Entering Link 1 = C:\G09W\l1.exe PID= 4620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\1-5hexadiene_gauche .chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.82995 0.04507 -0.04526 H -1.13276 -0.14527 -0.83432 C -1.40477 0.88836 1.17116 H -1.61302 1.92035 0.98006 H -1.94951 0.56856 2.03481 C 0.10415 0.70661 1.41963 H 0.64889 1.02641 0.55598 H 0.39956 1.29254 2.2648 C 0.40386 -0.77869 1.69467 H -0.33691 -1.39731 2.15669 C 1.60583 -1.30224 1.35155 H 1.81408 -2.33423 1.54266 H 2.34661 -0.68361 0.88954 C -3.08712 -0.45597 -0.11635 H -3.78431 -0.26563 0.67271 H -3.38254 -1.04189 -0.96152 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(1,14) 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(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 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(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(14,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 180.0 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(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -90.0 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 179.9999 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829948 0.045065 -0.045262 2 1 0 -1.132761 -0.145268 -0.834315 3 6 0 -1.404771 0.888357 1.171160 4 1 0 -1.613016 1.920351 0.980056 5 1 0 -1.949514 0.568562 2.034807 6 6 0 0.104147 0.706613 1.419626 7 1 0 0.648891 1.026408 0.555979 8 1 0 0.399563 1.292536 2.264802 9 6 0 0.403865 -0.778688 1.694674 10 1 0 -0.336907 -1.397314 2.156690 11 6 0 1.605835 -1.302237 1.351552 12 1 0 1.814080 -2.334231 1.542659 13 1 0 2.346606 -0.683611 0.889535 14 6 0 -3.087120 -0.455966 -0.116346 15 1 0 -3.784306 -0.265634 0.672707 16 1 0 -3.382535 -1.041890 -0.961523 --------------------------------------------------------------------- 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 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.545589 2.148263 2.468846 3.024610 8 H 3.444314 3.744306 2.148263 2.468846 2.468846 9 C 2.948875 3.026256 2.514809 3.444314 2.732978 10 H 3.026256 3.338730 2.708485 3.744306 2.545589 11 C 3.946000 3.690055 3.727598 4.569911 4.075197 12 H 4.632655 4.373264 4.569911 5.492084 4.778395 13 H 4.341477 3.920137 4.077159 4.739981 4.619116 14 C 1.355200 2.105120 2.509019 3.003658 2.640315 15 H 2.105120 3.052261 2.691159 3.096368 2.432624 16 H 2.105120 2.425200 3.490808 3.959267 3.691218 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 3.067328 2.790944 1.070000 0.000000 11 C 2.509019 2.640315 3.003658 1.355200 2.105120 12 H 3.490808 3.691219 3.959266 2.105120 2.425200 13 H 2.691159 2.432624 3.096368 2.105120 3.052261 14 C 3.727598 4.075197 4.569911 3.946000 3.690055 15 H 4.077159 4.619116 4.739981 4.341476 3.920136 16 H 4.569911 4.778395 5.492083 4.632654 4.373263 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.989461 5.504720 5.530732 0.000000 15 H 5.530732 6.031405 6.148968 1.070000 0.000000 16 H 5.504719 5.911505 6.031404 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576465 1.357076 -0.244921 2 1 0 1.423908 0.871358 -0.681746 3 6 0 -0.086915 0.765079 1.012484 4 1 0 0.374004 1.176402 1.886136 5 1 0 -1.129533 1.005595 1.012484 6 6 0 0.086915 -0.765079 1.012484 7 1 0 1.129533 -1.005595 1.012484 8 1 0 -0.374004 -1.176402 1.886136 9 6 0 -0.576465 -1.357076 -0.244921 10 1 0 -1.423908 -0.871358 -0.681746 11 6 0 -0.086915 -2.493216 -0.798179 12 1 0 -0.547836 -2.904540 -1.671829 13 1 0 0.760529 -2.978934 -0.361353 14 6 0 0.086915 2.493216 -0.798179 15 1 0 -0.760529 2.978934 -0.361353 16 1 0 0.547836 2.904540 -1.671829 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844321 1.9018215 1.6398817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363453043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.681054122 A.U. after 11 cycles Convg = 0.5729D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293341 0.397593 0.271019 -0.045940 -0.047461 -0.089622 2 H 0.397593 0.438812 -0.032816 0.001068 0.001710 -0.002712 3 C 0.271019 -0.032816 5.448517 0.387871 0.392358 0.248842 4 H -0.045940 0.001068 0.387871 0.490635 -0.021926 -0.043007 5 H -0.047461 0.001710 0.392358 -0.021926 0.491849 -0.042700 6 C -0.089622 -0.002712 0.248842 -0.043007 -0.042700 5.448517 7 H -0.001593 0.001734 -0.042700 -0.001566 0.003142 0.392358 8 H 0.004053 0.000056 -0.043007 -0.001397 -0.001566 0.387871 9 C -0.001670 0.001431 -0.089622 0.004053 -0.001593 0.271019 10 H 0.001431 0.000145 -0.002712 0.000056 0.001734 -0.032816 11 C -0.000078 0.000237 0.002635 -0.000063 0.000017 -0.084850 12 H -0.000002 0.000003 -0.000076 0.000000 0.000001 0.002624 13 H -0.000001 0.000011 0.000017 0.000001 0.000002 -0.001497 14 C 0.539290 -0.038003 -0.084850 -0.001130 -0.000016 0.002635 15 H -0.054481 0.001952 -0.001497 0.000268 0.001653 0.000017 16 H -0.050820 -0.001277 0.002624 -0.000059 0.000058 -0.000076 7 8 9 10 11 12 1 C -0.001593 0.004053 -0.001670 0.001431 -0.000078 -0.000002 2 H 0.001734 0.000056 0.001431 0.000145 0.000237 0.000003 3 C -0.042700 -0.043007 -0.089622 -0.002712 0.002635 -0.000076 4 H -0.001566 -0.001397 0.004053 0.000056 -0.000063 0.000000 5 H 0.003142 -0.001566 -0.001593 0.001734 0.000017 0.000001 6 C 0.392358 0.387871 0.271019 -0.032816 -0.084850 0.002624 7 H 0.491849 -0.021926 -0.047461 0.001710 -0.000016 0.000058 8 H -0.021926 0.490635 -0.045940 0.001068 -0.001130 -0.000059 9 C -0.047461 -0.045940 5.293341 0.397593 0.539290 -0.050820 10 H 0.001710 0.001068 0.397593 0.438812 -0.038003 -0.001277 11 C -0.000016 -0.001130 0.539290 -0.038003 5.215629 0.394075 12 H 0.000058 -0.000059 -0.050820 -0.001277 0.394075 0.464389 13 H 0.001653 0.000268 -0.054481 0.001952 0.400176 -0.019006 14 C 0.000017 -0.000063 -0.000078 0.000237 -0.000010 0.000000 15 H 0.000002 0.000001 -0.000001 0.000011 0.000000 0.000000 16 H 0.000001 0.000000 -0.000002 0.000003 0.000000 0.000000 13 14 15 16 1 C -0.000001 0.539290 -0.054481 -0.050820 2 H 0.000011 -0.038003 0.001952 -0.001277 3 C 0.000017 -0.084850 -0.001497 0.002624 4 H 0.000001 -0.001130 0.000268 -0.000059 5 H 0.000002 -0.000016 0.001653 0.000058 6 C -0.001497 0.002635 0.000017 -0.000076 7 H 0.001653 0.000017 0.000002 0.000001 8 H 0.000268 -0.000063 0.000001 0.000000 9 C -0.054481 -0.000078 -0.000001 -0.000002 10 H 0.001952 0.000237 0.000011 0.000003 11 C 0.400176 -0.000010 0.000000 0.000000 12 H -0.019006 0.000000 0.000000 0.000000 13 H 0.465351 0.000000 0.000000 0.000000 14 C 0.000000 5.215629 0.400176 0.394075 15 H 0.000000 0.400176 0.465351 -0.019006 16 H 0.000000 0.394075 -0.019006 0.464389 Mulliken atomic charges: 1 1 C -0.215060 2 H 0.230057 3 C -0.456601 4 H 0.231134 5 H 0.222738 6 C -0.456601 7 H 0.222738 8 H 0.231134 9 C -0.215060 10 H 0.230057 11 C -0.427910 12 H 0.210089 13 H 0.205554 14 C -0.427910 15 H 0.205554 16 H 0.210089 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014996 3 C -0.002729 6 C -0.002729 9 C 0.014996 11 C -0.012267 14 C -0.012267 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1699 YY= -40.2411 ZZ= -38.5568 XY= -2.1835 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8193 YY= -1.2518 ZZ= 0.4325 XY= -2.1835 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7299 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.8850 XYZ= -3.7458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1272 YYYY= -778.0617 ZZZZ= -212.3062 XXXY= -34.8864 XXXZ= 0.0000 YYYX= -56.7024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.6574 XXZZ= -50.6084 YYZZ= -152.9302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0893 N-N= 2.165363453043D+02 E-N=-9.711865174068D+02 KE= 2.311233398683D+02 Symmetry A KE= 1.166614042728D+02 Symmetry B KE= 1.144619355955D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056384226 -0.009376411 0.016542727 2 1 0.004356007 0.002381152 0.000045783 3 6 0.014724344 -0.012368650 -0.024568164 4 1 -0.003579299 0.010921661 -0.000853404 5 1 -0.006679515 -0.000893589 0.006852149 6 6 -0.016711383 -0.024511739 0.009658616 7 1 0.006819634 0.003494273 -0.005800776 8 1 0.004538643 0.006884219 0.008051746 9 6 0.055855155 -0.000443386 -0.020512554 10 1 -0.004112624 0.002136166 0.001780423 11 6 -0.050198107 0.013562506 0.015997882 12 1 0.005482674 -0.001262512 -0.001205048 13 1 0.004309803 -0.002656986 -0.001847950 14 6 0.051798770 0.016146556 -0.003987469 15 1 -0.004602845 -0.002782015 -0.000350863 16 1 -0.005617033 -0.001231246 0.000196903 ------------------------------------------------------------------- Cartesian Forces: Max 0.056384226 RMS 0.018011406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839874 RMS 0.009034565 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=-1.46810602D-02 EMin= 2.36823628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702751 RMS(Int)= 0.00152981 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 ClnCor: largest displacement from symmetrization is 5.43D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R2 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R3 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R4 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R7 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R8 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R9 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R10 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R11 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R12 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R13 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R14 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R15 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 A1 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A2 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A3 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A4 