Entering Link 1 = C:\G09W\l1.exe PID= 4172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\anti2d.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82802 0.56329 -0.30997 H -1.99918 1.59823 -0.52092 C -0.45725 -0.06844 -0.61577 H -0.01114 0.43339 -1.44887 H -0.58636 -1.1043 -0.85078 C 0.45727 0.06845 0.6157 H 0.58637 1.10431 0.8507 H 0.01116 -0.43337 1.4488 C -2.81753 -0.1916 0.22632 H -2.64637 -1.22654 0.43727 H -3.76995 0.24733 0.43879 C 1.82804 -0.56327 0.30989 H 1.99919 -1.59822 0.52084 C 2.81754 0.19161 -0.22639 H 3.76996 -0.24732 -0.43887 H 2.64639 1.22655 -0.43735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 90.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) -179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(6,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828024 0.563285 -0.309967 2 1 0 -1.999178 1.598228 -0.520919 3 6 0 -0.457254 -0.068438 -0.615772 4 1 0 -0.011143 0.433387 -1.448873 5 1 0 -0.586360 -1.104297 -0.850776 6 6 0 0.457266 0.068450 0.615697 7 1 0 0.586373 1.104309 0.850701 8 1 0 0.011156 -0.433375 1.448798 9 6 0 -2.817527 -0.191597 0.226320 10 1 0 -2.646372 -1.226538 0.437273 11 1 0 -3.769946 0.247327 0.438793 12 6 0 1.828036 -0.563273 0.309892 13 1 0 1.999191 -1.598215 0.520844 14 6 0 2.817540 0.191609 -0.226395 15 1 0 3.769957 -0.247315 -0.438870 16 1 0 2.646385 1.226551 -0.437346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 3.109057 1.540000 2.148263 2.148263 7 H 2.732978 2.968226 2.148263 2.468846 3.024610 8 H 2.732978 3.471114 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 2.640315 10 H 2.105120 3.052261 2.691159 3.641062 2.432625 11 H 2.105120 2.425200 3.490808 4.210284 3.691218 12 C 3.875582 4.473243 2.514809 2.732978 2.732978 13 H 4.473243 5.223932 3.109057 3.471114 2.968226 14 C 4.661157 5.026538 3.308098 3.091012 3.695370 15 H 5.657834 6.057696 4.234691 3.972428 4.458877 16 H 4.525095 4.661157 3.367701 2.952076 4.006797 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 3.308098 3.695370 3.091012 0.000000 10 H 3.367700 4.006796 2.952075 1.070000 0.000000 11 H 4.234692 4.458878 3.972429 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.661157 4.525094 13 H 2.272510 3.067328 2.483995 5.026538 4.661156 14 C 2.509019 2.640315 3.327561 5.666196 5.683830 15 H 3.490808 3.691219 4.210284 6.621218 6.549488 16 H 2.691159 2.432624 3.641061 5.683831 5.898804 11 12 13 14 15 11 H 0.000000 12 C 5.657834 0.000000 13 H 6.057697 1.070000 0.000000 14 C 6.621219 1.355200 2.105120 0.000000 15 H 7.606911 2.105120 2.425200 1.070000 0.000000 16 H 6.549489 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846592 -0.583422 0.068914 2 1 0 2.053432 -1.520366 0.542467 3 6 0 0.455164 -0.316238 -0.534527 4 1 0 0.027299 -1.238989 -0.866733 5 1 0 0.548759 0.352706 -1.364378 6 6 0 -0.455164 0.316238 0.534527 7 1 0 -0.548759 -0.352706 1.364378 8 1 0 -0.027299 1.238989 0.866733 9 6 0 2.809078 0.368136 0.000167 10 1 0 2.602238 1.305081 -0.473384 11 1 0 3.775850 0.182494 0.419440 12 6 0 -1.846592 0.583422 -0.068914 13 1 0 -2.053432 1.520366 -0.542467 14 6 0 -2.809078 -0.368136 -0.000167 15 1 0 -3.775849 -0.182495 -0.419442 16 1 0 -2.602238 -1.305080 0.473386 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781215 1.4814250 1.4308005 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816348620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751967. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600519974 A.U. after 13 cycles Convg = 0.3619D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18588 -10.18587 -10.18009 -10.17989 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.80618 -0.76119 -0.70415 -0.62936 Alpha occ. eigenvalues -- -0.55452 -0.55372 -0.48364 -0.45204 -0.43976 Alpha occ. eigenvalues -- -0.40219 -0.38510 -0.38111 -0.36519 -0.34295 Alpha occ. eigenvalues -- -0.32256 -0.25502 -0.23891 Alpha virt. eigenvalues -- 0.01202 0.02584 0.10600 0.12509 0.13733 Alpha virt. eigenvalues -- 0.14733 0.16586 0.16638 0.19270 0.19717 Alpha virt. eigenvalues -- 0.19947 0.20949 0.24444 0.28973 0.30496 Alpha virt. eigenvalues -- 0.34156 0.36308 0.49246 0.50062 0.53642 Alpha virt. eigenvalues -- 0.54440 0.54760 0.57004 0.59253 0.61636 Alpha virt. eigenvalues -- 0.65577 0.65592 0.67323 0.68355 0.69959 Alpha virt. eigenvalues -- 0.72856 0.76707 0.81394 0.85524 0.86927 Alpha virt. eigenvalues -- 0.87435 0.89398 0.90984 0.91790 0.93950 Alpha virt. eigenvalues -- 0.94963 0.97162 0.98962 0.99249 1.10715 Alpha virt. eigenvalues -- 1.18021 1.23189 1.27358 1.29310 1.38724 Alpha virt. eigenvalues -- 1.39731 1.47535 1.49084 1.57093 1.59563 Alpha virt. eigenvalues -- 1.67917 1.73168 1.75446 1.82296 1.88476 Alpha virt. eigenvalues -- 1.93622 1.97399 2.01763 2.01957 2.06310 Alpha virt. eigenvalues -- 2.09837 2.14568 2.19077 2.24528 2.24546 Alpha virt. eigenvalues -- 2.33610 2.39146 2.40414 2.45225 2.48654 Alpha virt. eigenvalues -- 2.59567 2.67912 2.72608 2.77376 2.81421 Alpha virt. eigenvalues -- 2.85759 4.10931 4.14678 4.19086 4.35280 Alpha virt. eigenvalues -- 4.40088 4.51298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838134 0.369054 0.369634 -0.029316 -0.034024 -0.048155 2 H 0.369054 0.593639 -0.047428 -0.003736 0.004511 0.000603 3 C 0.369634 -0.047428 5.038179 0.368247 0.375099 0.367198 4 H -0.029316 -0.003736 0.368247 0.585207 -0.035498 -0.040057 5 H -0.034024 0.004511 0.375099 -0.035498 0.582276 -0.038740 6 C -0.048155 0.000603 0.367198 -0.040057 -0.038740 5.038179 7 H -0.001454 0.001950 -0.038740 -0.005101 0.006114 0.375099 8 H -0.001812 -0.000073 -0.040057 0.006299 -0.005101 0.368247 9 C 0.673294 -0.047056 -0.036271 0.003966 -0.008870 -0.006823 10 H -0.039169 0.006070 -0.012097 0.000198 0.005649 0.000407 11 H -0.028389 -0.007510 0.004884 -0.000221 0.000081 -0.000037 12 C 0.005791 -0.000116 -0.048155 -0.001812 -0.001454 0.369634 13 H -0.000116 0.000002 0.000603 -0.000073 0.001950 -0.047428 14 C 0.000164 -0.000003 -0.006823 0.004430 -0.000007 -0.036271 15 H 0.000003 0.000000 -0.000037 -0.000144 0.000000 0.004884 16 H -0.000082 0.000004 0.000407 0.000856 0.000073 -0.012097 7 8 9 10 11 12 1 C -0.001454 -0.001812 0.673294 -0.039169 -0.028389 0.005791 2 H 0.001950 -0.000073 -0.047056 0.006070 -0.007510 -0.000116 3 C -0.038740 -0.040057 -0.036271 -0.012097 0.004884 -0.048155 4 H -0.005101 0.006299 0.003966 0.000198 -0.000221 -0.001812 5 H 0.006114 -0.005101 -0.008870 0.005649 0.000081 -0.001454 6 C 0.375099 0.368247 -0.006823 0.000407 -0.000037 0.369634 7 H 0.582276 -0.035498 -0.000007 0.000073 0.000000 -0.034024 8 H -0.035498 0.585207 0.004430 0.000856 -0.000144 -0.029316 9 C -0.000007 0.004430 5.004958 0.373322 0.368764 0.000164 10 H 0.000073 0.000856 0.373322 0.571362 -0.041906 -0.000082 11 H 0.000000 -0.000144 0.368764 -0.041906 0.566516 0.000003 12 C -0.034024 -0.029316 0.000164 -0.000082 0.000003 4.838134 13 H 0.004511 -0.003736 -0.000003 0.000004 0.000000 0.369054 14 C -0.008870 0.003966 -0.000004 0.000000 0.000000 0.673294 15 H 0.000081 -0.000221 0.000000 0.000000 0.000000 -0.028389 16 H 0.005649 0.000198 0.000000 0.000000 0.000000 -0.039169 13 14 15 16 1 C -0.000116 0.000164 0.000003 -0.000082 2 H 0.000002 -0.000003 0.000000 0.000004 3 C 0.000603 -0.006823 -0.000037 0.000407 4 H -0.000073 0.004430 -0.000144 0.000856 5 H 0.001950 -0.000007 0.000000 0.000073 6 C -0.047428 -0.036271 0.004884 -0.012097 7 H 0.004511 -0.008870 0.000081 0.005649 8 H -0.003736 0.003966 -0.000221 0.000198 9 C -0.000003 -0.000004 0.000000 0.000000 10 H 0.000004 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.369054 0.673294 -0.028389 -0.039169 13 H 0.593639 -0.047056 -0.007510 0.006070 14 C -0.047056 5.004958 0.368764 0.373322 15 H -0.007510 0.368764 0.566516 -0.041906 16 H 0.006070 0.373322 -0.041906 0.571362 Mulliken atomic charges: 1 1 C -0.073556 2 H 0.130090 3 C -0.294642 4 H 0.146756 5 H 0.147941 6 C -0.294642 7 H 0.147941 8 H 0.146756 9 C -0.329863 10 H 0.135314 11 H 0.137959 12 C -0.073556 13 H 0.130090 14 C -0.329863 15 H 0.137959 16 H 0.135314 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056534 3 C 0.000055 6 C 0.000055 9 C -0.056590 12 C 0.056534 14 C -0.056590 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 862.1353 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= -38.7187 YY= -35.9114 ZZ= -39.7172 XY= 0.0983 XZ= 1.3762 YZ= -1.9542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6029 YY= 2.2044 ZZ= -1.6014 XY= 0.0983 XZ= 1.3762 YZ= -1.9542 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= -940.6167 YYYY= -117.4516 ZZZZ= -89.2910 XXXY= 2.6507 XXXZ= 30.8337 YYYX= -1.7710 YYYZ= -3.7796 ZZZX= -0.2210 ZZZY= -2.5535 XXYY= -178.5212 XXZZ= -189.5365 YYZZ= -34.3356 XXYZ= -11.2105 YYXZ= 0.6365 ZZXY= -0.0840 N-N= 2.138816348620D+02 E-N=-9.699038715934D+02 KE= 2.323573716924D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006099490 -0.043746911 0.006106936 2 1 0.000842401 0.013222958 -0.002414710 3 6 -0.025145563 0.024724159 0.024242092 4 1 0.009321729 0.005199904 -0.014419433 5 1 -0.001944710 -0.016262375 -0.006021640 6 6 0.025145610 -0.024724158 -0.024242021 7 1 0.001944706 0.016262382 0.006021639 8 1 -0.009321738 -0.005199900 0.014419435 9 6 0.023959150 0.028661311 -0.015927562 10 1 -0.002176073 -0.012424998 0.002845675 11 1 -0.011950701 0.000773117 0.005133002 12 6 0.006099483 0.043746920 -0.006106932 13 1 -0.000842427 -0.013222981 0.002414634 14 6 -0.023959154 -0.028661311 0.015927554 15 1 0.011950722 -0.000773098 -0.005132936 16 1 0.002176054 0.012424980 -0.002845735 ------------------------------------------------------------------- Cartesian Forces: Max 0.043746920 RMS 