Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=H:\Thirdyearlabs\ComputationalPhysical\Cope\Gaucheplanarout.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; ------------------------ Gauche, planar, both out ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.47856 4.58654 -1.41502 C -1.96446 4.66449 -1.01799 H -2.08151 4.33275 -0.00747 H -2.5405 4.03917 -1.66765 C -2.45283 6.11987 -1.14033 H -2.0129 6.77268 -1.86504 C 0.35051 5.48653 -0.47999 H 0.02894 5.65198 0.52704 H -0.13924 3.57534 -1.33001 H -0.36151 4.91828 -2.42554 C 1.48737 6.06897 -0.93262 H 1.80894 5.90352 -1.93965 H 2.06341 6.69428 -0.28296 C -3.43979 6.57379 -0.33012 H -3.87972 5.92097 0.39459 H -3.77911 7.58499 -0.41512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.07 estimate D2E/DX2 ! ! R4 R(1,10) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.54 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,14) 1.3552 estimate D2E/DX2 ! ! R10 R(7,8) 1.07 estimate D2E/DX2 ! ! R11 R(7,11) 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(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(2,5,14) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(5,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -150.0 estimate D2E/DX2 ! ! D12 D(9,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(9,1,7,11) 90.0 estimate D2E/DX2 ! ! D14 D(10,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(10,1,7,11) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -150.0 estimate D2E/DX2 ! ! D18 D(3,2,5,6) 150.0 estimate D2E/DX2 ! ! D19 D(3,2,5,14) -30.0 estimate D2E/DX2 ! ! D20 D(4,2,5,6) -90.0 estimate D2E/DX2 ! ! D21 D(4,2,5,14) 90.0 estimate D2E/DX2 ! ! D22 D(2,5,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(2,5,14,16) -179.9999 estimate D2E/DX2 ! ! D24 D(6,5,14,15) -180.0 estimate D2E/DX2 ! ! D25 D(6,5,14,16) 0.0001 estimate D2E/DX2 ! ! D26 D(1,7,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(8,7,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(8,7,11,13) 0.0 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 -0.478562 4.586544 -1.415017 2 6 0 -1.964460 4.664488 -1.017990 3 1 0 -2.081507 4.332752 -0.007470 4 1 0 -2.540501 4.039174 -1.667652 5 6 0 -2.452830 6.119866 -1.140331 6 1 0 -2.012900 6.772678 -1.865036 7 6 0 0.350507 5.486528 -0.479990 8 1 0 0.028936 5.651975 0.527045 9 1 0 -0.139239 3.575339 -1.330014 10 1 0 -0.361515 4.918280 -2.425537 11 6 0 1.487370 6.068967 -0.932618 12 1 0 1.808943 5.903518 -1.939653 13 1 0 2.063411 6.694281 -0.282957 14 6 0 -3.439787 6.573786 -0.330120 15 1 0 -3.879717 5.920975 0.394585 16 1 0 -3.779110 7.584990 -0.415125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.148263 1.070000 0.000000 4 H 2.148263 1.070000 1.747303 0.000000 5 C 2.514809 1.540000 2.148263 2.148263 0.000000 6 H 2.708485 2.272510 3.067328 2.790944 1.070000 7 C 1.540000 2.514809 2.732978 3.444314 2.948875 8 H 2.272510 2.708485 2.545589 3.744306 3.026256 9 H 1.070000 2.148263 2.468846 2.468846 3.444314 10 H 1.070000 2.148263 3.024610 2.468846 2.732978 11 C 2.509019 3.727598 4.075197 4.569911 3.946000 12 H 2.691159 4.077159 4.619117 4.739982 4.341478 13 H 3.490808 4.569911 4.778395 5.492083 4.632653 14 C 3.727598 2.509019 2.640315 3.003658 1.355200 15 H 4.077159 2.691159 2.432624 3.096368 2.105120 16 H 4.569911 3.490808 3.691219 3.959266 2.105120 6 7 8 9 10 6 H 0.000000 7 C 3.026256 0.000000 8 H 3.338730 1.070000 0.000000 9 H 3.744306 2.148263 2.790944 0.000000 10 H 2.545589 2.148263 3.067328 1.747303 0.000000 11 C 3.690055 1.355200 2.105120 3.003658 2.640315 12 H 3.920138 2.105120 3.052261 3.096367 2.432625 13 H 4.373263 2.105120 2.425200 3.959267 3.691218 14 C 2.105120 3.946000 3.690055 4.569911 4.075197 15 H 3.052261 4.341477 3.920137 4.739981 4.619116 16 H 2.425200 4.632655 4.373265 5.492084 4.778395 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 5.530733 5.504719 0.000000 15 H 5.530732 6.148969 6.031404 1.070000 0.000000 16 H 5.504720 6.031407 5.911505 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755364 1.012484 -0.149416 2 6 0 0.755364 1.012484 0.149416 3 1 0 0.909496 1.012484 1.208257 4 1 0 1.203129 1.886135 -0.276189 5 6 0 1.399811 -0.244921 -0.463137 6 1 0 0.985285 -0.681746 -1.347587 7 6 0 -1.399811 -0.244921 0.463137 8 1 0 -0.985285 -0.681746 1.347587 9 1 0 -1.203129 1.886135 0.276189 10 1 0 -0.909496 1.012484 -1.208257 11 6 0 -2.491938 -0.798179 -0.118009 12 1 0 -2.906464 -0.361352 -1.002458 13 1 0 -2.939703 -1.671830 0.307596 14 6 0 2.491938 -0.798179 0.118009 15 1 0 2.906463 -0.361353 1.002459 16 1 0 2.939704 -1.671829 -0.307598 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844327 1.9018215 1.6398817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 216.5363465069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.681054123 A.U. after 11 cycles Convg = 0.5719D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 5.448517 0.248842 -0.042700 -0.043007 -0.089622 -0.002712 2 C 0.248842 5.448517 0.392358 0.387871 0.271019 -0.032816 3 H -0.042700 0.392358 0.491849 -0.021926 -0.047461 0.001710 4 H -0.043007 0.387871 -0.021926 0.490635 -0.045940 0.001068 5 C -0.089622 0.271019 -0.047461 -0.045940 5.293341 0.397593 6 H -0.002712 -0.032816 0.001710 0.001068 0.397593 0.438812 7 C 0.271019 -0.089622 -0.001593 0.004053 -0.001670 0.001431 8 H -0.032816 -0.002712 0.001734 0.000056 0.001431 0.000145 9 H 0.387871 -0.043007 -0.001566 -0.001397 0.004053 0.000056 10 H 0.392358 -0.042700 0.003142 -0.001566 -0.001593 0.001734 11 C -0.084850 0.002635 0.000017 -0.000063 -0.000078 0.000237 12 H -0.001497 0.000017 0.000002 0.000001 -0.000001 0.000011 13 H 0.002624 -0.000076 0.000001 0.000000 -0.000002 0.000003 14 C 0.002635 -0.084850 -0.000016 -0.001130 0.539290 -0.038003 15 H 0.000017 -0.001497 0.001653 0.000268 -0.054481 0.001952 16 H -0.000076 0.002624 0.000058 -0.000059 -0.050820 -0.001277 7 8 9 10 11 12 1 C 0.271019 -0.032816 0.387871 0.392358 -0.084850 -0.001497 2 C -0.089622 -0.002712 -0.043007 -0.042700 0.002635 0.000017 3 H -0.001593 0.001734 -0.001566 0.003142 0.000017 0.000002 4 H 0.004053 0.000056 -0.001397 -0.001566 -0.000063 0.000001 5 C -0.001670 0.001431 0.004053 -0.001593 -0.000078 -0.000001 6 H 0.001431 0.000145 0.000056 0.001734 0.000237 0.000011 7 C 5.293341 0.397593 -0.045940 -0.047461 0.539290 -0.054481 8 H 0.397593 0.438812 0.001068 0.001710 -0.038003 0.001952 9 H -0.045940 0.001068 0.490635 -0.021926 -0.001130 0.000268 10 H -0.047461 0.001710 -0.021926 0.491849 -0.000016 0.001653 11 C 0.539290 -0.038003 -0.001130 -0.000016 5.215629 0.400176 12 H -0.054481 0.001952 0.000268 0.001653 0.400176 0.465351 13 H -0.050820 -0.001277 -0.000059 0.000058 0.394075 -0.019006 14 C -0.000078 0.000237 -0.000063 0.000017 -0.000010 0.000000 15 H -0.000001 0.000011 0.000001 0.000002 0.000000 0.000000 16 H -0.000002 0.000003 0.000000 0.000001 0.000000 0.000000 13 14 15 16 1 C 0.002624 0.002635 0.000017 -0.000076 2 C -0.000076 -0.084850 -0.001497 0.002624 3 H 0.000001 -0.000016 0.001653 0.000058 4 H 0.000000 -0.001130 0.000268 -0.000059 5 C -0.000002 0.539290 -0.054481 -0.050820 6 H 0.000003 -0.038003 0.001952 -0.001277 7 C -0.050820 -0.000078 -0.000001 -0.000002 8 H -0.001277 0.000237 0.000011 0.000003 9 H -0.000059 -0.000063 0.000001 0.000000 10 H 0.000058 0.000017 0.000002 0.000001 11 C 0.394075 -0.000010 0.000000 0.000000 12 H -0.019006 0.000000 0.000000 0.000000 13 H 0.464389 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 -0.456601 2 C -0.456601 3 H 0.222738 4 H 0.231134 5 C -0.215060 6 H 0.230057 7 C -0.215060 8 H 0.230057 9 H 0.231134 10 H 0.222738 11 C -0.427910 12 H 0.205554 13 H 0.210089 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 -0.002729 2 C -0.002729 5 C 0.014997 7 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= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5844 YY= -38.5568 ZZ= -37.8267 XY= 0.0000 XZ= 1.9847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5951 YY= 0.4325 ZZ= 1.1626 XY= 0.0000 XZ= 1.9847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7299 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.4636 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2420 YYZ= 0.0000 XYZ= 3.2811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.0511 YYYY= -212.3062 ZZZZ= -87.3637 XXXY= -0.0001 XXXZ= 28.0843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.3260 ZZZY= 0.0000 XXYY= -152.4192 XXZZ= -144.0444 YYZZ= -51.1195 XXYZ= 0.0000 YYXZ= -7.2952 ZZXY= 0.0000 N-N= 2.165363465069D+02 E-N=-9.711865201441D+02 KE= 2.311233401884D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004113111 0.012026958 0.028492399 2 6 0.009509183 0.025277356 -0.015620970 3 1 -0.003564875 -0.003774335 0.008087801 4 1 -0.006964351 -0.007367136 -0.005481370 5 6 -0.042329503 -0.002617032 0.041738706 6 1 0.003150989 -0.001912752 -0.003325581 7 6 0.043766252 0.012549681 -0.038311570 8 1 -0.003811982 -0.002656418 0.001748989 9 1 0.004359146 -0.010643453 -0.000732955 10 1 0.003184367 0.001143758 -0.008995447 11 6 -0.044303701 -0.019333034 0.024962688 12 1 0.004134079 0.003080223 -0.001571846 13 1 0.004937292 0.001584031 -0.002493979 14 6 0.039956905 -0.010717569 -0.035331278 15 1 -0.003338343 0.002421398 0.003470045 16 1 -0.004572347 0.000938326 0.003364368 ------------------------------------------------------------------- Cartesian Forces: Max 0.044303701 RMS 0.018011396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042839835 RMS 0.009034560 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=-1.46810538D-02 EMin= 2.36824084D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702766 RMS(Int)= 0.00152982 Iteration 2 RMS(Cart)= 0.00178658 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R2 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R3 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R4 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R8 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R9 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 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 0.00225 0.00000 0.00580 0.00580 2.02781 R13 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 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 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A2 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A3 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 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 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A7 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A12 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A13 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A14 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A15 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 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 0.00293 0.00000 0.01678 0.01678 2.11118 A20 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 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 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D2 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D3 1.04720 -0.00036 0.00000 -0.00474 -0.00479 1.04241 D4 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D5 -1.04720 0.00223 0.00000 0.03165 0.03186 -1.01534 D6 3.14159 0.00094 0.00000 0.01345 0.01354 -3.12806 D7 3.14159 -0.00182 0.00000 -0.02376 -0.02393 3.11766 D8 1.04720 0.00021 0.00000 0.00394 0.00397 1.05116 D9 -1.04720 -0.00109 0.00000 -0.01425 -0.01436 -1.06155 D10 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D11 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D12 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D13 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D14 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D15 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D16 0.52360 0.00080 0.00000 0.04214 0.04216 0.56576 D17 -2.61799 0.00065 0.00000 0.03671 0.03679 -2.58121 D18 2.61799 0.00261 0.00000 0.06000 0.05981 2.67781 D19 -0.52360 0.00247 0.00000 0.05457 0.05444 -0.46916 D20 -1.57080 -0.00129 0.00000 0.01795 0.01803 -1.55277 D21 1.57080 -0.00143 0.00000 0.01252 0.01265 1.58345 D22 0.00000 0.00072 0.00000 0.01840 0.01845 0.01845 D23 -3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D24 -3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D25 0.00000 0.00045 0.00000 0.00982 0.00978 0.00978 D26 0.00000 0.00072 0.00000 0.01841 0.01845 0.01845 D27 3.14159 0.00059 0.00000 0.01526 0.01530 -3.12629 D28 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D29 0.00000 0.00045 0.00000 0.00983 0.00978 0.00978 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.134334 0.001800 NO RMS Displacement 0.047182 0.001200 NO Predicted change in Energy=-7.838542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468542 4.599710 -1.404551 2 6 0 -1.969854 4.683298 -1.017423 3 1 0 -2.098719 4.337713 0.000389 4 1 0 -2.549274 4.037631 -1.669986 5 6 0 -2.509912 6.103354 -1.120503 6 1 0 -2.083986 6.727414 -1.882745 7 6 0 0.403039 5.471588 -0.510671 8 1 0 0.084375 5.589067 0.507431 9 1 0 -0.131384 3.570536 -1.329869 10 1 0 -0.342987 4.922412 -2.430258 11 6 0 1.502015 6.065558 -0.919054 12 1 0 1.834800 5.972856 -1.934998 13 1 0 2.094744 6.660645 -0.251590 14 6 0 -3.453571 6.583142 -0.341633 15 1 0 -3.886623 5.982664 0.435138 16 1 0 -3.815081 7.586554 -0.457556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552672 0.000000 3 H 2.167942 1.082578 0.000000 4 H 2.171597 1.085565 1.755905 0.000000 5 C 2.551239 1.522776 2.131423 2.137918 0.000000 6 H 2.713937 2.222660 3.042545 2.738009 1.073256 7 C 1.522776 2.551239 2.793858 3.480861 3.042418 8 H 2.222660 2.713937 2.566881 3.752893 3.105637 9 H 1.085565 2.171597 2.495707 2.485970 3.480861 10 H 1.082578 2.167942 3.054915 2.495707 2.793858 11 C 2.503501 3.738207 4.098305 4.592312 4.017159 12 H 2.733549 4.120715 4.678887 4.799524 4.422324 13 H 3.485285 4.584469 4.800483 5.518963 4.718944 14 C 3.738207 2.503500 2.644722 3.010299 1.314278 15 H 4.120715 2.733549 2.468091 3.162784 2.080845 16 H 4.584469 3.485285 3.702780 3.958169 2.083950 6 7 8 9 10 6 H 0.000000 7 C 3.105637 0.000000 8 H 3.422070 1.073256 0.000000 9 H 3.752893 2.137918 2.738009 0.000000 10 H 2.566881 2.131423 3.042545 1.755905 0.000000 11 C 3.771758 1.314278 2.066786 3.010299 2.644722 12 H 3.991112 2.080845 3.029313 3.162784 2.468091 13 H 4.486302 2.083950 2.401244 3.958170 3.702780 14 C 2.066786 4.017159 3.771758 4.592312 4.098305 15 H 3.029313 4.422324 3.991111 4.799524 4.678887 16 H 2.401244 4.718945 4.486302 5.518963 4.800483 11 12 13 14 15 11 C 0.000000 12 H 1.073071 0.000000 13 H 1.072830 1.836977 0.000000 14 C 5.015889 5.556809 5.549587 0.000000 15 H 5.556809 6.192925 6.058713 1.073071 0.000000 16 H 5.549587 6.058713 5.985462 1.072830 1.836977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762268 0.996165 -0.147125 2 6 0 0.762268 0.996164 0.147125 3 1 0 0.922029 1.008380 1.217780 4 1 0 1.212746 1.890274 -0.272504 5 6 0 1.457962 -0.227379 -0.434079 6 1 0 1.055348 -0.623248 -1.346805 7 6 0 -1.457962 -0.227379 0.434079 8 1 0 -1.055348 -0.623248 1.346805 9 1 0 -1.212746 1.890274 0.272504 10 1 0 -0.922029 1.008380 -1.217780 11 6 0 -2.505291 -0.800602 -0.115322 12 1 0 -2.918800 -0.430550 -1.033773 13 1 0 -2.973873 -1.653957 0.335434 14 6 0 2.505292 -0.800602 0.115322 15 1 0 2.918800 -0.430550 1.033773 16 1 0 2.973874 -1.653957 -0.335434 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314498 1.8576371 1.6099482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 216.6049769367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.689005755 A.U. after 11 cycles Convg = 0.4846D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002121184 0.004792869 0.006454878 2 6 0.003824802 0.006984952 -0.002391101 3 1 -0.000727928 -0.002844811 0.000557769 4 1 0.001262636 -0.001243005 -0.000310156 5 6 0.002189660 -0.005074638 0.000934500 6 1 0.001022250 -0.000485999 -0.002659614 7 6 -0.003315243 -0.002707112 -0.003619470 8 1 -0.001340952 -0.001717189 0.001899423 9 1 -0.001558879 -0.000805063 -0.000396496 10 1 0.000028109 -0.001993293 -0.002227102 11 6 -0.001158838 0.000751762 0.001182199 12 1 0.002634957 0.001729018 -0.000633008 13 1 0.001660235 0.000315306 -0.001553864 14 6 0.001410603 0.000988711 -0.000581666 15 1 -0.002154895 0.001589909 0.001778149 16 1 -0.001655332 -0.000281417 0.001565559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984952 RMS 0.002415138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005296335 RMS 0.001755608 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=-2.20130098D-03 EMin= 2.34642471D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443667 RMS(Int)= 0.00534165 Iteration 2 RMS(Cart)= 0.00742550 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R2 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R3 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R4 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R5 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R6 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R7 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R8 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R9 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 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 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R13 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 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 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A2 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A3 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 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 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A7 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A8 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A12 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A13 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A14 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A15 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 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 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A20 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 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 -1.06155 -0.00048 -0.00093 -0.00373 -0.00466 -1.06621 D2 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D3 1.04241 0.00070 -0.00031 0.02047 0.02014 1.06255 D4 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D5 -1.01534 0.00099 