Entering Link 1 = C:\G09W\l1.exe PID= 1220. 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 13-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\antinew.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; ------------ Anti opt new ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1948 0.86729 1.17512 H -2.62705 1.7986 1.47633 H -2.58539 0.07917 1.7844 C -0.66516 0.93397 1.34048 H -0.27457 1.72209 0.7312 H -0.23292 0.00266 1.03927 C -2.54019 0.59451 -0.30065 H -1.8894 0.94228 -1.07552 C -0.31978 1.20675 2.81625 H -0.97057 0.85898 3.59112 C -3.66838 -0.086 -0.61792 H -3.90835 -0.27552 -1.64329 H -4.31917 -0.43376 0.15695 C 0.80842 1.88726 3.13352 H 1.45921 2.23503 2.35865 H 1.04839 2.07679 4.15889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9999 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.0001 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 -2.194803 0.867289 1.175122 2 1 0 -2.627046 1.798600 1.476331 3 1 0 -2.585391 0.079173 1.784395 4 6 0 -0.665159 0.933973 1.340478 5 1 0 -0.274572 1.722089 0.731205 6 1 0 -0.232917 0.002663 1.039269 7 6 0 -2.540187 0.594513 -0.300650 8 1 0 -1.889397 0.942283 -1.075523 9 6 0 -0.319775 1.206750 2.816250 10 1 0 -0.970565 0.858980 3.591123 11 6 0 -3.668378 -0.085996 -0.617920 12 1 0 -3.908352 -0.275523 -1.643294 13 1 0 -4.319170 -0.433764 0.156953 14 6 0 0.808416 1.887258 3.133520 15 1 0 1.459208 2.235025 2.358647 16 1 0 1.048390 2.076786 4.158894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.845902 2.545589 2.272510 3.067328 11 C 2.509019 3.003658 2.640315 3.727598 4.075197 12 H 3.490808 3.959267 3.691218 4.569910 4.778395 13 H 2.691159 3.096367 2.432625 4.077159 4.619117 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203143 4.619117 2.691159 2.432625 16 H 4.569910 4.558767 4.778395 3.490808 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 2.790944 4.204707 4.756972 1.070000 0.000000 11 C 3.815302 1.355200 2.105120 4.967682 5.087949 12 H 4.558767 2.105120 2.425200 5.912914 6.108749 13 H 4.203143 2.105120 3.052261 5.075264 4.967682 14 C 3.003658 4.967682 5.087949 1.355200 2.105120 15 H 3.096367 5.075264 4.967682 2.105120 3.052261 16 H 3.959267 5.912914 6.108749 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 7.052906 6.367042 0.000000 15 H 6.367042 7.150461 6.734949 1.070000 0.000000 16 H 7.052906 7.985489 7.150461 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764822 -0.033342 -0.082678 2 1 0 -1.197064 0.897969 0.218531 3 1 0 -1.155409 -0.821458 0.526595 4 6 0 0.764822 0.033342 0.082678 5 1 0 1.155409 0.821458 -0.526595 6 1 0 1.197064 -0.897969 -0.218531 7 6 0 -1.110206 -0.306118 -1.558450 8 1 0 -0.459416 0.041651 -2.333323 9 6 0 1.110206 0.306118 1.558450 10 1 0 0.459416 -0.041651 2.333323 11 6 0 -2.238397 -0.986627 -1.875720 12 1 0 -2.478371 -1.176155 -2.901094 13 1 0 -2.889188 -1.334395 -1.100847 14 6 0 2.238397 0.986627 1.875720 15 1 0 2.889188 1.334395 1.100847 16 1 0 2.478371 1.176155 2.901094 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753037 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 210.9458800795 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.680294536 A.U. after 11 cycles Convg = 0.5239D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.044334 -0.046820 2 H 0.382889 0.492632 -0.022753 -0.046820 -0.001510 0.003303 3 H 0.392744 -0.022753 0.490198 -0.044334 0.003005 -0.001510 4 C 0.235494 -0.046820 -0.044334 5.451121 0.392744 0.382889 5 H -0.044334 -0.001510 0.003005 0.392744 0.490198 -0.022753 6 H -0.046820 0.003303 -0.001510 0.382889 -0.022753 0.492632 7 C 0.277539 -0.045504 -0.045351 -0.079870 -0.001007 0.000297 8 H -0.032422 0.001060 0.001724 -0.002282 0.001669 0.000477 9 C -0.079870 0.000297 -0.001007 0.277539 -0.045351 -0.045504 10 H -0.002282 0.000477 0.001669 -0.032422 0.001724 0.001060 11 C -0.085311 -0.001327 -0.000133 0.002974 0.000064 0.000133 12 H 0.002666 -0.000059 0.000062 -0.000074 0.000001 -0.000003 13 H -0.001583 0.000271 0.001584 0.000020 0.000001 0.000007 14 C 0.002974 0.000133 0.000064 -0.085311 -0.000133 -0.001327 15 H 0.000020 0.000007 0.000001 -0.001583 0.001584 0.000271 16 H -0.000074 -0.000003 0.000001 0.002666 0.000062 -0.000059 7 8 9 10 11 12 1 C 0.277539 -0.032422 -0.079870 -0.002282 -0.085311 0.002666 2 H -0.045504 0.001060 0.000297 0.000477 -0.001327 -0.000059 3 H -0.045351 0.001724 -0.001007 0.001669 -0.000133 0.000062 4 C -0.079870 -0.002282 0.277539 -0.032422 0.002974 -0.000074 5 H -0.001007 0.001669 -0.045351 0.001724 0.000064 0.000001 6 H 0.000297 0.000477 -0.045504 0.001060 0.000133 -0.000003 7 C 5.278820 0.398196 0.004563 0.000020 0.540405 -0.051049 8 H 0.398196 0.446657 0.000020 0.000001 -0.038773 -0.001300 9 C 0.004563 0.000020 5.278820 0.398196 -0.000074 0.000000 10 H 0.000020 0.000001 0.398196 0.446657 0.000000 0.000000 11 C 0.540405 -0.038773 -0.000074 0.000000 5.213514 0.393662 12 H -0.051049 -0.001300 0.000000 0.000000 0.393662 0.465117 13 H -0.054113 0.001977 0.000000 0.000000 0.400332 -0.018968 14 C -0.000074 0.000000 0.540405 -0.038773 0.000000 0.000000 15 H 0.000000 0.000000 -0.054113 0.001977 0.000000 0.000000 16 H 0.000000 0.000000 -0.051049 -0.001300 0.000000 0.000000 13 14 15 16 1 C -0.001583 0.002974 0.000020 -0.000074 2 H 0.000271 0.000133 0.000007 -0.000003 3 H 0.001584 0.000064 0.000001 0.000001 4 C 0.000020 -0.085311 -0.001583 0.002666 5 H 0.000001 -0.000133 0.001584 0.000062 6 H 0.000007 -0.001327 0.000271 -0.000059 7 C -0.054113 -0.000074 0.000000 0.000000 8 H 0.001977 0.000000 0.000000 0.000000 9 C 0.000000 0.540405 -0.054113 -0.051049 10 H 0.000000 -0.038773 0.001977 -0.001300 11 C 0.400332 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.463262 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.400332 0.393662 15 H 0.000000 0.400332 0.463262 -0.018968 16 H 0.000000 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.209944 13 H 0.207209 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008190 7 C 0.000122 9 C 0.000122 11 C -0.008312 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3165 YY= -41.0841 ZZ= -37.2345 XY= 2.1853 XZ= -1.5528 YZ= -0.5501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1048 YY= -1.8724 ZZ= 1.9772 XY= 2.1853 XZ= -1.5528 YZ= -0.5501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -624.6965 YYYY= -159.9225 ZZZZ= -502.3555 XXXY= -83.0407 XXXZ= -242.6827 YYYX= -116.9186 YYYZ= -105.1075 ZZZX= -219.6429 ZZZY= -84.5995 XXYY= -122.8418 XXZZ= -192.2193 