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A5 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A6 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A7 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A10 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A11 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A12 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A13 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A14 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A15 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A16 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A17 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A18 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A19 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A20 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A21 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A22 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A23 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D2 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D3 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D4 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D5 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D6 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D7 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D8 0.00000 -0.00045 0.00000 -0.00982 -0.00978 -0.00978 D9 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D10 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D11 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D12 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D13 -1.04720 0.00036 0.00000 0.00474 0.00479 -1.04241 D14 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D15 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D16 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D17 3.14159 0.00182 0.00000 0.02376 0.02393 -3.11766 D18 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D19 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D20 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D21 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D22 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D23 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D24 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D25 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D26 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D27 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D28 0.00000 -0.00045 0.00000 -0.00982 -0.00978 -0.00978 D29 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.127357 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889381 0.063696 -0.038572 2 1 0 -1.187186 -0.078616 -0.837664 3 6 0 -1.410400 0.875884 1.157161 4 1 0 -1.619785 1.925686 0.976812 5 1 0 -1.968562 0.565735 2.031368 6 6 0 0.108074 0.687472 1.420845 7 1 0 0.667454 1.020243 0.555783 8 1 0 0.406669 1.293475 2.270582 9 6 0 0.464973 -0.766224 1.700554 10 1 0 -0.276720 -1.357023 2.203273 11 6 0 1.613006 -1.312489 1.367475 12 1 0 1.829149 -2.338151 1.596085 13 1 0 2.365655 -0.745752 0.853850 14 6 0 -3.094608 -0.451593 -0.134645 15 1 0 -3.810334 -0.333028 0.656025 16 1 0 -3.395896 -1.006261 -1.002132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073256 0.000000 3 C 1.522776 2.222660 0.000000 4 H 2.137918 2.738009 1.085565 0.000000 5 H 2.131423 3.042545 1.082578 1.755905 0.000000 6 C 2.551239 2.713937 1.552672 2.171597 2.167942 7 H 2.793858 2.566881 2.167942 2.495707 3.054915 8 H 3.480861 3.752893 2.171597 2.485970 2.495707 9 C 3.042418 3.105638 2.551239 3.480861 2.793858 10 H 3.105638 3.422071 2.713937 3.752893 2.566881 11 C 4.017159 3.771758 3.738207 4.592312 4.098305 12 H 4.718945 4.486303 4.584469 5.518963 4.800483 13 H 4.422324 3.991112 4.120715 4.799524 4.678887 14 C 1.314278 2.066786 2.503500 3.010299 2.644722 15 H 2.080845 3.029313 2.733549 3.162784 2.468091 16 H 2.083950 2.401244 3.485285 3.958169 3.702780 6 7 8 9 10 6 C 0.000000 7 H 1.082578 0.000000 8 H 1.085565 1.755905 0.000000 9 C 1.522776 2.131423 2.137918 0.000000 10 H 2.222660 3.042545 2.738009 1.073256 0.000000 11 C 2.503500 2.644722 3.010299 1.314278 2.066786 12 H 3.485285 3.702780 3.958169 2.083950 2.401244 13 H 2.733549 2.468091 3.162784 2.080845 3.029313 14 C 3.738207 4.098305 4.592312 4.017159 3.771758 15 H 4.120715 4.678887 4.799524 4.422324 3.991112 16 H 4.584469 4.800483 5.518963 4.718945 4.486303 11 12 13 14 15 11 C 0.000000 12 H 1.072830 0.000000 13 H 1.073071 1.836977 0.000000 14 C 5.015889 5.549587 5.556809 0.000000 15 H 5.556809 6.058713 6.192925 1.073071 0.000000 16 H 5.549587 5.985462 6.058713 1.072830 1.836977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243618 1.501575 -0.227379 2 1 0 1.200421 1.219275 -0.623248 3 6 0 -0.243618 0.737121 0.996164 4 1 0 0.114807 1.237672 1.890274 5 1 0 -1.325920 0.758329 1.008380 6 6 0 0.243618 -0.737121 0.996164 7 1 0 1.325920 -0.758329 1.008380 8 1 0 -0.114807 -1.237672 1.890274 9 6 0 -0.243618 -1.501575 -0.227379 10 1 0 -1.200421 -1.219275 -0.623248 11 6 0 0.435497 -2.469844 -0.800602 12 1 0 0.048522 -2.992338 -1.653957 13 1 0 1.399375 -2.762215 -0.430550 14 6 0 -0.435497 2.469844 -0.800602 15 1 0 -1.399375 2.762215 -0.430550 16 1 0 -0.048522 2.992338 -1.653957 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314502 1.8576370 1.6099481 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049763042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.689005755 A.U. after 12 cycles Convg = 0.6216D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001692220 0.002482164 0.004732350 2 1 0.002112655 0.001614589 -0.001133362 3 6 0.004283498 -0.004947564 -0.005129283 4 1 0.001304448 0.000696506 0.001024106 5 1 -0.000816680 0.001997170 0.002068406 6 6 -0.004910850 -0.006696398 0.000422006 7 1 0.001074384 0.002785947 -0.000134746 8 1 -0.001195356 0.001328298 -0.000205544 9 6 -0.001277722 0.005211119 -0.001622205 10 1 -0.001995301 0.000563572 0.002013922 11 6 -0.001585233 -0.000887000 -0.000076785 12 1 0.002168248 0.000161508 -0.000736821 13 1 0.002589652 -0.001740528 -0.000772968 14 6 0.001492526 -0.000833690 -0.000618835 15 1 -0.002766436 -0.001540671 -0.000553515 16 1 -0.002170054 -0.000195022 0.000723272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696398 RMS 0.002415139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005296340 RMS 0.001755609 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8067D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20130011D-03 EMin= 2.34642487D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443658 RMS(Int)= 0.00534163 Iteration 2 RMS(Cart)= 0.00742548 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R2 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R3 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R4 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R5 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R6 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R7 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R8 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R9 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R10 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R11 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R12 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R13 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R14 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R15 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 A1 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A2 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A3 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A4 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A5 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A6 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A7 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A8 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A9 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A10 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A11 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A12 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A13 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A14 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A15 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A16 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A17 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A18 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A19 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A20 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A21 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A22 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A23 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D2 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D3 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D4 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73012 D5 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D6 2.58121 -0.00023 -0.00239 -0.13098 -0.13337 2.44784 D7 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 D8 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D9 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D10 3.12629 -0.00029 -0.00099 -0.01254 -0.01358 3.11272 D11 1.06155 0.00048 0.00093 0.00374 0.00466 1.06621 D12 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D13 -1.04241 -0.00070 0.00031 -0.02047 -0.02014 -1.06255 D14 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D15 1.01534 -0.00099 -0.00207 -0.01519 -0.01724 0.99810 D16 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D17 -3.11766 0.00166 0.00155 0.02794 0.02945 -3.08821 D18 