0.00207 0.01519 0.01724 -0.99810 D6 -3.12806 0.00085 0.00088 0.01783 0.01869 -3.10937 D7 3.11766 -0.00166 -0.00155 -0.02794 -0.02945 3.08821 D8 1.05116 -0.00033 0.00026 -0.00638 -0.00611 1.04506 D9 -1.06155 -0.00048 -0.00093 -0.00374 -0.00466 -1.06621 D10 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D11 -2.58121 0.00023 0.00239 0.13099 0.13337 -2.44784 D12 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D13 1.58345 0.00115 0.00082 0.14579 0.14667 1.73012 D14 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D15 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D16 0.56576 0.00037 0.00274 0.14143 0.14410 0.70986 D17 -2.58121 0.00023 0.00239 0.13098 0.13337 -2.44784 D18 2.67781 0.00060 0.00389 0.15365 0.15750 2.83531 D19 -0.46916 0.00045 0.00354 0.14320 0.14677 -0.32239 D20 -1.55277 0.00130 0.00117 0.15623 0.15741 -1.39536 D21 1.58345 0.00115 0.00082 0.14579 0.14667 1.73012 D22 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D23 -3.12629 0.00029 0.00099 0.01254 0.01358 -3.11272 D24 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 D25 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 D26 0.01845 0.00022 0.00120 0.00975 0.01099 0.02944 D27 -3.12629 0.00029 0.00099 0.01254 0.01358 -3.11272 D28 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12892 D29 0.00978 0.00013 0.00064 0.00174 0.00233 0.01212 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.399247 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474249 4.569113 -1.401098 2 6 0 -1.971819 4.660857 -1.039176 3 1 0 -2.120564 4.303183 -0.024761 4 1 0 -2.531761 4.005034 -1.701274 5 6 0 -2.502686 6.073855 -1.166637 6 1 0 -2.150093 6.624205 -2.022019 7 6 0 0.384552 5.423239 -0.491396 8 1 0 0.109669 5.410119 0.549350 9 1 0 -0.159267 3.531448 -1.323315 10 1 0 -0.332909 4.875594 -2.433177 11 6 0 1.416750 6.136782 -0.885388 12 1 0 1.715011 6.184128 -1.917311 13 1 0 2.008365 6.705182 -0.193454 14 6 0 -3.350414 6.635616 -0.332619 15 1 0 -3.716067 6.122360 0.538549 16 1 0 -3.715480 7.633425 -0.484153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543411 0.000000 3 H 2.162262 1.085861 0.000000 4 H 2.154447 1.087204 1.751762 0.000000 5 C 2.536488 1.514803 2.141303 2.136984 0.000000 6 H 2.723490 2.202839 3.062198 2.666197 1.076515 7 C 1.514803 2.536488 2.783502 3.461212 3.035687 8 H 2.202839 2.723490 2.555162 3.743891 3.195239 9 H 1.087204 2.154447 2.475582 2.448645 3.461212 10 H 1.085861 2.162262 3.053495 2.475582 2.783502 11 C 2.509865 3.699244 4.076194 4.560785 3.930018 12 H 2.769045 4.084629 4.672402 4.778095 4.285398 13 H 3.490640 4.553720 4.779761 5.493365 4.657814 14 C 3.699244 2.509865 2.654723 3.076259 1.315221 15 H 4.084629 2.769045 2.484423 3.301887 2.093396 16 H 4.553721 3.490640 3.720929 4.005970 2.090195 6 7 8 9 10 6 H 0.000000 7 C 3.195239 0.000000 8 H 3.632144 1.076515 0.000000 9 H 3.743891 2.136984 2.666197 0.000000 10 H 2.555162 2.141303 3.062198 1.751762 0.000000 11 C 3.775167 1.315221 2.072431 3.076259 2.654723 12 H 3.891486 2.093396 3.043128 3.301887 2.484423 13 H 4.543455 2.090195 2.415365 4.005970 3.720929 14 C 2.072431 3.930018 3.775167 4.560785 4.076194 15 H 3.043128 4.285398 3.891486 4.778095 4.672402 16 H 2.415365 4.657815 4.543455 5.493365 4.779761 11 12 13 14 15 11 C 0.000000 12 H 1.075206 0.000000 13 H 1.073246 1.824619 0.000000 14 C 4.824961 5.326689 5.361037 0.000000 15 H 5.326690 5.960845 5.800400 1.075206 0.000000 16 H 5.361037 5.800399 5.805906 1.073246 1.824619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758452 1.023645 -0.142409 2 6 0 0.758452 1.023645 0.142409 3 1 0 0.924273 1.050974 1.215186 4 1 0 1.192462 1.927709 -0.277490 5 6 0 1.449123 -0.186654 -0.451543 6 1 0 1.114647 -0.473454 -1.433764 7 6 0 -1.449123 -0.186654 0.451544 8 1 0 -1.114647 -0.473454 1.433764 9 1 0 -1.192462 1.927709 0.277490 10 1 0 -0.924273 1.050974 -1.215186 11 6 0 -2.408622 -0.867472 -0.136379 12 1 0 -2.761535 -0.618748 -1.121090 13 1 0 -2.882858 -1.703589 0.340975 14 6 0 2.408623 -0.867472 0.136379 15 1 0 2.761535 -0.618748 1.121090 16 1 0 2.882858 -1.703589 -0.340975 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913659 1.9548540 1.6650678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 217.3375723453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.690662101 A.U. after 12 cycles Convg = 0.3864D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001476356 0.001703691 0.000149121 2 6 -0.000976750 0.001750240 0.001042614 3 1 -0.000760179 -0.000138696 -0.000658659 4 1 0.000185743 0.000370568 -0.000137624 5 6 0.000653512 -0.002328814 -0.000905042 6 1 -0.000712471 -0.000252399 -0.000401420 7 6 -0.001299780 -0.002138916 -0.000636500 8 1 0.000587128 -0.000614233 0.000102408 9 1 -0.000096932 0.000243389 0.000349461 10 1 0.000639404 -0.000696264 0.000370569 11 6 0.000348323 0.001120873 -0.000573426 12 1 -0.000028277 -0.000156023 0.000296817 13 1 -0.000181633 0.000318790 -0.000030232 14 6 -0.000101311 0.000586887 0.001162657 15 1 0.000013645 0.000054797 -0.000331736 16 1 0.000253223 0.000176110 0.000200993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328814 RMS 0.000808378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001659161 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=-9.43019968D-04 EMin= 1.59253444D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727928 RMS(Int)= 0.01147047 Iteration 2 RMS(Cart)= 0.02181083 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022453 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R2 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R3 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R4 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R5 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R6 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R7 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R8 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R9 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 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 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R13 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 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 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A2 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A3 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 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 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A7 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A8 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A12 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A13 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A14 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A15 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 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 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A20 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 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 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D2 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D3 1.06255 0.00016 0.01162 -0.00035 0.01127 1.07382 D4 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D5 -0.99810 -0.00016 0.00995 -0.00615 0.00378 -0.99432 D6 -3.10937 0.00000 0.01079 -0.00325 0.00753 -3.10184 D7 3.08821 0.00002 -0.01700 0.00893 -0.00805 3.08017 D8 1.04506 -0.00007 -0.00352 0.00139 -0.00213 1.04292 D9 -1.06621 0.00009 -0.00269 0.00429 0.00161 -1.06460 D10 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D11 -2.44784 0.00060 0.07698 0.14395 0.22091 -2.22693 D12 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D13 1.73012 0.00050 0.08466 0.13913 0.22381 1.95393 D14 2.83531 0.00061 0.09091 0.12026 0.21118 3.04649 D15 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D16 0.70986 0.00041 0.08318 0.11906 0.20221 0.91207 D17 -2.44784 0.00060 0.07698 0.14395 0.22091 -2.22693 D18 2.83531 0.00061 0.09091 0.12026 0.21118 3.04649 D19 -0.32239 0.00081 0.08472 0.14515 0.22989 -0.09250 D20 -1.39536 0.00030 0.09086 0.11424 0.20511 -1.19026 D21 1.73012 0.00050 0.08466 0.13913 0.22381 1.95393 D22 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D23 -3.11272 -0.00042 0.00784 -0.03171 -0.02386 -3.13658 D24 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 D25 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 D26 0.02944 -0.00023 0.00634 -0.02120 -0.01485 0.01459 D27 -3.11272 -0.00042 0.00784 -0.03171 -0.02386 -3.13658 D28 -3.12892 -0.00002 -0.00015 0.00478 0.00462 -3.12429 D29 0.01212 -0.00021 0.00135 -0.00573 -0.00439 0.00773 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.581029 0.001800 NO RMS Displacement 0.173893 0.001200 NO Predicted change in Energy=-1.014899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475361 4.512841 -1.392340 2 6 0 -1.984262 4.623423 -1.080265 3 1 0 -2.175488 4.269470 -0.071446 4 1 0 -2.528631 3.968782 -1.756828 5 6 0 -2.493590 6.033848 -1.238599 6 1 0 -2.263016 6.497966 -2.183168 7 6 0 0.359337 5.351804 -0.457886 8 1 0 0.172300 5.188674 0.590535 9 1 0 -0.176346 3.471263 -1.301035 10 1 0 -0.292645 4.807961 -2.421460 11 6 0 1.260971 6.234632 -0.831126 12 1 0 1.467809 6.439719 -1.866176 13 1 0 1.830221 