Entering Link 1 = C:\G09W\l1.exe PID= 4176. 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 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_5_OPT_SL2010. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.2408 0.72001 0.96048 C -0.44985 -0.668 0.92165 C 0.32684 -1.66384 0.09698 C 1.05353 -2.64508 0.58692 C -0.15305 2.56317 -0.69139 C 0.29899 1.36166 -0.4033 H -0.31817 1.36239 1.63604 H -0.53732 -1.03613 1.94062 H 0.25903 -1.53107 -0.96947 H 1.58892 -3.3248 -0.04813 H -0.08771 2.97011 -1.68238 H 0.75055 0.76211 -1.17543 H -0.60562 3.19248 0.05285 H 1.1418 -2.81208 1.64477 H -1.45463 -0.5626 0.52619 H 1.24239 0.61597 1.36433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,6) 1.5083 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,16) 1.0849 estimate D2E/DX2 ! ! R5 R(2,3) 1.5083 estimate D2E/DX2 ! ! R6 R(2,8) 1.087 estimate D2E/DX2 ! ! R7 R(2,15) 1.0849 estimate D2E/DX2 ! ! R8 R(3,4) 1.3157 estimate D2E/DX2 ! ! R9 R(3,9) 1.0768 estimate D2E/DX2 ! ! R10 R(4,10) 1.0733 estimate D2E/DX2 ! ! R11 R(4,14) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3157 estimate D2E/DX2 ! ! R13 R(5,11) 1.0733 estimate D2E/DX2 ! ! R14 R(5,13) 1.0746 estimate D2E/DX2 ! ! R15 R(6,12) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.042 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3903 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.5493 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.2919 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9831 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.4621 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.042 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.3903 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.5493 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.2919 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.9831 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.4621 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.9758 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.3187 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.7055 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8381 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8613 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3004 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8381 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8613 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3004 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.9758 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.3187 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.7055 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.1807 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -175.1404 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -58.164 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -175.1404 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -54.4616 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 62.5148 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -58.164 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 62.5148 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 179.4913 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 125.75 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -54.2088 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 5.5952 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -174.3636 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -112.1526 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 67.8885 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 105.04 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -74.9188 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -15.1148 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 164.9264 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -132.8626 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 47.1785 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.8436 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.3269 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1136 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.716 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.8436 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1136 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.3269 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.716 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 0.240802 0.720010 0.960484 2 6 0 -0.449846 -0.667999 0.921650 3 6 0 0.326838 -1.663840 0.096980 4 6 0 1.053530 -2.645083 0.586917 5 6 0 -0.153045 2.563173 -0.691389 6 6 0 0.298990 1.361662 -0.403304 7 1 0 -0.318170 1.362393 1.636039 8 1 0 -0.537318 -1.036132 1.940624 9 1 0 0.259032 -1.531070 -0.969474 10 1 0 1.588920 -3.324802 -0.048128 11 1 0 -0.087709 2.970114 -1.682384 12 1 0 0.750553 0.762113 -1.175431 13 1 0 -0.605622 3.192475 0.052850 14 1 0 1.141795 -2.812081 1.644773 15 1 0 -1.454634 -0.562597 0.526189 16 1 0 1.242391 0.615966 1.364331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550828 0.000000 3 C 2.536884 1.508317 0.000000 4 C 3.481944 2.506202 1.315658 0.000000 5 C 2.506202 3.623597 4.326599 5.496892 0.000000 6 C 1.508317 2.536884 3.066713 4.195698 1.315658 7 H 1.086959 2.156427 3.455840 4.363724 2.624131 8 H 2.156427 1.086959 2.130682 2.636673 4.475506 9 H 2.965202 2.196304 1.076824 2.072343 4.124313 10 H 4.381235 3.486494 2.091100 1.073286 6.173854 11 H 3.486494 4.488653 4.981116 6.163002 1.073286 12 H 2.196304 2.807833 2.771969 3.847941 2.072343 13 H 2.766463 3.960093 4.945223 6.092216 1.074588 14 H 3.708869 2.766463 2.092433 1.074588 6.002301 15 H 2.169838 1.084942 2.137897 3.260571 3.598204 16 H 1.084942 2.169838 2.764404 3.357750 3.156714 6 7 8 9 10 6 C 0.000000 7 H 2.130682 0.000000 8 H 3.455840 2.427698 0.000000 9 H 2.947888 3.936240 3.057418 0.000000 10 H 4.873707 5.333217 3.703246 2.415565 0.000000 11 H 2.091100 3.694566 5.420179 4.570462 6.716237 12 H 1.076824 3.067062 3.821268 2.354293 4.321636 13 H 2.092433 2.436866 4.631358 4.909648 6.877580 14 H 4.724942 4.422421 2.461899 3.042128 1.824477 15 H 2.764404 2.495777 1.751094 2.472165 4.150041 16 H 2.137897 1.751094 2.495777 3.320151 4.200568 11 12 13 14 15 11 H 0.000000 12 H 2.415565 0.000000 13 H 1.824477 3.042128 0.000000 14 H 6.783468 4.569626 6.453091 0.000000 15 H 4.384784 3.084350 3.878846 3.612873 0.000000 16 H 4.073531 2.591072 3.431258 3.440969 3.060300 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 -0.590506 0.735191 -0.438361 2 6 0 0.629390 0.768369 0.518625 3 6 0 1.536742 -0.420110 0.320507 4 6 0 2.702676 -0.385657 -0.288071 5 6 0 -2.782389 -0.367693 0.071877 6 6 0 -1.490869 -0.444115 -0.167062 7 1 0 -1.154370 1.655155 -0.307201 8 1 0 1.187843 1.681787 0.330801 9 1 0 1.170349 -1.350777 0.719463 10 1 0 3.307428 -1.264834 -0.403240 11 1 0 -3.375797 -1.241691 0.261447 12 1 0 -1.005978 -1.405538 -0.176806 13 1 0 -3.302074 0.572777 0.085410 14 1 0 3.103478 0.524586 -0.694955 15 1 0 0.283679 0.803655 1.546408 16 1 0 -0.244821 0.708978 -1.466425 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1003018 1.6450012 1.5366784 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 216.4429938409 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) = -231.690734324 A.U. after 12 cycles Convg = 