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D19 1.06155 0.00048 0.00093 0.00374 0.00466 1.06621 D20 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D21 2.58121 -0.00023 -0.00239 -0.13098 -0.13337 2.44784 D22 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D23 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D24 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D25 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73012 D26 3.12629 -0.00029 -0.00099 -0.01254 -0.01358 3.11272 D27 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D28 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D29 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.414048 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861522 0.110591 -0.047264 2 1 0 -1.181369 0.101525 -0.881646 3 6 0 -1.401824 0.906002 1.157156 4 1 0 -1.589235 1.962731 0.983337 5 1 0 -1.975915 0.613148 2.031084 6 6 0 0.102322 0.709789 1.442047 7 1 0 0.679141 1.053256 0.588581 8 1 0 0.379938 1.327300 2.292708 9 6 0 0.441261 -0.736157 1.740360 10 1 0 -0.267509 -1.258215 2.360025 11 6 0 1.519628 -1.357729 1.315416 12 1 0 1.724665 -2.377939 1.578071 13 1 0 2.244397 -0.873627 0.685795 14 6 0 -3.007819 -0.528646 -0.132024 15 1 0 -3.707772 -0.552133 0.683808 16 1 0 -3.296280 -1.056842 -1.020650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076515 0.000000 3 C 1.514803 2.202839 0.000000 4 H 2.136984 2.666197 1.087204 0.000000 5 H 2.141303 3.062198 1.085861 1.751762 0.000000 6 C 2.536488 2.723490 1.543411 2.154447 2.162262 7 H 2.783502 2.555162 2.162262 2.475582 3.053495 8 H 3.461212 3.743891 2.154447 2.448646 2.475582 9 C 3.035686 3.195239 2.536488 3.461212 2.783502 10 H 3.195239 3.632143 2.723490 3.743891 2.555162 11 C 3.930018 3.775167 3.699244 4.560785 4.076194 12 H 4.657814 4.543454 4.553721 5.493365 4.779761 13 H 4.285398 3.891486 4.084629 4.778095 4.672402 14 C 1.315221 2.072431 2.509865 3.076259 2.654723 15 H 2.093396 3.043128 2.769045 3.301887 2.484423 16 H 2.090195 2.415365 3.490640 4.005970 3.720929 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.087204 1.751762 0.000000 9 C 1.514803 2.141303 2.136984 0.000000 10 H 2.202839 3.062198 2.666197 1.076515 0.000000 11 C 2.509865 2.654723 3.076259 1.315221 2.072431 12 H 3.490640 3.720929 4.005970 2.090195 2.415365 13 H 2.769045 2.484423 3.301887 2.093396 3.043128 14 C 3.699244 4.076194 4.560785 3.930018 3.775167 15 H 4.084629 4.672402 4.778095 4.285398 3.891486 16 H 4.553721 4.779761 5.493365 4.657814 4.543454 11 12 13 14 15 11 C 0.000000 12 H 1.073246 0.000000 13 H 1.075206 1.824619 0.000000 14 C 4.824961 5.361037 5.326690 0.000000 15 H 5.326690 5.800400 5.960845 1.075206 0.000000 16 H 5.361037 5.805905 5.800400 1.073246 1.824619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246216 1.497740 -0.186654 2 1 0 1.265330 1.302711 -0.473454 3 6 0 -0.246216 0.731374 1.023645 4 1 0 0.109438 1.219422 1.927709 5 1 0 -1.331622 0.746820 1.050974 6 6 0 0.246216 -0.731374 1.023645 7 1 0 1.331622 -0.746820 1.050974 8 1 0 -0.109438 -1.219422 1.927709 9 6 0 -0.246216 -1.497740 -0.186654 10 1 0 -1.265330 -1.302711 -0.473454 11 6 0 0.469090 -2.366435 -0.867472 12 1 0 0.062115 -2.902288 -1.703589 13 1 0 1.493228 -2.579378 -0.618748 14 6 0 -0.469090 2.366435 -0.867472 15 1 0 -1.493228 2.579378 -0.618748 16 1 0 -0.062115 2.902288 -1.703589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913659 1.9548540 1.6650678 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3375728086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.690662101 A.U. after 12 cycles Convg = 0.4000D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055666 0.002045799 0.001170391 2 1 -0.000451711 0.000653056 -0.000319286 3 6 -0.001389308 -0.001597916 -0.000787975 4 1 0.000216671 -0.000250572 -0.000284655 5 1 -0.000383264 0.000737706 -0.000582954 6 6 0.001205333 -0.001816749 -0.000592463 7 1 0.000427739 0.000087764 0.000916665 8 1 -0.000249374 -0.000356415 0.000039270 9 6 -0.000817689 0.002371160 0.000615242 10 1 0.000497872 0.000203716 0.000665652 11 6 0.000534207 -0.000595996 -0.001032427 12 1 -0.000158425 -0.000158776 -0.000291925 13 1 -0.000152836 -0.000052719 0.000295131 14 6 -0.000625171 -0.001092354 0.000349882 15 1 0.000158227 0.000152790 -0.000254675 16 1 0.000132064 -0.000330496 0.000094128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371160 RMS 0.000808378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001659159 RMS 0.000466582 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43015622D-04 EMin= 1.59253369D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727932 RMS(Int)= 0.01147042 Iteration 2 RMS(Cart)= 0.02181066 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022452 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R2 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R3 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R4 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R5 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R6 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R7 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R8 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R9 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R10 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R11 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R12 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R13 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R14 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R15 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 A1 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A2 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A3 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A4 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A5 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A6 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A7 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A8 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A9 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A10 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A11 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A12 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A13 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A14 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A15 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A16 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A17 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A18 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A19 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A20 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A21 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A22 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A23 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D2 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D3 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D4 -1.73012 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D5 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D6 2.44784 -0.00060 -0.07698 -0.14395 -0.22091 2.22693 D7 3.12892 0.00002 0.00015 -0.00478 -0.00462 3.12429 D8 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D9 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D10 3.11272 0.00042 -0.00784 0.03171 0.02386 3.13658 D11 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D12 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D13 -1.06255 -0.00016 -0.01162 0.00035 -0.01127 -1.07382 D14 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D15 0.99810 0.00016 -0.00995 0.00615 -0.00378 0.99432 D16 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D17 -3.08821 -0.00002 0.01700 -0.00893 0.00805 -3.08017 D18 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D19 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D20 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D21 2.44784 -0.00060 -0.07698 -0.14395 -0.22091 2.22693 D22 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D23 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D24 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D25 -1.73012 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D26 3.11272 0.00042 -0.00784 0.03171 0.02386 3.13658 D27 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D28 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D29 3.12892 0.00002 0.00015 -0.00478 -0.00462 3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.514444 0.001800 NO RMS Displacement 0.173893 0.001200 NO Predicted change in Energy=-1.014898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820191 0.180010 -0.065556 2 1 0 -1.207046 0.326647 -0.939243 3 6 0 -1.393584 0.962035 1.151090 4 1 0 -1.560654 2.021523 0.971633 5 1 0 -2.003317 0.683367 2.005571 6 6 0 0.099074 0.746396 1.485565 7 1 0 0.711940 1.083229 0.654599 8 1 0 0.356494 1.363850 2.342955 9 6 0 0.405866 -0.695399 1.803192 10 1 0 -0.223311 -1.139604 2.556583 11 6 0 1.353194 -1.412283 1.237254 12 1 0 1.529339 -2.436238 1.507301 13 1 0 1.992920 -1.013295 0.470617 14 6 0 -2.850173 -0.637201 -0.119802 15 1 0 -3.478486 -0.824365 0.732468 16 1 0 -3.109956 -1.165618 -1.017424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077395 0.000000 3 C 1.507907 2.192717 0.000000 4 H 2.129387 2.578583 1.087489 0.000000 5 H 2.139268 3.071355 1.086079 1.748038 0.000000 6 C 2.531867 2.786007 1.544798 2.155174 2.166662 7 H 2.783185 2.606772 2.166662 2.479031 3.059025 8 H 3.455483 3.780645 2.155174 2.447145 2.479031 9 C 3.035439 3.341709 2.531867 3.455483 2.783185 10 H 3.341709 3.916431 2.786007 3.780645 2.606772 11 C 3.781942 3.783629 3.631749 4.511329 4.030909 12 H 4.531886 4.594227 4.496513 