YYZZ= -123.1855 XXYZ= -17.2638 YYXZ= -82.7521 ZZXY= -23.8218 N-N= 2.109458800795D+02 E-N=-9.599511005103D+02 KE= 2.311246842097D+02 Symmetry AG KE= 1.171338530528D+02 Symmetry AU KE= 1.139908311569D+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 0.015341671 -0.001554093 -0.033947219 2 1 -0.004016242 0.009279664 0.004373296 3 1 -0.005621681 -0.005701174 0.005068836 4 6 -0.015341671 0.001554093 0.033947219 5 1 0.005621681 0.005701174 -0.005068836 6 1 0.004016242 -0.009279664 -0.004373296 7 6 -0.052941669 -0.029049468 0.009963442 8 1 0.003606876 0.003393497 0.000600976 9 6 0.052941669 0.029049468 -0.009963442 10 1 -0.003606876 -0.003393497 -0.000600976 11 6 0.047020110 0.027148679 0.004362044 12 1 -0.005182228 -0.002630453 -0.000542586 13 1 -0.003933914 -0.003011510 -0.001743620 14 6 -0.047020110 -0.027148679 -0.004362044 15 1 0.003933914 0.003011510 0.001743620 16 1 0.005182228 0.002630453 0.000542586 ------------------------------------------------------------------- Cartesian Forces: Max 0.052941669 RMS 0.018709217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840187 RMS 0.009138562 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=-1.52786268D-02 EMin= 2.36823928D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012030 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A20 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D8 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D11 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D12 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D13 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D14 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D15 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D19 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D20 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D21 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D22 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D23 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D24 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D25 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D26 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.096752 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199139 0.876033 1.156328 2 1 0 -2.620635 1.830932 1.452249 3 1 0 -2.619651 0.105023 1.789153 4 6 0 -0.660824 0.925229 1.359272 5 1 0 -0.240312 1.696239 0.726447 6 1 0 -0.239328 -0.029669 1.063351 7 6 0 -2.591386 0.579521 -0.286673 8 1 0 -1.937797 0.953790 -1.052192 9 6 0 -0.268576 1.221742 2.802273 10 1 0 -0.922165 0.847473 3.567792 11 6 0 -3.668402 -0.091154 -0.629708 12 1 0 -3.910843 -0.268324 -1.659766 13 1 0 -4.334411 -0.482604 0.114784 14 6 0 0.808440 1.892416 3.145308 15 1 0 1.474448 2.283867 2.400816 16 1 0 1.050880 2.069587 4.175366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166688 0.000000 5 H 2.166688 2.492161 3.053288 1.082476 0.000000 6 H 2.160972 3.046917 2.492161 1.084924 1.758484 7 C 1.524476 2.142600 2.129553 2.560414 2.793031 8 H 2.225288 2.740050 3.042790 2.728853 2.568316 9 C 2.560414 2.779542 2.793031 1.524476 2.129553 10 H 2.728853 2.885743 2.568316 2.225288 3.042790 11 C 2.506813 3.021056 2.643720 3.746279 4.097040 12 H 3.488534 3.969402 3.701568 4.593668 4.798575 13 H 2.736804 3.174632 2.467634 4.126256 4.677941 14 C 3.746279 3.824759 4.097040 2.506813 2.643720 15 H 4.126256 4.227840 4.677941 2.736804 2.467634 16 H 4.593668 4.577373 4.798575 3.488534 3.701568 6 7 8 9 10 6 H 0.000000 7 C 2.779542 0.000000 8 H 2.885743 1.073907 0.000000 9 C 2.142600 3.917841 4.208919 0.000000 10 H 2.740050 4.208919 4.731497 1.073907 0.000000 11 C 3.824759 1.314322 2.065283 5.006097 5.103121 12 H 4.577373 2.084512 2.399087 5.949470 6.124097 13 H 4.227840 2.080243 3.028006 5.163177 5.033467 14 C 3.021056 5.006097 5.103121 1.314322 2.065283 15 H 3.174632 5.163177 5.033467 2.080243 3.028006 16 H 3.969402 5.949470 6.124097 2.084512 2.399087 11 12 13 14 15 11 C 0.000000 12 H 1.072933 0.000000 13 H 1.072879 1.836941 0.000000 14 C 6.182832 7.073130 6.424462 0.000000 15 H 6.424462 7.211335 6.828041 1.072879 0.000000 16 H 7.073130 8.008326 7.211335 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769158 -0.024598 -0.101472 2 1 0 -1.190653 0.930301 0.194449 3 1 0 -1.189670 -0.795608 0.531353 4 6 0 0.769158 0.024598 0.101472 5 1 0 1.189670 0.795608 -0.531353 6 1 0 1.190653 -0.930301 -0.194449 7 6 0 -1.161405 -0.321110 -1.544473 8 1 0 -0.507816 0.053159 -2.309992 9 6 0 1.161405 0.321110 1.544473 10 1 0 0.507816 -0.053159 2.309992 11 6 0 -2.238421 -0.991785 -1.887508 12 1 0 -2.480862 -1.168955 -2.917566 13 1 0 -2.904429 -1.383236 -1.143016 14 6 0 2.238421 0.991785 1.887508 15 1 0 2.904429 1.383236 1.143016 16 1 0 2.480862 1.168955 2.917566 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162839 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 211.2487323062 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003647606 -0.000423739 -0.006111749 2 1 -0.000127536 0.000612883 0.000997791 3 1 -0.001158787 0.000890170 0.002896498 4 6 -0.003647606 0.000423739 0.006111749 5 1 0.001158787 -0.000890170 -0.002896498 6 1 0.000127536 -0.000612883 -0.000997791 7 6 0.002896679 0.000886441 0.005756577 8 1 0.001542614 0.002521394 -0.000256961 9 6 -0.002896679 -0.000886441 -0.005756577 10 1 -0.001542614 -0.002521394 0.000256961 11 6 0.001661121 -0.000251775 -0.000299429 12 1 -0.001951367 -0.000782953 0.000581154 13 1 -0.002475807 -0.001787061 -0.001239336 14 6 -0.001661121 0.000251775 0.000299429 15 1 0.002475807 0.001787061 0.001239336 16 1 0.001951367 0.000782953 -0.000581154 ------------------------------------------------------------------- Cartesian Forces: Max 0.006111749 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843767 RMS 0.001850570 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776702 trying DSYEV. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124808D-03 EMin= 2.34634104D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693795 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 3.59D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R13 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A19 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A20 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D6 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D7 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D8 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D11 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D12 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D13 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D14 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D15 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D16 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D17 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D18 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D19 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D20 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D21 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D22 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D23 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D24 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D25 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.223855 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195529 0.929921 1.158143 2 1 0 -2.544452 1.924082 1.427060 3 1 0 -2.672249 0.221741 1.828926 4 6 0 -0.664434 0.871342 1.357457 5 1 0 -0.187714 1.579521 0.686674 6 1 0 -0.315511 -0.122820 1.088540 7 6 0 -2.597726 0.624164 -0.269081 8 1 0 -1.982813 1.072249 -1.031545 9 6 0 -0.262237 1.177099 2.784681 10 1 0 -0.877150 0.729013 3.547145 11 6 0 -3.630611 -0.112219 -0.615553 12 1 0 -3.887500 -0.276339 -1.644536 13 1 0 -4.264894 -0.581615 0.114582 14 6 0 0.770648 1.913481 3.131153 15 1 0 1.404931 2.382877 2.401018 16 1 0 1.027538 2.077602 4.160136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.162310 2.494214 3.053067 1.085693 0.000000 6 H 2.155824 3.045091 2.494214 1.087391 1.753794 7 C 1.514008 2.137644 2.137552 2.538571 2.763030 8 H 2.204595 2.661916 3.062838 2.736022 2.536135 9 C 2.538571 2.758555 2.763030 1.514008 2.137552 10 H 2.736022 2.950059 2.536135 2.204595 3.062838 11 C 2.508289 3.081968 2.646783 3.695723 4.051089 12 H 3.488960 4.010029 3.713469 4.551625 4.750492 13 H 2.766953 3.310745 2.474040 4.076657 4.649859 14 C 3.695723 3.727457 4.051089 2.508289 2.646783 15 H 4.076657 4.093497 4.649859 2.766953 2.474040 16 H 4.551625 4.500265 4.750492 3.488960 3.713469 6 7 8 9 10 6 H 0.000000 7 C 2.758555 0.000000 8 H 2.950059 1.077149 0.000000 9 C 2.137644 3.884033 4.187476 0.000000 10 H 2.661916 4.187476 4.722785 1.077149 0.000000 11 C 3.727457 1.314973 2.071534 4.956801 5.061351 12 H 4.500265 2.089569 2.412941 5.905335 6.084940 13 H 4.093497 2.092976 3.042493 5.122867 4.997704 14 C 3.081968 4.956801 5.061351 1.314973 2.071534 15 H 3.310745 5.122867 4.997704 2.092976 3.042493 16 H 4.010029 5.905335 6.084940 2.089569 2.412941 11 12 13 14 15 11 C 0.000000 12 H 1.073188 0.000000 13 H 1.075055 1.824860 0.000000 14 C 6.124732 7.021458 6.378235 0.000000 15 H 6.378235 7.172710 6.794330 1.075055 0.000000 16 H 7.021458 7.961963 7.172710 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765547 0.029290 -0.099657 2 1 0 -1.114471 1.023451 0.169260 3 1 0 -1.242267 -0.678890 0.571126 4 6 0 0.765547 -0.029290 0.099657 5 1 0 1.242267 0.678890 -0.571126 6 1 0 1.114471 -1.023451 -0.169260 7 6 0 -1.167745 -0.276468 -1.526881 8 1 0 -0.552832 0.171618 -2.289345 9 6 0 1.167745 0.276468 1.526881 10 1 0 0.552832 -0.171618 2.289345 11 6 0 -2.200630 -1.012850 -1.873353 12 1 0 -2.457519 -1.176970 -2.902336 13 1 0 -2.834912 -1.482246 -1.143218 14 6 0 2.200630 1.012850 1.873353 15 1 0 2.834912 1.482246 1.143218 16 1 0 2.457519 1.176970 2.902336 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869086 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 211.9260056064 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690495144 A.U. after 11 cycles Convg = 0.3797D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089591 -0.000670616 -0.000579433 2 1 0.000629277 -0.000180763 -0.000288098 3 1 -0.000577043 0.001007278 -0.000021684 4 6 0.001089591 0.000670616 0.000579433 5 1 0.000577043 -0.001007278 0.000021684 6 1 -0.000629277 0.000180763 0.000288098 7 6 0.001060413 0.001907721 0.001650651 8 1 -0.000717698 0.000746274 0.000034456 9 6 -0.001060413 -0.001907721 -0.001650651 10 1 0.000717698 -0.000746274 -0.000034456 11 6 -0.000528783 -0.001700646 -0.000354952 12 1 0.000108392 -0.000393511 -0.000111516 13 1 0.000104405 0.000244103 -0.000199631 14 6 0.000528783 0.001700646 0.000354952 15 1 -0.000104405 -0.000244103 0.000199631 16 1 -0.000108392 0.000393511 0.000111516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907721 RMS 0.000816019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459733 RMS 0.000504081 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465269D-03 EMin= 1.23155140D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845458 RMS(Int)= 0.03608756 Iteration 2 RMS(Cart)= 0.04752544 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R13 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A20 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D6 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D7 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D8 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D11 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D12 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D13 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D14 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D15 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D16 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D17 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D18 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D19 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D20 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D21 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D22 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D23 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D24 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D25 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.390581 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185197 1.028335 1.156891 2 1 0 -2.395841 2.071378 1.383335 3 1 0 -2.752137 0.428427 1.863489 4 6 0 -0.674765 0.772928 1.358709 5 1 0 -0.107826 1.372835 0.652111 6 1 0 -0.464121 -0.270116 1.132265 7 6 0 -2.621970 0.723750 -0.251475 8 1 0 -2.097504 1.271062 -1.018553 9 6 0 -0.237992 1.077513 2.767075 10 1 0 -0.762459 0.530200 3.534153 11 6 0 -3.558654 -0.137083 -0.589874 12 1 0 -3.829019 -0.311710 -1.614188 13 1 0 -4.097844 -0.716930 0.137879 14 6 0 0.698691 1.938345 