0.2281D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17243 -11.17137 -11.16813 -11.16788 -11.15855 Alpha occ. eigenvalues -- -11.15695 -1.10049 -1.05166 -0.97714 -0.86648 Alpha occ. eigenvalues -- -0.77664 -0.73722 -0.65644 -0.64135 -0.61247 Alpha occ. eigenvalues -- -0.56918 -0.55912 -0.53170 -0.51197 -0.47404 Alpha occ. eigenvalues -- -0.45708 -0.37189 -0.35370 Alpha virt. eigenvalues -- 0.18244 0.19223 0.27963 0.29507 0.31214 Alpha virt. eigenvalues -- 0.32350 0.33350 0.34392 0.35769 0.37714 Alpha virt. eigenvalues -- 0.38214 0.40807 0.44969 0.49774 0.53245 Alpha virt. eigenvalues -- 0.58391 0.61614 0.84811 0.90168 0.94224 Alpha virt. eigenvalues -- 0.94786 0.98861 1.00962 1.02517 1.03238 Alpha virt. eigenvalues -- 1.09019 1.10123 1.11855 1.11994 1.13328 Alpha virt. eigenvalues -- 1.19950 1.21130 1.26912 1.30859 1.33206 Alpha virt. eigenvalues -- 1.34905 1.37454 1.39277 1.42525 1.42806 Alpha virt. eigenvalues -- 1.43953 1.46073 1.62831 1.64420 1.70027 Alpha virt. eigenvalues -- 1.72704 1.76411 1.99528 2.08726 2.34608 Alpha virt. eigenvalues -- 2.49974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455116 0.251030 -0.092962 0.000693 -0.077245 0.264837 2 C 0.251030 5.456557 0.266402 -0.079863 0.001216 -0.088937 3 C -0.092962 0.266402 5.297403 0.542462 0.000098 -0.000342 4 C 0.000693 -0.079863 0.542462 5.193793 -0.000001 0.000152 5 C -0.077245 0.001216 0.000098 -0.000001 5.189598 0.548273 6 C 0.264837 -0.088937 -0.000342 0.000152 0.548273 5.290682 7 H 0.390807 -0.040038 0.004012 -0.000034 0.001488 -0.052045 8 H -0.040213 0.392596 -0.050800 0.000817 -0.000035 0.003813 9 H -0.000157 -0.040024 0.398724 -0.041650 0.000054 0.001002 10 H -0.000067 0.002546 -0.051314 0.396675 0.000000 0.000002 11 H 0.002617 -0.000073 0.000003 0.000000 0.396707 -0.051899 12 H -0.040003 -0.002396 0.002398 0.000200 -0.040886 0.396766 13 H -0.001784 0.000011 0.000000 0.000000 0.399795 -0.054987 14 H 0.000079 -0.001873 -0.054944 0.399687 0.000000 -0.000001 15 H -0.045258 0.384241 -0.045659 0.001671 0.000569 0.000070 16 H 0.382677 -0.045893 -0.000433 0.001455 0.000132 -0.047196 7 8 9 10 11 12 1 C 0.390807 -0.040213 -0.000157 -0.000067 0.002617 -0.040003 2 C -0.040038 0.392596 -0.040024 0.002546 -0.000073 -0.002396 3 C 0.004012 -0.050800 0.398724 -0.051314 0.000003 0.002398 4 C -0.000034 0.000817 -0.041650 0.396675 0.000000 0.000200 5 C 0.001488 -0.000035 0.000054 0.000000 0.396707 -0.040886 6 C -0.052045 0.003813 0.001002 0.000002 -0.051899 0.396766 7 H 0.500319 -0.002386 -0.000042 0.000001 0.000069 0.002225 8 H -0.002386 0.495933 0.002221 0.000054 0.000001 -0.000014 9 H -0.000042 0.002221 0.458063 -0.002056 -0.000002 0.000648 10 H 0.000001 0.000054 -0.002056 0.465163 0.000000 -0.000003 11 H 0.000069 0.000001 -0.000002 0.000000 0.466764 -0.001961 12 H 0.002225 -0.000014 0.000648 -0.000003 -0.001961 0.455339 13 H 0.002337 -0.000001 0.000000 0.000000 -0.021680 0.002278 14 H -0.000003 0.002236 0.002298 -0.021597 0.000000 0.000001 15 H -0.000563 -0.022542 -0.000986 -0.000059 -0.000008 0.000429 16 H -0.022333 -0.000706 0.000203 -0.000012 -0.000064 0.000219 13 14 15 16 1 C -0.001784 0.000079 -0.045258 0.382677 2 C 0.000011 -0.001873 0.384241 -0.045893 3 C 0.000000 -0.054944 -0.045659 -0.000433 4 C 0.000000 0.399687 0.001671 0.001455 5 C 0.399795 0.000000 0.000569 0.000132 6 C -0.054987 -0.000001 0.000070 -0.047196 7 H 0.002337 -0.000003 -0.000563 -0.022333 8 H -0.000001 0.002236 -0.022542 -0.000706 9 H 0.000000 0.002298 -0.000986 0.000203 10 H 0.000000 -0.021597 -0.000059 -0.000012 11 H -0.021680 0.000000 -0.000008 -0.000064 12 H 0.002278 0.000001 0.000429 0.000219 13 H 0.469930 0.000000 0.000029 0.000093 14 H 0.000000 0.469358 0.000046 0.000109 15 H 0.000029 0.000046 0.498502 0.003118 16 H 0.000093 0.000109 0.003118 0.498756 Mulliken atomic charges: 1 1 C -0.450167 2 C -0.455503 3 C -0.215048 4 C -0.416059 5 C -0.419763 6 C -0.210192 7 H 0.216186 8 H 0.219027 9 H 0.221705 10 H 0.210669 11 H 0.209526 12 H 0.224760 13 H 0.203979 14 H 0.204605 15 H 0.226399 16 H 0.229875 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004105 2 C -0.010077 3 C 0.006658 4 C -0.000785 5 C -0.006258 6 C 0.014568 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 820.6860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0412 Y= 0.1575 Z= 0.0182 Tot= 0.1638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7479 YY= -36.6746 ZZ= -41.4877 XY= -0.3146 XZ= -1.8118 YZ= -0.7843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2222 YY= 2.2955 ZZ= -2.5176 XY= -0.3146 XZ= -1.8118 YZ= -0.7843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0824 YYY= -1.5645 ZZZ= 0.3393 XYY= 0.0946 XXY= -0.3739 XXZ= -2.9815 XZZ= 1.5533 YZZ= 1.5497 YYZ= 0.6707 XYZ= 0.0391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.0400 YYYY= -148.4370 ZZZZ= -88.4862 XXXY= -4.2513 XXXZ= -29.8468 YYYX= -0.6079 YYYZ= -1.8876 ZZZX= -1.6200 ZZZY= -0.9540 XXYY= -158.3852 XXZZ= -181.6036 YYZZ= -42.4301 XXYZ= -3.3431 YYXZ= -2.3730 ZZXY= -0.1576 N-N= 2.164429938409D+02 E-N=-9.710719241864D+02 KE= 2.312922003417D+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 -0.005646781 0.004949824 0.000787976 2 6 0.002825811 -0.003340091 0.006378487 3 6 -0.002123696 -0.000532682 -0.003418422 4 6 0.000188439 0.000019242 0.000383918 5 6 -0.000596235 0.000191951 0.000046415 6 6 0.001684239 -0.001023026 -0.001357996 7 1 0.001390079 0.000199915 -0.000677003 8 1 0.000011617 0.000165137 -0.001244117 9 1 0.001037224 -0.001522223 0.000527526 10 1 0.000440364 0.000263086 -0.000005629 11 1 0.000116447 0.000062894 -0.000070660 12 1 0.000367529 0.002068170 0.000069940 13 1 -0.000285724 -0.000022255 -0.000017938 14 1 -0.000383997 -0.000274712 0.000196393 15 1 0.000660310 0.001681024 -0.000770010 16 1 0.000314375 -0.002886254 -0.000828880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378487 RMS 0.001855813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004367604 RMS 0.001222264 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1523309 trying DSYEV. Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31520 0.31520 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-9.99916461D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06031092 RMS(Int)= 0.00104092 Iteration 2 RMS(Cart)= 0.00149409 RMS(Int)= 0.00005098 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93064 0.00194 0.00000 0.00699 0.00699 2.93763 R2 2.85031 0.00180 0.00000 0.00568 0.00568 2.85599 R3 2.05406 -0.00102 0.00000 -0.00289 -0.00289 2.05117 R4 2.05024 0.00026 0.00000 0.00073 0.00073 2.05097 R5 2.85031 0.00218 0.00000 0.00691 0.00691 2.85722 R6 2.05406 -0.00122 0.00000 -0.00347 -0.00347 2.05059 R7 2.05024 -0.00017 0.00000 -0.00047 -0.00047 2.04977 R8 2.48623 0.00034 0.00000 0.00054 0.00054 2.48678 R9 2.03490 -0.00078 0.00000 -0.00213 -0.00213 2.03278 R10 2.02822 0.00006 0.00000 0.00015 0.00015 2.02837 R11 2.03068 0.00020 0.00000 0.00056 0.00056 2.03123 R12 2.48623 0.00048 0.00000 0.00077 0.00077 2.48700 R13 2.02822 0.00010 0.00000 0.00026 0.00026 2.02848 R14 2.03068 0.00009 0.00000 0.00026 0.00026 2.03093 R15 2.03490 -0.00105 0.00000 -0.00287 -0.00287 2.03203 A1 1.95550 0.00437 0.00000 0.01980 0.01975 1.97525 A2 1.89177 -0.00008 0.00000 0.00838 0.00826 1.90003 A3 1.91200 -0.00326 0.00000 -0.02690 -0.02682 1.88517 A4 1.90750 -0.00176 0.00000 -0.00194 -0.00215 1.90535 A5 