5.450379 4.739184 13 H 4.031287 3.744721 3.979118 4.699896 4.604851 14 C 1.315918 2.073729 2.508859 3.150063 2.641642 15 H 2.096557 3.046127 2.777280 3.440110 2.463772 16 H 2.092908 2.419511 3.489311 4.063810 3.712397 6 7 8 9 10 6 C 0.000000 7 H 1.086079 0.000000 8 H 1.087489 1.748038 0.000000 9 C 1.507907 2.139268 2.129387 0.000000 10 H 2.192717 3.071355 2.578583 1.077395 0.000000 11 C 2.508859 2.641642 3.150063 1.315918 2.073729 12 H 3.489311 3.712397 4.063810 2.092908 2.419511 13 H 2.777280 2.463772 3.440110 2.096557 3.046127 14 C 3.631749 4.030909 4.511329 3.781942 3.783629 15 H 3.979118 4.604851 4.699896 4.031287 3.744721 16 H 4.496513 4.739184 5.450379 4.531886 4.594227 11 12 13 14 15 11 C 0.000000 12 H 1.073516 0.000000 13 H 1.075254 1.820546 0.000000 14 C 4.484490 5.006409 4.893423 0.000000 15 H 4.893423 5.317594 5.480925 1.075254 0.000000 16 H 5.006409 5.432474 5.317594 1.073516 1.820546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247688 1.497372 -0.131822 2 1 0 1.312133 1.453587 -0.292504 3 6 0 -0.247688 0.731609 1.069008 4 1 0 0.106066 1.218967 1.974531 5 1 0 -1.333161 0.749727 1.100416 6 6 0 0.247688 -0.731609 1.069008 7 1 0 1.333161 -0.749727 1.100416 8 1 0 -0.106066 -1.218967 1.974531 9 6 0 -0.247688 -1.497372 -0.131822 10 1 0 -1.312133 -1.453587 -0.292504 11 6 0 0.510489 -2.183360 -0.960210 12 1 0 0.100860 -2.714364 -1.798468 13 1 0 1.578116 -2.240465 -0.845829 14 6 0 -0.510489 2.183360 -0.960210 15 1 0 -1.578116 2.240465 -0.845829 16 1 0 -0.100860 2.714364 -1.798468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901502 2.1438242 1.7624679 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5893464325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691550115 A.U. after 12 cycles Convg = 0.6037D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461158 -0.000521148 -0.000833771 2 1 -0.000893030 0.000055466 -0.000125003 3 6 -0.003231256 0.000782880 0.001043058 4 1 0.000617886 -0.000101136 -0.000102069 5 1 0.000326523 -0.000356490 -0.000606471 6 6 0.003326459 0.000984127 -0.000328715 7 1 -0.000380484 -0.000645065 0.000201575 8 1 -0.000627966 -0.000085961 0.000026432 9 6 -0.000538151 -0.000907890 0.000256057 10 1 0.000889041 -0.000129515 0.000095067 11 6 0.000253015 -0.000433893 -0.000898627 12 1 -0.000519898 0.000135696 0.000472974 13 1 -0.000411829 0.000793963 0.000623729 14 6 -0.000325406 -0.000909712 0.000355451 15 1 0.000506428 0.000961841 0.000086085 16 1 0.000547512 0.000376838 -0.000265773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326459 RMS 0.000863682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002060397 RMS 0.000498211 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= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24239658D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925881 RMS(Int)= 0.00166197 Iteration 2 RMS(Cart)= 0.00208971 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 ClnCor: largest displacement from symmetrization is 2.80D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R2 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R3 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R4 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R5 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R6 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R7 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R8 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R9 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R10 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R11 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R12 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R13 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R14 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R15 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 A1 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A2 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A3 2.18557 -0.00084 0.00110 -0.00446 -0.00340 2.18216 A4 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A5 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A6 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A7 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A8 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A9 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A10 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A11 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A12 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A13 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A14 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A15 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A16 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A17 2.18557 -0.00084 0.00110 -0.00446 -0.00340 2.18216 A18 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A19 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A20 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A21 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A22 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A23 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 1.19026 -0.00040 -0.03177 -0.04741 -0.07920 1.11106 D2 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D3 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D4 -1.95393 -0.00023 -0.03467 -0.02914 -0.06380 -2.01773 D5 0.09250 0.00009 -0.03561 -0.02231 -0.05791 0.03459 D6 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D7 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 D8 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D9 -0.01459 0.00026 0.00230 0.00459 0.00691 -0.00768 D10 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D11 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D12 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D13 -1.07382 -0.00001 -0.00175 -0.04400 -0.04574 -1.11955 D14 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D15 0.99432 0.00002 -0.00059 -0.04080 -0.04139 0.95293 D16 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D17 -3.08017 -0.00028 0.00125 -0.04796 -0.04671 -3.12688 D18 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D19 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D20 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D21 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D22 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D23 0.09250 0.00009 -0.03561 -0.02231 -0.05791 0.03459 D24 1.19026 -0.00040 -0.03177 -0.04741 -0.07920 1.11106 D25 -1.95393 -0.00023 -0.03467 -0.02914 -0.06380 -2.01773 D26 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D27 -0.01459 0.00026 0.00230 0.00459 0.00691 -0.00768 D28 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D29 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.190580 0.001800 NO RMS Displacement 0.059598 0.001200 NO Predicted change in Energy=-1.164226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817591 0.207333 -0.079618 2 1 0 -1.252919 0.427498 -0.969847 3 6 0 -1.395922 0.965049 1.154581 4 1 0 -1.564152 2.027591 0.997527 5 1 0 -2.003278 0.663368 2.001848 6 6 0 0.101809 0.750754 1.485054 7 1 0 0.709915 1.066357 0.643415 8 1 0 0.361502 1.385814 2.328394 9 6 0 0.405278 -0.685378 1.832351 10 1 0 -0.169493 -1.092972 2.646809 11 6 0 1.304910 -1.433609 1.231414 12 1 0 1.488347 -2.448462 1.529008 13 1 0 1.902021 -1.062362 0.418622 14 6 0 -2.804318 -0.660953 -0.132186 15 1 0 -3.394515 -0.903879 0.732481 16 1 0 -3.069488 -1.163095 -1.043052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076956 0.000000 3 C 1.508371 2.196043 0.000000 4 H 2.130214 2.554941 1.087181 0.000000 5 H 2.138913 3.074028 1.085244 1.750028 0.000000 6 C 2.535272 2.822467 1.548655 2.154860 2.169355 7 H 2.765680 2.619823 2.169355 2.494142 3.060907 8 H 3.454820 3.795144 2.154860 2.427185 2.494142 9 C 3.064915 3.440992 2.535272 3.454820 2.765680 10 H 3.440992 4.070116 2.822467 3.795144 2.619823 11 C 3.763178 3.853798 3.613026 4.501791 3.991865 12 H 4.535433 4.693609 4.484558 5.443829 4.700905 13 H 3.961803 3.755153 3.940617 4.679455 4.553692 14 C 1.315414 2.072014 2.506637 3.168995 2.636209 15 H 2.093081 3.042519 2.768652 3.466121 2.450122 16 H 2.091297 2.415630 3.487034 4.075595 3.707315 6 7 8 9 10 6 C 0.000000 7 H 1.085244 0.000000 8 H 1.087181 1.750028 0.000000 9 C 1.508371 2.138913 2.130214 0.000000 10 H 2.196043 3.074028 2.554941 1.076956 0.000000 11 C 2.506637 2.636209 3.168995 1.315414 2.072014 12 H 3.487034 3.707315 4.075595 2.091297 2.415630 13 H 2.768652 2.450122 3.466121 2.093081 3.042519 14 C 3.613026 3.991865 4.501791 3.763178 3.853798 15 H 3.940617 4.553692 4.679455 3.961803 3.755153 16 H 4.484558 4.700905 5.443829 4.535433 4.693609 11 12 13 14 15 11 C 0.000000 12 H 1.073376 0.000000 13 H 1.074707 1.823555 0.000000 14 C 4.397972 4.937786 4.755433 0.000000 15 H 4.755433 5.182908 5.308193 1.074707 0.000000 16 H 4.937786 5.389018 5.182908 1.073376 1.823555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256446 1.510848 -0.111614 2 1 0 1.328187 1.541875 -0.212823 3 6 0 -0.256446 0.730629 1.073031 4 1 0 0.076301 1.211191 1.989710 5 1 0 -1.341649 0.736387 1.080549 6 6 0 0.256446 -0.730629 1.073031 7 1 0 1.341649 -0.736387 1.080549 8 1 0 -0.076301 -1.211191 1.989710 9 6 0 -0.256446 -1.510848 -0.111614 10 1 0 -1.328187 -1.541875 -0.212823 11 6 0 0.498832 -2.141660 -0.984509 12 1 0 0.078425 -2.693368 -1.803663 13 1 0 1.571300 -2.138983 -0.915218 14 6 0 -0.498832 2.141660 -0.984509 15 1 0 -1.571300 2.138983 -0.915218 16 1 0 -0.078425 2.693368 -1.803663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598354 2.1814052 1.7816239 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7203429863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691646682 