0.016600047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019800353 RMS 0.007843264 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=-1.34714857D-02 EMin= 2.36824069D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05705442 RMS(Int)= 0.00126973 Iteration 2 RMS(Cart)= 0.00191610 RMS(Int)= 0.00017447 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00017446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01313 0.00000 0.03404 0.03404 2.05604 R2 2.91018 -0.01047 0.00000 -0.03505 -0.03505 2.87513 R3 2.56096 -0.01980 0.00000 -0.03582 -0.03582 2.52514 R4 2.02201 0.01755 0.00000 0.04550 0.04550 2.06751 R5 2.02201 0.01730 0.00000 0.04485 0.04485 2.06686 R6 2.91018 0.00820 0.00000 0.02745 0.02745 2.93763 R7 2.02201 0.01730 0.00000 0.04485 0.04485 2.06686 R8 2.02201 0.01755 0.00000 0.04550 0.04550 2.06751 R9 2.91018 -0.01047 0.00000 -0.03505 -0.03505 2.87513 R10 2.02201 0.01223 0.00000 0.03171 0.03171 2.05371 R11 2.02201 0.01197 0.00000 0.03104 0.03104 2.05304 R12 2.02201 0.01313 0.00000 0.03404 0.03404 2.05604 R13 2.56096 -0.01980 0.00000 -0.03582 -0.03582 2.52514 R14 2.02201 0.01197 0.00000 0.03104 0.03104 2.05304 R15 2.02201 0.01223 0.00000 0.03171 0.03171 2.05371 A1 2.09440 -0.00950 0.00000 -0.04481 -0.04493 2.04947 A2 2.09440 -0.00397 0.00000 -0.01289 -0.01302 2.08138 A3 2.09440 0.01347 0.00000 0.05770 0.05758 2.15198 A4 1.91063 -0.00043 0.00000 0.00920 0.00935 1.91998 A5 1.91063 -0.00337 0.00000 -0.01086 -0.01126 1.89938 A6 1.91063 0.00866 0.00000 0.04474 0.04449 1.95512 A7 1.91063 -0.00036 0.00000 -0.02653 -0.02666 1.88397 A8 1.91063 -0.00409 0.00000 -0.02231 -0.02266 1.88798 A9 1.91063 -0.00040 0.00000 0.00576 0.00551 1.91614 A10 1.91063 -0.00040 0.00000 0.00576 0.00551 1.91614 A11 1.91063 -0.00409 0.00000 -0.02231 -0.02266 1.88798 A12 1.91063 0.00866 0.00000 0.04474 0.04449 1.95512 A13 1.91063 -0.00036 0.00000 -0.02653 -0.02666 1.88397 A14 1.91063 -0.00337 0.00000 -0.01086 -0.01126 1.89938 A15 1.91063 -0.00043 0.00000 0.00920 0.00935 1.91998 A16 2.09440 0.00210 0.00000 0.01212 0.01212 2.10651 A17 2.09440 0.00402 0.00000 0.02315 0.02315 2.11754 A18 2.09440 -0.00612 0.00000 -0.03526 -0.03526 2.05913 A19 2.09440 -0.00950 0.00000 -0.04481 -0.04493 2.04947 A20 2.09440 0.01347 0.00000 0.05770 0.05758 2.15198 A21 2.09440 -0.00397 0.00000 -0.01289 -0.01302 2.08138 A22 2.09440 0.00402 0.00000 0.02315 0.02315 2.11754 A23 2.09440 0.00210 0.00000 0.01212 0.01212 2.10651 A24 2.09440 -0.00612 0.00000 -0.03526 -0.03526 2.05913 D1 -0.52360 -0.00202 0.00000 -0.07266 -0.07276 -0.59635 D2 -2.61799 0.00075 0.00000 -0.03915 -0.03906 -2.65705 D3 1.57080 -0.00199 0.00000 -0.06695 -0.06663 1.50416 D4 2.61799 -0.00126 0.00000 -0.04315 -0.04345 2.57454 D5 0.52360 0.00151 0.00000 -0.00964 -0.00975 0.51385 D6 -1.57080 -0.00124 0.00000 -0.03744 -0.03733 -1.60812 D7 -3.14159 -0.00054 0.00000 -0.00801 -0.00786 3.13373 D8 0.00000 -0.00061 0.00000 -0.00976 -0.00961 -0.00960 D9 0.00000 -0.00130 0.00000 -0.03752 -0.03767 -0.03767 D10 -3.14159 -0.00137 0.00000 -0.03927 -0.03942 3.10217 D11 -1.04720 0.00093 0.00000 0.01762 0.01792 -1.02928 D12 1.04720 -0.00227 0.00000 -0.02501 -0.02464 1.02255 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04720 0.00320 0.00000 0.04263 0.04256 1.08976 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00227 0.00000 0.02501 0.02464 -1.02255 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00320 0.00000 -0.04263 -0.04256 -1.08976 D19 1.04720 -0.00093 0.00000 -0.01762 -0.01792 1.02928 D20 -1.57080 0.00199 0.00000 0.06695 0.06663 -1.50416 D21 1.57080 0.00124 0.00000 0.03744 0.03733 1.60812 D22 2.61799 -0.00075 0.00000 0.03915 0.03906 2.65705 D23 -0.52360 -0.00151 0.00000 0.00964 0.00975 -0.51385 D24 0.52360 0.00202 0.00000 0.07266 0.07276 0.59635 D25 -2.61799 0.00126 0.00000 0.04315 0.04345 -2.57454 D26 -3.14159 0.00137 0.00000 0.03927 0.03942 -3.10217 D27 0.00000 0.00130 0.00000 0.03752 0.03767 0.03767 D28 0.00000 0.00061 0.00000 0.00976 0.00960 0.00961 D29 3.14159 0.00054 0.00000 0.00801 0.00786 -3.13373 Item Value Threshold Converged? Maximum Force 0.019800 0.000450 NO RMS Force 0.007843 0.000300 NO Maximum Displacement 0.212308 0.001800 NO RMS Displacement 0.056285 0.001200 NO Predicted change in Energy=-7.295657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857323 0.515852 -0.299978 2 1 0 -1.995559 1.577815 -0.492054 3 6 0 -0.488928 -0.078113 -0.599185 4 1 0 -0.046728 0.419264 -1.467563 5 1 0 -0.609626 -1.137497 -0.842884 6 6 0 0.488941 0.078125 0.599110 7 1 0 0.609638 1.137510 0.842810 8 1 0 0.046741 -0.419251 1.467488 9 6 0 -2.868749 -0.192441 0.210795 10 1 0 -2.758721 -1.256037 0.405073 11 1 0 -3.822015 0.272693 0.445851 12 6 0 1.857336 -0.515839 0.299903 13 1 0 1.995572 -1.577803 0.491979 14 6 0 2.868762 0.192453 -0.210871 15 1 0 3.822027 -0.272681 -0.445927 16 1 0 2.758733 1.256050 -0.405148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088011 0.000000 3 C 1.521455 2.241319 0.000000 4 H 2.156581 2.468158 1.094077 0.000000 5 H 2.141275 3.068683 1.093733 1.769345 0.000000 6 C 2.550475 3.100395 1.554526 2.162049 2.182644 7 H 2.788964 2.960200 2.182644 2.506894 3.082827 8 H 2.761126 3.463967 2.162049 3.053911 2.506894 9 C 1.336245 2.095296 2.516483 3.339891 2.665898 10 H 2.109314 3.068871 2.747362 3.697067 2.487983 11 H 2.115514 2.432889 3.510645 4.235024 3.737502 12 C 3.901658 4.455939 2.550474 2.761125 2.788964 13 H 4.455939 5.182217 3.100395 3.463967 2.960200 14 C 4.737975 5.065561 3.390881 3.182892 3.777219 15 H 5.735687 6.104980 4.318065 4.060763 4.532662 16 H 4.676209 4.765961 3.516382 3.114410 4.155300 6 7 8 9 10 6 C 0.000000 7 H 1.093733 0.000000 8 H 1.094077 1.769345 0.000000 9 C 3.390881 3.777219 3.182892 0.000000 10 H 3.516382 4.155300 3.114410 1.086778 0.000000 11 H 4.318065 4.532663 4.060763 1.086424 1.862599 12 C 1.521455 2.141275 2.156581 4.737975 4.676209 13 H 2.241319 3.068683 2.468158 5.065561 4.765961 14 C 2.516483 2.665898 3.339891 5.765846 5.843464 15 H 3.510645 3.737502 4.235024 6.723408 6.708012 16 H 2.747362 2.487983 3.697067 5.843464 6.116317 11 12 13 14 15 11 H 0.000000 12 C 5.735687 0.000000 13 H 6.104980 1.088011 0.000000 14 C 6.723408 1.336245 2.095296 0.000000 15 H 7.715185 2.115514 2.432889 1.086424 0.000000 16 H 6.708013 2.109314 3.068871 1.086778 1.862599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870456 -0.552214 0.046804 2 1 0 2.035687 -1.512878 0.530117 3 6 0 0.488505 -0.287372 -0.531899 4 1 0 0.061284 -1.216411 -0.920967 5 1 0 0.583408 0.414751 -1.365127 6 6 0 -0.488506 0.287373 0.531899 7 1 0 -0.583408 -0.414751 1.365127 8 1 0 -0.061284 1.216411 0.920967 9 6 0 2.862459 0.342512 0.016076 10 1 0 2.725379 1.306414 -0.466821 11 1 0 3.826375 0.133006 0.471367 12 6 0 -1.870455 0.552214 -0.046804 13 1 0 -2.035687 1.512878 -0.530117 14 6 0 -2.862459 -0.342512 -0.016076 15 1 0 -3.826374 -0.133006 -0.471367 16 1 0 -2.725379 -1.306414 0.466821 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5566280 1.4300037 1.3897079 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5711529983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608552786 A.U. after 12 cycles Convg = 0.2874D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003338012 -0.007830305 0.000418286 2 1 0.001252732 0.001896034 0.000645445 3 6 -0.007239717 0.007307548 0.005342845 4 1 0.000658623 -0.001067589 -0.002247866 5 1 0.001813868 -0.002054873 -0.000532235 6 6 0.007239707 -0.007307538 -0.005342842 7 1 -0.001813865 0.002054868 0.000532236 8 1 -0.000658618 0.001067587 0.002247863 9 6 0.002883004 0.005066369 -0.002744858 10 1 -0.002124285 -0.001187695 0.000827083 11 1 -0.000914329 -0.001852021 0.000476791 12 6 -0.003338006 0.007830306 -0.000418265 13 1 -0.001252738 -0.001896038 -0.000645465 14 6 -0.002883003 -0.005066370 0.002744857 15 1 0.000914335 0.001852024 -0.000476775 16 1 0.002124279 0.001187692 -0.000827101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830306 RMS 0.003413261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005594158 RMS 0.001674706 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= -8.03D-03 DEPred=-7.30D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6404D-01 Trust test= 1.10D+00 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01236 0.01249 Eigenvalues --- 0.02679 0.02681 0.02681 0.02718 0.04030 Eigenvalues --- 0.04032 0.05236 0.05342 0.09064 0.09080 Eigenvalues --- 0.12688 0.12866 0.14852 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16022 0.20358 0.21978 Eigenvalues --- 0.22001 0.22257 0.27305 0.28519 0.28805 Eigenvalues --- 0.37029 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38642 Eigenvalues --- 0.53930 0.54276 RFO step: Lambda=-2.51241745D-03 EMin= 2.32679314D-03 Quartic linear search produced a step of 0.25767. Iteration 1 RMS(Cart)= 0.10965014 RMS(Int)= 0.00433473 Iteration 2 RMS(Cart)= 0.00553341 RMS(Int)= 0.00007256 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00007212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05604 0.00158 0.00877 -0.00084 0.00793 2.06397 R2 2.87513 -0.00559 -0.00903 -0.01775 -0.02678 2.84835 R3 2.52514 -0.00151 -0.00923 0.00287 -0.00636 2.51877 R4 2.06751 0.00157 0.01172 -0.00291 0.00881 2.07632 R5 2.06686 0.00191 0.01156 -0.00166 0.00990 2.07675 R6 2.93763 -0.00149 0.00707 -0.01131 -0.00424 2.93339 R7 2.06686 0.00191 0.01156 -0.00166 0.00990 2.07675 R8 2.06751 0.00157 0.01172 -0.00291 0.00881 2.07632 R9 2.87513 -0.00559 -0.00903 -0.01775 -0.02678 2.84835 R10 2.05371 0.00110 0.00817 -0.00201 0.00616 2.05988 R11 2.05304 0.00011 0.00800 -0.00514 0.00286 2.05590 R12 2.05604 0.00158 0.00877 -0.00084 0.00793 2.06397 R13 2.52514 -0.00151 -0.00923 