1.91957 -0.00049 0.00000 -0.00447 -0.00436 1.91521 A6 1.87557 0.00111 0.00000 0.00484 0.00488 1.88044 A7 1.95550 0.00344 0.00000 0.01558 0.01555 1.97106 A8 1.89177 -0.00016 0.00000 0.00545 0.00537 1.89714 A9 1.91200 -0.00271 0.00000 -0.02261 -0.02257 1.88943 A10 1.90750 -0.00131 0.00000 -0.00058 -0.00070 1.90681 A11 1.91957 -0.00026 0.00000 -0.00216 -0.00208 1.91749 A12 1.87557 0.00090 0.00000 0.00406 0.00407 1.87964 A13 2.18124 -0.00207 0.00000 -0.00935 -0.00937 2.17187 A14 2.01269 0.00281 0.00000 0.01573 0.01571 2.02840 A15 2.08925 -0.00075 0.00000 -0.00639 -0.00641 2.08285 A16 2.12648 0.00006 0.00000 0.00036 0.00036 2.12684 A17 2.12688 -0.00008 0.00000 -0.00049 -0.00049 2.12639 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02996 A19 2.12648 -0.00005 0.00000 -0.00033 -0.00033 2.12614 A20 2.12688 0.00006 0.00000 0.00041 0.00040 2.12728 A21 2.02982 -0.00001 0.00000 -0.00007 -0.00007 2.02976 A22 2.18124 -0.00123 0.00000 -0.00555 -0.00556 2.17568 A23 2.01269 0.00205 0.00000 0.01172 0.01170 2.02439 A24 2.08925 -0.00083 0.00000 -0.00616 -0.00618 2.08307 D1 1.12017 -0.00009 0.00000 0.03586 0.03573 1.15589 D2 -3.05678 0.00033 0.00000 0.04855 0.04850 -3.00828 D3 -1.01515 -0.00018 0.00000 0.04398 0.04392 -0.97123 D4 -3.05678 0.00040 0.00000 0.05144 0.05146 -3.00532 D5 -0.95053 0.00082 0.00000 0.06413 0.06422 -0.88631 D6 1.09109 0.00031 0.00000 0.05956 0.05965 1.15074 D7 -1.01515 -0.00013 0.00000 0.04710 0.04707 -0.96808 D8 1.09109 0.00029 0.00000 0.05979 0.05984 1.15093 D9 3.13271 -0.00022 0.00000 0.05522 0.05526 -3.09521 D10 2.19475 0.00047 0.00000 -0.06412 -0.06410 2.13065 D11 -0.94612 0.00027 0.00000 -0.07532 -0.07534 -1.02146 D12 0.09765 -0.00104 0.00000 -0.08600 -0.08598 0.01167 D13 -3.04322 -0.00125 0.00000 -0.09719 -0.09722 -3.14044 D14 -1.95743 -0.00105 0.00000 -0.08810 -0.08808 -2.04551 D15 1.18488 -0.00126 0.00000 -0.09929 -0.09931 1.08557 D16 1.83329 0.00076 0.00000 0.01389 0.01387 1.84716 D17 -1.30758 0.00097 0.00000 0.02574 0.02577 -1.28181 D18 -0.26380 -0.00037 0.00000 -0.00253 -0.00257 -0.26637 D19 2.87851 -0.00015 0.00000 0.00932 0.00934 2.88784 D20 -2.31889 -0.00054 0.00000 -0.00585 -0.00588 -2.32477 D21 0.82342 -0.00032 0.00000 0.00600 0.00603 0.82945 D22 -3.13886 0.00055 0.00000 0.01945 0.01941 -3.11946 D23 0.00570 0.00051 0.00000 0.01833 0.01829 0.02399 D24 0.00198 0.00033 0.00000 0.00712 0.00716 0.00915 D25 -3.13664 0.00029 0.00000 0.00600 0.00604 -3.13059 D26 -3.13886 -0.00020 0.00000 -0.00878 -0.00875 3.13557 D27 0.00198 0.00001 0.00000 0.00288 0.00285 0.00483 D28 0.00570 -0.00034 0.00000 -0.01283 -0.01280 -0.00710 D29 -3.13664 -0.00012 0.00000 -0.00118 -0.00121 -3.13784 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.178517 0.001800 NO RMS Displacement 0.059990 0.001200 NO Predicted change in Energy=-5.378975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270473 0.723628 0.935137 2 6 0 -0.428707 -0.664478 0.905687 3 6 0 0.333671 -1.691154 0.098980 4 6 0 1.026668 -2.681433 0.619381 5 6 0 -0.199503 2.582312 -0.678145 6 6 0 0.311170 1.397844 -0.416851 7 1 0 -0.252244 1.365028 1.637659 8 1 0 -0.538844 -1.020204 1.924913 9 1 0 0.300688 -1.575602 -0.969986 10 1 0 1.569532 -3.376132 0.007165 11 1 0 -0.139795 3.021184 -1.655930 12 1 0 0.806640 0.852982 -1.200378 13 1 0 -0.700089 3.163327 0.074762 14 1 0 1.078942 -2.840260 1.681178 15 1 0 -1.423182 -0.535333 0.492286 16 1 0 1.281087 0.582591 1.304871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554528 0.000000 3 C 2.556233 1.511973 0.000000 4 C 3.502282 2.503637 1.315946 0.000000 5 C 2.505646 3.619766 4.376153 5.558245 0.000000 6 C 1.511323 2.559238 3.131853 4.269218 1.316064 7 H 1.085433 2.164675 3.471467 4.364213 2.616775 8 H 2.162314 1.085124 2.132016 2.629625 4.457487 9 H 2.986112 2.209143 1.075699 2.067848 4.198049 10 H 4.399627 3.486169 2.091633 1.073366 6.253174 11 H 3.487221 4.497717 5.050744 6.249602 1.073423 12 H 2.205591 2.874766 2.895628 3.981460 2.067760 13 H 2.763035 3.926343 4.963389 6.118784 1.074724 14 H 3.729812 2.758337 2.092659 1.074882 6.050216 15 H 2.156285 1.084692 2.139426 3.259396 3.547818 16 H 1.085327 2.153584 2.742570 3.344919 3.181726 6 7 8 9 10 6 C 0.000000 7 H 2.130616 0.000000 8 H 3.471793 2.419501 0.000000 9 H 3.024476 3.968987 3.064918 0.000000 10 H 4.955211 5.334414 3.697757 2.409708 0.000000 11 H 2.091392 3.688256 5.414287 4.668511 6.827396 12 H 1.075304 3.072113 3.884147 2.491404 4.463806 13 H 2.093145 2.424271 4.577225 4.954846 6.922446 14 H 4.790901 4.411168 2.447293 3.038701 1.824872 15 H 2.751669 2.508854 1.752020 2.488398 4.154734 16 H 2.137687 1.753299 2.503108 3.285415 4.175970 11 12 13 14 15 11 H 0.000000 12 H 2.409226 0.000000 13 H 1.824672 3.038734 0.000000 14 H 6.854060 4.692287 6.464409 0.000000 15 H 4.348647 3.124841 3.791737 3.603717 0.000000 16 H 4.090475 2.564076 3.478278 3.449403 3.036958 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 -0.593298 0.708494 -0.449452 2 6 0 0.626101 0.739372 0.514224 3 6 0 1.563846 -0.429900 0.315477 4 6 0 2.740488 -0.349342 -0.268252 5 6 0 -2.805755 -0.333267 0.096469 6 6 0 -1.526798 -0.451500 -0.190440 7 1 0 -1.143913 1.638452 -0.348633 8 1 0 1.170166 1.665037 0.357284 9 1 0 1.217637 -1.383077 0.674251 10 1 0 3.365072 -1.211425 -0.405449 11 1 0 -3.429088 -1.190348 0.267070 12 1 0 -1.090950 -1.431961 -0.261231 13 1 0 -3.283830 0.626147 0.173940 14 1 0 3.129935 0.583929 -0.632542 15 1 0 0.253974 0.744339 1.533074 16 1 0 -0.216513 0.655763 -1.465911 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4548152 1.6068050 1.5106463 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 215.7323754206 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) = -231.691203841 A.U. after 11 cycles Convg = 0.4120D-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 0.000385990 0.000585496 0.000080223 2 6 -0.001559893 -0.000531993 -0.000109970 3 6 0.000073474 0.002005532 -0.000505796 4 6 0.000157613 -0.000281861 0.000659986 5 6 -0.001079942 -0.000080204 0.000179443 6 6 0.000671699 -0.001437206 0.000662518 7 1 0.000241878 -0.000387954 -0.000157512 8 1 0.000416128 0.000363054 -0.000234040 9 1 0.000102657 0.000383785 -0.000098140 10 1 -0.000210110 -0.000187647 0.000008644 11 1 -0.000006276 -0.000013928 0.000016392 12 1 0.000586985 -0.000222216 -0.000090072 13 1 0.000104869 0.000073292 -0.000008055 14 1 0.000112291 0.000003020 -0.000033395 15 1 -0.000562032 -0.000373986 -0.000090872 16 1 0.000564669 0.000102814 -0.000279354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005532 RMS 0.000546868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002448352 RMS 0.000598784 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.70D-04 DEPred=-5.38D-04 R= 8.73D-01 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1515D-01 Trust test= 8.73D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00470 0.00660 0.01710 0.01736 Eigenvalues --- 0.03202 0.03204 0.03204 0.03251 0.04007 Eigenvalues --- 0.04063 0.05422 0.05468 0.09312 0.09369 Eigenvalues --- 0.12845 0.13317 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.21447 0.21997 Eigenvalues --- 0.22000 0.26363 0.28153 0.31513 0.33940 Eigenvalues --- 0.35008 0.35170 0.35400 0.35595 0.36378 Eigenvalues --- 0.36649 0.36656 0.36811 0.36818 0.36904 Eigenvalues --- 0.62999 0.63044 RFO step: Lambda=-2.61478182D-04 EMin= 2.60044611D-03 Quartic linear