3 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R4 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R5 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R6 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R7 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R8 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R9 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R10 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R11 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R12 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R13 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 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 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A2 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A3 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A4 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A5 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A6 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A7 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A8 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A9 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A10 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A11 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A12 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A13 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A14 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A15 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A16 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A17 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A18 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A19 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A20 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 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 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D2 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D3 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D4 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D5 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D6 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D7 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D8 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D9 -0.98697 0.00000 -0.00034 -0.00010 -0.00044 -0.98740 D10 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 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 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D15 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D16 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D17 1.13308 0.00003 -0.00022 0.00016 -0.00006 1.13302 D18 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D19 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D20 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D21 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D22 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D23 -0.98697 0.00000 -0.00034 -0.00010 -0.00044 -0.98740 D24 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D25 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 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 0.001087 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8563 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.809 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3343 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7489 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5438 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.32 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.6073 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.367 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7007 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9966 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7614 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7614 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9966 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.367 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7007 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6073 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.32 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7489 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5438 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8563 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.809 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.2396 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.1325 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9876 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -1.0947 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 6.0863 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 124.5169 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -115.0858 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -174.9795 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -56.5489 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 63.8484 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -55.9732 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 61.1909 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -176.8672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.915 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.7509 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1909 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9209 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.915 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9732 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -115.0858 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 63.8484 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 124.5169 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -56.5489 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.0863 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.9795 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1325 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0947 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2396 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142777 0.344948 -1.487396 2 6 0 -3.403443 -0.086835 -2.486984 3 1 0 -4.697837 1.261659 -1.548002 4 1 0 -4.226582 -0.203101 -0.566864 5 1 0 -3.343642 0.490043 -3.394534 6 6 0 -2.583629 -1.353263 -2.465878 7 1 0 -2.773298 -1.909172 -1.555278 8 1 0 -2.866716 -1.984976 -3.303719 9 6 0 -1.064791 -1.045650 -2.563185 10 1 0 -0.884123 -0.456453 -3.458385 11 1 0 -0.770857 -0.446458 -1.709503 12 6 0 -0.249507 -2.313959 -2.618737 13 6 0 0.603595 -2.698514 -1.693232 14 1 0 -0.414058 -2.934320 -3.483658 15 1 0 1.150307 -3.618690 -1.773886 16 1 0 0.793595 -2.106381 -0.816853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316141 0.000000 3 H 1.073370 2.091788 0.000000 4 H 1.074597 2.092352 1.824893 0.000000 5 H 2.072884 1.077039 2.416386 3.042327 0.000000 6 C 2.504454 1.508768 3.485712 2.761960 2.199500 7 H 2.638397 2.141511 3.709187 2.449423 3.076425 8 H 3.218060 2.134964 4.120216 3.537610 2.522187 9 C 3.544726 2.528720 4.421910 3.833028 2.871002 10 H 3.891769 2.725291 4.598466 4.426863 2.636127 11 H 3.470663 2.768451 4.285432 3.647861 3.214901 12 C 4.848429 3.863256 5.806819 4.948033 4.247111 13 C 5.642081 4.848429 6.618855 5.552153 5.351823 14 H 5.351823 4.247111 6.301093 5.522914 4.507402 15 H 6.618855 5.806819 7.620343 6.483371 6.301093 16 H 5.552153 4.948033 6.483371 5.374676 5.522914 6 7 8 9 10 6 C 0.000000 7 H 1.083606 0.000000 8 H 1.086820 1.752574 0.000000 9 C 1.552727 2.163456 2.162789 0.000000 10 H 2.162789 3.049785 2.508182 1.086820 0.000000 11 H 2.163456 2.484570 3.049785 1.083606 1.752574 12 C 2.528720 2.768451 2.725291 1.508768 2.134964 13 C 3.544726 3.470663 3.891769 2.504454 3.218060 14 H 2.871002 3.214901 2.636127 2.199500 2.522187 15 H 4.421910 4.285432 4.598466 3.485712 4.120216 16 H 3.833028 3.647861 4.426863 2.761960 3.537610 11 12 13 14 15 11 H 0.000000 12 C 2.141511 0.000000 13 C 2.638397 1.316141 0.000000 14 H 3.076425 1.077039 2.072884 0.000000 15 H 3.709187 2.091788 1.073370 2.416386 0.000000 16 H 2.449423 2.092352 1.074597 3.042327 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 -0.051239 2.820575 0.617537 2 6 0 0.051239 1.930948 -0.346979 3 1 0 0.407707 3.788295 0.546762 4 1 0 -0.602235 2.618988 1.517829 5 1 0 0.612259 2.168941 -1.235026 6 6 0 -0.550178 0.547763 -0.308571 7 1 0 -1.165686 0.429473 0.575374 8 1 0 -1.187582 0.402981 -1.176863 9 6 0 0.550178 -0.547763 -0.308571 10 1 0 1.187582 -0.402981 -1.176863 11 1 0 1.165686 -0.429473 0.575374 12 6 0 -0.051239 -1.930948 -0.346979 13 6 0 0.051239 -2.820575 0.617537 14 1 0 -0.612259 -2.168941 -1.235026 15 1 0 -0.407707 -3.788295 0.546762 16 1 0 0.602235 -2.618988 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120043 1.4222008 1.3776493 ********************************************************************** 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 5.194416 0.545254 0.396083 0.399771 -0.040744 -0.079812 2 C 0.545254 5.269596 -0.051333 -0.054727 0.397897 0.272528 3 H 0.396083 -0.051333 0.466471 -0.021610 -0.002132 0.002632 4 H 0.399771 -0.054727 -0.021610 0.468190 0.002313 -0.001869 5 H -0.040744 0.397897 -0.002132 0.002313 0.460041 -0.040283 6 C -0.079812 0.272528 0.002632 -0.001869 -0.040283 5.464790 7 H 0.001733 -0.047366 0.000057 0.002199 0.002133 0.389217 8 H 0.000972 -0.048143 -0.000062 0.000058 -0.000489 0.385486 9 C 0.000816 -0.081837 -0.000068 0.000054 -0.000070 0.233800 10 H 0.000193 0.000341 0.000000 0.000004 0.001576 -0.050081 11 H 0.000845 0.000416 -0.000009 0.000054 0.000190 -0.042642 12 C -0.000035 0.004569 0.000001 -0.000002 -0.000063 -0.081837 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000816 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000070 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000054 7 8 9 10 11 12 1 C 0.001733 0.000972 0.000816 0.000193 0.000845 -0.000035 2 C -0.047366 -0.048143 -0.081837 0.000341 0.000416 0.004569 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 H 0.002199 0.000058 0.000054 0.000004 0.000054 -0.000002 5 H 0.002133 -0.000489 -0.000070 0.001576 0.000190 -0.000063 6 C 0.389217 0.385486 0.233800 -0.050081 -0.042642 -0.081837 7 H 0.487981 -0.022494 -0.042642 0.003072 -0.001118 0.000416 8 H -0.022494 0.512178 -0.050081 -0.000959 0.003072 0.000341 9 C -0.042642 -0.050081 5.464790 0.385486 0.389217 0.272528 10 H 0.003072 -0.000959 0.385486 0.512178 -0.022494 -0.048143 11 H -0.001118 0.003072 0.389217 -0.022494 0.487981 -0.047366 12 C 0.000416 0.000341 0.272528 -0.048143 -0.047366 5.269596 13 C 0.000845 0.000193 -0.079812 0.000972 0.001733 0.545254 14 H 0.000190 0.001576 -0.040283 -0.000489 0.002133 0.397897 15 H -0.000009 0.000000 0.002632 -0.000062 0.000057 -0.051333 16 H 0.000054 0.000004 -0.001869 0.000058 0.002199 -0.054727 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000816 -0.000070 -0.000068 0.000054 7 H 0.000845 0.000190 -0.000009 0.000054 8 H 0.000193 0.001576 0.000000 0.000004 9 C -0.079812 -0.040283 0.002632 -0.001869 10 H 0.000972 -0.000489 -0.000062 0.000058 11 H 0.001733 0.002133 0.000057 0.002199 12 C 0.545254 0.397897 -0.051333 -0.054727 13 C 5.194416 -0.040744 0.396083 0.399771 14 H -0.040744 0.460041 -0.002132 0.002313 15 H 0.396083 -0.002132 0.466471 -0.021610 16 H 0.399771 0.002313 -0.021610 0.468190 Mulliken atomic charges: 1 1 C -0.419491 2 C -0.207093 3 H 0.209971 4 H 0.205564 5 H 0.219629 6 C -0.452661 7 H 0.225730 8 H 0.218351 9 C -0.452661 10 H 0.218351 11 H 0.225730 12 C -0.207093 13 C -0.419491 14 H 0.219629 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 -0.003956 2 C 0.012536 6 C -0.008580 9 C -0.008580 12 C 0.012536 13 C -0.003956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8789 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= -982.7549 ZZZZ= -120.6591 XXXY= 10.8177 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= 2.132974717303D+02 E-N=-9.647756546631D+02 KE= 2.312827645414D+02 Symmetry A KE= 1.169393145673D+02 Symmetry B KE= 1.143434499742D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|XX108|04-Nov-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-4.1427768987,0.3 449482075,-1.4873955635|C,-3.4034431459,-0.086834871,-2.4869838882|H,- 4.6978371713,1.2616588137,-1.5480017076|H,-4.2265824969,-0.2031012486, -0.5668642315|H,-3.3436416096,0.4900434093,-3.394534448|C,-2.583628648 5,-1.3532626679,-2.465878167|H,-2.7732983004,-1.9091718981,-1.55527832 31|H,-2.8667160038,-1.9849757887,-3.3037188066|C,-1.0647914865,-1.0456 500716,-2.5631848073|H,-0.8841231588,-0.4564531719,-3.4583846866|H,-0. 7708565081,-0.4464581841,-1.7095027616|C,-0.2495073327,-2.3139585063,- 2.6187373906|C,0.603595404,-2.6985137659,-1.693231682|H,-0.4140581426, -2.9343203402,-3.4836576288|H,1.1503074593,-3.618689887,-1.7738863869| H,0.7935945575,-2.1063812056,-0.816853413||Version=IA32W-G09RevB.01|St ate=1-A|HF=-231.6926022|RMSD=3.366e-009|RMSF=4.706e-005|Dipole=-0.0047 04,-0.0019527,-0.0795963|Quadrupole=-1.71049,0.3265546,1.3839353,-1.08 91484,0.2104603,0.0906665|PG=C02 [X(C6H10)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 17:01:54 2011.