0.00287 -0.00636 2.51877 R14 2.05304 0.00011 0.00800 -0.00514 0.00286 2.05590 R15 2.05371 0.00110 0.00817 -0.00201 0.00616 2.05988 A1 2.04947 -0.00315 -0.01158 -0.01167 -0.02328 2.02619 A2 2.08138 -0.00087 -0.00335 -0.00015 -0.00354 2.07784 A3 2.15198 0.00403 0.01484 0.01199 0.02679 2.17877 A4 1.91998 0.00007 0.00241 0.00270 0.00516 1.92514 A5 1.89938 0.00112 -0.00290 0.01865 0.01566 1.91504 A6 1.95512 0.00044 0.01146 -0.00152 0.00984 1.96497 A7 1.88397 -0.00074 -0.00687 -0.01275 -0.01975 1.86422 A8 1.88798 0.00000 -0.00584 0.00212 -0.00389 1.88409 A9 1.91614 -0.00095 0.00142 -0.00993 -0.00872 1.90742 A10 1.91614 -0.00095 0.00142 -0.00993 -0.00872 1.90742 A11 1.88798 0.00000 -0.00584 0.00212 -0.00389 1.88409 A12 1.95512 0.00044 0.01146 -0.00152 0.00984 1.96497 A13 1.88397 -0.00074 -0.00687 -0.01275 -0.01975 1.86422 A14 1.89938 0.00112 -0.00290 0.01865 0.01566 1.91504 A15 1.91998 0.00007 0.00241 0.00270 0.00516 1.92514 A16 2.10651 0.00173 0.00312 0.01096 0.01405 2.12056 A17 2.11754 0.00130 0.00596 0.00561 0.01154 2.12908 A18 2.05913 -0.00303 -0.00909 -0.01655 -0.02566 2.03347 A19 2.04947 -0.00315 -0.01158 -0.01167 -0.02328 2.02619 A20 2.15198 0.00403 0.01484 0.01199 0.02679 2.17877 A21 2.08138 -0.00087 -0.00335 -0.00015 -0.00354 2.07784 A22 2.11754 0.00130 0.00596 0.00561 0.01154 2.12908 A23 2.10651 0.00173 0.00312 0.01096 0.01405 2.12056 A24 2.05913 -0.00303 -0.00909 -0.01655 -0.02566 2.03347 D1 -0.59635 -0.00097 -0.01875 -0.17437 -0.19317 -0.78952 D2 -2.65705 -0.00077 -0.01006 -0.17156 -0.18154 -2.83859 D3 1.50416 -0.00063 -0.01717 -0.17084 -0.18797 1.31620 D4 2.57454 -0.00096 -0.01120 -0.18083 -0.19213 2.38242 D5 0.51385 -0.00076 -0.00251 -0.17802 -0.18050 0.33334 D6 -1.60812 -0.00062 -0.00962 -0.17730 -0.18693 -1.79505 D7 3.13373 -0.00013 -0.00203 -0.00435 -0.00634 3.12739 D8 -0.00960 0.00023 -0.00248 0.01114 0.00870 -0.00090 D9 -0.03767 -0.00017 -0.00971 0.00204 -0.00771 -0.04538 D10 3.10217 0.00019 -0.01016 0.01753 0.00734 3.10951 D11 -1.02928 0.00105 0.00462 0.01577 0.02039 -1.00889 D12 1.02255 -0.00037 -0.00635 -0.00385 -0.01008 1.01248 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08976 0.00142 0.01097 0.01962 0.03047 1.12023 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02255 0.00037 0.00635 0.00385 0.01008 -1.01248 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.08976 -0.00142 -0.01097 -0.01962 -0.03047 -1.12023 D19 1.02928 -0.00105 -0.00462 -0.01577 -0.02039 1.00889 D20 -1.50416 0.00063 0.01717 0.17084 0.18797 -1.31620 D21 1.60812 0.00062 0.00962 0.17730 0.18693 1.79505 D22 2.65705 0.00077 0.01006 0.17156 0.18154 2.83859 D23 -0.51385 0.00076 0.00251 0.17802 0.18050 -0.33334 D24 0.59635 0.00097 0.01875 0.17437 0.19317 0.78952 D25 -2.57454 0.00096 0.01120 0.18083 0.19213 -2.38242 D26 -3.10217 -0.00019 0.01016 -0.01753 -0.00734 -3.10951 D27 0.03767 0.00017 0.00971 -0.00204 0.00771 0.04538 D28 0.00961 -0.00023 0.00247 -0.01114 -0.00870 0.00090 D29 -3.13373 0.00013 0.00202 0.00435 0.00634 -3.12739 Item Value Threshold Converged? Maximum Force 0.005594 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.269706 0.001800 NO RMS Displacement 0.109359 0.001200 NO Predicted change in Energy=-1.954589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866064 0.480790 -0.243920 2 1 0 -1.942764 1.565190 -0.349331 3 6 0 -0.521825 -0.122685 -0.561317 4 1 0 -0.123451 0.302447 -1.492871 5 1 0 -0.630229 -1.203801 -0.726157 6 6 0 0.521838 0.122698 0.561242 7 1 0 0.630242 1.203813 0.726082 8 1 0 0.123463 -0.302435 1.492797 9 6 0 -2.927992 -0.205168 0.178376 10 1 0 -2.899806 -1.289576 0.285376 11 1 0 -3.869403 0.282543 0.422282 12 6 0 1.866076 -0.480778 0.243845 13 1 0 1.942777 -1.565178 0.349256 14 6 0 2.928004 0.205180 -0.178451 15 1 0 3.869416 -0.282531 -0.422357 16 1 0 2.899819 1.289588 -0.285452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092208 0.000000 3 C 1.507283 2.216513 0.000000 4 H 2.151368 2.492409 1.098742 0.000000 5 H 2.144222 3.087403 1.098970 1.764500 0.000000 6 C 2.545307 2.997364 1.552283 2.160576 2.178131 7 H 2.774024 2.812022 2.178131 2.510830 3.081297 8 H 2.754604 3.339275 2.160576 3.056315 2.510830 9 C 1.332878 2.093636 2.518648 3.303966 2.663674 10 H 2.117304 3.077088 2.780885 3.661264 2.486270 11 H 2.120494 2.439776 3.512543 4.207181 3.744380 12 C 3.884764 4.364070 2.545307 2.754604 2.774023 13 H 4.364070 5.038319 2.997364 3.339275 2.812022 14 C 4.802430 5.059962 3.486460 3.323935 3.866036 15 H 5.788801 6.099249 4.396346 4.175067 4.603025 16 H 4.834203 4.850840 3.711909 3.401833 4.344243 6 7 8 9 10 6 C 0.000000 7 H 1.098970 0.000000 8 H 1.098742 1.764500 0.000000 9 C 3.486460 3.866036 3.323935 0.000000 10 H 3.711909 4.344244 3.401834 1.090039 0.000000 11 H 4.396346 4.603025 4.175067 1.087938 1.852139 12 C 1.507283 2.144222 2.151368 4.802430 4.834203 13 H 2.216513 3.087403 2.492410 5.059962 4.850840 14 C 2.518648 2.663674 3.303966 5.881190 6.034302 15 H 3.512543 3.744380 4.207181 6.824340 6.880218 16 H 2.780885 2.486270 3.661264 6.034302 6.372879 11 12 13 14 15 11 H 0.000000 12 C 5.788801 0.000000 13 H 6.099249 1.092208 0.000000 14 C 6.824340 1.332878 2.093636 0.000000 15 H 7.805257 2.120494 2.439776 1.087938 0.000000 16 H 6.880218 2.117304 3.077088 1.090039 1.852139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871975 0.515445 -0.053614 2 1 0 -1.961242 1.561581 0.247298 3 6 0 -0.521702 0.086528 -0.568098 4 1 0 -0.130346 0.829174 -1.277006 5 1 0 -0.618191 -0.859211 -1.119461 6 6 0 0.521702 -0.086528 0.568098 7 1 0 0.618191 0.859211 1.119461 8 1 0 0.130346 -0.829174 1.277007 9 6 0 -2.925055 -0.289866 0.084441 10 1 0 -2.884296 -1.337149 -0.215094 11 1 0 -3.871382 0.063067 0.488807 12 6 0 1.871975 -0.515445 0.053614 13 1 0 1.961242 -1.561581 -0.247298 14 6 0 2.925055 0.289866 -0.084441 15 1 0 3.871382 -0.063067 -0.488807 16 1 0 2.884296 1.337149 0.215094 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6700000 1.3816762 1.3594720 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1171092507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610761752 A.U. after 14 cycles Convg = 0.3587D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765972 0.000581571 -0.000391155 2 1 0.000458502 -0.000380524 0.001093589 3 6 -0.000106267 -0.001015166 -0.000252031 4 1 -0.000714839 -0.000472370 -0.000029994 5 1 0.000208256 0.000632482 0.000423855 6 6 0.000106257 0.001015169 0.000252024 7 1 -0.000208255 -0.000632484 -0.000423855 8 1 0.000714841 0.000472369 0.000029994 9 6 -0.001663789 -0.001052997 -0.000576516 10 1 -0.000131737 0.000927940 0.000307637 11 1 0.000602161 -0.000393407 -0.000263681 12 6 -0.001765969 -0.000581572 0.000391151 13 1 -0.000458499 0.000380526 -0.001093578 14 6 0.001663788 0.001052996 0.000576513 15 1 -0.000602163 0.000393406 0.000263675 16 1 0.000131741 -0.000927939 -0.000307627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765972 RMS 0.000747039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001051212 RMS 0.000486169 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= -2.21D-03 DEPred=-1.95D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 6.57D-01 DXNew= 8.4853D-01 1.9712D+00 Trust test= 1.13D+00 RLast= 6.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00237 0.00237 0.01248 0.01261 Eigenvalues --- 0.02681 0.02682 0.02707 0.02715 0.03911 Eigenvalues --- 0.03931 0.05330 0.05357 0.09172 0.09319 Eigenvalues --- 0.12773 0.12955 0.15060 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16023 0.20153 0.21947 Eigenvalues --- 0.22001 0.22267 0.27196 0.28519 0.28827 Eigenvalues --- 0.37104 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37298 0.39313 Eigenvalues --- 0.53930 0.54793 RFO step: Lambda=-7.32646297D-04 EMin= 1.72289852D-03 Quartic linear search produced a step of 0.60236. Iteration 1 RMS(Cart)= 0.10954803 RMS(Int)= 0.00944158 Iteration 2 RMS(Cart)= 0.01212621 RMS(Int)= 0.00006410 Iteration 3 RMS(Cart)= 0.00008469 RMS(Int)= 0.00003023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06397 -0.00052 0.00478 -0.00408 0.00070 2.06467 R2 2.84835 -0.00101 -0.01613 0.00554 -0.01059 2.83776 R3 2.51877 0.00105 -0.00383 0.00411 0.00028 2.51905 R4 2.07632 -0.00042 0.00531 -0.00350 0.00181 2.07813 R5 2.07675 -0.00071 0.00596 -0.00522 0.00074 2.07749 R6 2.93339 -0.00032 -0.00255 0.00178 -0.00077 2.93262 R7 2.07675 -0.00071 0.00596 -0.00522 0.00074 2.07749 R8 2.07632 -0.00042 0.00531 -0.00350 0.00181 2.07813 R9 2.84835 -0.00101 -0.01613 0.00554 -0.01059 2.83776 R10 2.05988 -0.00089 0.00371 -0.00488 -0.00117 2.05871 R11 2.05590 -0.00076 0.00172 -0.00281 -0.00108 2.05482 R12 2.06397 -0.00052 0.00478 -0.00408 0.00070 2.06467 R13 2.51877 0.00105 -0.00383 0.00411 0.00028 2.51905 R14 2.05590 -0.00076 0.00172 -0.00281 -0.00108 2.05482 R15 2.05988 -0.00089 0.00371 -0.00488 -0.00117 2.05871 A1 2.02619 -0.00041 -0.01402 0.00562 -0.00841 2.01779 A2 2.07784 -0.00018 -0.00213 -0.00002 -0.00215 2.07569 A3 2.17877 0.00059 0.01614 -0.00569 0.01045 2.18921 A4 1.92514 -0.00014 0.00311 -0.00720 -0.00408 1.92106 A5 1.91504 0.00027 0.00943 -0.00422 0.00522 1.92026 A6 1.96497 -0.00058 0.00593 -0.00633 -0.00044 1.96453 A7 1.86422 -0.00015 -0.01190 0.00727 -0.00468 1.85954 A8 1.88409 0.00036 -0.00234 0.00240 0.00000 1.88408 A9 1.90742 0.00026 -0.00525 0.00903 0.00368 1.91110 A10 1.90742 0.00026 -0.00525 0.00903 0.00368 1.91110 A11 1.88409 0.00036 -0.00234 0.00240 0.00000 1.88408 A12 1.96497 -0.00058 0.00593 -0.00633 -0.00044 1.96453 A13 1.86422 -0.00015 -0.01190 0.00727 -0.00468 1.85954 A14 1.91504 0.00027 0.00943 -0.00422 0.00522 1.92026 A15 1.92514 -0.00014 0.00311 -0.00720 -0.00408 1.92106 A16 2.12056 0.00027 0.00846 -0.00345 0.00498 2.12554 A17 2.12908 -0.00008 0.00695 -0.00498 0.00194 2.13102 A18 2.03347 -0.00019 -0.01546 0.00864 -0.00685 2.02662 A19 2.02619 -0.00041 -0.01402 0.00562 -0.00841 2.01779 A20 2.17877 0.00059 0.01614 -0.00569 0.01045 2.18921 A21 2.07784 -0.00018 -0.00213 -0.00002 -0.00215 2.07569 A22 2.12908 -0.00008 0.00695 -0.00498 0.00194 2.13102 A23 2.12056 0.00027 0.00846 -0.00345 0.00498 2.12554 A24 2.03347 -0.00019 -0.01546 0.00864 -0.00685 2.02662 D1 -0.78952 -0.00058 -0.11636 -0.10571 -0.22209 -1.01161 D2 -2.83859 -0.00049 -0.10935 -0.10776 -0.21707 -3.05566 D3 1.31620 -0.00061 -0.11322 -0.11199 -0.22524 1.09096 D4 2.38242 -0.00058 -0.11573 -0.10220 -0.21796 2.16446 D5 0.33334 -0.00048 -0.10873 -0.10425 -0.21294 0.12041 D6 -1.79505 -0.00061 -0.11260 -0.10848 -0.22111 -2.01616 D7 3.12739 0.00030 -0.00382 0.01982 0.01600 -3.13979 D8 -0.00090 0.00010 0.00524 0.00077 0.00602 0.00511 D9 -0.04538 0.00029 -0.00464 0.01630 0.01166 -0.03372 D10 3.10951 0.00009 0.00442 -0.00275 0.00167 3.11118 D11 -1.00889 0.00014 0.01228 -0.00323 0.00901 -0.99988 D12 1.01248 0.00030 -0.00607 0.01146 0.00541 1.01789 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.12023 -0.00016 0.01835 -0.01469 0.00360 1.12383 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01248 -0.00030 0.00607 -0.01146 -0.00541 -1.01789 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.12023 0.00016 -0.01835 0.01469 -0.00360 -1.12383 D19 1.00889 -0.00014 -0.01228 0.00323 -0.00901 0.99988 D20 -1.31620 0.00061 0.11322 0.11199 0.22524 -1.09096 D21 1.79505 0.00061 0.11260 0.10848 0.22111 2.01616 D22 2.83859 0.00049 0.10935 0.10776 0.21707 3.05566 D23 -0.33334 0.00048 0.10873 0.10425 0.21294 -0.12041 D24 0.78952 0.00058 0.11636 0.10571 0.22209 1.01161 D25 -2.38242 0.00058 0.11573 0.10220 0.21796 -2.16446 D26 -3.10951 -0.00009 -0.00442 0.00275 -0.00167 -3.11118 D27 0.04538 -0.00029 0.00464 -0.01630 -0.01166 0.03372 D28 0.00090 -0.00010 -0.00524 -0.00077 -0.00601 -0.00511 D29 -3.12739 -0.00030 0.00382 -0.01982 -0.01600 3.13979 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.323217 0.001800 NO RMS Displacement 0.119982 0.001200 NO Predicted change in Energy=-1.025462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875199 0.448430 -0.183525 2 1 0 -1.893849 1.540837 -0.178293 3 6 0 -0.551098 -0.176572 -0.516935 4 1 0 -0.210749 0.165043 -1.505269 5 1 0 -0.656310 -1.268926 -0.582421 6 6 0 0.551111 0.176585 0.516860 7 1 0 0.656323 1.268939 0.582346 8 1 0 0.210761 -0.165030 1.505194 9 6 0 -2.985746 -0.216953 0.134126 10 1 0 -3.018900 -1.305810 0.145441 11 1 0 -3.910494 0.292807 0.393638 12 6 0 1.875212 -0.448418 0.183450 13 1 0 1.893862 -1.540824 0.178217 14 6 0 2.985758 0.216966 -0.134201 15 1 0 3.910507 -0.292794 -0.393712 16 1 0 3.018913 1.305822 -0.145516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092578 0.000000 3 C 1.501677 2.206163 0.000000 4 H 2.144227 2.546861 1.099702 0.000000 5 H 2.143390 3.096707 1.099361 1.762510 0.000000 6 C 2.539964 2.884831 1.551875 2.160918 2.180777 7 H 2.769187 2.675047 2.180777 2.515659 3.085522 8 H 2.753060 3.189592 2.160918 3.057697 2.515659 9 C 1.333024 2.092766 2.520520 3.245635 2.654498 10 H 2.119818 3.077977 2.793558 3.574068 2.472443 11 H 2.121265 2.439578 3.512122 4.160563 3.739173 12 C 3.873575 4.277127 2.539964 2.753060 2.769187 13 H 4.277126 4.895967 2.884831 3.189592 2.675047 14 C 4.866715 5.056199 3.579206 3.478532 3.958969 15 H 5.836779 6.090908 4.464819 4.293009 4.673785 16 H 4.968792 4.918489 3.883352 3.685244 4.508601 6 7 8 9 10 6 C 0.000000 7 H 1.099361 0.000000 8 H 1.099702 1.762510 0.000000 9 C 3.579205 3.958969 3.478532 0.000000 10 H 3.883352 4.508600 3.685243 1.089420 0.000000 11 H 4.464819 4.673785 4.293009 1.087364 1.847191 12 C 1.501677 2.143390 2.144227 4.866715 4.968792 13 H 2.206163 3.096707 2.546861 5.056199 4.918489 14 C 2.520520 2.654498 3.245635 5.993259 6.201046 15 H 3.512122 3.739173 4.160563 6.916840 7.023786 16 H 2.793558 2.472443 3.574068 6.201046 6.584866 11 12 13 14 15 11 H 0.000000 12 C 5.836779 0.000000 13 H 6.090908 1.092578 0.000000 14 C 6.916840 1.333024 2.092766 0.000000 15 H 7.882316 2.121265 2.439578 1.087364 0.000000 16 H 7.023786 2.119818 3.077977 1.089420 1.847191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875501 -0.449105 0.178743 2 1 0 -1.892979 -1.541540 0.181401 3 6 0 -0.553497 0.179746 0.513236 4 1 0 -0.217021 -0.154285 1.505482 5 1 0 -0.660137 1.272434 0.570302 6 6 0 0.553497 -0.179746 -0.513236 7 1 0 0.660137 -1.272434 -0.570302 8 1 0 0.217021 0.154285 -1.505482 9 6 0 -2.985377 0.212742 -0.148496 10 1 0 -3.019628 1.301451 -0.167896 11 1 0 -3.908470 -0.299897 -0.408229 12 6 0 1.875501 0.449105 -0.178743 13 1 0 1.892979 1.541540 -0.181401 14 6 0 2.985377 -0.212742 0.148496 15 1 0 3.908470 0.299897 0.408229 16 1 0 3.019628 -1.301451 0.167896 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9513021 1.3428989 1.3248539 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6446589053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611626449 A.U. after 14 cycles Convg = 0.2253D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228530 0.001473966 0.001218041 2 1 -0.000101692 -0.000423770 -0.000026937 3 6 0.002229232 -0.001327155 -0.000685750 4 1 -0.000313223 0.000060760 0.000001025 5 1 -0.000187282 0.000881146 0.000364361 6 6 -0.002229231 0.001327154 0.000685746 7 1 0.000187283 -0.000881145 -0.000364362 8 1 0.000313222 -0.000060761 -0.000001024 9 6 -0.001248407 -0.001284038 0.000104805 10 1 0.000500555 0.000494388 0.000065799 11 1 0.000392035 0.000319169 -0.000566641 12 6 0.000228532 -0.001473966 -0.001218032 13 1 0.000101691 0.000423770 0.000026934 14 6 0.001248408 0.001284038 -0.000104800 15 1 -0.000392037 -0.000319170 0.000566636 16 1 -0.000500556 -0.000494388 -0.000065802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229232 RMS 0.000827657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001114084 RMS 0.000387311 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= -8.65D-04 DEPred=-1.03D-03 R= 8.43D-01 SS= 1.41D+00 RLast= 7.61D-01 DXNew= 1.4270D+00 2.2844D+00 Trust test= 8.43D-01 RLast= 7.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00215 0.00237 0.00237 0.01252 0.01311 Eigenvalues --- 0.02681 0.02681 0.02684 0.02734 0.03918 Eigenvalues --- 0.03928 0.05323 0.05361 0.09181 0.09302 Eigenvalues --- 0.12779 0.12962 0.15333 0.15994 0.16000 Eigenvalues --- 0.16000 0.16011 0.16016 0.20283 0.21936 Eigenvalues --- 0.22002 0.22239 0.27479 0.28519 0.28881 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37271 0.38928 Eigenvalues --- 0.53930 0.54589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.90932001D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11082 -0.11082 Iteration 1 RMS(Cart)= 0.02672018 RMS(Int)= 0.00026092 Iteration 2 RMS(Cart)= 0.00042733 RMS(Int)= 0.00003371 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06467 -0.00042 0.00008 -0.00095 -0.00087 2.06380 R2 2.83776 0.00103 -0.00117 0.00449 0.00332 2.84107 R3 2.51905 0.00044 0.00003 0.00052 0.00055 2.51960 R4 2.07813 -0.00008 0.00020 0.00014 0.00034 2.07848 R5 2.07749 -0.00088 0.00008 -0.00221 -0.00213 2.07537 R6 2.93262 -0.00111 -0.00009 -0.00386 -0.00395 2.92867 R7 2.07749 -0.00088 0.00008 -0.00221 -0.00213 2.07537 R8 2.07813 -0.00008 0.00020 0.00014 0.00034 2.07848 R9 2.83776 0.00103 -0.00117 0.00449 0.00332 2.84107 R10 2.05871 -0.00051 -0.00013 -0.00111 -0.00124 2.05746 R11 2.05482 -0.00032 -0.00012 -0.00051 -0.00063 2.05419 R12 2.06467 -0.00042 0.00008 -0.00095 -0.00087 2.06380 R13 2.51905 0.00044 0.00003 0.00052 0.00055 2.51960 R14 2.05482 -0.00032 -0.00012 -0.00051 -0.00063 2.05419 R15 2.05871 -0.00051 -0.00013 -0.00111 -0.00124 2.05746 A1 2.01779 0.00032 -0.00093 0.00218 0.00114 2.01892 A2 2.07569 0.00010 -0.00024 0.00065 0.00029 2.07598 A3 2.18921 -0.00040 0.00116 -0.00199 -0.00095 2.18826 A4 1.92106 -0.00014 -0.00045 -0.00085 -0.00130 1.91976 A5 1.92026 -0.00017 0.00058 -0.00393 -0.00335 1.91690 A6 1.96453 -0.00007 -0.00005 -0.00033 -0.00038 1.96414 A7 1.85954 0.00010 -0.00052 0.00243 0.00191 1.86145 A8 1.88408 0.00022 0.00000 0.00285 0.00284 1.88693 A9 1.91110 0.00007 0.00041 0.00012 0.00052 1.91162 A10 1.91110 0.00007 0.00041 0.00012 0.00052 1.91162 A11 1.88408 0.00022 0.00000 0.00285 0.00284 1.88693 A12 1.96453 -0.00007 -0.00005 -0.00033 -0.00038 1.96414 A13 1.85954 0.00010 -0.00052 0.00243 0.00191 1.86145 A14 1.92026 -0.00017 0.00058 -0.00393 -0.00335 1.91690 A15 1.92106 -0.00014 -0.00045 -0.00085 -0.00130 1.91976 A16 2.12554 -0.00025 0.00055 -0.00202 -0.00148 2.12406 A17 2.13102 -0.00042 0.00021 -0.00284 -0.00264 2.12839 A18 2.02662 0.00067 -0.00076 0.00484 0.00407 2.03069 A19 2.01779 0.00032 -0.00093 0.00218 0.00114 2.01892 A20 2.18921 -0.00040 0.00116 -0.00199 -0.00095 2.18826 A21 2.07569 0.00010 -0.00024 0.00065 0.00029 2.07598 A22 2.13102 -0.00042 0.00021 -0.00284 -0.00264 2.12839 A23 2.12554 -0.00025 0.00055 -0.00202 -0.00148 2.12406 A24 2.02662 0.00067 -0.00076 0.00484 0.00407 2.03069 D1 -1.01161 0.00003 -0.02461 -0.00632 -0.03092 -1.04253 D2 -3.05566 0.00009 -0.02405 -0.00643 -0.03048 -3.08614 D3 1.09096 0.00017 -0.02496 -0.00351 -0.02847 1.06249 D4 2.16446 -0.00031 -0.02415 -0.03515 -0.05931 2.10515 D5 0.12041 -0.00026 -0.02360 -0.03527 -0.05886 0.06154 D6 -2.01616 -0.00017 -0.02450 -0.03234 -0.05685 -2.07300 D7 -3.13979 0.00000 0.00177 -0.00917 -0.00739 3.13600 D8 0.00511 0.00020 0.00067 -0.00055 0.00012 0.00523 D9 -0.03372 0.00035 0.00129 0.02056 0.02185 -0.01187 D10 3.11118 0.00055 0.00019 0.02918 0.02936 3.14055 D11 -0.99988 -0.00021 0.00100 -0.00519 -0.00419 -1.00406 D12 1.01789 0.00007 