A.U. after 11 cycles Convg = 0.3066D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454778 0.000916122 -0.000296853 2 1 0.000269214 -0.000356744 0.000180609 3 6 -0.000819456 0.000235068 -0.000115093 4 1 0.000025952 -0.000097287 -0.000129213 5 1 0.000208170 -0.000228536 -0.000166281 6 6 0.000832796 0.000012526 0.000215187 7 1 -0.000234459 -0.000259389 -0.000030971 8 1 -0.000039637 -0.000156714 0.000026529 9 6 0.000526066 0.000407017 0.000831755 10 1 -0.000294087 -0.000104916 -0.000367243 11 6 0.000785212 -0.000133588 0.000044217 12 1 -0.000348031 -0.000054705 -0.000123915 13 1 -0.000347919 0.000057597 -0.000138529 14 6 -0.000791994 0.000007712 -0.000095104 15 1 0.000346335 -0.000087007 0.000126640 16 1 0.000336617 -0.000157157 0.000038266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916122 RMS 0.000363778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000980659 RMS 0.000209710 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= -9.66D-05 DEPred=-1.16D-04 R= 8.29D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2450D-01 Trust test= 8.29D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10626990D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82464 0.23073 -0.05537 Iteration 1 RMS(Cart)= 0.01179094 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009256 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 ClnCor: largest displacement from symmetrization is 4.60D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R2 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R3 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R4 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R5 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R6 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R7 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R8 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R9 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R10 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R11 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R12 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R13 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R14 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R15 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 A1 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A2 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A3 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A4 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A5 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A6 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A7 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A8 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A9 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A10 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A11 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A12 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A13 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A14 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A15 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A16 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A17 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A18 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A19 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A20 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A21 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A22 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A23 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D2 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D3 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D4 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D5 0.03459 -0.00010 -0.00257 -0.00862 -0.01120 0.02339 D6 2.16857 -0.00022 -0.00200 -0.01152 -0.01352 2.15504 D7 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 D8 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D9 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D10 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D11 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D12 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D13 -1.11955 0.00005 0.00740 -0.01778 -0.01039 -1.12994 D14 -1.08697 -0.00004 0.00784 -0.02034 -0.01249 -1.09947 D15 0.95293 0.00005 0.00705 -0.01774 -0.01069 0.94224 D16 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D17 -3.12688 -0.00013 0.00864 -0.02293 -0.01429 -3.14118 D18 -1.08697 -0.00004 0.00784 -0.02034 -0.01249 -1.09947 D19 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D20 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D21 2.16857 -0.00022 -0.00200 -0.01152 -0.01352 2.15504 D22 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D23 0.03459 -0.00010 -0.00257 -0.00862 -0.01120 0.02339 D24 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D25 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D26 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D27 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D28 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D29 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.036975 0.001800 NO RMS Displacement 0.011829 0.001200 NO Predicted change in Energy=-2.793427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818375 0.215950 -0.081770 2 1 0 -1.253072 0.438160 -0.970912 3 6 0 -1.396855 0.967905 1.156303 4 1 0 -1.565979 2.030950 1.004990 5 1 0 -2.002088 0.658859 2.001993 6 6 0 0.103066 0.753904 1.485761 7 1 0 0.708319 1.063345 0.640230 8 1 0 0.363909 1.393220 2.325283 9 6 0 0.406774 -0.680783 1.839845 10 1 0 -0.168395 -1.086103 2.654961 11 6 0 1.295533 -1.435658 1.230561 12 1 0 1.469699 -2.453460 1.523284 13 1 0 1.882454 -1.069274 0.408380 14 6 0 -2.795209 -0.663875 -0.133343 15 1 0 -3.376067 -0.917728 0.734331 16 1 0 -3.051608 -1.172358 -1.043093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076809 0.000000 3 C 1.508622 2.196895 0.000000 4 H 2.130487 2.557162 1.086997 0.000000 5 H 2.138220 3.073743 1.084900 1.751239 0.000000 6 C 2.537416 2.823835 1.550517 2.155852 2.169608 7 H 2.761077 2.614133 2.169608 2.498348 3.060116 8 H 3.455753 3.793635 2.155852 2.423703 2.498348 9 C 3.073764 3.450721 2.537416 3.455753 2.761077 10 H 3.450721 4.080056 2.823835 3.793635 2.614133 11 C 3.761176 3.853967 3.609929 4.500723 3.982011 12 H 4.529170 4.689985 4.478565 5.440027 4.687109 13 H 3.948188 3.742503 3.932348 4.675364 4.540453 14 C 1.315658 2.072242 2.506249 3.173152 2.634070 15 H 2.092283 3.041939 2.766035 3.470500 2.445488 16 H 2.091029 2.415307 3.486585 4.082024 3.705050 6 7 8 9 10 6 C 0.000000 7 H 1.084900 0.000000 8 H 1.086997 1.751239 0.000000 9 C 1.508622 2.138220 2.130487 0.000000 10 H 2.196895 3.073743 2.557162 1.076809 0.000000 11 C 2.506249 2.634070 3.173152 1.315658 2.072242 12 H 3.486585 3.705050 4.082024 2.091029 2.415307 13 H 2.766035 2.445488 3.470500 2.092283 3.041939 14 C 3.609929 3.982011 4.500723 3.761176 3.853967 15 H 3.932348 4.540453 4.675364 3.948188 3.742503 16 H 4.478565 4.687109 5.440027 4.529170 4.689985 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074567 1.824650 0.000000 14 C 4.380645 4.912887 4.726346 0.000000 15 H 4.726346 5.144159 5.270793 1.074567 0.000000 16 H 4.912887 5.354412 5.144159 1.073285 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258359 1.515010 -0.106152 2 1 0 1.330149 1.546744 -0.205029 3 6 0 -0.258359 0.730942 1.074602 4 1 0 0.068986 1.209887 1.993851 5 1 0 -1.343257 0.732624 1.074815 6 6 0 0.258359 -0.730942 1.074602 7 1 0 1.343257 -0.732624 1.074815 8 1 0 -0.068986 -1.209887 1.993851 9 6 0 -0.258359 -1.515010 -0.106152 10 1 0 -1.330149 -1.546744 -0.205029 11 6 0 0.496229 -2.133370 -0.988866 12 1 0 0.074274 -2.676175 -1.813036 13 1 0 1.568959 -2.117470 -0.928101 14 6 0 -0.496229 2.133370 -0.988866 15 1 0 -1.568959 2.117470 -0.928101 16 1 0 -0.074274 2.676175 -1.813036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302298 2.1899977 1.7854536 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7389070364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691662672 A.U. after 9 cycles Convg = 0.8520D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282278 -0.000351871 0.000320783 2 1 -0.000061040 0.000160751 -0.000011574 3 6 -0.000276120 0.000166987 -0.000328622 4 1 -0.000017809 -0.000010039 0.000062606 5 1 -0.000029257 0.000013708 -0.000000699 6 6 0.000277899 -0.000133962 0.000341973 7 1 0.000030352 0.000006610 0.000008913 8 1 0.000019131 0.000034579 -0.000052686 9 6 -0.000301401 -0.000003054 -0.000464267 10 1 0.000075155 0.000101238 0.000117487 11 6 -0.000197413 -0.000056516 -0.000118003 12 1 0.000138079 0.000046440 0.000081299 13 1 0.000106223 0.000003235 0.000069092 14 6 0.000186801 -0.000140437 0.000038381 15 1 -0.000102815 0.000060022 -0.000043519 16 1 -0.000130065 0.000102309 -0.000021165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464267 RMS 0.000165024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209538 RMS 0.000086422 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= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7564D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04227 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76114268D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70490 0.27246 0.01762 0.00502 Iteration 1 RMS(Cart)= 0.00697449 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 1.64D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R2 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R3 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R4 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R5 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R6 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R7 