6.801641 -0.119162 14 6 0 -3.170770 6.702751 -0.329955 15 1 0 -3.408600 6.283406 0.631168 16 1 0 -3.512890 7.705961 -0.500136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544798 0.000000 3 H 2.166662 1.086079 0.000000 4 H 2.155174 1.087489 1.748038 0.000000 5 C 2.531867 1.507907 2.139268 2.129387 0.000000 6 H 2.786007 2.192717 3.071355 2.578583 1.077395 7 C 1.507907 2.531867 2.783185 3.455483 3.035439 8 H 2.192717 2.786007 2.606772 3.780645 3.341709 9 H 1.087489 2.155174 2.479031 2.447145 3.455483 10 H 1.086079 2.166662 3.059025 2.479031 2.783185 11 C 2.508859 3.631749 4.030909 4.511329 3.781942 12 H 2.777280 3.979118 4.604851 4.699896 4.031287 13 H 3.489311 4.496513 4.739184 5.450379 4.531886 14 C 3.631749 2.508859 2.641642 3.150063 1.315918 15 H 3.979118 2.777280 2.463772 3.440110 2.096557 16 H 4.496513 3.489311 3.712397 4.063810 2.092908 6 7 8 9 10 6 H 0.000000 7 C 3.341709 0.000000 8 H 3.916431 1.077395 0.000000 9 H 3.780645 2.129387 2.578583 0.000000 10 H 2.606772 2.139268 3.071356 1.748038 0.000000 11 C 3.783629 1.315918 2.073729 3.150063 2.641642 12 H 3.744721 2.096557 3.046127 3.440110 2.463772 13 H 4.594227 2.092908 2.419511 4.063810 3.712397 14 C 2.073729 3.781942 3.783629 4.511329 4.030909 15 H 3.046127 4.031286 3.744721 4.699896 4.604851 16 H 2.419511 4.531885 4.594227 5.450379 4.739184 11 12 13 14 15 11 C 0.000000 12 H 1.075254 0.000000 13 H 1.073516 1.820546 0.000000 14 C 4.484489 4.893422 5.006408 0.000000 15 H 4.893422 5.480924 5.317594 1.075254 0.000000 16 H 5.006408 5.317594 5.432474 1.073516 1.820546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760515 1.069008 -0.134974 2 6 0 0.760515 1.069008 0.134974 3 1 0 0.941489 1.100416 1.205408 4 1 0 1.189201 1.974531 -0.287977 5 6 0 1.443173 -0.131822 -0.469814 6 1 0 1.239982 -0.292504 -1.515603 7 6 0 -1.443173 -0.131822 0.469814 8 1 0 -1.239982 -0.292504 1.515603 9 1 0 -1.189201 1.974531 0.287977 10 1 0 -0.941488 1.100416 -1.205408 11 6 0 -2.235271 -0.960210 -0.176709 12 1 0 -2.452108 -0.845829 -1.223643 13 1 0 -2.698713 -1.798468 0.308040 14 6 0 2.235271 -0.960210 0.176709 15 1 0 2.452107 -0.845829 1.223643 16 1 0 2.698713 -1.798468 -0.308040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901494 2.1438245 1.7624680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 218.5893483981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.691550115 A.U. after 12 cycles Convg = 0.5822D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002560329 -0.000600305 -0.002286104 2 6 -0.002818875 -0.001187021 0.001669405 3 1 0.000218040 0.000662762 -0.000338699 4 1 0.000553725 0.000125420 -0.000283001 5 6 0.000320687 0.000933687 -0.000452604 6 1 -0.000855896 0.000069626 0.000280738 7 6 -0.000111569 0.000511774 0.000951351 8 1 0.000866714 0.000005281 -0.000254899 9 1 -0.000526351 0.000063827 0.000348299 10 1 -0.000071502 0.000350310 0.000688247 11 6 0.000086306 0.000919260 -0.000455325 12 1 -0.000429059 -0.000994291 0.000127711 13 1 -0.000361910 -0.000404250 0.000466923 14 6 0.000110301 0.000439798 0.000924258 15 1 0.000172153 -0.000781701 -0.000740498 16 1 0.000286908 -0.000114178 -0.000645803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818875 RMS 0.000863684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002060398 RMS 0.000498212 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=-4.24241401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925871 RMS(Int)= 0.00166197 Iteration 2 RMS(Cart)= 0.00208970 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R2 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R3 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R4 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R5 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R6 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R7 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R8 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R9 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 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 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R13 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 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 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A2 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A3 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 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 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A7 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A8 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A12 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A13 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A14 2.18557 -0.00084 0.00110 -0.00446 -0.00340 2.18216 A15 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 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 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A20 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 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 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D2 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D3 1.07382 0.00001 0.00175 0.04400 0.04574 1.11955 D4 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D5 -0.99432 -0.00002 0.00059 0.04080 0.04139 -0.95293 D6 -3.10184 -0.00001 0.00117 0.04240 0.04356 -3.05828 D7 3.08017 0.00028 -0.00125 0.04796 0.04671 3.12688 D8 1.04292 0.00013 -0.00033 0.04438 0.04405 1.08697 D9 -1.06460 0.00015 0.00025 0.04598 0.04623 -1.01837 D10 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D11 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D12 -1.19026 0.00040 0.03177 0.04741 0.07920 -1.11106 D13 1.95393 0.00023 0.03467 0.02914 0.06380 2.01773 D14 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D15 -0.09250 -0.00009 0.03561 0.02231 0.05791 -0.03459 D16 0.91207 0.00011 0.03133 0.04242 0.07376 0.98583 D17 -2.22693 -0.00006 0.03422 0.02415 0.05836 -2.16857 D18 3.04649 0.00008 0.03272 0.04058 0.07331 3.11980 D19 -0.09250 -0.00009 0.03561 0.02231 0.05791 -0.03459 D20 -1.19026 0.00040 0.03177 0.04741 0.07920 -1.11106 D21 1.95393 0.00023 0.03467 0.02914 0.06380 2.01773 D22 0.01459 -0.00026 -0.00230 -0.00459 -0.00691 0.00768 D23 -3.13658 0.00012 -0.00370 0.01271 0.00899 -3.12759 D24 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 D25 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 D26 0.01459 -0.00026 -0.00230 -0.00459 -0.00691 0.00768 D27 -3.13658 0.00012 -0.00370 0.01270 0.00899 -3.12759 D28 -3.12429 -0.00044 0.00072 -0.02368 -0.02294 3.13595 D29 0.00773 -0.00006 -0.00068 -0.00639 -0.00705 0.00068 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.190130 0.001800 NO RMS Displacement 0.059598 0.001200 NO Predicted change in Energy=-1.164227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474466 4.509895 -1.396494 2 6 0 -1.986235 4.618913 -1.078684 3 1 0 -2.170207 4.286720 -0.062044 4 1 0 -2.525663 3.946924 -1.741564 5 6 0 -2.504375 6.023136 -1.265432 6 1 0 -2.345857 6.445659 -2.243277 7 6 0 0.364657 5.324742 -0.444086 8 1 0 0.233562 5.091802 0.599172 9 1 0 -0.183415 3.464767 -1.326083 10 1 0 -0.292531 4.828006 -2.417993 11 6 0 1.222767 6.255700 -0.800848 12 1 0 1.386009 6.513646 -1.831290 13 1 0 1.804183 6.797186 -0.079123 14 6 0 -3.125970 6.727279 -0.344501 15 1 0 -3.307987 6.339538 0.641158 16 1 0 -3.485434 7.720228 -0.536789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548655 0.000000 3 H 2.169355 1.085244 0.000000 4 H 2.154860 1.087181 1.750028 0.000000 5 C 2.535272 1.508371 2.138913 2.130214 0.000000 6 H 2.822468 2.196043 3.074028 2.554941 1.076956 7 C 1.508371 2.535272 2.765680 3.454820 3.064916 8 H 2.196043 2.822467 2.619823 3.795144 3.440992 9 H 1.087181 2.154860 2.494142 2.427185 3.454820 10 H 1.085244 2.169355 3.060907 2.494142 2.765680 11 C 2.506637 3.613026 3.991865 4.501791 3.763178 12 H 2.768652 3.940616 4.553692 4.679455 3.961803 13 H 3.487034 4.484558 4.700905 5.443829 4.535433 14 C 3.613026 2.506637 2.636209 3.168995 1.315414 15 H 3.940617 2.768652 2.450122 3.466121 2.093081 16 H 4.484558 3.487034 3.707315 4.075595 2.091297 6 7 8 9 10 6 H 0.000000 7 C 3.440992 0.000000 8 H 4.070116 1.076956 0.000000 9 H 3.795144 2.130214 2.554941 0.000000 10 H 2.619823 2.138913 3.074028 1.750028 0.000000 11 C 3.853798 1.315414 2.072014 3.168995 2.636209 12 H 3.755153 2.093081 3.042519 3.466121 2.450122 13 H 4.693609 2.091297 2.415630 4.075595 3.707315 14 C 2.072014 3.763178 3.853798 4.501791 3.991865 15 H 3.042519 3.961803 3.755153 4.679455 4.553692 16 H 2.415630 4.535433 4.693609 5.443829 4.700905 11 12 13 14 15 11 C 0.000000 12 H 1.074707 0.000000 13 H 1.073376 1.823555 0.000000 14 C 4.397972 4.755433 4.937785 0.000000 15 H 4.755433 5.308193 5.182908 1.074707 0.000000 16 H 4.937786 5.182908 5.389018 1.073376 1.823555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759556 1.073031 -0.150528 2 6 0 0.759556 1.073031 0.150528 3 1 0 0.918747 1.080549 1.224006 4 1 0 1.188223 1.989710 -0.246845 5 6 0 1.459387 -0.111614 -0.467563 6 1 0 1.338516 -0.212822 -1.532918 7 6 0 -1.459388 -0.111614 0.467563 8 1 0 -1.338515 -0.212823 1.532918 9 1 0 -1.188223 1.989710 0.246845 10 1 0 -0.918747 1.080549 -1.224006 11 6 0 -2.190684 -0.984509 -0.190900 12 1 0 -2.339724 -0.915218 -1.252965 13 1 0 -2.677383 -1.803664 0.303314 14 6 0 2.190684 -0.984509 0.190900 15 1 0 2.339724 -0.915218 1.252965 16 1 0 2.677383 -1.803663 -0.303314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598354 2.1814052 1.7816239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 218.7203428095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.691646682 A.U. after 10 cycles Convg = 0.5502D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000808231 -0.000178899 -0.000234109 2 6 -0.000844429 -0.000071554 0.000147703 3 1 0.000207841 0.000274629 -0.000067781 4 1 0.000014242 0.000158205 -0.000040050 5 6 -0.000792477 -0.000461321 -0.000541719 6 1 0.000411241 0.000133045 0.000213445 7 6 0.000598829 -0.000877019 0.000079930 8 1 -0.000343668 0.000333920 -0.000052320 9 1 0.000022919 0.000098719 0.000128694 10 1 -0.000136452 0.000218901 0.000238068 11 6 0.000759292 0.000045655 -0.000240284 12 1 -0.000372849 0.000061273 0.000027854 13 1 -0.000332468 0.000134161 0.000104557 14 6 -0.000740910 0.000081664 0.000284206 15 1 0.000377173 -0.000031523 -0.000017585 16 1 0.000363485 0.000080145 -0.000030609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877019 RMS 0.000363779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000980669 RMS 0.000209711 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=-1.10627248D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82464 0.23073 -0.05537 Iteration 1 RMS(Cart)= 0.01179028 RMS(Int)= 0.00006608 Iteration 2 RMS(Cart)= 0.00009255 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R2 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R3 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R4 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R5 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R6 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R7 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R8 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R9 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 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 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R13 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 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 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A2 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A3 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 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 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A7 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A8 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A12 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A13 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A14 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A15 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 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 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A20 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 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 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D2 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D3 1.11955 -0.00005 -0.00740 0.01778 0.01039 1.12994 D4 1.08697 0.00004 -0.00784 0.02034 0.01249 1.09947 D5 -0.95293 -0.00005 -0.00705 0.01774 0.01069 -0.94224 D6 -3.05828 -0.00005 -0.00722 0.01776 0.01054 -3.04774 D7 3.12688 0.00013 -0.00864 0.02293 0.01429 3.14118 D8 1.08697 0.00004 -0.00784 0.02034 0.01249 1.09947 D9 -1.01837 0.00004 -0.00802 0.02036 0.01234 -1.00603 D10 0.98583 -0.00011 -0.00174 -0.00170 -0.00344 0.98238 D11 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15505 D12 -1.11106 -0.00019 -0.00253 -0.00051 -0.00305 -1.11411 D13 2.01773 0.00014 0.00120 0.01271 0.01392 2.03165 D14 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D15 -0.03459 0.00010 0.00257 0.00862 0.01120 -0.02339 D16 0.98583 -0.00011 -0.00174 -0.00170 -0.00345 0.98238 D17 -2.16857 0.00022 0.00200 0.01152 0.01352 -2.15505 D18 3.11980 -0.00023 -0.00116 -0.00460 -0.00577 3.11404 D19 -0.03459 0.00010 0.00257 0.00862 0.01120 -0.02339 D20 -1.11106 -0.00019 -0.00253 -0.00052 -0.00305 -1.11411 D21 2.01773 0.00014 0.00120 0.01271 0.01392 2.03165 D22 0.00768 0.00010 0.00039 -0.00347 -0.00308 0.00461 D23 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D24 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 D25 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 D26 0.00768 0.00010 0.00039 -0.00347 -0.00307 0.00461 D27 -3.12759 -0.00046 -0.00290 -0.01361 -0.01650 3.13910 D28 3.13595 0.00044 0.00428 0.01031 0.01458 -3.13265 D29 0.00068 -0.00012 0.00099 0.00017 0.00116 0.00184 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.040662 0.001800 NO RMS Displacement 0.011829 0.001200 NO Predicted change in Energy=-2.793412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474130 4.507061 -1.398457 2 6 0 -1.987450 4.615673 -1.078818 3 1 0 -2.167654 4.289910 -0.059792 4 1 0 -2.526056 3.939462 -1.737759 5 6 0 -2.508503 6.018262 -1.271653 6 1 0 -2.349736 6.438527 -2.250269 7 6 0 0.366853 5.316252 -0.442476 8 1 0 0.234877 5.081205 0.600047 9 1 0 -0.184597 3.461341 -1.333645 10 1 0 -0.293983 4.832424 -2.417620 11 6 0 1.214766 6.258060 -0.796026 12 1 0 1.367529 6.526227 -1.825319 13 1 0 1.787315 6.805278 -0.071678 14 6 0 -3.117242 6.729948 -0.347587 15 1 0 -3.286470 6.347954 0.642432 16 1 0 -3.466479 7.726560 -0.539257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550517 0.000000 3 H 2.169608 1.084900 0.000000 4 H 2.155852 1.086997 1.751239 0.000000 5 C 2.537416 1.508622 2.138220 2.130487 0.000000 6 H 2.823835 2.196895 3.073743 2.557163 1.076809 7 C 1.508622 2.537416 2.761077 3.455753 3.073764 8 H 2.196895 2.823835 2.614133 3.793635 3.450721 9 H 1.086997 2.155852 2.498348 2.423704 3.455753 10 H 1.084900 2.169608 3.060116 2.498348 2.761077 11 C 2.506249 3.609929 3.982012 4.500723 3.761177 12 H 2.766035 3.932349 4.540454 4.675364 3.948189 13 H 3.486585 4.478566 4.687110 5.440027 4.529171 14 C 3.609929 2.506249 2.634070 3.173151 1.315658 15 H 3.932349 2.766035 2.445488 3.470500 2.092283 16 H 4.478566 3.486585 3.705050 4.082023 2.091029 6 7 8 9 10 6 H 0.000000 7 C 3.450721 0.000000 8 H 4.080055 1.076809 0.000000 9 H 3.793635 2.130487 2.557163 0.000000 10 H 2.614133 2.138220 3.073743 1.751239 0.000000 11 C 3.853967 1.315658 2.072242 3.173151 2.634070 12 H 3.742504 2.092283 3.041939 3.470500 2.445488 13 H 4.689985 2.091029 2.415307 4.082023 3.705050 14 C 2.072242 3.761177 3.853968 4.500723 3.982012 15 H 3.041939 3.948189 3.742504 4.675364 4.540454 16 H 2.415307 4.529170 4.689985 5.440027 4.687110 11 12 13 14 15 11 C 0.000000 12 H 1.074567 0.000000 13 H 1.073285 1.824650 0.000000 14 C 4.380646 4.726348 4.912889 0.000000 15 H 4.726348 5.270795 5.144161 1.074567 0.000000 16 H 4.912889 5.144161 5.354413 1.073285 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759909 1.074601 -0.153505 2 6 0 0.759909 1.074601 0.153505 3 1 0 0.913429 1.074815 1.227488 4 1 0 1.188320 1.993851 -0.237656 5 6 0 1.463933 -0.106152 -0.467873 6 1 0 1.345335 -0.205030 -1.533554 7 6 0 -1.463933 -0.106152 0.467873 8 1 0 -1.345335 -0.205030 1.533554 9 1 0 -1.188320 1.993851 0.237656 10 1 0 -0.913429 1.074815 -1.227488 11 6 0 -2.181827 -0.988866 -0.192734 12 1 0 -2.316235 -0.928100 -1.257130 13 1 0 -2.660227 -1.813036 0.301044 14 6 0 2.181827 -0.988866 0.192734 15 1 0 2.316235 -0.928100 1.257130 16 1 0 2.660227 -1.813036 -0.301044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302320 2.1899967 1.7854531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 218.7388992564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.691662672 A.U. after 9 cycles Convg = 0.9706D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397792 -0.000140352 0.000184867 2 6 -0.000402636 0.000106962 -0.000196392 3 1 -0.000030792 -0.000008774 0.000004391 4 1 0.000006716 -0.000034371 0.000055777 5 6 0.000464901 0.000034400 0.000298504 6 1 -0.000109682 -0.000108859 -0.000076305 7 6 -0.000412946 0.000324607 -0.000174627 8 1 0.000071341 -0.000156144 -0.000015133 9 1 -0.000010308 0.000009542 -0.000064341 10 1 0.000027819 -0.000011775 -0.000011482 11 6 -0.000195244 0.000127102 0.000042563 12 1 0.000115491 -0.000052148 -0.000002973 13 1 0.000133962 -0.000093160 -0.000034717 14 6 0.000224072 0.000072112 0.000026174 15 1 -0.000124751 -0.000011835 -0.000019104 16 1 -0.000155736 -0.000057306 -0.000017201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464901 RMS 0.000165025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209544 RMS 0.000086423 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=-1.76116232D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70490 0.27246 0.01762 0.00502 Iteration 1 RMS(Cart)= 0.00697444 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R2 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R3 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R4 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R5 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R6 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R7 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R8 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R9 