0.00060 -0.00068 -0.00008 1.01780 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.12383 -0.00028 0.00040 -0.00450 -0.00411 1.11973 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01789 -0.00007 -0.00060 0.00068 0.00008 -1.01780 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.12383 0.00028 -0.00040 0.00450 0.00411 -1.11973 D19 0.99988 0.00021 -0.00100 0.00519 0.00419 1.00406 D20 -1.09096 -0.00017 0.02496 0.00351 0.02847 -1.06249 D21 2.01616 0.00017 0.02450 0.03234 0.05685 2.07300 D22 3.05566 -0.00009 0.02405 0.00643 0.03048 3.08614 D23 -0.12041 0.00026 0.02360 0.03526 0.05886 -0.06154 D24 1.01161 -0.00003 0.02461 0.00632 0.03092 1.04253 D25 -2.16446 0.00031 0.02415 0.03515 0.05931 -2.10515 D26 -3.11118 -0.00055 -0.00019 -0.02918 -0.02936 -3.14055 D27 0.03372 -0.00035 -0.00129 -0.02056 -0.02185 0.01187 D28 -0.00511 -0.00020 -0.00067 0.00055 -0.00012 -0.00523 D29 3.13979 0.00000 -0.00177 0.00917 0.00739 -3.13600 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.066839 0.001800 NO RMS Displacement 0.026659 0.001200 NO Predicted change in Energy=-7.691538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879030 0.444783 -0.158813 2 1 0 -1.892843 1.536696 -0.142923 3 6 0 -0.558353 -0.185006 -0.504481 4 1 0 -0.236949 0.140253 -1.504806 5 1 0 -0.666441 -1.277034 -0.548236 6 6 0 0.558365 0.185018 0.504406 7 1 0 0.666453 1.277046 0.548161 8 1 0 0.236961 -0.140241 1.504731 9 6 0 -2.999332 -0.218963 0.127701 10 1 0 -3.037503 -1.307031 0.120138 11 1 0 -3.925812 0.294636 0.371590 12 6 0 1.879042 -0.444770 0.158738 13 1 0 1.892855 -1.536683 0.142848 14 6 0 2.999345 0.218975 -0.127776 15 1 0 3.925824 -0.294624 -0.371665 16 1 0 3.037516 1.307043 -0.120213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092116 0.000000 3 C 1.503432 2.208131 0.000000 4 H 2.144963 2.558664 1.099883 0.000000 5 H 2.141652 3.096032 1.098236 1.763006 0.000000 6 C 2.539337 2.873063 1.549784 2.161357 2.178486 7 H 2.769830 2.663646 2.178486 2.514579 3.082534 8 H 2.754460 3.172214 2.161357 3.059506 2.514579 9 C 1.333314 2.092819 2.521743 3.228757 2.649299 10 H 2.118661 3.076724 2.792002 3.546573 2.463648 11 H 2.119714 2.437293 3.512455 4.141546 3.733594 12 C 3.874952 4.271337 2.539337 2.754460 2.769830 13 H 4.271337 4.884550 2.873063 3.172214 2.663646 14 C 4.883696 5.066568 3.600322 3.517955 3.981559 15 H 5.855626 6.104338 4.487483 4.336105 4.699490 16 H 4.991734 4.935756 3.912051 3.741740 4.536513 6 7 8 9 10 6 C 0.000000 7 H 1.098236 0.000000 8 H 1.099883 1.763006 0.000000 9 C 3.600322 3.981559 3.517955 0.000000 10 H 3.912051 4.536513 3.741740 1.088764 0.000000 11 H 4.487483 4.699490 4.336105 1.087028 1.848691 12 C 1.503432 2.141652 2.144963 4.883696 4.991734 13 H 2.208131 3.096032 2.558664 5.066568 4.935756 14 C 2.521743 2.649299 3.228757 6.020065 6.231668 15 H 3.512455 3.733594 4.141546 6.943550 7.053706 16 H 2.792002 2.463648 3.546573 6.231668 6.617931 11 12 13 14 15 11 H 0.000000 12 C 5.855626 0.000000 13 H 6.104338 1.092116 0.000000 14 C 6.943550 1.333314 2.092819 0.000000 15 H 7.908720 2.119714 2.437293 1.087028 0.000000 16 H 7.053706 2.118661 3.076724 1.088764 1.848691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878349 -0.439382 0.180450 2 1 0 -1.889116 -1.530147 0.233663 3 6 0 -0.560605 0.214917 0.489888 4 1 0 -0.241773 -0.045430 1.509843 5 1 0 -0.671834 1.307201 0.464077 6 6 0 0.560605 -0.214917 -0.489888 7 1 0 0.671834 -1.307201 -0.464077 8 1 0 0.241773 0.045430 -1.509843 9 6 0 -2.999467 0.201590 -0.151175 10 1 0 -3.040644 1.287838 -0.212625 11 1 0 -3.923688 -0.329148 -0.365101 12 6 0 1.878349 0.439382 -0.180450 13 1 0 1.889116 1.530147 -0.233662 14 6 0 2.999467 -0.201590 0.151175 15 1 0 3.923688 0.329148 0.365101 16 1 0 3.040644 -1.287838 0.212625 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2916870 1.3347807 1.3144209 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4856920794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698848 A.U. after 10 cycles Convg = 0.5136D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371583 0.000558161 -0.000834624 2 1 0.000051900 -0.000134093 0.000240372 3 6 0.000915327 -0.000261024 0.000779660 4 1 -0.000329015 0.000092370 0.000122995 5 1 -0.000111712 0.000184081 -0.000003658 6 6 -0.000915325 0.000261024 -0.000779658 7 1 0.000111711 -0.000184081 0.000003658 8 1 0.000329014 -0.000092369 -0.000122995 9 6 -0.000447843 -0.000458956 -0.000132649 10 1 0.000191933 0.000122301 0.000111738 11 1 0.000225655 0.000110324 0.000117494 12 6 0.000371581 -0.000558162 0.000834615 13 1 -0.000051898 0.000134092 -0.000240366 14 6 0.000447842 0.000458956 0.000132644 15 1 -0.000225655 -0.000110324 -0.000117494 16 1 -0.000191932 -0.000122301 -0.000111734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915327 RMS 0.000381158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000468835 RMS 0.000183182 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= -7.24D-05 DEPred=-7.69D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4000D+00 5.0943D-01 Trust test= 9.41D-01 RLast= 1.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00237 0.01249 0.01602 Eigenvalues --- 0.02582 0.02681 0.02682 0.03079 0.03925 Eigenvalues --- 0.04049 0.05297 0.05319 0.09060 0.09182 Eigenvalues --- 0.12774 0.12973 0.14362 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.19970 0.21939 Eigenvalues --- 0.22000 0.22634 0.26851 0.28519 0.28578 Eigenvalues --- 0.37073 0.37169 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37253 0.38580 Eigenvalues --- 0.53930 0.54442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.81108089D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85693 0.17296 -0.02989 Iteration 1 RMS(Cart)= 0.00197530 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06380 -0.00013 0.00015 -0.00070 -0.00055 2.06325 R2 2.84107 0.00028 -0.00079 0.00245 0.00166 2.84273 R3 2.51960 0.00016 -0.00007 0.00052 0.00045 2.52004 R4 2.07848 -0.00018 0.00001 -0.00059 -0.00058 2.07790 R5 2.07537 -0.00017 0.00033 -0.00119 -0.00087 2.07450 R6 2.92867 -0.00041 0.00054 -0.00247 -0.00193 2.92674 R7 2.07537 -0.00017 0.00033 -0.00119 -0.00087 2.07450 R8 2.07848 -0.00018 0.00001 -0.00059 -0.00058 2.07790 R9 2.84107 0.00028 -0.00079 0.00245 0.00166 2.84273 R10 2.05746 -0.00013 0.00014 -0.00068 -0.00054 2.05692 R11 2.05419 -0.00011 0.00006 -0.00049 -0.00044 2.05375 R12 2.06380 -0.00013 0.00015 -0.00070 -0.00055 2.06325 R13 2.51960 0.00016 -0.00007 0.00052 0.00045 2.52004 R14 2.05419 -0.00011 0.00006 -0.00049 -0.00044 2.05375 R15 2.05746 -0.00013 0.00014 -0.00068 -0.00054 2.05692 A1 2.01892 0.00013 -0.00041 0.00139 0.00098 2.01990 A2 2.07598 0.00011 -0.00011 0.00058 0.00047 2.07646 A3 2.18826 -0.00024 0.00045 -0.00199 -0.00153 2.18673 A4 1.91976 -0.00038 0.00006 -0.00308 -0.00301 1.91675 A5 1.91690 -0.00019 0.00064 -0.00189 -0.00125 1.91565 A6 1.96414 0.00047 0.00004 0.00166 0.00170 1.96584 A7 1.86145 0.00009 -0.00041 0.00106 0.00064 1.86209 A8 1.88693 0.00005 -0.00041 0.00159 0.00119 1.88812 A9 1.91162 -0.00005 0.00004 0.00069 0.00072 1.91234 A10 1.91162 -0.00005 0.00004 0.00069 0.00072 1.91234 A11 1.88693 0.00005 -0.00041 0.00159 0.00119 1.88812 A12 1.96414 0.00047 0.00004 0.00166 0.00170 1.96584 A13 1.86145 0.00009 -0.00041 0.00106 0.00064 1.86209 A14 1.91690 -0.00019 0.00064 -0.00189 -0.00125 1.91565 A15 1.91976 -0.00038 0.00006 -0.00308 -0.00301 1.91675 A16 2.12406 -0.00008 0.00036 -0.00110 -0.00075 2.12331 A17 2.12839 -0.00015 0.00044 -0.00169 -0.00126 2.12713 A18 2.03069 0.00023 -0.00079 0.00285 0.00205 2.03275 A19 2.01892 0.00013 -0.00041 0.00139 0.00098 2.01990 A20 2.18826 -0.00024 0.00045 -0.00199 -0.00153 2.18673 A21 2.07598 0.00011 -0.00011 0.00058 0.00047 2.07646 A22 2.12839 -0.00015 0.00044 -0.00169 -0.00126 2.12713 A23 2.12406 -0.00008 0.00036 -0.00110 -0.00075 2.12331 A24 2.03069 0.00023 -0.00079 0.00285 0.00205 2.03275 D1 -1.04253 -0.00021 -0.00221 -0.00589 -0.00810 -1.05063 D2 -3.08614 0.00002 -0.00213 -0.00424 -0.00637 -3.09251 D3 1.06249 -0.00010 -0.00266 -0.00490 -0.00756 1.05493 D4 2.10515 -0.00002 0.00197 -0.00117 0.00080 2.10596 D5 0.06154 0.00021 0.00206 0.00048 0.00253 0.06408 D6 -2.07300 0.00009 0.00152 -0.00019 0.00134 -2.07166 D7 3.13600 0.00023 0.00154 0.00789 0.00942 -3.13776 D8 0.00523 -0.00005 0.00016 0.00163 0.00179 0.00703 D9 -0.01187 0.00004 -0.00278 0.00303 0.00026 -0.01161 D10 3.14055 -0.00025 -0.00415 -0.00322 -0.00737 3.13318 D11 -1.00406 0.00004 0.00087 -0.00079 0.00008 -1.00399 D12 1.01780 0.00014 0.00017 0.00171 0.00189 1.01969 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11973 -0.00010 0.00070 -0.00250 -0.00181 1.11792 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01780 -0.00014 -0.00017 -0.00171 -0.00189 -1.01969 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11973 0.00010 -0.00070 0.00250 0.00181 -1.11792 D19 1.00406 -0.00004 -0.00087 0.00079 -0.00008 1.00399 D20 -1.06249 0.00010 0.00266 0.00490 0.00756 -1.05493 D21 2.07300 -0.00009 -0.00152 0.00019 -0.00134 2.07166 D22 3.08614 -0.00002 0.00213 0.00424 0.00637 3.09251 D23 -0.06154 -0.00021 -0.00206 -0.00048 -0.00253 -0.06408 D24 1.04253 0.00021 0.00221 0.00589 0.00810 1.05063 D25 -2.10515 0.00002 -0.00197 0.00117 -0.00080 -2.10596 D26 -3.14055 0.00025 0.00415 0.00322 0.00737 -3.13318 D27 0.01187 -0.00004 0.00278 -0.00303 -0.00026 0.01161 D28 -0.00523 0.00005 -0.00016 -0.00163 -0.00179 -0.00703 D29 -3.13600 -0.00023 -0.00154 -0.00789 -0.00942 3.13776 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.005811 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-1.260741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879969 0.445816 -0.161888 