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R8 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R9 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R10 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R11 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R12 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R13 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R14 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R15 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 A1 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A2 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A3 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A4 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A5 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A6 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A7 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A8 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A9 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A10 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A11 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A12 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A13 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A14 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A15 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A16 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A17 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A18 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A19 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A20 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A21 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A22 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A23 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D2 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D3 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D4 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D5 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D6 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D7 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 D8 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D9 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D10 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D11 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D12 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D13 -1.12994 0.00011 0.00416 0.00589 0.01005 -1.11990 D14 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D15 0.94224 -0.00001 0.00411 0.00386 0.00797 0.95021 D16 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D17 -3.14118 -0.00003 0.00523 0.00246 0.00769 -3.13348 D18 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D19 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D20 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D21 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D22 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D23 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D24 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D25 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D26 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D27 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D28 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D29 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019989 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816922 0.211034 -0.080035 2 1 0 -1.248812 0.427582 -0.968796 3 6 0 -1.396514 0.968494 1.154722 4 1 0 -1.564432 2.031050 0.998797 5 1 0 -2.003475 0.663661 2.000728 6 6 0 0.102721 0.753260 1.487319 7 1 0 0.710097 1.065772 0.644417 8 1 0 0.362148 1.389141 2.329867 9 6 0 0.404939 -0.682960 1.835242 10 1 0 -0.173532 -1.091804 2.646264 11 6 0 1.299349 -1.433645 1.228976 12 1 0 1.475366 -2.451529 1.520312 13 1 0 1.892188 -1.062572 0.413149 14 6 0 -2.798878 -0.663183 -0.130664 15 1 0 -3.384955 -0.908732 0.735908 16 1 0 -3.057179 -1.172514 -1.039404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 C 1.508348 2.196300 0.000000 4 H 2.130749 2.557763 1.086985 0.000000 5 H 2.137580 3.072999 1.084920 1.751108 0.000000 6 C 2.536856 2.822270 1.550694 2.156572 2.169719 7 H 2.764278 2.616690 2.169719 2.496163 3.060188 8 H 3.455997 3.794861 2.156572 2.428067 2.496163 9 C 3.066623 3.439597 2.536856 3.455997 2.764278 10 H 3.439597 4.066132 2.822270 3.794861 2.616690 11 C 3.758939 3.845451 3.611573 4.500926 3.987849 12 H 4.526534 4.680394 4.480837 5.441127 4.694416 13 H 3.952569 3.741152 3.935825 4.675650 4.547140 14 C 1.315696 2.072423 2.506234 3.171502 2.633631 15 H 2.092454 3.042179 2.766456 3.467813 2.445542 16 H 2.091131 2.415674 3.486533 4.079875 3.704624 6 7 8 9 10 6 C 0.000000 7 H 1.084920 0.000000 8 H 1.086985 1.751108 0.000000 9 C 1.508348 2.137580 2.130749 0.000000 10 H 2.196300 3.072999 2.557763 1.076819 0.000000 11 C 2.506234 2.633631 3.171502 1.315696 2.072423 12 H 3.486533 3.704624 4.079875 2.091131 2.415674 13 H 2.766456 2.445542 3.467813 2.092454 3.042179 14 C 3.611573 3.987849 4.500926 3.758939 3.845451 15 H 3.935825 4.547140 4.675650 3.952569 3.741152 16 H 4.480837 4.694416 5.441127 4.526534 4.680394 11 12 13 14 15 11 C 0.000000 12 H 1.073288 0.000000 13 H 1.074582 1.824487 0.000000 14 C 4.386080 4.918645 4.739340 0.000000 15 H 4.739340 5.159286 5.289241 1.074582 0.000000 16 H 4.918645 5.360223 5.159286 1.073288 1.824487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256651 1.511679 -0.109461 2 1 0 1.328095 1.539324 -0.213298 3 6 0 -0.256651 0.731637 1.075093 4 1 0 0.074900 1.211721 1.992224 5 1 0 -1.341556 0.735809 1.079240 6 6 0 0.256651 -0.731637 1.075093 7 1 0 1.341556 -0.735809 1.079240 8 1 0 -0.074900 -1.211721 1.992224 9 6 0 -0.256651 -1.511679 -0.109461 10 1 0 -1.328095 -1.539324 -0.213298 11 6 0 0.499824 -2.135322 -0.986883 12 1 0 0.079871 -2.678921 -1.811557 13 1 0 1.572230 -2.126526 -0.919103 14 6 0 -0.499824 2.135322 -0.986883 15 1 0 -1.572230 2.126526 -0.919103 16 1 0 -0.079871 2.678921 -1.811557 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385451 2.1889603 1.7850023 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7517996381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691666872 A.U. after 9 cycles Convg = 0.6139D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004285 -0.000012144 0.000000275 2 1 -0.000005016 -0.000005158 -0.000013030 3 6 -0.000116955 -0.000040472 -0.000001728 4 1 0.000024551 -0.000022509 0.000006427 5 1 0.000002734 0.000020978 0.000041557 6 6 0.000112569 -0.000040932 -0.000031181 7 1 0.000000770 0.000044056 -0.000015266 8 1 -0.000026268 -0.000009365 -0.000019313 9 6 0.000003152 -0.000008885 -0.000008777 10 1 0.000004028 -0.000013183 0.000005615 11 6 -0.000032648 0.000036932 0.000049820 12 1 -0.000007287 -0.000000580 -0.000009555 13 1 0.000006524 0.000000544 -0.000000691 14 6 0.000037759 0.000057918 -0.000011475 15 1 -0.000006467 0.000000512 0.000001118 16 1 0.000006840 -0.000007712 0.000006203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116955 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062000 RMS 0.000018918 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= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5328D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65385828D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83477 0.11309 0.04654 -0.00334 0.00895 Iteration 1 RMS(Cart)= 0.00188471 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R2 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R3 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R4 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R5 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R6 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R7 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R8 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R9 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R10 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R11 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R12 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 A1 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A2 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A3 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A4 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A5 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A6 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A7 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A8 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A9 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A10 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A11 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A12 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A13 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A14 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A15 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A16 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A17 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A18 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A19 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A20 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A21 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A22 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D2 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D3 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D4 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D5 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D6 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D7 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 