search produced a step of -0.04441. Iteration 1 RMS(Cart)= 0.04678984 RMS(Int)= 0.00095688 Iteration 2 RMS(Cart)= 0.00146744 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93763 -0.00056 -0.00031 0.00014 -0.00017 2.93747 R2 2.85599 -0.00142 -0.00025 -0.00259 -0.00284 2.85315 R3 2.05117 -0.00045 0.00013 -0.00206 -0.00194 2.04923 R4 2.05097 0.00042 -0.00003 0.00133 0.00130 2.05227 R5 2.85722 -0.00120 -0.00031 -0.00156 -0.00187 2.85534 R6 2.05059 -0.00038 0.00015 -0.00206 -0.00190 2.04868 R7 2.04977 0.00051 0.00002 0.00121 0.00123 2.05101 R8 2.48678 0.00063 -0.00002 0.00112 0.00109 2.48787 R9 2.03278 0.00014 0.00009 -0.00028 -0.00018 2.03259 R10 2.02837 0.00001 -0.00001 0.00007 0.00007 2.02843 R11 2.03123 -0.00003 -0.00002 0.00009 0.00007 2.03130 R12 2.48700 0.00032 -0.00003 0.00072 0.00068 2.48768 R13 2.02848 -0.00002 -0.00001 0.00002 0.00001 2.02849 R14 2.03093 -0.00001 -0.00001 0.00004 0.00003 2.03096 R15 2.03203 0.00045 0.00013 0.00032 0.00044 2.03247 A1 1.97525 -0.00212 -0.00088 -0.00430 -0.00519 1.97006 A2 1.90003 0.00015 -0.00037 0.00162 0.00127 1.90130 A3 1.88517 0.00117 0.00119 -0.00150 -0.00034 1.88484 A4 1.90535 0.00103 0.00010 0.00419 0.00430 1.90965 A5 1.91521 0.00007 0.00019 -0.00374 -0.00356 1.91165 A6 1.88044 -0.00022 -0.00022 0.00413 0.00391 1.88435 A7 1.97106 -0.00245 -0.00069 -0.00702 -0.00771 1.96334 A8 1.89714 0.00036 -0.00024 0.00143 0.00120 1.89834 A9 1.88943 0.00107 0.00100 -0.00093 0.00005 1.88948 A10 1.90681 0.00095 0.00003 0.00328 0.00331 1.91012 A11 1.91749 0.00042 0.00009 -0.00013 -0.00006 1.91743 A12 1.87964 -0.00028 -0.00018 0.00385 0.00367 1.88330 A13 2.17187 -0.00049 0.00042 -0.00489 -0.00448 2.16739 A14 2.02840 0.00000 -0.00070 0.00429 0.00359 2.03200 A15 2.08285 0.00049 0.00028 0.00060 0.00089 2.08373 A16 2.12684 0.00000 -0.00002 0.00010 0.00008 2.12691 A17 2.12639 0.00007 0.00002 0.00027 0.00029 2.12668 A18 2.02996 -0.00007 -0.00001 -0.00037 -0.00038 2.02958 A19 2.12614 -0.00003 0.00001 -0.00028 -0.00027 2.12587 A20 2.12728 0.00006 -0.00002 0.00046 0.00044 2.12772 A21 2.02976 -0.00003 0.00000 -0.00017 -0.00017 2.02959 A22 2.17568 -0.00057 0.00025 -0.00411 -0.00387 2.17181 A23 2.02439 0.00006 -0.00052 0.00340 0.00287 2.02726 A24 2.08307 0.00051 0.00027 0.00077 0.00104 2.08411 D1 1.15589 -0.00031 -0.00159 -0.03130 -0.03287 1.12302 D2 -3.00828 -0.00046 -0.00215 -0.03074 -0.03288 -3.04116 D3 -0.97123 -0.00001 -0.00195 -0.02590 -0.02785 -0.99909 D4 -3.00532 -0.00031 -0.00228 -0.02766 -0.02995 -3.03527 D5 -0.88631 -0.00046 -0.00285 -0.02710 -0.02996 -0.91627 D6 1.15074 -0.00001 -0.00265 -0.02227 -0.02493 1.12581 D7 -0.96808 0.00014 -0.00209 -0.02273 -0.02482 -0.99290 D8 1.15093 0.00000 -0.00266 -0.02216 -0.02482 1.12610 D9 -3.09521 0.00045 -0.00245 -0.01733 -0.01979 -3.11500 D10 2.13065 -0.00066 0.00285 -0.07490 -0.07206 2.05859 D11 -1.02146 -0.00048 0.00335 -0.06803 -0.06469 -1.08615 D12 0.01167 -0.00016 0.00382 -0.07708 -0.07326 -0.06159 D13 -3.14044 0.00003 0.00432 -0.07021 -0.06589 3.07685 D14 -2.04551 -0.00054 0.00391 -0.08237 -0.07845 -2.12396 D15 1.08557 -0.00035 0.00441 -0.07550 -0.07108 1.01449 D16 1.84716 -0.00001 -0.00062 0.02207 0.02145 1.86861 D17 -1.28181 -0.00007 -0.00114 0.02212 0.02097 -1.26084 D18 -0.26637 0.00048 0.00011 0.02259 0.02271 -0.24366 D19 2.88784 0.00042 -0.00041 0.02264 0.02223 2.91008 D20 -2.32477 0.00001 0.00026 0.01605 0.01631 -2.30846 D21 0.82945 -0.00005 -0.00027 0.01610 0.01583 0.84528 D22 -3.11946 -0.00027 -0.00086 -0.00313 -0.00399 -3.12344 D23 0.02399 -0.00011 -0.00081 0.00131 0.00050 0.02449 D24 0.00915 -0.00021 -0.00032 -0.00315 -0.00348 0.00567 D25 -3.13059 -0.00005 -0.00027 0.00129 0.00102 -3.12958 D26 3.13557 0.00010 0.00039 0.00286 0.00325 3.13882 D27 0.00483 -0.00009 -0.00013 -0.00423 -0.00436 0.00047 D28 -0.00710 0.00020 0.00057 0.00453 0.00509 -0.00200 D29 -3.13784 0.00001 0.00005 -0.00257 -0.00251 -3.14036 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.176099 0.001800 NO RMS Displacement 0.047188 0.001200 NO Predicted change in Energy=-1.379726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286616 0.732405 0.955067 2 6 0 -0.422832 -0.650340 0.923733 3 6 0 0.326974 -1.666019 0.093517 4 6 0 1.005999 -2.675815 0.595982 5 6 0 -0.221252 2.542568 -0.695920 6 6 0 0.346843 1.392058 -0.401689 7 1 0 -0.237309 1.381112 1.648337 8 1 0 -0.519835 -1.015683 1.939814 9 1 0 0.298193 -1.527777 -0.972775 10 1 0 1.539305 -3.366820 -0.028748 11 1 0 -0.149234 2.974817 -1.675831 12 1 0 0.899827 0.866835 -1.160062 13 1 0 -0.781991 3.101557 0.030831 14 1 0 1.052417 -2.857453 1.654425 15 1 0 -1.421599 -0.511089 0.522425 16 1 0 1.294384 0.583943 1.331622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554440 0.000000 3 C 2.548791 1.510983 0.000000 4 C 3.501774 2.500306 1.316524 0.000000 5 C 2.502075 3.585885 4.316940 5.514225 0.000000 6 C 1.509820 2.553533 3.097977 4.239980 1.316426 7 H 1.084408 2.164779 3.467115 4.371719 2.616252 8 H 2.162384 1.084116 2.132800 2.624898 4.438175 9 H 2.970713 2.210546 1.075601 2.068811 4.112686 10 H 4.397814 3.483742 2.092228 1.073401 6.202059 11 H 3.484250 4.469267 4.989461 6.198817 1.073430 12 H 2.206326 2.897145 2.883569 3.955418 2.068896 13 H 2.758444 3.873371 4.895254 6.074071 1.074739 14 H 3.736661 2.753474 2.093374 1.074918 6.025494 15 H 2.156723 1.085345 2.139003 3.253411 3.500002 16 H 1.086016 2.153755 2.744288 3.354156 3.200670 6 7 8 9 10 6 C 0.000000 7 H 2.131656 0.000000 8 H 3.468571 2.430927 0.000000 9 H 2.975558 3.952040 3.068320 0.000000 10 H 4.920159 5.339646 3.693661 2.411145 0.000000 11 H 2.091567 3.687512 5.397622 4.579064 6.766121 12 H 1.075538 3.073218 3.894682 2.476127 4.428615 13 H 2.093735 2.423414 4.545835 4.858473 6.872544 14 H 4.773236 4.430447 2.438347 3.039584 1.824715 15 H 2.757416 2.500128 1.754077 2.495388 4.150414 16 H 2.134303 1.755526 2.494011 3.280549 4.185585 11 12 13 14 15 11 H 0.000000 12 H 2.410422 0.000000 13 H 1.824593 3.039856 0.000000 14 H 6.822751 4.670647 6.442896 0.000000 15 H 4.313094 3.180952 3.701617 3.592715 0.000000 16 H 4.104276 2.538541 3.513086 3.464961 3.038167 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 -0.594248 0.724523 -0.467296 2 6 0 0.618195 0.752350 0.505066 3 6 0 1.537890 -0.431527 0.316205 4 6 0 2.727129 -0.362280 -0.244284 5 6 0 -2.774272 -0.347660 0.131283 6 6 0 -1.511906 -0.450239 -0.227723 7 1 0 -1.153784 1.647041 -0.358578 8 1 0 1.173180 1.669670 0.344368 9 1 0 1.170872 -1.382389 0.659828 10 1 0 3.343650 -1.231266 -0.374491 11 1 0 -3.389928 -1.212899 0.288064 12 1 0 -1.080710 -1.425288 -0.369612 13 1 0 -3.246036 0.606004 0.283029 14 1 0 3.137085 0.568651 -0.591779 15 1 0 0.238505 0.765810 1.521742 16 1 0 -0.209569 0.683674 -1.482079 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2090906 1.6330438 1.5309688 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 216.1520760997 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) = -231.691395011 A.U. after 11 cycles Convg = 0.3143D-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 0.001517071 -0.000604068 -0.000159096 2 6 -0.001282363 0.000488227 -0.001601909 3 6 0.000453037 0.000003792 0.000844273 4 6 -0.000193948 -0.000264474 -0.000073248 5 6 -0.000487504 -0.000235862 -0.000267268 6 6 -0.000491110 0.000164360 0.000292742 7 1 0.000059073 0.000096435 0.000104849 8 1 0.000170401 -0.000067614 0.000198322 