2 1 0 -1.892945 1.537357 -0.140691 3 6 0 -0.557939 -0.185105 -0.504120 4 1 0 -0.237797 0.139480 -1.504730 5 1 0 -0.667589 -1.276560 -0.546802 6 6 0 0.557952 0.185118 0.504045 7 1 0 0.667601 1.276572 0.546727 8 1 0 0.237810 -0.139467 1.504655 9 6 0 -2.999686 -0.219189 0.125090 10 1 0 -3.035116 -1.307079 0.120499 11 1 0 -3.924818 0.294537 0.372772 12 6 0 1.879981 -0.445803 0.161813 13 1 0 1.892957 -1.537345 0.140616 14 6 0 2.999699 0.219201 -0.125165 15 1 0 3.924831 -0.294524 -0.372847 16 1 0 3.035129 1.307092 -0.120574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091824 0.000000 3 C 1.504309 2.209343 0.000000 4 H 2.143313 2.560112 1.099575 0.000000 5 H 2.141168 3.095893 1.097778 1.762814 0.000000 6 C 2.540647 2.872478 1.548766 2.161128 2.177781 7 H 2.771715 2.664010 2.177781 2.514200 3.081723 8 H 2.757700 3.171595 2.161128 3.059478 2.514200 9 C 1.333550 2.093077 2.521744 3.226916 2.647291 10 H 2.118195 3.076296 2.790229 3.543853 2.459961 11 H 2.118999 2.436546 3.512103 4.140432 3.731421 12 C 3.877756 4.273102 2.540647 2.757700 2.771715 13 H 4.273102 4.885282 2.872478 3.171595 2.664010 14 C 4.885064 5.067123 3.600536 3.520076 3.982973 15 H 5.855621 6.103785 4.486026 4.335550 4.699465 16 H 4.990159 4.933491 3.909463 3.740488 4.535090 6 7 8 9 10 6 C 0.000000 7 H 1.097778 0.000000 8 H 1.099575 1.762814 0.000000 9 C 3.600536 3.982973 3.520076 0.000000 10 H 3.909463 4.535090 3.740488 1.088477 0.000000 11 H 4.486026 4.699465 4.335550 1.086798 1.849428 12 C 1.504309 2.141168 2.143313 4.885064 4.990159 13 H 2.209343 3.095893 2.560112 5.067123 4.933491 14 C 2.521744 2.647291 3.226916 6.020584 6.229677 15 H 3.512103 3.731421 4.140432 6.942806 7.050498 16 H 2.790229 2.459961 3.543853 6.229677 6.613613 11 12 13 14 15 11 H 0.000000 12 C 5.855621 0.000000 13 H 6.103785 1.091824 0.000000 14 C 6.942806 1.333550 2.093077 0.000000 15 H 7.906954 2.118999 2.436546 1.086798 0.000000 16 H 7.050498 2.118195 3.076296 1.088477 1.849428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879460 0.440345 0.181586 2 1 0 1.889493 1.531143 0.227843 3 6 0 0.560522 -0.214307 0.489445 4 1 0 0.243701 0.046904 1.509474 5 1 0 0.673202 -1.305994 0.464147 6 6 0 -0.560522 0.214307 -0.489445 7 1 0 -0.673202 1.305994 -0.464147 8 1 0 -0.243701 -0.046904 -1.509474 9 6 0 2.999708 -0.202440 -0.150417 10 1 0 3.038003 -1.288429 -0.213216 11 1 0 3.922454 0.328260 -0.369566 12 6 0 -1.879460 -0.440345 -0.181586 13 1 0 -1.889493 -1.531143 -0.227843 14 6 0 -2.999708 0.202440 0.150417 15 1 0 -3.922454 -0.328260 0.369566 16 1 0 -3.038003 1.288429 0.213216 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2826324 1.3344893 1.3140301 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4740106249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19752259. SCF Done: E(RB3LYP) = -234.611709738 A.U. after 12 cycles Convg = 0.2290D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012123 -0.000094915 0.000026442 2 1 0.000007863 0.000030594 -0.000090226 3 6 0.000174716 0.000152155 0.000372161 4 1 -0.000003016 0.000013683 -0.000062107 5 1 -0.000070576 -0.000093112 -0.000064327 6 6 -0.000174717 -0.000152154 -0.000372162 7 1 0.000070576 0.000093112 0.000064326 8 1 0.000003016 -0.000013683 0.000062107 9 6 0.000087835 0.000003940 0.000087886 10 1 -0.000005322 -0.000027953 -0.000070947 11 1 -0.000034047 0.000025896 -0.000020997 12 6 0.000012123 0.000094915 -0.000026441 13 1 -0.000007863 -0.000030594 0.000090226 14 6 -0.000087835 -0.000003940 -0.000087886 15 1 0.000034046 -0.000025896 0.000020996 16 1 0.000005322 0.000027953 0.000070947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372162 RMS 0.000103398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235150 RMS 0.000049612 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= -1.09D-05 DEPred=-1.26D-05 R= 8.64D-01 SS= 1.41D+00 RLast= 2.68D-02 DXNew= 2.4000D+00 8.0268D-02 Trust test= 8.64D-01 RLast= 2.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00237 0.00237 0.01250 0.01659 Eigenvalues --- 0.02681 0.02681 0.02703 0.03392 0.03916 Eigenvalues --- 0.04026 0.05313 0.05333 0.08150 0.09202 Eigenvalues --- 0.12785 0.13081 0.14259 0.15906 0.15999 Eigenvalues --- 0.16000 0.16000 0.16035 0.19909 0.21943 Eigenvalues --- 0.21974 0.22000 0.26940 0.28519 0.28599 Eigenvalues --- 0.37130 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37295 0.39099 Eigenvalues --- 0.53930 0.54589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.36552461D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93279 0.07371 -0.02116 0.01466 Iteration 1 RMS(Cart)= 0.00131465 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06325 0.00003 0.00002 0.00001 0.00003 2.06328 R2 2.84273 -0.00007 0.00007 -0.00022 -0.00015 2.84258 R3 2.52004 -0.00004 -0.00003 0.00000 -0.00003 2.52001 R4 2.07790 0.00006 0.00001 0.00007 0.00008 2.07798 R5 2.07450 0.00010 0.00003 0.00017 0.00020 2.07470 R6 2.92674 -0.00024 0.00012 -0.00095 -0.00084 2.92591 R7 2.07450 0.00010 0.00003 0.00017 0.00020 2.07470 R8 2.07790 0.00006 0.00001 0.00007 0.00008 2.07798 R9 2.84273 -0.00007 0.00007 -0.00022 -0.00015 2.84258 R10 2.05692 0.00003 0.00005 -0.00001 0.00003 2.05696 R11 2.05375 0.00004 0.00004 0.00002 0.00006 2.05381 R12 2.06325 0.00003 0.00002 0.00001 0.00003 2.06328 R13 2.52004 -0.00004 -0.00003 0.00000 -0.00003 2.52001 R14 2.05375 0.00004 0.00004 0.00002 0.00006 2.05381 R15 2.05692 0.00003 0.00005 -0.00001 0.00003 2.05696 A1 2.01990 -0.00002 0.00006 -0.00012 -0.00005 2.01985 A2 2.07646 0.00004 0.00000 0.00025 0.00026 2.07671 A3 2.18673 -0.00001 -0.00006 -0.00013 -0.00019 2.18654 A4 1.91675 -0.00003 0.00025 -0.00084 -0.00059 1.91616 A5 1.91565 -0.00006 -0.00001 -0.00037 -0.00039 1.91526 A6 1.96584 0.00006 -0.00011 0.00055 0.00044 1.96628 A7 1.86209 -0.00001 0.00004 -0.00028 -0.00024 1.86185 A8 1.88812 -0.00001 -0.00006 0.00010 0.00004 1.88816 A9 1.91234 0.00005 -0.00010 0.00080 0.00071 1.91305 A10 1.91234 0.00005 -0.00010 0.00080 0.00071 1.91305 A11 1.88812 -0.00001 -0.00006 0.00010 0.00004 1.88816 A12 1.96584 0.00006 -0.00011 0.00055 0.00044 1.96628 A13 1.86209 -0.00001 0.00004 -0.00028 -0.00024 1.86185 A14 1.91565 -0.00006 -0.00001 -0.00037 -0.00039 1.91526 A15 1.91675 -0.00003 0.00025 -0.00084 -0.00059 1.91616 A16 2.12331 -0.00001 -0.00003 -0.00008 -0.00011 2.12319 A17 2.12713 0.00000 0.00004 -0.00014 -0.00010 2.12703 A18 2.03275 0.00002 -0.00001 0.00021 0.00020 2.03295 A19 2.01990 -0.00002 0.00006 -0.00012 -0.00005 2.01985 A20 2.18673 -0.00001 -0.00006 -0.00013 -0.00019 2.18654 A21 2.07646 0.00004 0.00000 0.00025 0.00026 2.07671 A22 2.12713 0.00000 0.00004 -0.00014 -0.00010 2.12703 A23 2.12331 -0.00001 -0.00003 -0.00008 -0.00011 2.12319 A24 2.03275 0.00002 -0.00001 0.00021 0.00020 2.03295 D1 -1.05063 0.00000 0.00360 -0.00038 0.00321 -1.04742 D2 -3.09251 0.00007 0.00341 0.00066 0.00407 -3.08844 D3 1.05493 0.00000 0.00362 -0.00048 0.00315 1.05808 D4 2.10596 -0.00003 0.00276 -0.00078 0.00197 2.10793 D5 0.06408 0.00004 0.00257 0.00026 0.00283 0.06691 D6 -2.07166 -0.00003 0.00278 -0.00088 0.00190 -2.06976 D7 -3.13776 -0.00008 -0.00092 -0.00157 -0.00249 -3.14025 D8 0.00703 0.00000 -0.00021 -0.00015 -0.00035 0.00667 D9 -0.01161 -0.00005 -0.00005 -0.00116 -0.00121 -0.01282 D10 3.13318 0.00004 0.00066 0.00026 0.00092 3.13410 D11 -1.00399 0.00000 -0.00016 0.00048 0.00031 -1.00367 D12 1.01969 0.00001 -0.00021 0.00064 0.00043 1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11792 -0.00001 0.00004 -0.00016 -0.00012 1.11780 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01969 -0.00001 0.00021 -0.00064 -0.00043 -1.02012 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11792 0.00001 -0.00004 0.00016 0.00012 -1.11780 D19 1.00399 0.00000 0.00016 -0.00048 -0.00031 1.00367 D20 -1.05493 0.00000 -0.00362 0.00048 -0.00315 -1.05808 D21 2.07166 0.00003 -0.00278 0.00088 -0.00190 2.06976 D22 3.09251 -0.00007 -0.00341 -0.00066 -0.00407 3.08844 D23 -0.06408 -0.00004 -0.00257 -0.00026 -0.00283 -0.06691 D24 1.05063 0.00000 -0.00360 0.00038 -0.00321 1.04742 D25 -2.10596 0.00003 -0.00276 0.00078 -0.00197 -2.10793 D26 -3.13318 -0.00004 -0.00066 -0.00026 -0.00092 -3.13410 D27 0.01161 0.00005 0.00005 0.00116 0.00121 0.01282 D28 -0.00703 0.00000 0.00021 0.00015 0.00035 -0.00667 D29 3.13776 0.00008 0.00092 0.00157 0.00249 3.14025 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004708 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-8.136062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879883 0.446177 -0.162051 2 1 0 -1.893536 1.537770 -0.143182 3 6 0 -0.557805 -0.184531 -0.504139 4 1 0 -0.237748 0.141103 -1.504482 5 1 0 -0.668101 -1.275965 -0.548397 6 6 0 0.557817 0.184544 0.504064 7 1 0 0.668114 1.275978 0.548322 8 1 0 0.237761 -0.141091 1.504407 9 6 0 -2.999079 -0.219192 0.126035 10 1 0 -3.034038 -1.307114 0.121422 11 1 0 -3.924609 0.294350 0.372749 12 6 0 1.879895 -0.446164 0.161976 13 1 0 1.893549 -1.537758 0.143107 14 6 0 2.999091 0.219204 -0.126110 15 1 0 3.924621 -0.294337 -0.372824 16 1 0 3.034050 1.307127 -0.121497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091842 0.000000 3 C 1.504230 2.209251 0.000000 4 H 2.142848 2.558407 1.099618 0.000000 5 H 2.140899 3.095641 1.097885 1.762778 0.000000 6 C 2.540579 2.873897 1.548323 2.160802 2.177989 7 H 2.772271 2.666227 2.177989 2.514464 3.082317 8 H 2.757966 3.174201 2.160802 3.059273 2.514464 9 C 1.333532 2.093231 2.521535 3.226971 2.646712 10 H 2.118127 3.076382 2.789847 3.544028 2.459122 11 H 2.118954 2.436706 3.511927 4.140099 3.730850 12 C 3.877783 4.274097 2.540579 2.757966 2.772271 13 H 4.274097 4.887008 2.873897 3.174201 2.666227 14 C 4.884383 5.067219 3.599641 