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 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 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R13 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 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 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A2 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A3 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 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 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A7 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A8 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00057 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A12 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A13 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A14 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A15 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 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 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A20 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 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 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D2 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D3 1.12994 -0.00011 -0.00416 -0.00589 -0.01005 1.11990 D4 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D5 -0.94224 0.00001 -0.00411 -0.00386 -0.00797 -0.95021 D6 -3.04774 -0.00005 -0.00413 -0.00487 -0.00901 -3.05675 D7 3.14118 0.00003 -0.00524 -0.00246 -0.00769 3.13348 D8 1.09947 0.00002 -0.00467 -0.00316 -0.00783 1.09164 D9 -1.00603 -0.00004 -0.00470 -0.00417 -0.00887 -1.01490 D10 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98153 D11 -2.15505 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D12 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D13 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D14 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D15 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D16 0.98238 0.00008 -0.00167 0.00082 -0.00085 0.98153 D17 -2.15505 -0.00005 -0.00642 0.00084 -0.00558 -2.16063 D18 3.11404 0.00005 -0.00102 -0.00073 -0.00175 3.11229 D19 -0.02339 -0.00009 -0.00577 -0.00071 -0.00648 -0.02987 D20 -1.11411 0.00006 -0.00192 -0.00001 -0.00193 -1.11604 D21 2.03165 -0.00007 -0.00667 0.00001 -0.00666 2.02498 D22 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D23 3.13910 0.00021 0.00479 0.00050 0.00528 -3.13881 D24 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 D25 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 D26 0.00461 -0.00003 0.00114 -0.00009 0.00105 0.00566 D27 3.13910 0.00021 0.00478 0.00050 0.00528 -3.13881 D28 -3.13265 -0.00017 -0.00381 -0.00007 -0.00388 -3.13653 D29 0.00184 0.00007 -0.00016 0.00051 0.00035 0.00219 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019548 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473748 4.506493 -1.396878 2 6 0 -1.987823 4.616297 -1.080377 3 1 0 -2.170826 4.287266 -0.062880 4 1 0 -2.526627 3.943525 -1.742650 5 6 0 -2.505090 6.020671 -1.268212 6 1 0 -2.341881 6.444768 -2.244451 7 6 0 0.364477 5.321019 -0.443442 8 1 0 0.229403 5.091429 0.599910 9 1 0 -0.183444 3.461301 -1.327366 10 1 0 -0.291869 4.827756 -2.417055 11 6 0 1.217044 6.257535 -0.799983 12 1 0 1.375576 6.517784 -1.830451 13 1 0 1.790846 6.805697 -0.077337 14 6 0 -3.119916 6.727735 -0.344575 15 1 0 -3.296814 6.340520 0.642085 16 1 0 -3.470270 7.724347 -0.534217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550694 0.000000 3 H 2.169719 1.084920 0.000000 4 H 2.156572 1.086985 1.751108 0.000000 5 C 2.536856 1.508348 2.137580 2.130749 0.000000 6 H 2.822270 2.196300 3.072999 2.557763 1.076819 7 C 1.508348 2.536856 2.764278 3.455997 3.066623 8 H 2.196300 2.822270 2.616690 3.794861 3.439596 9 H 1.086985 2.156572 2.496163 2.428067 3.455997 10 H 1.084920 2.169719 3.060188 2.496163 2.764278 11 C 2.506234 3.611573 3.987849 4.500926 3.758939 12 H 2.766456 3.935825 4.547140 4.675651 3.952569 13 H 3.486533 4.480838 4.694417 5.441127 4.526534 14 C 3.611573 2.506234 2.633631 3.171502 1.315696 15 H 3.935825 2.766456 2.445542 3.467813 2.092454 16 H 4.480838 3.486533 3.704624 4.079875 2.091131 6 7 8 9 10 6 H 0.000000 7 C 3.439596 0.000000 8 H 4.066131 1.076819 0.000000 9 H 3.794861 2.130749 2.557763 0.000000 10 H 2.616690 2.137580 3.072999 1.751108 0.000000 11 C 3.845450 1.315696 2.072423 3.171502 2.633631 12 H 3.741152 2.092454 3.042179 3.467813 2.445542 13 H 4.680393 2.091131 2.415674 4.079875 3.704624 14 C 2.072423 3.758939 3.845450 4.500926 3.987849 15 H 3.042179 3.952569 3.741152 4.675651 4.547140 16 H 2.415674 4.526534 4.680393 5.441127 4.694417 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073288 1.824487 0.000000 14 C 4.386081 4.739342 4.918646 0.000000 15 H 4.739341 5.289243 5.159287 1.074582 0.000000 16 H 4.918646 5.159287 5.360223 1.073288 1.824487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760648 1.075093 -0.150260 2 6 0 0.760648 1.075093 0.150260 3 1 0 0.918690 1.079240 1.223600 4 1 0 1.188839 1.992224 -0.246046 5 6 0 1.459979 -0.109461 -0.468513 6 1 0 1.335341 -0.213298 -1.533042 7 6 0 -1.459979 -0.109461 0.468513 8 1 0 -1.335341 -0.213298 1.533042 9 1 0 -1.188839 1.992224 0.246046 10 1 0 -0.918690 1.079240 -1.223599 11 6 0 -2.184634 -0.986883 -0.191837 12 1 0 -2.328066 -0.919102 -1.254644 13 1 0 -2.663157 -1.811557 0.300987 14 6 0 2.184634 -0.986883 0.191837 15 1 0 2.328066 -0.919102 1.254644 16 1 0 2.663157 -1.811557 -0.300987 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385462 2.1889599 1.7850021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 218.7517974201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.691666872 A.U. after 9 cycles Convg = 0.7048D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104174 0.000047935 -0.000046575 2 6 -0.000092263 0.000034408 0.000074987 3 1 0.000008635 -0.000043606 0.000014091 4 1 0.000031175 0.000011529 0.000006777 5 6 0.000000136 0.000008887 0.000009322 6 1 -0.000006886 0.000012747 -0.000003414 7 6 0.000002940 0.000012383 -0.000001984 8 1 0.000009568 0.000005803 0.000009814 9 1 -0.000026511 0.000020711 0.000004347 10 1 -0.000018151 -0.000022177 -0.000036788 11 6 -0.000025572 -0.000059906 0.000025862 12 1 0.000005449 -0.000000124 -0.000003687 13 1 -0.000009303 0.000007091 -0.000002806 14 6 0.000011696 -0.000036028 -0.000058963 15 1 -0.000005605 -0.000000943 0.000003318 16 1 0.000010516 0.000001290 0.000005698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104174 RMS 0.000031709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061999 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 9.5329D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743106 trying DSYEV. 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=-6.65388405D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.11310 0.04654 -0.00335 0.00895 Iteration 1 RMS(Cart)= 0.00188440 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R2 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R3 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R4 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R5 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R6 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R7 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R8 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R9 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 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 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R13 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 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 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A2 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A3 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 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 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A7 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A8 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A12 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A13 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A14 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A15 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 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 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A20 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 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 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D2 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D3 1.11990 0.00004 0.00076 -0.00011 0.00065 1.12055 D4 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D5 -0.95021 0.00000 0.00049 -0.00058 -0.00009 -0.95030 D6 -3.05675 0.00002 0.00063 -0.00034 0.00028 -3.05647 D7 3.13348 -0.00003 0.00034 -0.00083 -0.00050 3.13298 D8 1.09164 -0.00002 0.00041 -0.00071 -0.00029 1.09134 D9 -1.01490 0.00000 0.00055 -0.00047 0.00008 -1.01483 D10 0.98153 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D11 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D12 -1.11604 0.00001 -0.00180 0.00000 -0.00180 -1.11784 D13 2.02498 0.00001 -0.00198 -0.00006 -0.00205 2.02294 D14 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D15 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D16 0.98153 -0.00002 -0.00190 -0.00037 -0.00227 0.97926 D17 -2.16063 -0.00002 -0.00209 -0.00043 -0.00252 -2.16315 D18 3.11229 -0.00001 -0.00171 -0.00017 -0.00189 3.11040 D19 -0.02987 -0.00001 -0.00189 -0.00024 -0.00213 -0.03200 D20 -1.11604 0.00001 -0.00180 0.00000 -0.00180 -1.11784 D21 2.02498 0.00001 -0.00198 -0.00006 -0.00205 2.02294 D22 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D23 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D24 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 D25 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D26 0.00566 0.00000 0.00016 -0.00011 0.00005 0.00570 D27 -3.13881 -0.00001 0.00015 -0.00024 -0.00009 -3.13890 D28 -3.13653 -0.00001 -0.00003 -0.00017 -0.00021 -3.13674 D29 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473701 4.507317 -1.397101 2 6 0 -1.987679 4.616795 -1.079698 3 1 0 -2.170162 4.287413 -0.062185 4 1 0 -2.526453 3.943937 -1.741856 5 6 0 -2.505370 6.020987 -1.267565 6 1 0 -2.340913 6.445733 -2.243321 7 6 0 0.364884 5.321577 -0.443787 8 1 0 0.228815 5.093086 0.599685 9 1 0 -0.183438 3.462136 -1.327729 10 1 0 -0.292411 4.828456 -2.417458 11 6 0 1.219057 6.256483 -0.800520 12 1 0 1.378822 6.515544 -1.831104 13 1 0 1.792980 6.804598 -0.077938 14 6 0 -3.122169 6.727127 -0.344611 15 1 0 -3.300566 6.339258 0.641530 16 1 0 -3.472658 7.723695 -0.534221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 H 2.169870 1.084954 0.000000 4 H 2.156396 1.086954 1.751061 0.000000 5 C 2.536859 1.508327 2.137892 2.130618 0.000000 6 H 2.821352 2.196317 3.073248 2.558295 1.076827 7 C 1.508327 2.536859 2.764339 3.455822 3.066943 8 H 2.196317 2.821352 2.615773 3.794056 3.438515 9 H 1.086954 2.156396 2.495948 2.427624 3.455822 10 H 1.084954 2.169870 3.060390 2.495948 2.764339 11 C 2.506177 3.612433 3.988631 4.501425 3.760977 12 H 2.766437 3.937408 4.548508 4.676783 3.955896 13 H 3.486479 4.481449 4.694993 5.441462 4.528253 14 C 3.612433 2.506177 2.634063 3.170697 1.315644 15 H 3.937408 2.766437 2.446036 3.466604 2.092433 16 H 4.481449 3.486479 3.705043 4.079247 2.091089 6 7 8 9 10 6 H 0.000000 7 C 3.438515 0.000000 8 H 4.063969 1.076827 0.000000 9 H 3.794056 2.130618 2.558295 0.000000 10 H 2.615773 2.137892 3.073248 1.751061 0.000000 11 C 3.845891 1.315644 2.072352 3.170697 2.634063 12 H 3.743157 2.092433 3.042143 3.466604 2.446036 13 H 4.680464 2.091089 2.415586 4.079247 3.705043 14 C 2.072352 3.760977 3.845891 4.501425 3.988631 15 H 3.042143 3.955896 3.743157 4.676783 4.548508 16 H 2.415586 4.528253 4.680464 5.441462 4.694993 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073285 1.824464 0.000000 14 C 4.390399 4.744824 4.922988 0.000000 15 H 4.744824 5.295439 5.165113 1.074589 0.000000 16 H 4.922988 5.165113 5.364688 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 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] 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 -0.731627 1.074450 2 6 0 0.256782 0.731627 1.074450 3 1 0 1.341720 0.735721 1.078850 4 1 0 -0.074860 1.211501 1.991621 5 6 0 -0.256782 1.511819 -0.109866 6 1 0 -1.328185 1.537818 -0.214636 7 6 0 0.256782 -1.511819 -0.109866 8 1 0 1.328185 -1.537818 -0.214636 9 1 0 0.074860 -1.211501 1.991621 10 1 0 -1.341720 -0.735721 1.078850 11 6 0 -0.499368 -2.137646 -0.985935 12 1 0 -1.571732 -2.130745 -0.917170 13 1 0 -0.079233 -2.681174 -1.810559 14 6 0 0.499368 2.137646 -0.985935 15 1 0 1.571732 2.130745 -0.917170 16 1 0 0.079233 2.681174 -1.810559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453028 2.1862302 1.7837406 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 218.7350183240 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.691667013 A.U. after 14 cycles Convg = 0.9448D-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 0.000040241 -0.000005227 0.000010907 2 6 -0.000039147 0.000012867 -0.000008278 3 1 0.000010888 0.000001949 -0.000005960 4 1 0.000003670 -0.000007783 -0.000005020 5 6 0.000010266 -0.000017131 -0.000000579 6 1 0.000004635 0.000000455 0.000002561 7 6 -0.000014289 -0.000010674 -0.000009021 8 1 -0.000004120 0.000003065 -0.000001339 9 1 -0.000005947 -0.000007982 -0.000000416 10 1 -0.000010515 0.000000625 0.000006851 11 6 0.000011321 0.000014895 0.000000656 12 1 -0.000002719 0.000002531 -0.000000180 13 1 0.000003112 -0.000002145 -0.000000381 14 6 -0.000007069 0.000014514 0.000009487 15 1 0.000003247 0.000001110 0.000001435 16 1 -0.000003571 -0.000001069 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040241 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018438 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 --- 0.04969 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 --- 0.36825 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.12842321D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97018 0.08221 -0.03724 -0.01623 0.00109 Iteration 1 RMS(Cart)= 0.00032987 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.67D-06 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R2 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R3 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R4 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R6 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R7 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R9 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 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 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 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 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A2 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A3 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 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 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A7 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A8 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A12 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A13 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A14 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A15 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 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 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A20 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 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 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D2 -3.05647 0.00000 -0.00037 -0.00014 -0.00050 -3.05697 D3 1.12055 -0.00001 -0.00044 -0.00015 -0.00059 1.11996 D4 1.09134 0.00000 -0.00026 -0.00019 -0.00045 1.09089 D5 -0.95030 0.00000 -0.00030 -0.00012 -0.00042 -0.95072 D6 -3.05647 0.00000 -0.00037 -0.00014 -0.00050 -3.05697 D7 3.13298 0.00000 -0.00022 -0.00027 -0.00049 3.13250 D8 1.09134 0.00000 -0.00026 -0.00020 -0.00045 1.09089 D9 -1.01483 0.00000 -0.00033 -0.00021 -0.00054 -1.01536 D10 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D11 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D12 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D13 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D14 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D15 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03210 D16 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D17 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D18 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D19 -0.03200 0.00000 -0.00017 0.00007 -0.00010 -0.03210 D20 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D21 2.02294 0.00000 -0.00015 0.00017 0.00003 2.02296 D22 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D23 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D24 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 D25 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D26 0.00570 0.00000 0.00001 0.00003 0.00005 0.00575 D27 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D28 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 D29 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.008444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,9) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 1.085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.085 -DE/DX = 0.0 ! ! R6 R(2,4) 1.087 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0768 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3156 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3156 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -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(2,1,7) 112.0435 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.3928 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5558 -DE/DX = 0.0 ! ! A4 A(7,1,9) 109.2864 -DE/DX = 0.0 ! ! A5 A(7,1,10) 109.9813 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.4587 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5558 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.3928 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.0435 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.4587 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.9813 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.2864 -DE/DX = 0.0 ! ! A13 