9 1 -0.000153555 0.000474076 0.000071631 10 1 -0.000025431 -0.000077111 0.000011658 11 1 -0.000153030 -0.000011556 -0.000043100 12 1 0.000517310 -0.000034073 0.000297815 13 1 0.000223515 0.000055255 0.000049653 14 1 0.000142545 0.000115682 -0.000090863 15 1 -0.000158172 -0.000323414 0.000213315 16 1 -0.000137840 0.000220346 0.000151227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601909 RMS 0.000456276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000991756 RMS 0.000269121 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.38D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 6.0025D-01 Trust test= 1.39D+00 RLast= 2.00D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00201 0.00275 0.00662 0.01711 0.01728 Eigenvalues --- 0.03202 0.03204 0.03237 0.03249 0.04099 Eigenvalues --- 0.04593 0.05435 0.05643 0.09299 0.09341 Eigenvalues --- 0.12801 0.13236 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16575 0.21968 0.22000 Eigenvalues --- 0.24093 0.25466 0.28214 0.31555 0.33098 Eigenvalues --- 0.35165 0.35300 0.35418 0.35844 0.36377 Eigenvalues --- 0.36656 0.36663 0.36765 0.36818 0.36860 Eigenvalues --- 0.63011 0.63088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.98117706D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79974 -0.79974 Iteration 1 RMS(Cart)= 0.07057462 RMS(Int)= 0.00246761 Iteration 2 RMS(Cart)= 0.00378885 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93747 0.00018 -0.00013 0.00305 0.00291 2.94038 R2 2.85315 -0.00034 -0.00227 0.00037 -0.00190 2.85124 R3 2.04923 0.00010 -0.00155 0.00031 -0.00124 2.04799 R4 2.05227 -0.00011 0.00104 -0.00073 0.00031 2.05258 R5 2.85534 -0.00048 -0.00150 -0.00040 -0.00189 2.85345 R6 2.04868 0.00019 -0.00152 0.00065 -0.00088 2.04781 R7 2.05101 0.00003 0.00099 -0.00036 0.00063 2.05164 R8 2.48787 0.00008 0.00087 0.00004 0.00091 2.48878 R9 2.03259 -0.00001 -0.00015 -0.00053 -0.00068 2.03191 R10 2.02843 0.00003 0.00005 0.00017 0.00022 2.02866 R11 2.03130 -0.00010 0.00005 -0.00038 -0.00033 2.03097 R12 2.48768 0.00007 0.00055 0.00020 0.00075 2.48844 R13 2.02849 0.00002 0.00001 0.00019 0.00020 2.02868 R14 2.03096 -0.00005 0.00002 -0.00021 -0.00019 2.03077 R15 2.03247 0.00007 0.00035 -0.00052 -0.00017 2.03231 A1 1.97006 -0.00099 -0.00415 -0.00152 -0.00569 1.96437 A2 1.90130 0.00004 0.00101 -0.00330 -0.00230 1.89900 A3 1.88484 0.00065 -0.00027 0.00466 0.00438 1.88922 A4 1.90965 0.00029 0.00344 -0.00451 -0.00109 1.90856 A5 1.91165 0.00028 -0.00285 0.00662 0.00377 1.91541 A6 1.88435 -0.00025 0.00313 -0.00192 0.00121 1.88556 A7 1.96334 -0.00046 -0.00617 0.00250 -0.00368 1.95966 A8 1.89834 0.00001 0.00096 -0.00190 -0.00095 1.89739 A9 1.88948 0.00043 0.00004 0.00237 0.00241 1.89189 A10 1.91012 0.00007 0.00265 -0.00459 -0.00196 1.90816 A11 1.91743 0.00007 -0.00005 0.00231 0.00225 1.91968 A12 1.88330 -0.00012 0.00293 -0.00077 0.00216 1.88547 A13 2.16739 0.00059 -0.00358 0.00372 0.00014 2.16753 A14 2.03200 -0.00078 0.00287 -0.00490 -0.00203 2.02997 A15 2.08373 0.00020 0.00071 0.00120 0.00191 2.08565 A16 2.12691 0.00005 0.00006 0.00067 0.00073 2.12764 A17 2.12668 -0.00002 0.00023 -0.00044 -0.00021 2.12647 A18 2.02958 -0.00003 -0.00031 -0.00019 -0.00050 2.02907 A19 2.12587 0.00011 -0.00022 0.00122 0.00100 2.12688 A20 2.12772 -0.00009 0.00035 -0.00106 -0.00071 2.12702 A21 2.02959 -0.00002 -0.00014 -0.00017 -0.00031 2.02928 A22 2.17181 0.00028 -0.00309 0.00198 -0.00113 2.17068 A23 2.02726 -0.00047 0.00230 -0.00269 -0.00041 2.02685 A24 2.08411 0.00019 0.00083 0.00072 0.00153 2.08564 D1 1.12302 0.00022 -0.02629 0.02041 -0.00588 1.11714 D2 -3.04116 0.00003 -0.02630 0.01492 -0.01138 -3.05255 D3 -0.99909 0.00013 -0.02227 0.01428 -0.00800 -1.00709 D4 -3.03527 -0.00004 -0.02395 0.01133 -0.01262 -3.04789 D5 -0.91627 -0.00023 -0.02396 0.00583 -0.01812 -0.93439 D6 1.12581 -0.00013 -0.01993 0.00519 -0.01474 1.11107 D7 -0.99290 0.00005 -0.01985 0.00984 -0.01001 -1.00291 D8 1.12610 -0.00015 -0.01985 0.00434 -0.01551 1.11059 D9 -3.11500 -0.00005 -0.01583 0.00370 -0.01213 -3.12713 D10 2.05859 -0.00055 -0.05763 -0.07642 -0.13405 1.92454 D11 -1.08615 -0.00048 -0.05174 -0.07396 -0.12570 -1.21185 D12 -0.06159 -0.00014 -0.05859 -0.06799 -0.12658 -0.18817 D13 3.07685 -0.00007 -0.05270 -0.06553 -0.11823 2.95863 D14 -2.12396 -0.00018 -0.06274 -0.06689 -0.12963 -2.25359 D15 1.01449 -0.00010 -0.05685 -0.06443 -0.12127 0.89321 D16 1.86861 -0.00009 0.01715 0.00865 0.02581 1.89442 D17 -1.26084 -0.00014 0.01677 0.00705 0.02382 -1.23702 D18 -0.24366 0.00014 0.01817 0.01261 0.03078 -0.21288 D19 2.91008 0.00009 0.01778 0.01101 0.02879 2.93886 D20 -2.30846 0.00020 0.01304 0.01493 0.02797 -2.28048 D21 0.84528 0.00015 0.01266 0.01332 0.02598 0.87126 D22 -3.12344 -0.00008 -0.00319 0.00064 -0.00255 -3.12599 D23 0.02449 -0.00017 0.00040 -0.00652 -0.00612 0.01838 D24 0.00567 -0.00003 -0.00278 0.00226 -0.00052 0.00515 D25 -3.12958 -0.00013 0.00081 -0.00491 -0.00410 -3.13367 D26 3.13882 0.00016 0.00260 0.00774 0.01034 -3.13402 D27 0.00047 0.00009 -0.00348 0.00522 0.00173 0.00220 D28 -0.00200 0.00023 0.00407 0.01012 0.01419 0.01219 D29 -3.14036 0.00016 -0.00201 0.00759 0.00558 -3.13477 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.261059 0.001800 NO RMS Displacement 0.070909 0.001200 NO Predicted change in Energy=-1.176741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328122 0.744756 0.973227 2 6 0 -0.407421 -0.625793 0.932606 3 6 0 0.323678 -1.643124 0.089650 4 6 0 0.965525 -2.684547 0.577482 5 6 0 -0.268524 2.490351 -0.715193 6 6 0 0.397699 1.404488 -0.381921 7 1 0 -0.189825 1.398834 1.664912 8 1 0 -0.501450 -1.000033 1.945229 9 1 0 0.311755 -1.478626 -0.972865 10 1 0 1.485596 -3.378122 -0.055702 11 1 0 -0.194053 2.922508 -1.695075 12 1 0 1.037974 0.932910 -1.105976 13 1 0 -0.913864 2.995768 -0.020255 14 1 0 0.995703 -2.888859 1.632195 15 1 0 -1.406664 -0.466855 0.538966 16 1 0 1.332257 0.580645 1.353447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555981 0.000000 3 C 2.546114 1.509981 0.000000 4 C 3.510415 2.499912 1.317007 0.000000 5 C 2.500771 3.527731 4.252540 5.474802 0.000000 6 C 1.508812 2.549165 3.084768 4.238288 1.316823 7 H 1.083751 2.163963 3.463905 4.380791 2.619638 8 H 2.162699 1.083653 2.130158 2.619224 4.394870 9 H 2.954821 2.208021 1.075240 2.070081 4.019440 10 H 4.404153 3.483616 2.093179 1.073518 6.160426 11 H 3.483548 4.420483 4.929329 6.160210 1.073533 12 H 2.205080 2.945257 2.928428 3.990648 2.070090 13 H 2.756192 3.778907 4.802386 6.012934 1.074639 14 H 3.752740 2.753116 2.093542 1.074744 6.003699 15 H 2.160108 1.085679 2.139994 3.247602 3.407836 16 H 1.086179 2.158490 2.749466 3.376106 3.238634 6 7 8 9 10 6 C 0.000000 7 H 2.129494 0.000000 8 H 3.464941 2.435211 0.000000 9 H 2.944307 3.935635 3.066860 0.000000 10 H 4.915617 5.346668 3.688819 2.413955 0.000000 11 H 2.092589 3.689324 5.360283 4.488586 6.723593 12 H 1.075450 3.066332 3.926315 2.522026 4.459645 13 H 2.093603 2.431917 4.472096 4.736012 6.810664 14 H 4.779864 4.448691 2.430457 3.040211 1.824382 15 H 2.757840 2.495845 1.755353 2.502454 4.146598 16 H 2.136263 1.755898 2.492234 3.270130 4.204884 11 12 13 14 15 11 H 0.000000 12 H 2.413178 0.000000 13 H 1.824422 3.040369 0.000000 14 H 6.801340 4.701625 6.403583 0.000000 15 H 4.236643 3.262120 3.541940 3.582264 0.000000 16 H 4.136112 2.501890 3.572805 3.496916 3.043406 