D8 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D9 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D10 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D11 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D12 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D13 -1.11990 -0.00004 -0.00076 0.00011 -0.00065 -1.12055 D14 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D15 0.95021 0.00000 -0.00049 0.00058 0.00009 0.95030 D16 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D17 -3.13348 0.00003 -0.00034 0.00083 0.00050 -3.13298 D18 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D19 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D20 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D21 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D22 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D23 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D24 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D25 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D26 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D27 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D28 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D29 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006164 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707411D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817470 0.210505 -0.079902 2 1 0 -1.248477 0.425888 -0.968392 3 6 0 -1.396701 0.967676 1.154885 4 1 0 -1.564642 2.030219 0.999103 5 1 0 -2.003195 0.662926 2.001300 6 6 0 0.102839 0.752771 1.486628 7 1 0 0.709771 1.065669 0.643507 8 1 0 0.362291 1.388740 2.329062 9 6 0 0.405440 -0.683296 1.834759 10 1 0 -0.174007 -1.092703 2.644811 11 6 0 1.301420 -1.433194 1.229953 12 1 0 1.477576 -2.451044 1.521316 13 1 0 1.895450 -1.061571 0.415234 14 6 0 -2.800862 -0.661992 -0.130977 15 1 0 -3.388030 -0.906270 0.735224 16 1 0 -3.059296 -1.171268 -1.039708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508327 2.196317 0.000000 4 H 2.130618 2.558295 1.086954 0.000000 5 H 2.137892 3.073248 1.084954 1.751061 0.000000 6 C 2.536859 2.821352 1.550760 2.156396 2.169870 7 H 2.764339 2.615773 2.169870 2.495948 3.060390 8 H 3.455822 3.794056 2.156396 2.427624 2.495948 9 C 3.066943 3.438515 2.536859 3.455822 2.764339 10 H 3.438515 4.063968 2.821352 3.794056 2.615773 11 C 3.760976 3.845891 3.612433 4.501425 3.988631 12 H 4.528252 4.680464 4.481449 5.441462 4.694993 13 H 3.955895 3.743157 3.937408 4.676783 4.548508 14 C 1.315644 2.072352 2.506177 3.170697 2.634063 15 H 2.092433 3.042143 2.766437 3.466604 2.446036 16 H 2.091089 2.415586 3.486479 4.079247 3.705043 6 7 8 9 10 6 C 0.000000 7 H 1.084954 0.000000 8 H 1.086954 1.751061 0.000000 9 C 1.508327 2.137892 2.130618 0.000000 10 H 2.196317 3.073248 2.558295 1.076827 0.000000 11 C 2.506177 2.634063 3.170697 1.315644 2.072352 12 H 3.486479 3.705043 4.079247 2.091089 2.415586 13 H 2.766437 2.446036 3.466604 2.092433 3.042143 14 C 3.612433 3.988631 4.501425 3.760976 3.845891 15 H 3.937408 4.548508 4.676783 3.955895 3.743157 16 H 4.481449 4.694993 5.441462 4.528252 4.680464 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074589 1.824464 0.000000 14 C 4.390398 4.922988 4.744823 0.000000 15 H 4.744823 5.165113 5.295438 1.074589 0.000000 16 H 4.922988 5.364687 5.165113 1.073285 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256782 1.511819 -0.109866 2 1 0 1.328185 1.537818 -0.214636 3 6 0 -0.256782 0.731627 1.074450 4 1 0 0.074860 1.211501 1.991621 5 1 0 -1.341720 0.735721 1.078850 6 6 0 0.256782 -0.731627 1.074450 7 1 0 1.341720 -0.735721 1.078850 8 1 0 -0.074860 -1.211501 1.991621 9 6 0 -0.256782 -1.511819 -0.109866 10 1 0 -1.328185 -1.537818 -0.214636 11 6 0 0.499368 -2.137646 -0.985935 12 1 0 0.079233 -2.681173 -1.810560 13 1 0 1.571732 -2.130745 -0.917170 14 6 0 -0.499368 2.137646 -0.985935 15 1 0 -1.571732 2.130745 -0.917170 16 1 0 -0.079233 2.681173 -1.810560 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7350206277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691667013 A.U. after 8 cycles Convg = 0.8261D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009935 0.000009684 0.000014375 2 1 0.000003000 -0.000003344 0.000002841 3 6 -0.000031728 0.000007972 -0.000026375 4 1 0.000005744 0.000007556 0.000003038 5 1 0.000012341 -0.000001372 -0.000001926 6 6 0.000031321 -0.000015517 0.000023325 7 1 -0.000012478 -0.000001175 0.000000896 8 1 -0.000004904 0.000008037 0.000003266 9 6 -0.000008454 0.000017805 -0.000003262 10 1 -0.000003188 -0.000000143 -0.000004251 11 6 0.000009406 -0.000014999 -0.000006107 12 1 0.000003012 0.000000819 0.000002154 13 1 -0.000002428 -0.000000887 -0.000002668 14 6 -0.000010973 -0.000014085 -0.000005651 15 1 0.000002235 -0.000002707 0.000001214 16 1 -0.000002841 0.000002357 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031728 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018436 RMS 0.000005624 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22665 0.26403 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.13020453D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97031 0.08216 -0.03730 -0.01626 0.00110 Iteration 1 RMS(Cart)= 0.00033090 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 5.23D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R2 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R3 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R4 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R6 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R7 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R8 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R9 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R11 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R12 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A2 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A3 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A4 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A5 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A6 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A7 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A8 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A9 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A10 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A11 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A12 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A13 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A14 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A15 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A16 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A17 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A18 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A19 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A20 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A21 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A22 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A23 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D2 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D3 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D4 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D5 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D6 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D7 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 D8 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D9 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D10 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D11 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D12 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D13 -1.12055 0.00001 0.00044 0.00015 0.00059 -1.11996 D14 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D15 0.95030 0.00000 0.00030 0.00013 0.00042 0.95072 D16 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D17 -3.13298 0.00000 0.00022 0.00027 0.00049 -3.13250 D18 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D19 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D20 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D21 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D22 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D23 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D24 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D25 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D26 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D27 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D28 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D29 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.009867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3156 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.085 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.085 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3156 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3188 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7073 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.9739 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2864 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9813 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.0435 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4587 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.3928 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.5558 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.5558 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.3928 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.0435 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.4587 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.9813 