3.105474 15 1 0 1.237881 2.518193 2.377721 16 1 0 0.969056 2.112973 4.129788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748366 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.165400 2.501533 3.058059 1.086549 0.000000 6 H 2.156080 3.045845 2.501533 1.087928 1.748366 7 C 1.505669 2.130690 2.139447 2.527196 2.749310 8 H 2.190699 2.549230 3.073230 2.814906 2.600056 9 C 2.527196 2.749331 2.749310 1.505669 2.139447 10 H 2.814906 3.109532 2.600056 2.190699 3.073230 11 C 2.509137 3.181664 2.643721 3.597486 3.966181 12 H 3.489520 4.088796 3.715067 4.468095 4.671304 13 H 2.782544 3.496088 2.469919 3.927794 4.533409 14 C 3.597486 3.543951 3.966181 2.509137 2.643721 15 H 3.927794 3.793730 4.533409 2.782544 2.469919 16 H 4.468095 4.343648 4.671304 3.489520 3.715067 6 7 8 9 10 6 H 0.000000 7 C 2.749331 0.000000 8 H 3.109532 1.078436 0.000000 9 C 2.130690 3.862660 4.222111 0.000000 10 H 2.549230 4.222111 4.801911 1.078436 0.000000 11 C 3.543951 1.316405 2.074029 4.875566 5.027083 12 H 4.343648 2.094309 2.420350 5.832742 6.051283 13 H 3.793730 2.098894 3.048083 5.003114 4.920854 14 C 3.181664 4.875566 5.027083 1.316405 2.074029 15 H 3.496088 5.003114 4.920854 2.098894 3.048083 16 H 4.088796 5.832742 6.051283 2.094309 2.420350 11 12 13 14 15 11 C 0.000000 12 H 1.073691 0.000000 13 H 1.075440 1.818299 0.000000 14 C 6.007327 6.916511 6.234088 0.000000 15 H 6.234088 7.043945 6.629696 1.075440 0.000000 16 H 6.916511 7.867267 7.043945 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755216 0.127703 -0.100909 2 1 0 -0.965860 1.170747 0.125535 3 1 0 -1.322156 -0.472204 0.605689 4 6 0 0.755216 -0.127703 0.100909 5 1 0 1.322156 0.472204 -0.605689 6 1 0 0.965860 -1.170747 -0.125535 7 6 0 -1.191989 -0.176882 -1.509275 8 1 0 -0.667522 0.370431 -2.276353 9 6 0 1.191989 0.176882 1.509275 10 1 0 0.667522 -0.370431 2.276353 11 6 0 -2.128672 -1.037714 -1.847674 12 1 0 -2.399038 -1.212341 -2.871988 13 1 0 -2.667862 -1.617561 -1.119921 14 6 0 2.128672 1.037714 1.847674 15 1 0 2.667862 1.617561 1.119921 16 1 0 2.399038 1.212341 2.871988 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481256 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 212.7512931522 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692174744 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004059457 0.001167626 0.003406493 2 1 0.001275042 -0.000610778 -0.000346934 3 1 0.000357761 -0.000083725 -0.001148806 4 6 0.004059457 -0.001167626 -0.003406493 5 1 -0.000357761 0.000083725 0.001148806 6 1 -0.001275042 0.000610778 0.000346934 7 6 0.000199679 -0.000131482 -0.002518217 8 1 -0.001401107 -0.000200238 0.000091086 9 6 -0.000199679 0.000131482 0.002518217 10 1 0.001401107 0.000200238 -0.000091086 11 6 -0.000048780 -0.001802182 -0.000019907 12 1 0.000834253 0.000703511 -0.000227603 13 1 0.000553520 0.001447887 0.000772882 14 6 0.000048780 0.001802182 0.000019907 15 1 -0.000553520 -0.001447887 -0.000772882 16 1 -0.000834253 -0.000703511 0.000227603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059457 RMS 0.001427763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317637 RMS 0.000813543 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532491D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699645 RMS(Int)= 0.00211504 Iteration 2 RMS(Cart)= 0.00283414 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 2.71D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R13 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A20 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D6 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D7 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D8 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D11 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D12 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D13 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D14 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D15 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D16 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D17 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D18 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D19 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D20 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D21 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D22 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D23 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D24 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D25 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.185887 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177124 1.076317 1.155231 2 1 0 -2.312089 2.134507 1.362099 3 1 0 -2.780068 0.525712 1.870546 4 6 0 -0.682839 0.724946 1.360369 5 1 0 -0.079894 1.275550 0.645054 6 1 0 -0.547874 -0.333244 1.153501 7 6 0 -2.627439 0.767979 -0.249555 8 1 0 -2.170166 1.365687 -1.020933 9 6 0 -0.232523 1.033283 2.765155 10 1 0 -0.689797 0.435576 3.536533 11 6 0 -3.510309 -0.151157 -0.576375 12 1 0 -3.796933 -0.325958 -1.596063 13 1 0 -3.999476 -0.760248 0.162044 14 6 0 0.650347 1.952419 3.091975 15 1 0 1.139514 2.561511 2.353556 16 1 0 0.936970 2.127221 4.111663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.167567 2.496928 3.058599 1.085533 0.000000 6 H 2.154372 3.040684 2.496928 1.086635 1.750926 7 C 1.507077 2.136416 2.139350 2.524912 2.747351 8 H 2.195330 2.508001 3.072164 2.879808 2.674486 9 C 2.524912 2.739681 2.747351 1.507077 2.139350 10 H 2.879808 3.200994 2.674486 2.195330 3.072164 11 C 2.506498 3.227642 2.641747 3.537389 3.910899 12 H 3.487087 4.124242 3.711702 4.420687 4.626425 13 H 2.771346 3.559075 2.461632 3.826470 4.443073 14 C 3.537389 3.435353 3.910899 2.506498 2.641747 15 H 3.826470 3.616473 4.443073 2.771346 2.461632 16 H 4.420687 4.256353 4.626425 3.487087 3.711702 6 7 8 9 10 6 H 0.000000 7 C 2.739681 0.000000 8 H 3.200994 1.077673 0.000000 9 C 2.136416 3.859338 4.266077 0.000000 10 H 2.508001 4.266077 4.881301 1.077673 0.000000 11 C 3.435353 1.315706 2.072301 4.828313 5.021510 12 H 4.256353 2.092247 2.416363 5.794202 6.047956 13 H 3.616473 2.094607 3.043914 4.917609 4.875567 14 C 3.227642 4.828313 5.021510 1.315706 2.072301 15 H 3.559075 4.917609 4.875567 2.094607 3.043914 16 H 4.124242 5.794202 6.047956 2.092247 2.416363 11 12 13 14 15 11 C 0.000000 12 H 1.073532 0.000000 13 H 1.074960 1.822243 0.000000 14 C 5.932359 6.851788 6.128941 0.000000 15 H 6.128941 6.950214 