A(2,5,6) 115.3188 -DE/DX = 0.0 ! ! A14 A(2,5,14) 124.9739 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.7073 -DE/DX = 0.0 ! ! A16 A(1,7,8) 115.3188 -DE/DX = 0.0 ! ! A17 A(1,7,11) 124.9739 -DE/DX = 0.0 ! ! A18 A(8,7,11) 119.7073 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8624 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8384 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.299 -DE/DX = 0.0 ! ! A22 A(5,14,15) 121.8624 -DE/DX = 0.0 ! ! A23 A(5,14,16) 121.8384 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.299 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -58.1452 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -175.1226 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) 64.2028 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 62.5294 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -54.448 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -175.1226 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 179.5068 -DE/DX = 0.0 ! ! D8 D(10,1,2,4) 62.5294 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) -58.1452 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.1076 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -123.9391 -DE/DX = 0.0 ! ! D12 D(9,1,7,8) -64.0476 -DE/DX = 0.0 ! ! D13 D(9,1,7,11) 115.9057 -DE/DX = 0.0 ! ! D14 D(10,1,7,8) 178.213 -DE/DX = 0.0 ! ! D15 D(10,1,7,11) -1.8337 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 56.1076 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -123.9391 -DE/DX = 0.0 ! ! D18 D(3,2,5,6) 178.213 -DE/DX = 0.0 ! ! D19 D(3,2,5,14) -1.8337 -DE/DX = 0.0 ! ! D20 D(4,2,5,6) -64.0476 -DE/DX = 0.0 ! ! D21 D(4,2,5,14) 115.9057 -DE/DX = 0.0 ! ! D22 D(2,5,14,15) 0.3268 -DE/DX = 0.0 ! ! D23 D(2,5,14,16) -179.8456 -DE/DX = 0.0 ! ! D24 D(6,5,14,15) -179.7218 -DE/DX = 0.0 ! ! D25 D(6,5,14,16) 0.1058 -DE/DX = 0.0 ! ! D26 D(1,7,11,12) 0.3268 -DE/DX = 0.0 ! ! D27 D(1,7,11,13) -179.8456 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) -179.7218 -DE/DX = 0.0 ! ! D29 D(8,7,11,13) 0.1058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473701 4.507317 -1.397101 2 6 0 -1.987679 4.616795 -1.079698 3 1 0 -2.170162 4.287413 -0.062185 4 1 0 -2.526453 3.943937 -1.741856 5 6 0 -2.505370 6.020987 -1.267565 6 1 0 -2.340913 6.445733 -2.243321 7 6 0 0.364884 5.321577 -0.443787 8 1 0 0.228815 5.093086 0.599685 9 1 0 -0.183438 3.462136 -1.327729 10 1 0 -0.292411 4.828456 -2.417458 11 6 0 1.219057 6.256483 -0.800520 12 1 0 1.378822 6.515544 -1.831104 13 1 0 1.792980 6.804598 -0.077938 14 6 0 -3.122169 6.727127 -0.344611 15 1 0 -3.300566 6.339258 0.641530 16 1 0 -3.472658 7.723695 -0.534221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550760 0.000000 3 H 2.169870 1.084954 0.000000 4 H 2.156396 1.086954 1.751061 0.000000 5 C 2.536859 1.508327 2.137892 2.130618 0.000000 6 H 2.821352 2.196317 3.073248 2.558295 1.076827 7 C 1.508327 2.536859 2.764339 3.455822 3.066943 8 H 2.196317 2.821352 2.615773 3.794056 3.438515 9 H 1.086954 2.156396 2.495948 2.427624 3.455822 10 H 1.084954 2.169870 3.060390 2.495948 2.764339 11 C 2.506177 3.612433 3.988631 4.501425 3.760977 12 H 2.766437 3.937408 4.548508 4.676783 3.955896 13 H 3.486479 4.481449 4.694993 5.441462 4.528253 14 C 3.612433 2.506177 2.634063 3.170697 1.315644 15 H 3.937408 2.766437 2.446036 3.466604 2.092433 16 H 4.481449 3.486479 3.705043 4.079247 2.091089 6 7 8 9 10 6 H 0.000000 7 C 3.438515 0.000000 8 H 4.063969 1.076827 0.000000 9 H 3.794056 2.130618 2.558295 0.000000 10 H 2.615773 2.137892 3.073248 1.751061 0.000000 11 C 3.845891 1.315644 2.072352 3.170697 2.634063 12 H 3.743157 2.092433 3.042143 3.466604 2.446036 13 H 4.680464 2.091089 2.415586 4.079247 3.705043 14 C 2.072352 3.760977 3.845891 4.501425 3.988631 15 H 3.042143 3.955896 3.743157 4.676783 4.548508 16 H 2.415586 4.528253 4.680464 5.441462 4.694993 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073285 1.824464 0.000000 14 C 4.390399 4.744824 4.922988 0.000000 15 H 4.744824 5.295439 5.165113 1.074589 0.000000 16 H 4.922988 5.165113 5.364688 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 -0.731627 1.074450 2 6 0 0.256782 0.731627 1.074450 3 1 0 1.341720 0.735721 1.078850 4 1 0 -0.074860 1.211501 1.991621 5 6 0 -0.256782 1.511819 -0.109866 6 1 0 -1.328185 1.537818 -0.214636 7 6 0 0.256782 -1.511819 -0.109866 8 1 0 1.328185 -1.537818 -0.214636 9 1 0 0.074860 -1.211501 1.991621 10 1 0 -1.341720 -0.735721 1.078850 11 6 0 -0.499368 -2.137646 -0.985935 12 1 0 -1.571732 -2.130745 -0.917170 13 1 0 -0.079233 -2.681174 -1.810559 14 6 0 0.499368 2.137646 -0.985935 15 1 0 1.571732 2.130745 -0.917170 16 1 0 0.079233 2.681174 -1.810559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453028 2.1862302 1.7837406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (?A) (?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) Unable to determine electronic state: an orbital has unidentified symmetry. 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 5.458647 0.248406 -0.041192 -0.045026 -0.090300 -0.000404 2 C 0.248406 5.458647 0.391224 0.387698 0.267084 -0.041260 3 H -0.041192 0.391224 0.500997 -0.023227 -0.050525 0.002267 4 H -0.045026 0.387698 -0.023227 0.503827 -0.048825 -0.000154 5 C -0.090300 0.267084 -0.050525 -0.048825 5.266743 0.398151 6 H -0.000404 -0.041260 0.002267 -0.000154 0.398151 0.461019 7 C 0.267084 -0.090300 -0.001260 0.003923 0.001770 0.000186 8 H -0.041260 -0.000404 0.001946 -0.000024 0.000186 0.000019 9 H 0.387698 -0.045026 -0.001292 -0.001411 0.003923 -0.000024 10 H 0.391224 -0.041192 0.002907 -0.001292 -0.001260 0.001946 11 C -0.078352 0.000849 0.000081 -0.000049 0.000695 0.000059 12 H -0.001965 0.000001 0.000004 0.000000 0.000027 0.000028 13 H 0.002631 -0.000071 0.000001 0.000001 0.000006 0.000001 14 C 0.000849 -0.078352 0.001955 0.000533 0.549008 -0.040203 15 H 0.000001 -0.001965 0.002358 0.000080 -0.055068 0.002328 16 H -0.000071 0.002631 0.000056 -0.000064 -0.051147 -0.002165 7 8 9 10 11 12 1 C 0.267084 -0.041260 0.387698 0.391224 -0.078352 -0.001965 2 C -0.090300 -0.000404 -0.045026 -0.041192 0.000849 0.000001 3 H -0.001260 0.001946 -0.001292 0.002907 0.000081 0.000004 4 H 0.003923 -0.000024 -0.001411 -0.001292 -0.000049 0.000000 5 C 0.001770 0.000186 0.003923 -0.001260 0.000695 0.000027 6 H 0.000186 0.000019 -0.000024 0.001946 0.000059 0.000028 7 C 5.266743 0.398151 -0.048825 -0.050525 0.549008 -0.055068 8 H 0.398151 0.461019 -0.000154 0.002267 -0.040203 0.002328 9 H -0.048825 -0.000154 0.503827 -0.023227 0.000533 0.000080 10 H -0.050525 0.002267 -0.023227 0.500997 0.001955 0.002358 11 C 0.549008 -0.040203 0.000533 0.001955 5.187656 0.399980 12 H -0.055068 0.002328 0.000080 0.002358 0.399980 0.471999 13 H -0.051147 -0.002165 -0.000064 0.000056 0.396373 -0.021818 14 C 0.000695 0.000059 -0.000049 0.000081 -0.000064 0.000000 15 H 0.000027 0.000028 0.000000 0.000004 0.000000 0.000000 16 H 0.000006 0.000001 0.000001 0.000001 0.000004 0.000000 13 14 15 16 1 C 0.002631 0.000849 0.000001 -0.000071 2 C -0.000071 -0.078352 -0.001965 0.002631 3 H 0.000001 0.001955 0.002358 0.000056 4 H 0.000001 0.000533 0.000080 -0.000064 5 C 0.000006 0.549008 -0.055068 -0.051147 6 H 0.000001 -0.040203 0.002328 -0.002165 7 C -0.051147 0.000695 0.000027 0.000006 8 H -0.002165 0.000059 0.000028 0.000001 9 H -0.000064 -0.000049 0.000000 0.000001 10 H 0.000056 0.000081 0.000004 0.000001 11 C 0.396373 -0.000064 0.000000 0.000004 12 H -0.021818 0.000000 0.000000 0.000000 13 H 0.467190 0.000004 0.000000 0.000000 14 C 0.000004 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 -0.457970 2 C -0.457970 3 H 0.213699 4 H 0.224010 5 C -0.190466 6 H 0.218206 7 C -0.190466 8 H 0.218206 9 H 0.224010 10 H 0.213699 11 C -0.418525 12 H 0.202046 13 H 0.209002 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 -0.020262 2 C -0.020262 5 C 0.027740 7 C 0.027740 11 C -0.007478 14 C -0.007478 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= -250.2678 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= 2.187350183240D+02 E-N=-9.757211340397D+02 KE= 2.312793725207D+02 Symmetry A KE= 1.166990422955D+02 Symmetry B KE= 1.145803302252D+02 1|1|UNPC-CHWS-108|FOpt|RHF|3-21G|C6H10|RR1210|22-Oct-2012|0||# opt hf/ 3-21g geom=connectivity||Gauche, planar, both out||0,1|C,-0.4737013321 ,4.5073170129,-1.3971006079|C,-1.9876789059,4.6167951511,-1.0796981462 |H,-2.1701618648,4.2874133987,-0.0621847107|H,-2.5264532198,3.94393716 43,-1.7418562576|C,-2.5053698586,6.0209865644,-1.2675646241|H,-2.34091 31796,6.4457328102,-2.2433214032|C,0.3648838648,5.321577232,-0.4437872 156|H,0.2288150654,5.0930861038,0.5996847537|H,-0.1834376684,3.4621359 028,-1.3277287924|H,-0.2924106511,4.8284561405,-2.4174580503|C,1.21905 69536,6.2564833441,-0.8005195953|H,1.3788220859,6.5155435331,-1.831104 2061|H,1.7929804024,6.8045975902,-0.0779382002|C,-3.1221690697,6.72712 72326,-0.3446111125|H,-3.3005661689,6.3392578856,0.6415296298|H,-3.472 6576056,7.7236949374,-0.5342207646||Version=EM64W-G09RevC.01|HF=-231.6 91667|RMSD=9.448e-009|RMSF=1.086e-005|Dipole=-0.0202814,-0.1402126,-0. 0483785|Quadrupole=-2.0886158,0.3973041,1.6913117,0.4914151,-0.4117852 ,-0.411363|PG=C02 [X(C6H10)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:03:43 2012.