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.2864 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.3188 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.9739 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.7073 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8384 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8624 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.299 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8384 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0476 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.213 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -56.1076 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -115.9057 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 1.8337 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 123.9391 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.7218 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -0.1058 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -0.3268 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 179.8456 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 58.1452 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 175.1226 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -64.2028 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -62.5294 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 54.448 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 175.1226 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -179.5068 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -62.5294 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 58.1452 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -56.1076 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 123.9391 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -178.213 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 1.8337 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 64.0476 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -115.9057 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.8456 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -0.3268 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.1058 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817470 0.210505 -0.079902 2 1 0 -1.248477 0.425888 -0.968392 3 6 0 -1.396701 0.967676 1.154885 4 1 0 -1.564642 2.030219 0.999103 5 1 0 -2.003195 0.662926 2.001300 6 6 0 0.102839 0.752771 1.486628 7 1 0 0.709771 1.065669 0.643507 8 1 0 0.362291 1.388740 2.329062 9 6 0 0.405440 -0.683296 1.834759 10 1 0 -0.174007 -1.092703 2.644811 11 6 0 1.301420 -1.433194 1.229953 12 1 0 1.477576 -2.451044 1.521316 13 1 0 1.895450 -1.061571 0.415234 14 6 0 -2.800862 -0.661992 -0.130977 15 1 0 -3.388030 -0.906270 0.735224 16 1 0 -3.059296 -1.171268 -1.039708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.508327 2.196317 0.000000 4 H 2.130618 2.558295 1.086954 0.000000 5 H 2.137892 3.073248 1.084954 1.751061 0.000000 6 C 2.536859 2.821352 1.550760 2.156396 2.169870 7 H 2.764339 2.615773 2.169870 2.495948 3.060390 8 H 3.455822 3.794056 2.156396 2.427624 2.495948 9 C 3.066943 3.438515 2.536859 3.455822 2.764339 10 H 3.438515 4.063968 2.821352 3.794056 2.615773 11 C 3.760976 3.845891 3.612433 4.501425 3.988631 12 H 4.528252 4.680464 4.481449 5.441462 4.694993 13 H 3.955895 3.743157 3.937408 4.676783 4.548508 14 C 1.315644 2.072352 2.506177 3.170697 2.634063 15 H 2.092433 3.042143 2.766437 3.466604 2.446036 16 H 2.091089 2.415586 3.486479 4.079247 3.705043 6 7 8 9 10 6 C 0.000000 7 H 1.084954 0.000000 8 H 1.086954 1.751061 0.000000 9 C 1.508327 2.137892 2.130618 0.000000 10 H 2.196317 3.073248 2.558295 1.076827 0.000000 11 C 2.506177 2.634063 3.170697 1.315644 2.072352 12 H 3.486479 3.705043 4.079247 2.091089 2.415586 13 H 2.766437 2.446036 3.466604 2.092433 3.042143 14 C 3.612433 3.988631 4.501425 3.760976 3.845891 15 H 3.937408 4.548508 4.676783 3.955895 3.743157 16 H 4.481449 4.694993 5.441462 4.528252 4.680464 11 12 13 14 15 11 C 0.000000 12 H 1.073285 0.000000 13 H 1.074589 1.824464 0.000000 14 C 4.390398 4.922988 4.744823 0.000000 15 H 4.744823 5.165113 5.295438 1.074589 0.000000 16 H 4.922988 5.364687 5.165113 1.073285 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256782 1.511819 -0.109866 2 1 0 1.328185 1.537818 -0.214636 3 6 0 -0.256782 0.731627 1.074450 4 1 0 0.074860 1.211501 1.991621 5 1 0 -1.341720 0.735721 1.078850 6 6 0 0.256782 -0.731627 1.074450 7 1 0 1.341720 -0.735721 1.078850 8 1 0 -0.074860 -1.211501 1.991621 9 6 0 -0.256782 -1.511819 -0.109866 10 1 0 -1.328185 -1.537818 -0.214636 11 6 0 0.499368 -2.137646 -0.985935 12 1 0 0.079233 -2.681173 -1.810560 13 1 0 1.571732 -2.130745 -0.917170 14 6 0 -0.499368 2.137646 -0.985935 15 1 0 -1.571732 2.130745 -0.917170 16 1 0 -0.079233 2.681173 -1.810560 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266743 0.398151 0.267084 -0.048825 -0.050525 -0.090300 2 H 0.398151 0.461019 -0.041260 -0.000154 0.002267 -0.000404 3 C 0.267084 -0.041260 5.458647 0.387698 0.391224 0.248406 4 H -0.048825 -0.000154 0.387698 0.503827 -0.023227 -0.045026 5 H -0.050525 0.002267 0.391224 -0.023227 0.500997 -0.041192 6 C -0.090300 -0.000404 0.248406 -0.045026 -0.041192 5.458647 7 H -0.001260 0.001946 -0.041192 -0.001292 0.002907 0.391224 8 H 0.003923 -0.000024 -0.045026 -0.001411 -0.001292 0.387698 9 C 0.001770 0.000186 -0.090300 0.003923 -0.001260 0.267084 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 -0.041260 11 C 0.000695 0.000059 0.000849 -0.000049 0.000081 -0.078352 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.002631 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 -0.001965 14 C 0.549008 -0.040203 -0.078352 0.000533 0.001955 0.000849 15 H -0.055068 0.002328 -0.001965 0.000080 0.002358 0.000001 16 H -0.051147 -0.002165 0.002631 -0.000064 0.000056 -0.000071 7 8 9 10 11 12 1 C -0.001260 0.003923 0.001770 0.000186 0.000695 0.000006 2 H 0.001946 -0.000024 0.000186 0.000019 0.000059 0.000001 3 C -0.041192 -0.045026 -0.090300 -0.000404 0.000849 -0.000071 4 H -0.001292 -0.001411 0.003923 -0.000024 -0.000049 0.000001 5 H 0.002907 -0.001292 -0.001260 0.001946 0.000081 0.000001 6 C 0.391224 0.387698 0.267084 -0.041260 -0.078352 0.002631 7 H 0.500997 -0.023227 -0.050525 0.002267 0.001955 0.000056 8 H -0.023227 0.503827 -0.048825 -0.000154 0.000533 -0.000064 9 C -0.050525 -0.048825 5.266743 0.398151 0.549008 -0.051147 10 H 0.002267 -0.000154 0.398151 0.461019 -0.040203 -0.002165 11 C 0.001955 0.000533 0.549008 -0.040203 5.187656 0.396373 12 H 0.000056 -0.000064 -0.051147 -0.002165 0.396373 0.467190 13 H 0.002358 0.000080 -0.055068 0.002328 0.399980 -0.021818 14 C 0.000081 -0.000049 0.000695 0.000059 -0.000064 0.000004 15 H 0.000004 0.000000 0.000027 0.000028 0.000000 0.000000 16 H 0.000001 0.000001 0.000006 0.000001 0.000004 0.000000 13 14 15 16 1 C 0.000027 0.549008 -0.055068 -0.051147 2 H 0.000028 -0.040203 0.002328 -0.002165 3 C 0.000001 -0.078352 -0.001965 0.002631 4 H 0.000000 0.000533 0.000080 -0.000064 5 H 0.000004 0.001955 0.002358 0.000056 6 C -0.001965 0.000849 0.000001 -0.000071 7 H 0.002358 0.000081 0.000004 0.000001 8 H 0.000080 -0.000049 0.000000 0.000001 9 C -0.055068 0.000695 0.000027 0.000006 10 H 0.002328 0.000059 0.000028 0.000001 11 C 0.399980 -0.000064 0.000000 0.000004 12 H -0.021818 0.000004 0.000000 0.000000 13 H 0.471999 0.000000 0.000000 0.000000 14 C 0.000000 5.187656 0.399980 0.396373 15 H 0.000000 0.399980 0.471999 -0.021818 16 H 0.000000 0.396373 -0.021818 0.467190 Mulliken atomic charges: 1 1 C -0.190466 2 H 0.218206 3 C -0.457970 4 H 0.224010 5 H 0.213699 6 C -0.457970 7 H 0.213699 8 H 0.224010 9 C -0.190466 10 H 0.218206 11 C -0.418525 12 H 0.209002 13 H 0.202046 14 C -0.418525 15 H 0.202046 16 H 0.209002 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027740 3 C -0.020262 6 C -0.020262 9 C 0.027740 11 C -0.007477 14 C -0.007477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3017 YY= -41.7992 ZZ= -38.3918 XY= 0.1599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5293 YY= -2.9683 ZZ= 0.4391 XY= 0.1599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9288 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1586 XYZ= 0.7348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9578 YYYY= -702.9511 ZZZZ= -250.2679 XXXY= 34.7122 XXXZ= 0.0000 YYYX= 40.9787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1963 XXZZ= -62.3004 YYZZ= -134.0426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5193 N-N= 2.187350206277D+02 E-N=-9.757211384605D+02 KE= 2.312793724429D+02 Symmetry A KE= 1.166990422165D+02 Symmetry B KE= 1.145803302265D+02 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C6H10|PM1510|27-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.8174699381,0.21 05052215,-0.0799021091|H,-1.2484766978,0.4258877732,-0.9683916789|C,-1 .3967014474,0.9676757059,1.1548845062|H,-1.564641673,2.0302185427,0.99 91032773|H,-2.003194895,0.6629261173,2.0013000972|C,0.1028385076,0.752 7705424,1.4866277258|H,0.7097710074,1.0656691468,0.6435065183|H,0.3622 910575,1.3887399046,2.3290624921|C,0.4054399079,-0.6832962915,1.834759 4416|H,-0.1740069769,-1.09270345,2.6448111394|C,1.3014202732,-1.433194 2219,1.2299525515|H,1.4775760448,-2.4510439055,1.5213155419|H,1.895449 617,-1.0615711219,0.4152335002|C,-2.8008615953,-0.6619919375,-0.130977 0712|H,-3.3880298409,-0.9062697986,0.7352235407|H,-3.0592957355,-1.171 2678513,-1.0397075401||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6916 67|RMSD=8.261e-009|RMSF=1.086e-005|Dipole=0.0074685,0.1386188,0.056039 1|Quadrupole=-1.0463869,0.3152902,0.7310967,0.7542833,-1.6828395,-0.07 29171|PG=C02 [X(C6H10)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:54:29 2012.