3.518968 3.982732 15 H 5.855344 6.104122 4.485694 4.335387 4.699736 16 H 4.988950 4.933029 3.908053 3.738572 4.534373 6 7 8 9 10 6 C 0.000000 7 H 1.097885 0.000000 8 H 1.099618 1.762778 0.000000 9 C 3.599641 3.982732 3.518968 0.000000 10 H 3.908053 4.534373 3.738572 1.088494 0.000000 11 H 4.485694 4.699736 4.335387 1.086830 1.849587 12 C 1.504230 2.140899 2.142848 4.884383 4.988950 13 H 2.209251 3.095641 2.558407 5.067219 4.933029 14 C 2.521535 2.646712 3.226971 6.019452 6.228127 15 H 3.511927 3.730850 4.140099 6.942055 7.049322 16 H 2.789847 2.459122 3.544028 6.228127 6.611729 11 12 13 14 15 11 H 0.000000 12 C 5.855344 0.000000 13 H 6.104122 1.091842 0.000000 14 C 6.942055 1.333532 2.093231 0.000000 15 H 7.906507 2.118954 2.436706 1.086830 0.000000 16 H 7.049322 2.118127 3.076382 1.088494 1.849587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879398 0.441073 0.180607 2 1 0 1.890219 1.531925 0.225811 3 6 0 0.560312 -0.212273 0.490220 4 1 0 0.243489 0.053192 1.509196 5 1 0 0.673542 -1.304114 0.469889 6 6 0 -0.560312 0.212273 -0.490220 7 1 0 -0.673542 1.304114 -0.469889 8 1 0 -0.243489 -0.053192 -1.509196 9 6 0 2.999093 -0.203148 -0.150405 10 1 0 3.036817 -1.289365 -0.209813 11 1 0 3.922318 0.326541 -0.370144 12 6 0 -1.879398 -0.441073 -0.180607 13 1 0 -1.890219 -1.531925 -0.225811 14 6 0 -2.999093 0.203148 0.150405 15 1 0 -3.922318 -0.326541 0.370144 16 1 0 -3.036817 1.289365 0.209813 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2746383 1.3348260 1.3144061 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860419926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19752259. SCF Done: E(RB3LYP) = -234.611710320 A.U. after 7 cycles Convg = 0.9755D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029463 -0.000054488 -0.000001358 2 1 0.000006086 0.000015228 -0.000003222 3 6 0.000051936 0.000093043 0.000113522 4 1 0.000016961 -0.000008902 -0.000049783 5 1 0.000001903 -0.000037202 -0.000008731 6 6 -0.000051937 -0.000093043 -0.000113521 7 1 -0.000001902 0.000037202 0.000008731 8 1 -0.000016961 0.000008902 0.000049783 9 6 0.000024672 0.000034222 -0.000018376 10 1 0.000000207 -0.000014211 0.000009597 11 1 -0.000018460 -0.000002576 -0.000002831 12 6 0.000029463 0.000054488 0.000001358 13 1 -0.000006086 -0.000015228 0.000003221 14 6 -0.000024672 -0.000034222 0.000018377 15 1 0.000018460 0.000002576 0.000002831 16 1 -0.000000208 0.000014211 -0.000009597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113522 RMS 0.000038425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082413 RMS 0.000016765 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= -5.82D-07 DEPred=-8.14D-07 R= 7.15D-01 Trust test= 7.15D-01 RLast= 1.12D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00237 0.01250 0.01657 Eigenvalues --- 0.02681 0.02681 0.02761 0.03590 0.03913 Eigenvalues --- 0.04065 0.05282 0.05311 0.08009 0.09208 Eigenvalues --- 0.12788 0.13149 0.14396 0.15816 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.19993 0.21044 Eigenvalues --- 0.21943 0.22000 0.26443 0.27627 0.28519 Eigenvalues --- 0.36986 0.37208 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37295 0.38536 Eigenvalues --- 0.53930 0.54473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.98952011D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02757 -0.02640 -0.00199 -0.00001 0.00082 Iteration 1 RMS(Cart)= 0.00020414 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06328 0.00002 0.00000 0.00005 0.00005 2.06333 R2 2.84258 0.00001 0.00000 0.00000 0.00001 2.84259 R3 2.52001 -0.00002 0.00000 -0.00003 -0.00003 2.51998 R4 2.07798 0.00005 0.00000 0.00014 0.00014 2.07811 R5 2.07470 0.00004 0.00001 0.00010 0.00011 2.07481 R6 2.92591 -0.00008 -0.00002 -0.00035 -0.00037 2.92554 R7 2.07470 0.00004 0.00001 0.00010 0.00011 2.07481 R8 2.07798 0.00005 0.00000 0.00014 0.00014 2.07811 R9 2.84258 0.00001 0.00000 0.00000 0.00001 2.84259 R10 2.05696 0.00001 0.00000 0.00003 0.00003 2.05699 R11 2.05381 0.00002 0.00000 0.00004 0.00004 2.05385 R12 2.06328 0.00002 0.00000 0.00005 0.00005 2.06333 R13 2.52001 -0.00002 0.00000 -0.00003 -0.00003 2.51998 R14 2.05381 0.00002 0.00000 0.00004 0.00004 2.05385 R15 2.05696 0.00001 0.00000 0.00003 0.00003 2.05699 A1 2.01985 -0.00001 0.00001 -0.00010 -0.00010 2.01976 A2 2.07671 0.00000 0.00001 0.00000 0.00001 2.07672 A3 2.18654 0.00002 -0.00001 0.00010 0.00008 2.18662 A4 1.91616 0.00000 -0.00002 0.00004 0.00003 1.91618 A5 1.91526 0.00000 -0.00001 -0.00005 -0.00006 1.91521 A6 1.96628 0.00001 0.00001 0.00013 0.00014 1.96642 A7 1.86185 -0.00001 0.00000 -0.00019 -0.00019 1.86166 A8 1.88816 0.00000 0.00000 0.00008 0.00008 1.88824 A9 1.91305 -0.00001 0.00002 -0.00003 -0.00001 1.91303 A10 1.91305 -0.00001 0.00002 -0.00003 -0.00001 1.91303 A11 1.88816 0.00000 0.00000 0.00008 0.00008 1.88824 A12 1.96628 0.00001 0.00001 0.00013 0.00014 1.96642 A13 1.86185 -0.00001 0.00000 -0.00019 -0.00019 1.86166 A14 1.91526 0.00000 -0.00001 -0.00005 -0.00006 1.91521 A15 1.91616 0.00000 -0.00002 0.00004 0.00003 1.91618 A16 2.12319 0.00000 -0.00001 -0.00002 -0.00002 2.12317 A17 2.12703 0.00001 0.00000 0.00007 0.00007 2.12710 A18 2.03295 -0.00001 0.00001 -0.00005 -0.00004 2.03291 A19 2.01985 -0.00001 0.00001 -0.00010 -0.00010 2.01976 A20 2.18654 0.00002 -0.00001 0.00010 0.00008 2.18662 A21 2.07671 0.00000 0.00001 0.00000 0.00001 2.07672 A22 2.12703 0.00001 0.00000 0.00007 0.00007 2.12710 A23 2.12319 0.00000 -0.00001 -0.00002 -0.00002 2.12317 A24 2.03295 -0.00001 0.00001 -0.00005 -0.00004 2.03291 D1 -1.04742 -0.00001 0.00029 -0.00016 0.00013 -1.04729 D2 -3.08844 0.00000 0.00031 0.00007 0.00038 -3.08805 D3 1.05808 0.00000 0.00029 0.00005 0.00034 1.05842 D4 2.10793 -0.00001 0.00028 -0.00017 0.00012 2.10804 D5 0.06691 0.00000 0.00030 0.00007 0.00037 0.06728 D6 -2.06976 0.00000 0.00028 0.00005 0.00033 -2.06943 D7 -3.14025 0.00001 -0.00006 0.00031 0.00025 -3.14000 D8 0.00667 0.00000 -0.00001 0.00010 0.00009 0.00676 D9 -0.01282 0.00001 -0.00006 0.00032 0.00026 -0.01257 D10 3.13410 0.00000 -0.00001 0.00011 0.00010 3.13420 D11 -1.00367 0.00000 0.00000 0.00001 0.00001 -1.00366 D12 1.02012 -0.00001 0.00001 -0.00019 -0.00018 1.01994 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11780 0.00001 -0.00001 0.00020 0.00019 1.11799 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02012 0.00001 -0.00001 0.00019 0.00018 -1.01994 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11780 -0.00001 0.00001 -0.00020 -0.00019 -1.11799 D19 1.00367 0.00000 0.00000 -0.00001 -0.00001 1.00366 D20 -1.05808 0.00000 -0.00029 -0.00005 -0.00034 -1.05842 D21 2.06976 0.00000 -0.00028 -0.00005 -0.00033 2.06943 D22 3.08844 0.00000 -0.00031 -0.00007 -0.00038 3.08805 D23 -0.06691 0.00000 -0.00030 -0.00007 -0.00037 -0.06728 D24 1.04742 0.00001 -0.00029 0.00016 -0.00013 1.04729 D25 -2.10793 0.00001 -0.00028 0.00017 -0.00012 -2.10804 D26 -3.13410 0.00000 0.00001 -0.00011 -0.00010 -3.13420 D27 0.01282 -0.00001 0.00006 -0.00032 -0.00026 0.01257 D28 -0.00667 0.00000 0.00001 -0.00010 -0.00009 -0.00676 D29 3.14025 -0.00001 0.00006 -0.00031 -0.00025 3.14000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-4.923355D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0996 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0979 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5483 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0979 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.729 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.9869 -DE/DX = 0.0 ! ! A3 A(3,1,9) 125.2795 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7877 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7366 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6594 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6762 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.1834 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.6094 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.6094 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.1834 -DE/DX = 0.0 ! ! A12 A(3,6,12) 112.6594 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6762 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.7366 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.7877 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.65 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.8699 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4794 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.729 -DE/DX = 0.0 ! ! A20 A(6,12,14) 125.2795 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9869 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8699 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.65 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4794 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -60.0127 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -176.9543 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 60.6234 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 120.7754 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) 3.8338 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -118.5885 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -179.923 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.3823 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -0.7347 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 179.5707 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -57.5062 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.4487 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 64.0451 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -58.4487 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -64.0451 