6.499695 1.074960 0.000000 16 H 6.851788 7.810637 6.950214 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747142 0.175685 -0.102569 2 1 0 -0.882107 1.233875 0.104299 3 1 0 -1.350087 -0.374919 0.612746 4 6 0 0.747142 -0.175685 0.102569 5 1 0 1.350087 0.374919 -0.612746 6 1 0 0.882107 -1.233875 -0.104299 7 6 0 -1.197458 -0.132652 -1.507355 8 1 0 -0.740184 0.465056 -2.278733 9 6 0 1.197458 0.132652 1.507355 10 1 0 0.740184 -0.465056 2.278733 11 6 0 -2.080328 -1.051788 -1.834175 12 1 0 -2.366952 -1.226589 -2.853863 13 1 0 -2.569495 -1.660879 -1.095756 14 6 0 2.080328 1.051788 1.834175 15 1 0 2.569495 1.660879 1.095756 16 1 0 2.366952 1.226589 2.853863 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220190 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 213.1938092093 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692458176 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001899171 0.000597390 0.001340862 2 1 0.000233468 -0.000570933 -0.000315254 3 1 0.000312735 -0.000222044 -0.000535728 4 6 0.001899171 -0.000597390 -0.001340862 5 1 -0.000312735 0.000222044 0.000535728 6 1 -0.000233468 0.000570933 0.000315254 7 6 -0.000686951 0.001702050 -0.001179199 8 1 0.000170073 -0.000834062 0.000077986 9 6 0.000686951 -0.001702050 0.001179199 10 1 -0.000170073 0.000834062 -0.000077986 11 6 -0.001460490 -0.000280756 -0.000000500 12 1 0.000740994 -0.000167918 -0.000118129 13 1 0.000627892 0.000126893 0.000272322 14 6 0.001460490 0.000280756 0.000000500 15 1 -0.000627892 -0.000126893 -0.000272322 16 1 -0.000740994 0.000167918 0.000118129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899171 RMS 0.000802425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032719 RMS 0.000475288 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48879413D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877883 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.40D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R13 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A20 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D6 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D7 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D8 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D11 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D12 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D13 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D14 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D15 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D16 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D17 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D18 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D19 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D20 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D21 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D22 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D23 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D24 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D25 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024998 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178420 1.079372 1.158498 2 1 0 -2.308340 2.135780 1.372138 3 1 0 -2.779419 0.523066 1.870036 4 6 0 -0.681543 0.721890 1.357102 5 1 0 -0.080544 1.278197 0.645564 6 1 0 -0.551623 -0.334518 1.143462 7 6 0 -2.633252 0.779044 -0.248813 8 1 0 -2.165827 1.364884 -1.022370 9 6 0 -0.226711 1.022218 2.764413 10 1 0 -0.694136 0.436379 3.537970 11 6 0 -3.511933 -0.145645 -0.573194 12 1 0 -3.783704 -0.335629 -1.594046 13 1 0 -3.994771 -0.754673 0.169170 14 6 0 0.651970 1.946908 3.088794 15 1 0 1.134809 2.555935 2.346430 16 1 0 0.923742 2.136891 4.109646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752332 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.168805 2.495282 3.058346 1.084879 0.000000 6 H 2.155407 3.039855 2.495282 1.085596 1.752332 7 C 1.509170 2.138641 2.139255 2.528122 2.750524 8 H 2.199514 2.519576 3.074275 2.877226 2.671690 9 C 2.528122 2.740735 2.750524 1.509170 2.139255 10 H 2.877226 3.191308 2.671690 2.199514 3.074275 11 C 2.505530 3.230767 2.636877 3.534086 3.909875 12 H 3.486497 4.133136 3.707534 4.410332 4.618840 13 H 2.764349 3.556108 2.450029 3.816923 4.436292 14 C 3.534086 3.427246 3.909875 2.505530 2.636877 15 H 3.816923 3.602922 4.436292 2.764349 2.450029 16 H 4.410332 4.235599 4.618840 3.486497 3.707534 6 7 8 9 10 6 H 0.000000 7 C 2.740735 0.000000 8 H 3.191308 1.077072 0.000000 9 C 2.138641 3.863950 4.268175 0.000000 10 H 2.519576 4.268175 4.881056 1.077072 0.000000 11 C 3.427246 1.316189 2.072548 4.826614 5.018008 12 H 4.235599 2.091815 2.415798 5.787238 6.039787 13 H 3.602922 2.093020 3.042585 4.908249 4.864321 14 C 3.230767 4.826614 5.018008 1.316189 2.072548 15 H 3.556108 4.908249 4.864321 2.093020 3.042585 16 H 4.133136 5.787238 6.039787 2.091815 2.415798 11 12 13 14 15 11 C 0.000000 12 H 1.073356 0.000000 13 H 1.074779 1.824576 0.000000 14 C 5.926805 6.842088 6.116776 0.000000 15 H 6.116776 6.933993 6.481757 1.074779 0.000000 16 H 6.842088 7.797789 6.933993 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748439 0.178741 -0.099302 2 1 0 -0.878359 1.235149 0.114338 3 1 0 -1.349438 -0.377566 0.612236 4 6 0 0.748439 -0.178741 0.099302 5 1 0 1.349438 0.377566 -0.612236 6 1 0 0.878359 -1.235149 -0.114338 7 6 0 -1.203271 -0.121587 -1.506613 8 1 0 -0.735846 0.464252 -2.280170 9 6 0 1.203271 0.121587 1.506613 10 1 0 0.735846 -0.464252 2.280170 11 6 0 -2.081951 -1.046276 -1.830994 12 1 0 -2.353723 -1.236260 -2.851846 13 1 0 -2.564790 -1.655304 -1.088630 14 6 0 2.081951 1.046276 1.830994 15 1 0 2.564790 1.655304 1.088630 16 1 0 2.353723 1.236260 2.851846 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947183 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 213.1578615740 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000892321 0.000648379 0.000112848 2 1 -0.000008350 -0.000029287 0.000077056 3 1 -0.000008867 -0.000048069 -0.000168635 4 6 0.000892321 -0.000648379 -0.000112848 5 1 0.000008867 0.000048069 0.000168635 6 1 0.000008350 0.000029287 -0.000077056 7 6 0.000681132 -0.000681759 0.000010487 8 1 -0.000241229 0.000159732 0.000129005 9 6 -0.000681132 0.000681759 -0.000010487 10 1 0.000241229 -0.000159732 -0.000129005 11 6 0.000228922 -0.000264697 0.000021778 12 1 -0.000234101 0.000207235 -0.000004841 13 1 -0.000071253 0.000220242 0.000000712 14 6 -0.000228922 