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 -0.594708 0.738893 -0.496203 2 6 0 0.600247 0.747734 0.500333 3 6 0 1.515162 -0.437951 0.307655 4 6 0 2.725622 -0.362972 -0.205834 5 6 0 -2.734965 -0.358591 0.188402 6 6 0 -1.511087 -0.441949 -0.290343 7 1 0 -1.158316 1.656456 -0.373977 8 1 0 1.163914 1.662418 0.359143 9 1 0 1.126011 -1.394041 0.608645 10 1 0 3.340220 -1.232978 -0.339256 11 1 0 -3.350495 -1.227489 0.324823 12 1 0 -1.110856 -1.404088 -0.556232 13 1 0 -3.174874 0.583389 0.460435 14 1 0 3.154356 0.573623 -0.512515 15 1 0 0.203582 0.750078 1.510952 16 1 0 -0.195172 0.721649 -1.506084 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9879899 1.6527911 1.5509553 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 216.4369306146 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) = -231.691517436 A.U. after 12 cycles Convg = 0.8502D-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 0.000593175 -0.000771978 0.000085185 2 6 0.000243289 0.000700842 -0.001020189 3 6 0.000327754 -0.001055089 0.000863335 4 6 -0.000123442 0.000389330 -0.000480999 5 6 0.000311884 -0.000379723 -0.000160010 6 6 -0.000439582 0.000785944 -0.000490166 7 1 -0.000181302 0.000241300 0.000570049 8 1 -0.000247285 -0.000120123 0.000596910 9 1 -0.000121126 0.000344247 -0.000226240 10 1 -0.000067870 0.000057251 -0.000020111 11 1 -0.000113444 -0.000124397 0.000011263 12 1 0.000139094 -0.000163564 -0.000044709 13 1 0.000022720 0.000058797 0.000117320 14 1 -0.000044964 -0.000007362 0.000026707 15 1 0.000375978 -0.000037608 0.000145494 16 1 -0.000674878 0.000082133 0.000026162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055089 RMS 0.000408074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000701176 RMS 0.000258978 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 2 3 4 DE= -1.22D-04 DEPred=-1.18D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.0095D+00 9.5678D-01 Trust test= 1.04D+00 RLast= 3.19D-01 DXMaxT set to 9.57D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00176 0.00283 0.00663 0.01716 0.01724 Eigenvalues --- 0.03201 0.03209 0.03237 0.03244 0.04151 Eigenvalues --- 0.04767 0.05442 0.05661 0.09259 0.09346 Eigenvalues --- 0.12773 0.13211 0.15998 0.16000 0.16000 Eigenvalues --- 0.16010 0.16016 0.16509 0.21955 0.22001 Eigenvalues --- 0.23759 0.25452 0.28146 0.31555 0.33165 Eigenvalues --- 0.35168 0.35306 0.35410 0.36358 0.36469 Eigenvalues --- 0.36655 0.36678 0.36818 0.36826 0.37735 Eigenvalues --- 0.63030 0.63672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.94881289D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97940 0.14008 -0.11948 Iteration 1 RMS(Cart)= 0.01561853 RMS(Int)= 0.00007027 Iteration 2 RMS(Cart)= 0.00012316 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94038 -0.00040 -0.00008 -0.00101 -0.00109 2.93929 R2 2.85124 0.00058 -0.00030 0.00188 0.00158 2.85282 R3 2.04799 0.00060 -0.00021 0.00159 0.00139 2.04938 R4 2.05258 -0.00063 0.00015 -0.00174 -0.00159 2.05099 R5 2.85345 0.00008 -0.00018 0.00031 0.00012 2.85357 R6 2.04781 0.00062 -0.00021 0.00168 0.00147 2.04927 R7 2.05164 -0.00040 0.00013 -0.00112 -0.00099 2.05065 R8 2.48878 -0.00064 0.00011 -0.00095 -0.00084 2.48794 R9 2.03191 0.00028 -0.00001 0.00065 0.00064 2.03255 R10 2.02866 -0.00006 0.00000 -0.00013 -0.00013 2.02853 R11 2.03097 0.00003 0.00001 0.00005 0.00006 2.03103 R12 2.48844 -0.00047 0.00007 -0.00068 -0.00062 2.48782 R13 2.02868 -0.00007 0.00000 -0.00016 -0.00016 2.02852 R14 2.03077 0.00009 0.00001 0.00022 0.00023 2.03100 R15 2.03231 0.00018 0.00006 0.00040 0.00045 2.03276 A1 1.96437 -0.00062 -0.00050 -0.00235 -0.00285 1.96153 A2 1.89900 0.00010 0.00020 -0.00013 0.00007 1.89907 A3 1.88922 0.00010 -0.00013 -0.00032 -0.00045 1.88877 A4 1.90856 0.00033 0.00054 0.00202 0.00255 1.91111 A5 1.91541 0.00029 -0.00050 0.00226 0.00175 1.91716 A6 1.88556 -0.00018 0.00044 -0.00151 -0.00107 1.88449 A7 1.95966 0.00016 -0.00085 0.00137 0.00052 1.96018 A8 1.89739 -0.00001 0.00016 0.00113 0.00128 1.89867 A9 1.89189 -0.00012 -0.00004 -0.00213 -0.00217 1.88972 A10 1.90816 0.00010 0.00044 0.00216 0.00259 1.91075 A11 1.91968 -0.00010 -0.00005 -0.00159 -0.00164 1.91804 A12 1.88547 -0.00003 0.00039 -0.00104 -0.00064 1.88483 A13 2.16753 0.00070 -0.00054 0.00318 0.00265 2.17017 A14 2.02997 -0.00068 0.00047 -0.00361 -0.00314 2.02683 A15 2.08565 -0.00003 0.00007 0.00042 0.00048 2.08613 A16 2.12764 -0.00007 -0.00001 -0.00037 -0.00037 2.12727 A17 2.12647 0.00001 0.00004 0.00003 0.00006 2.12653 A18 2.02907 0.00006 -0.00004 0.00034 0.00031 2.02938 A19 2.12688 0.00001 -0.00005 0.00017 0.00012 2.12700 A20 2.12702 -0.00005 0.00007 -0.00040 -0.00034 2.12668 A21 2.02928 0.00004 -0.00001 0.00023 0.00022 2.02950 A22 2.17068 0.00026 -0.00044 0.00117 0.00072 2.17140 A23 2.02685 -0.00025 0.00035 -0.00131 -0.00096 2.02589 A24 2.08564 -0.00001 0.00009 0.00012 0.00020 2.08585 D1 1.11714 -0.00015 -0.00381 -0.00850 -0.01231 1.10483 D2 -3.05255 0.00008 -0.00369 -0.00414 -0.00783 -3.06038 D3 -1.00709 -0.00003 -0.00316 -0.00593 -0.00909 -1.01618 D4 -3.04789 -0.00007 -0.00332 -0.00757 -0.01089 -3.05878 D5 -0.93439 0.00015 -0.00321 -0.00321 -0.00642 -0.94080 D6 1.11107 0.00004 -0.00267 -0.00500 -0.00767 1.10340 D7 -1.00291 -0.00018 -0.00276 -0.00962 -0.01238 -1.01529 D8 1.11059 0.00004 -0.00265 -0.00525 -0.00790 1.10269 D9 -3.12713 -0.00007 -0.00212 -0.00704 -0.00916 -3.13629 D10 1.92454 -0.00004 -0.00585 -0.01058 -0.01643 1.90810 D11 -1.21185 0.00005 -0.00514 -0.00578 -0.01092 -1.22277 D12 -0.18817 0.00002 -0.00615 -0.01027 -0.01641 -0.20458 D13 2.95863 0.00011 -0.00544 -0.00546 -0.01090 2.94773 D14 -2.25359 -0.00012 -0.00670 -0.01097 -0.01768 -2.27126 D15 0.89321 -0.00003 -0.00599 -0.00616 -0.01216 0.88105 D16 1.89442 0.00011 0.00203 0.00694 0.00897 1.90339 D17 -1.23702 0.00013 0.00201 0.00810 0.01012 -1.22690 D18 -0.21288 -0.00005 0.00208 0.00315 0.00523 -0.20765 D19 2.93886 -0.00003 0.00206 0.00431 0.00637 2.94523 D20 -2.28048 -0.00001 0.00137 0.00405 0.00542 -2.27506 D21 0.87126 0.00001 0.00136 0.00521 0.00657 0.87783 D22 -3.12599 -0.00001 -0.00042 0.00026 -0.00016 -3.12615 D23 0.01838 0.00004 0.00019 0.00135 0.00154 0.01991 D24 0.00515 -0.00003 -0.00040 -0.00096 -0.00136 0.00379 D25 -3.13367 0.00002 0.00021 0.00013 0.00034 -3.13333 D26 -3.13402 0.00018 0.00017 0.00691 0.00709 -3.12694 D27 0.00220 0.00009 -0.00056 0.00195 0.00139 0.00359 D28 0.01219 0.00012 0.00032 0.00532 0.00564 0.01783 D29 -3.13477 0.00003 -0.00041 0.00036 -0.00006 -3.13483 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.041406 0.001800 NO RMS Displacement 0.015648 0.001200 NO Predicted change in Energy=-1.231979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331296 0.749452 0.982409 2 6 0 -0.403474 -0.620819 0.940569 3 6 0 0.323185 -1.635188 0.090122 4 6 0 0.960254 -2.684113 0.566819 5 6 0 -0.272238 2.476730 -0.723703 6 6 0 0.406250 1.403394 -0.376184 7 1 0 -0.190102 1.404891 1.671357 8 1 0 -0.496744 -0.998122 1.952957 9 1 0 0.311850 -1.458924 -0.970855 10 1 0 1.476261 -3.373596 -0.073995 11 1 0 -0.197684 2.900597 -1.707100 12 1 0 1.058360 0.934117 -1.091474 13 1 0 -0.929499 2.979044 -0.037557 14 1 0 0.989165 -2.899934 1.619306 15 1 0 -1.402801 -0.459231 0.549674 16 1 0 1.332429 0.586004 1.368385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555403 0.000000 3 C 2.546124 1.510045 0.000000 4 C 3.515348 2.501324 