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 57.5062 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -60.6234 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 118.5885 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 176.9543 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -3.8338 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) 60.0127 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) -120.7754 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -179.5707 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 0.7347 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3823 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879883 0.446177 -0.162051 2 1 0 -1.893536 1.537770 -0.143182 3 6 0 -0.557805 -0.184531 -0.504139 4 1 0 -0.237748 0.141103 -1.504482 5 1 0 -0.668101 -1.275965 -0.548397 6 6 0 0.557817 0.184544 0.504064 7 1 0 0.668114 1.275978 0.548322 8 1 0 0.237761 -0.141091 1.504407 9 6 0 -2.999079 -0.219192 0.126035 10 1 0 -3.034038 -1.307114 0.121422 11 1 0 -3.924609 0.294350 0.372749 12 6 0 1.879895 -0.446164 0.161976 13 1 0 1.893549 -1.537758 0.143107 14 6 0 2.999091 0.219204 -0.126110 15 1 0 3.924621 -0.294337 -0.372824 16 1 0 3.034050 1.307127 -0.121497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091842 0.000000 3 C 1.504230 2.209251 0.000000 4 H 2.142848 2.558407 1.099618 0.000000 5 H 2.140899 3.095641 1.097885 1.762778 0.000000 6 C 2.540579 2.873897 1.548323 2.160802 2.177989 7 H 2.772271 2.666227 2.177989 2.514464 3.082317 8 H 2.757966 3.174201 2.160802 3.059273 2.514464 9 C 1.333532 2.093231 2.521535 3.226971 2.646712 10 H 2.118127 3.076382 2.789847 3.544028 2.459122 11 H 2.118954 2.436706 3.511927 4.140099 3.730850 12 C 3.877783 4.274097 2.540579 2.757966 2.772271 13 H 4.274097 4.887008 2.873897 3.174201 2.666227 14 C 4.884383 5.067219 3.599641 3.518968 3.982732 15 H 5.855344 6.104122 4.485694 4.335387 4.699736 16 H 4.988950 4.933029 3.908053 3.738572 4.534373 6 7 8 9 10 6 C 0.000000 7 H 1.097885 0.000000 8 H 1.099618 1.762778 0.000000 9 C 3.599641 3.982732 3.518968 0.000000 10 H 3.908053 4.534373 3.738572 1.088494 0.000000 11 H 4.485694 4.699736 4.335387 1.086830 1.849587 12 C 1.504230 2.140899 2.142848 4.884383 4.988950 13 H 2.209251 3.095641 2.558407 5.067219 4.933029 14 C 2.521535 2.646712 3.226971 6.019452 6.228127 15 H 3.511927 3.730850 4.140099 6.942055 7.049322 16 H 2.789847 2.459122 3.544028 6.228127 6.611729 11 12 13 14 15 11 H 0.000000 12 C 5.855344 0.000000 13 H 6.104122 1.091842 0.000000 14 C 6.942055 1.333532 2.093231 0.000000 15 H 7.906507 2.118954 2.436706 1.086830 0.000000 16 H 7.049322 2.118127 3.076382 1.088494 1.849587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879398 0.441073 0.180607 2 1 0 1.890219 1.531925 0.225811 3 6 0 0.560312 -0.212273 0.490220 4 1 0 0.243489 0.053192 1.509196 5 1 0 0.673542 -1.304114 0.469889 6 6 0 -0.560312 0.212273 -0.490220 7 1 0 -0.673542 1.304114 -0.469889 8 1 0 -0.243489 -0.053192 -1.509196 9 6 0 2.999093 -0.203148 -0.150405 10 1 0 3.036817 -1.289365 -0.209813 11 1 0 3.922318 0.326541 -0.370144 12 6 0 -1.879398 -0.441073 -0.180607 13 1 0 -1.890219 -1.531925 -0.225811 14 6 0 -2.999093 0.203148 0.150405 15 1 0 -3.922318 -0.326541 0.370144 16 1 0 -3.036817 1.289365 0.209813 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2746383 1.3348260 1.3144061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76793 -0.70911 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47486 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38015 -0.35063 -0.33833 Alpha occ. eigenvalues -- -0.32900 -0.25909 -0.24663 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10998 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14703 0.15084 0.15800 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19142 0.20592 0.24356 0.29682 0.31245 Alpha virt. eigenvalues -- 0.37519 0.37741 0.48793 0.51649 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54844 0.58046 0.60559 0.60758 Alpha virt. eigenvalues -- 0.65082 0.66973 0.67848 0.68781 0.70372 Alpha virt. eigenvalues -- 0.74652 0.76288 0.79368 0.83504 0.84901 Alpha virt. eigenvalues -- 0.86696 0.87557 0.90048 0.90134 0.93159 Alpha virt. eigenvalues -- 0.93343 0.95927 0.96572 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17507 1.18922 1.30458 1.30957 1.33668 Alpha virt. eigenvalues -- 1.37830 1.47338 1.48767 1.60933 1.62170 Alpha virt. eigenvalues -- 1.67715 1.71135 1.75444 1.85527 1.90211 Alpha virt. eigenvalues -- 1.91171 1.94117 1.98941 1.99921 2.01719 Alpha virt. eigenvalues -- 2.08916 2.13625 2.20149 2.23355 2.25377 Alpha virt. eigenvalues -- 2.34893 2.35754 2.41825 2.46353 2.51939 Alpha virt. eigenvalues -- 2.59869 2.61715 2.78456 2.78806 2.85121 Alpha virt. eigenvalues -- 2.93616 4.10563 4.12833 4.18608 4.32155 Alpha virt. eigenvalues -- 4.39383 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770409 0.367105 0.388360 -0.032386 -0.037945 -0.041046 2 H 0.367105 0.610127 -0.056895 -0.001950 0.005400 -0.002107 3 C 0.388360 -0.056895 5.054554 0.363108 0.367814 0.351904 4 H -0.032386 -0.001950 0.363108 0.596214 -0.035476 -0.044000 5 H -0.037945 0.005400 0.367814 -0.035476 0.597641 -0.038434 6 C -0.041046 -0.002107 0.351904 -0.044000 -0.038434 5.054554 7 H -0.002063 0.004040 -0.038434 -0.004587 0.005347 0.367814 8 H 0.000505 -0.000168 -0.044000 0.006299 -0.004587 0.363108 9 C 0.684983 -0.047487 -0.032344 0.000817 -0.006777 -0.001597 10 H -0.035267 0.006119 -0.012416 0.000155 0.007094 0.000191 11 H -0.024705 -0.008199 0.004904 -0.000207 0.000054 -0.000103 12 C 0.003960 0.000030 -0.041046 0.000505 -0.002063 0.388360 13 H 0.000030 0.000006 -0.002107 -0.000168 0.004040 -0.056895 14 C -0.000045 0.000000 -0.001597 0.001652 0.000082 -0.032344 15 H 0.000002 0.000000 -0.000103 -0.000051 0.000005 0.004904 16 H -0.000008 0.000000 0.000191 0.000066 0.000020 -0.012416 7 8 9 10 11 12 1 C -0.002063 0.000505 0.684983 -0.035267 -0.024705 0.003960 2 H 0.004040 -0.000168 -0.047487 0.006119 -0.008199 0.000030 3 C -0.038434 -0.044000 -0.032344 -0.012416 0.004904 -0.041046 4 H -0.004587 0.006299 0.000817 0.000155 -0.000207 0.000505 5 H 0.005347 -0.004587 -0.006777 0.007094 0.000054 -0.002063 6 C 0.367814 0.363108 -0.001597 0.000191 -0.000103 0.388360 7 H 0.597641 -0.035476 0.000082 0.000020 0.000005 -0.037945 8 H -0.035476 0.596214 0.001652 0.000066 -0.000051 -0.032386 9 C 0.000082 0.001652 5.007062 0.368720 0.365381 -0.000045 10 H 0.000020 0.000066 0.368720 0.574893 -0.043774 -0.000008 11 H 0.000005 -0.000051 0.365381 -0.043774 0.568442 0.000002 12 C -0.037945 -0.032386 -0.000045 -0.000008 0.000002 4.770409 13 H 0.005400 -0.001950 0.000000 0.000000 0.000000 0.367105 14 C -0.006777 0.000817 -0.000001 0.000000 0.000000 0.684983 15 H 0.000054 -0.000207 0.000000 0.000000 0.000000 -0.024705 16 H 0.007094 0.000155 0.000000 0.000000 0.000000 -0.035267 13 14 15 16 1 C 0.000030 -0.000045 0.000002 -0.000008 2 H 0.000006 0.000000 0.000000 0.000000 3 C -0.002107 -0.001597 -0.000103 0.000191 4 H -0.000168 0.001652 -0.000051 0.000066 5 H 0.004040 0.000082 0.000005 0.000020 6 C -0.056895 -0.032344 0.004904 -0.012416 7 H 0.005400 -0.006777 0.000054 0.007094 8 H -0.001950 0.000817 -0.000207 0.000155 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367105 0.684983 -0.024705 -0.035267 13 H 0.610127 -0.047487 -0.008199 0.006119 14 C -0.047487 5.007062 0.365381 0.368720 15 H -0.008199 0.365381 0.568442 -0.043774 16 H 0.006119 0.368720 -0.043774 0.574893 Mulliken atomic charges: 1 1 C -0.041890 2 H 0.123978 3 C -0.301896 4 H 0.150010 5 H 0.137785 6 C -0.301896 7 H 0.137785 8 H 0.150010 9 C -0.340446 10 H 0.134207 11 H 0.138251 12 C -0.041890 13 H 0.123978 14 C -0.340446 15 H 0.138251 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082089 3 C -0.014101 6 C -0.014101 9 C -0.067988 12 C 0.082089 14 C -0.067988 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2405 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= -38.3829 YY= -35.8007 ZZ= -40.5343 XY= 0.1564 XZ= -1.1419 YZ= 0.4388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1436 YY= 2.4385 ZZ= -2.2950 XY= 0.1564 XZ= -1.1419 YZ= 0.4388 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= -1038.4909 YYYY= -100.4540 ZZZZ= -83.7538 XXXY= 8.2870 XXXZ= -27.2976 YYYX= -1.1992 YYYZ= 0.9535 ZZZX= 0.3412 ZZZY= 0.9012 XXYY= -187.0982 XXZZ= -215.8990 YYZZ= -33.4095 XXYZ= 0.1992 YYXZ= -0.4404 ZZXY= 0.0986 N-N= 2.114860419926D+02 E-N=-9.649389532692D+02 KE= 2.322232591266D+02 1|1|UNPC-CHWS-136|FOpt|RB3LYP|6-31G(d)|C6H10|JM3109|08-Dec-2011|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.879 8828125,0.4461768566,-0.1620508184|H,-1.8935360542,1.5377703246,-0.143 1822252|C,-0.5578048936,-0.1845310725,-0.5041390441|H,-0.2377482763,0. 1411034946,-1.5044815708|H,-0.6681014624,-1.2759650521,-0.5483969686|C ,0.5578173907,0.1845435735,0.504064034|H,0.6681139548,1.2759775535,0.5 483219612|H,0.2377607705,-0.1410909926,1.5044065601|C,-2.9990785343,-0 .2191915271,0.1260346739|H,-3.0340377016,-1.3071144949,0.1214216421|H, -3.9246089452,0.2943497134,0.3727492982|C,1.8798953117,-0.4461643531,0 .1619758119|H,1.8935485546,-1.5377578211,0.1431072137|C,2.9990910356,0 .2192040328,-0.1261096672|H,3.9246214472,-0.2943372059,-0.372824293|H, 3.0340502052,1.3071270004,-0.1214966178||Version=IA32W-G09RevB.01|Stat e=1-A|HF=-234.6117103|RMSD=9.755e-009|RMSF=3.843e-005|Dipole=0.,0.,0.| Quadrupole=-0.0995112,1.838764,-1.7392528,-0.070664,-0.847395,-0.12014 02|PG=C01 [X(C6H10)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 5 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:50:41 2011.