0.000264697 -0.000021778 15 1 0.000071253 -0.000220242 -0.000000712 16 1 0.000234101 -0.000207235 0.000004841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892321 RMS 0.000327271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552715 RMS 0.000150747 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94948876D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253541 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R13 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A20 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D6 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D7 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D8 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D11 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D12 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D13 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D14 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D15 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D16 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D17 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D18 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D19 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D20 -0.96521 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D21 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D22 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D23 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D24 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D25 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031152 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.467984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180517 1.071875 1.157335 2 1 0 -2.323028 2.126103 1.373425 3 1 0 -2.777284 0.506581 1.865135 4 6 0 -0.679446 0.729388 1.358265 5 1 0 -0.082678 1.294682 0.650465 6 1 0 -0.536935 -0.324841 1.142175 7 6 0 -2.629605 0.769368 -0.251405 8 1 0 -2.157463 1.352054 -1.024216 9 6 0 -0.230357 1.031895 2.767005 10 1 0 -0.702500 0.449208 3.539816 11 6 0 -3.518116 -0.145843 -0.576158 12 1 0 -3.793116 -0.331601 -1.596951 13 1 0 -4.010170 -0.746617 0.166691 14 6 0 0.658153 1.947105 3.091758 15 1 0 1.150208 2.547880 2.348909 16 1 0 0.933154 2.132864 4.112551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085542 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.169674 2.496617 3.058991 1.084744 0.000000 6 H 2.156944 3.041502 2.496617 1.085542 1.752422 7 C 1.509219 2.138877 2.137898 2.528983 2.752483 8 H 2.199590 2.524925 3.073655 2.872013 2.666941 9 C 2.528983 2.742011 2.752483 1.509219 2.137898 10 H 2.872013 3.182976 2.666941 2.199590 3.073655 11 C 2.505396 3.223484 2.633325 3.544865 3.921982 12 H 3.486591 4.126089 3.704120 4.421984 4.632821 13 H 2.763317 3.543329 2.444427 3.833036 4.452655 14 C 3.544865 3.445598 3.921982 2.505396 2.633325 15 H 3.833036 3.632193 4.452655 2.763317 2.444427 16 H 4.421984 4.255064 4.632821 3.486591 3.704120 6 7 8 9 10 6 H 0.000000 7 C 2.742011 0.000000 8 H 3.182976 1.076884 0.000000 9 C 2.138877 3.864727 4.264926 0.000000 10 H 2.524925 4.264926 4.874673 1.076884 0.000000 11 C 3.445598 1.316254 2.072638 4.834580 5.022253 12 H 4.255064 2.091981 2.416213 5.796248 6.045490 13 H 3.632193 2.092600 3.042237 4.920541 4.873259 14 C 3.223484 4.834580 5.022253 1.316254 2.072638 15 H 3.543329 4.920541 4.873259 2.092600 3.042237 16 H 4.126089 5.796248 6.045490 2.091981 2.416213 11 12 13 14 15 11 C 0.000000 12 H 1.073382 0.000000 13 H 1.074650 1.824770 0.000000 14 C 5.939298 6.854947 6.132324 0.000000 15 H 6.132324 6.949653 6.499637 1.074650 0.000000 16 H 6.854947 7.810866 6.949653 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750535 0.171243 -0.100465 2 1 0 -0.893046 1.225472 0.115625 3 1 0 -1.347303 -0.394051 0.607335 4 6 0 0.750535 -0.171243 0.100465 5 1 0 1.347303 0.394051 -0.607335 6 1 0 0.893046 -1.225472 -0.115625 7 6 0 -1.199624 -0.131264 -1.509205 8 1 0 -0.727481 0.451423 -2.282016 9 6 0 1.199624 0.131264 1.509205 10 1 0 0.727481 -0.451423 2.282016 11 6 0 -2.088134 -1.046474 -1.833958 12 1 0 -2.363135 -1.232233 -2.854751 13 1 0 -2.580189 -1.647248 -1.091109 14 6 0 2.088134 1.046474 1.833958 15 1 0 2.580189 1.647248 1.091109 16 1 0 2.363135 1.232233 2.854751 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364396 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 213.0628399911 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131027 -0.000077483 -0.000196768 2 1 0.000084265 0.000034517 -0.000003605 3 1 0.000018484 -0.000011849 0.000036222 4 6 0.000131027 0.000077483 0.000196768 5 1 -0.000018484 0.000011849 -0.000036222 6 1 -0.000084265 -0.000034517 0.000003605 7 6 -0.000091282 -0.000113963 0.000141492 8 1 0.000020474 0.000040196 0.000000775 9 6 0.000091282 0.000113963 -0.000141492 10 1 -0.000020474 -0.000040196 -0.000000775 11 6 0.000144645 0.000068899 0.000007741 12 1 -0.000019655 0.000009702 0.000008384 13 1 -0.000008539 0.000000885 -0.000011441 14 6 -0.000144645 -0.000068899 -0.000007741 15 1 0.000008539 -0.000000885 0.000011441 16 1 0.000019655 -0.000009702 -0.000008384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196768 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151897 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2684D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18196687D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325274 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A20 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D6 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D7 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D8 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D11 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D12 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D13 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D14 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D15 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D16 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D17 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D18 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D19 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D20 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D21 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D22 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D23 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D24 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D25 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008126 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180122 1.073736 1.157390 2 1 0 -2.319064 2.128683 1.372382 3 1 0 -2.778032 0.510880 1.866207 4 6 0 -0.679840 0.727526 1.358210 5 1 0 -0.081930 1.290382 0.649393 6 1 0 -0.540898 -0.327420 1.143218 7 6 0 -2.629996 0.771099 -0.250743 8 1 0 -2.159940 1.355645 -1.023476 9 6 0 -0.229966 1.030164 2.766343 10 1 0 -0.700023 0.445618 3.539076 11 6 0 -3.516060 -0.146303 -0.575500 12 1 0 -3.791577 -0.331879 -1.596185 13 1 0 -4.006058 -0.748902 0.167224 14 6 0 0.656097 1.947565 3.091100 15 1 0 1.146095 2.550165 2.348376 16 1 0 0.931615 2.133141 4.111785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.751825 8 H 2.199104 2.522508 3.073424 2.873614 2.668497 9 C 2.528584 2.741204 2.751825 1.508912 2.138014 10 H 2.873614 3.185681 2.668497 2.199104 3.073424 11 C 2.505221 3.225307 2.634105 3.542168 3.918887 12 H 3.486361 4.127353 3.704818 4.419694 4.629885 13 H 2.763418 3.546667 2.445740 3.829101 4.448589 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624574 4.448589 2.763418 2.445740 16 H 4.419694 4.251030 4.629885 3.486361 3.704818 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876104 1.076924 0.000000 11 C 3.440695 1.316131 2.072580 4.832225 5.020973 12 H 4.251030 2.091899 2.416189 5.794125 6.044263 13 H 3.624574 2.092521 3.042209 4.917251 4.870948 14 C 3.225307 4.832225 5.020973 1.316131 2.072580 15 H 3.546667 4.917251 4.870948 2.092521 3.042209 16 H 4.127353 5.794125 6.044263 2.091899 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074646 1.824698 0.000000 14 C 5.935919 6.851884 6.128269 0.000000 15 H 6.128269 6.945959 6.495071 1.074646 0.000000 16 H 6.851884 7.808059 6.945959 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750141 0.173105 -0.100410 2 1 0 -0.889083 1.228051 0.114582 3 1 0 -1.348051 -0.389751 0.608407 4 6 0 0.750141 -0.173105 0.100410 5 1 0 1.348051 0.389751 -0.608407 6 1 0 0.889083 -1.228051 -0.114582 7 6 0 -1.200015 -0.129533 -1.508543 8 1 0 -0.729958 0.455013 -2.281276 9 6 0 1.200015 0.129533 1.508543 10 1 0 0.729958 -0.455013 2.281276 11 6 0 -2.086078 -1.046934 -1.833300 12 1 0 -2.361596 -1.232510 -2.853985 13 1 0 -2.576076 -1.649534 -1.090576 14 6 0 2.086078 1.046934 1.833300 15 1 0 2.576076 1.649534 1.090576 16 1 0 2.361596 1.232510 2.853985 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053275 1.3639169 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 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 213.0977083398 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070823 0.000017411 -0.000033917 2 1 0.000000659 -0.000000739 0.000003607 3 1 0.000017031 0.000004485 0.000009228 4 6 0.000070823 -0.000017411 0.000033917 5 1 -0.000017031 -0.000004485 -0.000009228 6 1 -0.000000659 0.000000739 -0.000003607 7 6 0.000020077 0.000004734 0.000018608 8 1 -0.000001776 0.000008405 -0.000005678 9 6 -0.000020077 -0.000004734 -0.000018608 10 1 0.000001776 -0.000008405 0.000005678 11 6 -0.000018971 -0.000004707 -0.000018575 12 1 0.000004700 -0.000005407 0.000002403 13 1 -0.000005035 -0.000003321 0.000002534 14 6 0.000018971 0.000004707 0.000018575 15 1 0.000005035 0.000003321 -0.000002534 16 1 -0.000004700 0.000005407 -0.000002403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070823 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059776 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52200858D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99732 0.00085 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.99D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R13 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A20 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D6 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D7 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D8 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D11 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D12 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D13 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D14 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D15 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D16 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D17 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D18 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D19 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D20 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D21 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D22 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D23 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D24 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D25 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9726 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6797 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6797 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8675 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8227 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -58.2398 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.2398 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.9374 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 55.8156 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -125.2258 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.2691 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -6.7722 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 114.6688 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -174.2691 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 6.7722 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -55.8156 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 125.2258 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.1081 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 1.0921 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.1899 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.9897 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180122 1.073736 1.157390 2 1 0 -2.319064 2.128683 1.372382 3 1 0 -2.778032 0.510880 1.866207 4 6 0 -0.679840 0.727526 1.358210 5 1 0 -0.081930 1.290382 0.649393 6 1 0 -0.540898 -0.327420 1.143218 7 6 0 -2.629996 0.771099 -0.250743 8 1 0 -2.159940 1.355645 -1.023476 9 6 0 -0.229966 1.030164 2.766343 10 1 0 -0.700023 0.445618 3.539076 11 6 0 -3.516060 -0.146303 -0.575500 12 1 0 -3.791577 -0.331879 -1.596185 13 1 0 -4.006058 -0.748902 0.167224 14 6 0 0.656097 1.947565 3.091100 15 1 0 1.146095 2.550165 2.348376 16 1 0 0.931615 2.133141 4.111785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.751825 8 H 2.199104 2.522508 3.073424 2.873614 2.668497 9 C 2.528584 2.741204 2.751825 1.508912 2.138014 10 H 2.873614 3.185681 2.668497 2.199104 3.073424 11 C 2.505221 3.225307 2.634105 3.542168 3.918887 12 H 3.486361 4.127353 3.704818 4.419694 4.629885 13 H 2.763418 3.546667 2.445740 3.829101 4.448589 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624574 4.448589 2.763418 2.445740 16 H 4.419694 4.251030 4.629885 3.486361 3.704818 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876104 1.076924 0.000000 11 C 3.440695 1.316131 2.072580 4.832225 5.020973 12 H 4.251030 2.091899 2.416189 5.794125 6.044263 13 H 3.624574 2.092521 3.042209 4.917251 4.870948 14 C 3.225307 4.832225 5.020973 1.316131 2.072580 15 H 3.546667 4.917251 4.870948 2.092521 3.042209 16 H 4.127353 5.794125 6.044263 2.091899 2.416189 11 12 13 14 15 11 C 0.000000 12 H 1.073380 0.000000 13 H 1.074646 1.824698 0.000000 14 C 5.935919 6.851884 6.128269 0.000000 15 H 6.128269 6.945959 6.495071 1.074646 0.000000 16 H 6.851884 7.808059 6.945959 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750141 0.173105 -0.100410 2 1 0 -0.889083 1.228051 0.114582 3 1 0 -1.348051 -0.389751 0.608407 4 6 0 0.750141 -0.173105 0.100410 5 1 0 1.348051 0.389751 -0.608407 6 1 0 0.889083 -1.228051 -0.114582 7 6 0 -1.200015 -0.129533 -1.508543 8 1 0 -0.729958 0.455013 -2.281276 9 6 0 1.200015 0.129533 1.508543 10 1 0 0.729958 -0.455013 2.281276 11 6 0 -2.086078 -1.046934 -1.833300 12 1 0 -2.361596 -1.232510 -2.853985 13 1 0 -2.576076 -1.649534 -1.090576 14 6 0 2.086078 1.046934 1.833300 15 1 0 2.576076 1.649534 1.090576 16 1 0 2.361596 1.232510 2.853985 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053275 1.3639169 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.043498 -0.049134 2 H 0.382656 0.500985 -0.022574 -0.049134 -0.001045 0.003368 3 H 0.391661 -0.022574 0.499274 -0.043498 0.002813 -0.001045 4 C 0.234554 -0.049134 -0.043498 5.462989 0.391661 0.382656 5 H -0.043498 -0.001045 0.002813 0.391661 0.499274 -0.022574 6 H -0.049134 0.003368 -0.001045 0.382656 -0.022574 0.500985 7 C 0.273842 -0.045509 -0.049643 -0.082180 -0.000107 0.000959 8 H -0.040147 -0.000553 0.002211 -0.000137 0.001403 0.000209 9 C -0.082180 0.000959 -0.000107 0.273842 -0.049643 -0.045509 10 H -0.000137 0.000209 0.001403 -0.040147 0.002211 -0.000553 11 C -0.080102 0.000950 0.001785 0.000763 0.000182 0.000918 12 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 13 H -0.001951 0.000058 0.002263 0.000056 0.000003 0.000062 14 C 0.000763 0.000918 0.000182 -0.080102 0.001785 0.000950 15 H 0.000056 0.000062 0.000003 -0.001951 0.002263 0.000058 16 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 7 8 9 10 11 12 1 C 0.273842 -0.040147 -0.082180 -0.000137 -0.080102 0.002628 2 H -0.045509 -0.000553 0.000959 0.000209 0.000950 -0.000059 3 H -0.049643 0.002211 -0.000107 0.001403 0.001785 0.000055 4 C -0.082180 -0.000137 0.273842 -0.040147 0.000763 -0.000070 5 H -0.000107 0.001403 -0.049643 0.002211 0.000182 0.000000 6 H 0.000959 0.000209 -0.045509 -0.000553 0.000918 -0.000010 7 C 5.268853 0.398238 0.004460 -0.000032 0.544571 -0.051141 8 H 0.398238 0.459301 -0.000032 0.000000 -0.040980 -0.002115 9 C 0.004460 -0.000032 5.268853 0.398238 -0.000055 0.000001 10 H -0.000032 0.000000 0.398238 0.459301 0.000002 0.000000 11 C 0.544571 -0.040980 -0.000055 0.000002 5.195556 0.396010 12 H -0.051141 -0.002115 0.000001 0.000000 0.396010 0.466151 13 H -0.054808 0.002310 -0.000001 0.000000 0.399805 -0.021668 14 C -0.000055 0.000002 0.544571 -0.040980 0.000000 0.000000 15 H -0.000001 0.000000 -0.054808 0.002310 0.000000 0.000000 16 H 0.000001 0.000000 -0.051141 -0.002115 0.000000 0.000000 13 14 15 16 1 C -0.001951 0.000763 0.000056 -0.000070 2 H 0.000058 0.000918 0.000062 -0.000010 3 H 0.002263 0.000182 0.000003 0.000000 4 C 0.000056 -0.080102 -0.001951 0.002628 5 H 0.000003 0.001785 0.002263 0.000055 6 H 0.000062 0.000950 0.000058 -0.000059 7 C -0.054808 -0.000055 -0.000001 0.000001 8 H 0.002310 0.000002 0.000000 0.000000 9 C -0.000001 0.544571 -0.054808 -0.051141 10 H 0.000000 -0.040980 0.002310 -0.002115 11 C 0.399805 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.469531 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.399805 0.396010 15 H 0.000000 0.399805 0.469531 -0.021668 16 H 0.000000 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.210218 13 H 0.204339 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C 0.012842 11 C -0.004848 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7078 YY= -39.1417 ZZ= -37.3374 XY= 2.7474 XZ= -0.5699 YZ= -0.8394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6455 YY= -0.0794 ZZ= 1.7249 XY= 2.7474 XZ= -0.5699 YZ= -0.8394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.4664 YYYY= -167.4643 ZZZZ= -484.7950 XXXY= -71.8114 XXXZ= -236.9534 YYYX= -94.7693 YYYZ= -90.0276 ZZZX= -204.3003 ZZZY= -80.8228 XXYY= -111.3156 XXZZ= -177.6420 YYZZ= -116.7434 XXYZ= -13.8387 YYXZ= -72.9076 ZZXY= -19.4714 N-N= 2.130977083398D+02 E-N=-9.643706285510D+02 KE= 2.312831655114D+02 Symmetry AG KE= 1.171603307308D+02 Symmetry AU KE= 1.141228347806D+02 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|13-Feb-2011|0||# opt hf /3-21g geom=connectivity||Anti opt new||0,1|C,-2.1801223645,1.07373611 27,1.1573900187|H,-2.3190640357,2.128682546,1.3723822636|H,-2.77803249 96,0.510880429,1.8662070872|C,-0.6798401707,0.7275264482,1.3582099795| H,-0.0819300356,1.2903821318,0.649392911|H,-0.5408984995,-0.3274199851 ,1.1432177347|C,-2.6299962744,0.771098714,-0.2507428235|H,-2.159939722 7,1.3556445774,-1.0234764236|C,-0.2299662608,1.0301638469,2.7663428218 |H,-0.7000228125,0.4456179835,3.5390764219|C,-3.5160596735,-0.14630268 4,-0.5755001779|H,-3.791577205,-0.3318785486,-1.5961848555|H,-4.006057 7375,-0.7489024323,0.1672241649|C,0.6560971383,1.9475652448,3.09110017 62|H,1.1460952023,2.5501649932,2.3483758333|H,0.9316146698,2.133141109 5,4.1117848537||Version=IA32W-G09RevB.01|State=1-AG|HF=-231.6925353|RM SD=3.298e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=-1.2234022,-0 .0590427,1.2824449,2.0426266,-0.4237274,-0.6240624|PG=CI [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 13:46:03 2011.