1.316563 0.000000 5 C 2.501711 3.518782 4.233758 5.460657 0.000000 6 C 1.509646 2.546945 3.075276 4.231298 1.316497 7 H 1.084484 2.164042 3.464945 4.388994 2.625242 8 H 2.163707 1.084429 2.132671 2.624268 4.391982 9 H 2.948312 2.206275 1.075580 2.070255 3.986428 10 H 4.407546 3.484326 2.092506 1.073449 6.140495 11 H 3.484351 4.410541 4.906593 6.140074 1.073448 12 H 2.205382 2.946859 2.921982 3.981349 2.070121 13 H 2.756994 3.767286 4.782955 6.000648 1.074760 14 H 3.762506 2.755811 2.093206 1.074776 5.999112 15 H 2.157607 1.085156 2.138478 3.245677 3.394043 16 H 1.085339 2.157037 2.754310 3.387430 3.244478 6 7 8 9 10 6 C 0.000000 7 H 2.132618 0.000000 8 H 3.465194 2.438811 0.000000 9 H 2.924963 3.928699 3.068361 0.000000 10 H 4.904679 5.353219 3.693800 2.413749 0.000000 11 H 2.092293 3.694748 5.355881 4.450517 6.695866 12 H 1.075690 3.068145 3.926888 2.509675 4.445931 13 H 2.093219 2.438248 4.468476 4.701867 6.793015 14 H 4.779163 4.463731 2.436418 3.040427 1.824523 15 H 2.756674 2.490736 1.755148 2.500285 4.143849 16 H 2.137629 1.755126 2.489388 3.270375 4.216584 11 12 13 14 15 11 H 0.000000 12 H 2.413231 0.000000 13 H 1.824577 3.040403 0.000000 14 H 6.791152 4.696068 6.402253 0.000000 15 H 4.223006 3.269877 3.520027 3.580872 0.000000 16 H 4.142125 2.499440 3.580452 3.511774 3.040442 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 -0.596769 0.749670 -0.497634 2 6 0 0.597954 0.751391 0.498315 3 6 0 1.507778 -0.438053 0.304205 4 6 0 2.722215 -0.369791 -0.199602 5 6 0 -2.724048 -0.368926 0.196617 6 6 0 -1.507306 -0.438350 -0.301262 7 1 0 -1.162891 1.665272 -0.366165 8 1 0 1.164530 1.666008 0.362470 9 1 0 1.107859 -1.392928 0.596013 10 1 0 3.330643 -1.244027 -0.333096 11 1 0 -3.332227 -1.243225 0.330822 12 1 0 -1.105483 -1.394375 -0.587028 13 1 0 -3.164794 0.566783 0.488679 14 1 0 3.161214 0.565254 -0.496441 15 1 0 0.199493 0.750709 1.507668 16 1 0 -0.197286 0.744890 -1.506768 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8849904 1.6610686 1.5563976 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 216.5273380670 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) = -231.691528411 A.U. after 10 cycles Convg = 0.4935D-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 0.000355605 -0.000312354 0.000099002 2 6 -0.000013984 0.000263780 -0.000474503 3 6 0.000172424 -0.000283678 0.000420687 4 6 -0.000105431 0.000019497 -0.000124934 5 6 0.000019602 -0.000073774 -0.000009799 6 6 -0.000253526 0.000190310 -0.000153883 7 1 -0.000046505 0.000056158 0.000016808 8 1 -0.000020598 -0.000050796 0.000070247 9 1 -0.000087198 0.000103924 -0.000008353 10 1 -0.000023892 0.000008023 -0.000013234 11 1 0.000018413 0.000007943 0.000016957 12 1 0.000047265 -0.000014479 0.000096065 13 1 0.000014686 0.000023796 0.000020765 14 1 0.000034099 0.000022449 0.000006844 15 1 -0.000062693 -0.000097320 0.000015691 16 1 -0.000048267 0.000136521 0.000021640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474503 RMS 0.000148347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262751 RMS 0.000075303 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 2 3 4 5 DE= -1.10D-05 DEPred=-1.23D-05 R= 8.91D-01 SS= 1.41D+00 RLast= 5.03D-02 DXNew= 1.6091D+00 1.5091D-01 Trust test= 8.91D-01 RLast= 5.03D-02 DXMaxT set to 9.57D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00186 0.00292 0.00659 0.01718 0.01799 Eigenvalues --- 0.03185 0.03215 0.03235 0.03289 0.04106 Eigenvalues --- 0.05185 0.05447 0.05636 0.09234 0.09753 Eigenvalues --- 0.12770 0.13167 0.15772 0.15999 0.16000 Eigenvalues --- 0.16000 0.16030 0.16169 0.21263 0.22008 Eigenvalues --- 0.22508 0.25785 0.29087 0.31400 0.33192 Eigenvalues --- 0.35158 0.35174 0.35371 0.36372 0.36545 Eigenvalues --- 0.36655 0.36678 0.36812 0.36819 0.36984 Eigenvalues --- 0.63017 0.63040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.73465271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01919 0.06700 -0.23298 0.14679 Iteration 1 RMS(Cart)= 0.00369599 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93929 0.00007 0.00025 -0.00038 -0.00012 2.93917 R2 2.85282 0.00008 0.00028 0.00007 0.00036 2.85317 R3 2.04938 0.00007 0.00020 0.00014 0.00034 2.04972 R4 2.05099 -0.00006 -0.00019 -0.00012 -0.00032 2.05067 R5 2.85357 -0.00008 0.00011 -0.00039 -0.00028 2.85329 R6 2.04927 0.00009 0.00023 0.00015 0.00039 2.04966 R7 2.05065 0.00004 -0.00015 0.00016 0.00002 2.05067 R8 2.48794 -0.00013 -0.00010 -0.00021 -0.00031 2.48763 R9 2.03255 0.00003 -0.00002 0.00022 0.00020 2.03275 R10 2.02853 -0.00001 0.00001 -0.00006 -0.00005 2.02847 R11 2.03103 0.00000 -0.00004 0.00008 0.00004 2.03107 R12 2.48782 -0.00007 -0.00005 -0.00015 -0.00020 2.48762 R13 2.02852 -0.00001 0.00001 -0.00008 -0.00006 2.02846 R14 2.03100 0.00002 -0.00002 0.00010 0.00009 2.03109 R15 2.03276 -0.00003 -0.00007 0.00011 0.00004 2.03280 A1 1.96153 0.00001 0.00022 -0.00060 -0.00039 1.96114 A2 1.89907 -0.00003 -0.00038 -0.00023 -0.00062 1.89845 A3 1.88877 0.00011 0.00042 0.00105 0.00147 1.89024 A4 1.91111 -0.00006 -0.00068 0.00011 -0.00057 1.91054 A5 1.91716 -0.00001 0.00088 -0.00037 0.00051 1.91767 A6 1.88449 -0.00003 -0.00049 0.00008 -0.00040 1.88409 A7 1.96018 0.00024 0.00082 0.00016 0.00098 1.96116 A8 1.89867 -0.00007 -0.00023 0.00001 -0.00023 1.89845 A9 1.88972 0.00002 0.00016 0.00045 0.00061 1.89032 A10 1.91075 -0.00011 -0.00060 0.00027 -0.00034 1.91042 A11 1.91804 -0.00010 0.00017 -0.00062 -0.00045 1.91759 A12 1.88483 0.00000 -0.00036 -0.00026 -0.00063 1.88420 A13 2.17017 0.00026 0.00072 0.00057 0.00129 2.17146 A14 2.02683 -0.00026 -0.00076 -0.00082 -0.00159 2.02524 A15 2.08613 0.00001 0.00004 0.00027 0.00032 2.08644 A16 2.12727 -0.00003 0.00004 -0.00031 -0.00027 2.12700 A17 2.12653 0.00001 -0.00006 0.00019 0.00013 2.12666 A18 2.02938 0.00001 0.00002 0.00012 0.00014 2.02952 A19 2.12700 0.00000 0.00013 -0.00019 -0.00007 2.12693 A20 2.12668 0.00000 -0.00013 0.00014 0.00001 2.12669 A21 2.02950 0.00000 0.00000 0.00005 0.00005 2.02955 A22 2.17140 0.00006 0.00048 -0.00030 0.00018 2.17158 A23 2.02589 -0.00012 -0.00048 -0.00018 -0.00065 2.02524 A24 2.08585 0.00006 -0.00002 0.00049 0.00048 2.08633 D1 1.10483 0.00009 0.00408 0.00144 0.00552 1.11035 D2 -3.06038 0.00007 0.00370 0.00188 0.00558 -3.05480 D3 -1.01618 0.00004 0.00322 0.00182 0.00504 -1.01114 D4 -3.05878 0.00001 0.00310 0.00102 0.00412 -3.05466 D5 -0.94080 -0.00001 0.00271 0.00146 0.00418 -0.93662 D6 1.10340 -0.00004 0.00224 0.00140 0.00364 1.10704 D7 -1.01529 0.00002 0.00254 0.00157 0.00411 -1.01117 D8 1.10269 -0.00001 0.00216 0.00202 0.00417 1.10687 D9 -3.13629 -0.00003 0.00168 0.00195 0.00364 -3.13266 D10 1.90810 -0.00005 -0.00129 0.00121 -0.00007 1.90803 D11 -1.22277 -0.00009 -0.00155 0.00006 -0.00148 -1.22425 D12 -0.20458 0.00002 -0.00047 0.00183 0.00136 -0.20322 D13 2.94773 -0.00002 -0.00073 0.00068 -0.00005 2.94768 D14 -2.27126 0.00009 0.00000 0.00189 0.00189 -2.26937 D15 0.88105 0.00005 -0.00025 0.00074 0.00048 0.88153 D16 1.90339 -0.00002 -0.00075 0.00264 0.00189 1.90528 D17 -1.22690 -0.00006 -0.00083 0.00078 -0.00005 -1.22695 D18 -0.20765 -0.00002 -0.00058 0.00234 0.00176 -0.20590 D19 2.94523 -0.00006 -0.00066 0.00048 -0.00018 2.94505 D20 -2.27506 0.00010 0.00012 0.00288 0.00300 -2.27206 D21 0.87783 0.00007 0.00004 0.00102 0.00106 0.87889 D22 -3.12615 -0.00003 0.00036 -0.00215 -0.00178 -3.12794 D23 0.01991 -0.00005 -0.00057 -0.00112 -0.00170 0.01822 D24 0.00379 0.00000 0.00044 -0.00024 0.00020 0.00399 D25 -3.13333 -0.00002 -0.00050 0.00079 0.00029 -3.13304 D26 -3.12694 -0.00004 0.00055 -0.00169 -0.00113 -3.12807 D27 0.00359 0.00000 0.00082 -0.00050 0.00031 0.00390 D28 0.01783 0.00001 0.00058 -0.00050 0.00008 0.01791 D29 -3.13483 0.00005 0.00085 0.00068 0.00153 -3.13330 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008946 0.001800 NO RMS Displacement 0.003695 0.001200 NO Predicted change in Energy=-1.574413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332969 0.749553 0.980690 2 6 0 -0.401895 -0.620577 0.938258 3 6 0 0.325812 -1.636872 0.091279 4 6 0 0.959319 -2.687098 0.569399 5 6 0 -0.274402 2.478827 -0.722328 6 6 0 0.404823 1.405236 -0.377440 7 1 0 -0.188324 1.404031 1.670911 8 1 0 -0.497992 -0.996642 1.951062 9 1 0 0.316308 -1.460846 -0.969864 10 1 0 1.474495 -3.378015 -0.070494 11 1 0 -0.201137 2.904291 -1.705095 12 1 0 1.056594 0.937182 -1.093869 13 1 0 -0.930199 2.980438 -0.034198 14 1 0 0.985975 -2.902698 1.622012 15 1 0 -1.400411 -0.459791 0.544940 16 1 0 1.334573 0.587281 1.365465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555339 0.000000 3 C 2.546788 1.509897 0.000000 4 C 3.517391 2.501894 1.316398 0.000000 5 C 2.501911 3.518537 4.238065 5.466023 0.000000 6 C 1.509835 2.546718 3.079020 4.236882 1.316393 7 H 1.084663 2.163661 3.465064 4.389505 2.624917 8 H 2.163634 1.084634 2.132449 2.624954 4.390432 9 H 2.948016 2.205175 1.075685 2.070383 3.991395 10 H 4.409635 3.484521 2.092180 1.073422 6.147042 11 H 3.484481 4.410478 4.911904 6.146838 1.073414 12 H 2.205138 2.946752 2.926495 3.988901 2.070329 13 H 2.757252 3.767238 4.786738 6.004629 1.074805 14 H 3.765189 2.757133 2.093149 1.074796 6.003773 15 H 2.158008 1.085166 2.138030 3.244968 3.392542 16 H 1.085170 2.157949 2.754633 3.390588 3.244323 6 7 8 9 10 6 C 0.000000 7 H 2.132503 0.000000 8 H 3.464970 2.436722 0.000000 9 H 2.928008 3.928851 3.067633 0.000000 10 H 4.910998 5.354010 3.694364 2.413669 0.000000 11 H 2.092133 3.694369 5.354707 4.456763 6.704255 12 H 1.075709 3.067862 3.927851 2.512756 4.454533 13 H 2.093169 2.437793 4.466008 4.706831 6.798072 14 H 4.784751 4.464223 2.437925 3.040593 1.824596 15 H 2.754629 2.492148 1.754921 2.498772 4.142447 16 H 2.138038 1.754877 2.491993 3.268860 4.219612 11 12 13 14 15 11 H 0.000000 12 H 2.413504 0.000000 13 H 1.824617 3.040582 0.000000 14 H 6.797058 4.703794 6.405157 0.000000 15 H 4.221133 3.267124 3.520181 3.580882 0.000000 16 H 4.141894 2.499606 3.579867 3.516716 3.041341 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 -0.596985 0.748055 -0.497933 2 6 0 0.597265 0.748364 0.498483 3 6 0 1.509979 -0.438247 0.301765 4 6 0 2.725503 -0.367067 -0.198574 5 6 0 -2.726189 -0.366915 0.196973 6 6 0 -1.509549 -0.438486 -0.300576 7 1 0 -1.161982 1.664487 -0.365925 8 1 0 1.162251 1.664683 0.365892 9 1 0 1.110556 -1.394247 0.590940 10 1 0 3.335465 -1.240208 -0.332017 11 1 0 -3.335941 -1.240128 0.330837 12 1 0 -1.109081 -1.394954 -0.586835 13 1 0 -3.165720 0.569713 0.488086 14 1 0 3.163950 0.569217 -0.492383 15 1 0 0.198988 0.743994 1.507910 16 1 0 -0.198624 0.743220 -1.507328 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9184698 1.6579651 1.5542405 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 216.4901045634 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) = -231.691530136 A.U. after 9 cycles Convg = 0.3865D-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 -0.000076814 -0.000038020 0.000007958 2 6 0.000062300 0.000021856 0.000012695 3 6 -0.000051042 -0.000007758 0.000028153 4 6 -0.000034865 -0.000055468 -0.000005783 5 6 0.000012555 0.000049070 0.000011377 6 6 0.000041867 0.000028052 0.000020286 7 1 0.000009153 -0.000000517 -0.000042031 8 1 0.000008021 -0.000006706 -0.000016555 9 1 0.000030818 0.000010594 0.000008497 10 1 0.000020622 0.000003181 -0.000001436 11 1 -0.000018769 0.000000975 -0.000017233 12 1 -0.000025413 -0.000004759 0.000014237 13 1 0.000002204 -0.000018297 -0.000016033 14 1 0.000017648 0.000016718 -0.000008766 15 1 -0.000025457 -0.000001432 0.000003294 16 1 0.000027172 0.000002511 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076814 RMS 0.000026362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066543 RMS 0.000018197 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 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.57D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.6091D+00 4.5316D-02 Trust test= 1.10D+00 RLast= 1.51D-02 DXMaxT set to 9.57D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00297 0.00625 0.01725 0.01870 Eigenvalues --- 0.03167 0.03222 0.03250 0.03343 0.04076 Eigenvalues --- 0.05262 0.05405 0.05595 0.09257 0.09561 Eigenvalues --- 0.12776 0.13290 0.15567 0.15999 0.16000 Eigenvalues --- 0.16026 0.16039 0.16066 0.20618 0.22080 Eigenvalues --- 0.22313 0.25415 0.28835 0.31328 0.33170 Eigenvalues --- 0.35120 0.35230 0.35373 0.36358 0.36631 Eigenvalues --- 0.36657 0.36723 0.36817 0.36838 0.37138 Eigenvalues --- 0.62998 0.63361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.91928198D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87060 0.14191 0.00119 -0.05188 0.03818 Iteration 1 RMS(Cart)= 0.00073248 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93917 0.00000 0.00005 -0.00008 -0.00003 2.93914 R2 2.85317 0.00001 0.00006 0.00001 0.00006 2.85324 R3 2.04972 -0.00003 0.00003 -0.00008 -0.00004 2.04967 R4 2.05067 0.00003 -0.00002 0.00006 0.00004 2.05071 R5 2.85329 0.00000 0.00008 -0.00010 -0.00001 2.85328 R6 2.04966 -0.00001 0.00003 -0.00003 0.00000 2.04966 R7 2.05067 0.00002 -0.00005 0.00011 0.00005 2.05072 R8 2.48763 0.00002 0.00000 0.00001 0.00001 2.48764 R9 2.03275 -0.00001 -0.00002 0.00002 0.00000 2.03275 R10 2.02847 0.00001 0.00001 0.00001 0.00002 2.02849 R11 2.03107 -0.00001 -0.00001 -0.00001 -0.00002 2.03105 R12 2.48762 0.00003 0.00000 0.00003 0.00003 2.48765 R13 2.02846 0.00001 0.00001 0.00002 0.00003 2.02849 R14 2.03109 -0.00002 -0.00001 -0.00003 -0.00004 2.03105 R15 2.03280 -0.00002 -0.00002 -0.00003 -0.00005 2.03275 A1 1.96114 0.00007 0.00013 0.00010 0.00023 1.96137 A2 1.89845 0.00000 0.00000 0.00002 0.00002 1.89848 A3 1.89024 -0.00002 -0.00012 0.00022 0.00010 1.89034 A4 1.91054 -0.00004 -0.00007 -0.00020 -0.00028 1.91026 A5 1.91767 -0.00002 0.00014 -0.00023 -0.00009 1.91758 A6 1.88409 0.00001 -0.00009 0.00010 0.00001 1.88409 A7 1.96116 0.00005 0.00012 0.00013 0.00026 1.96142 A8 1.89845 0.00000 -0.00001 0.00005 0.00004 1.89849 A9 1.89032 -0.00002 -0.00007 0.00008 0.00000 1.89032 A10 1.91042 -0.00003 -0.00008 -0.00007 -0.00015 1.91027 A11 1.91759 -0.00001 0.00007 -0.00011 -0.00004 1.91755 A12 1.88420 0.00000 -0.00004 -0.00008 -0.00012 1.88408 A13 2.17146 0.00003 0.00004 0.00017 0.00021 2.17167 A14 2.02524 -0.00001 0.00000 -0.00014 -0.00014 2.02511 A15 2.08644 -0.00002 -0.00004 -0.00004 -0.00008 2.08637 A16 2.12700 0.00001 0.00004 -0.00003 0.00001 2.12700 A17 2.12666 0.00000 -0.00003 0.00002 -0.00001 2.12665 A18 2.02952 0.00000 -0.00001 0.00002 0.00001 2.02953 A19 2.12693 0.00001 0.00003 0.00002 0.00006 2.12699 A20 2.12669 -0.00001 -0.00003 0.00000 -0.00004 2.12666 A21 2.02955 0.00000 0.00000 -0.00002 -0.00002 2.02953 A22 2.17158 0.00002 0.00012 -0.00002 0.00009 2.17168 A23 2.02524 -0.00002 -0.00004 -0.00009 -0.00013 2.02511 A24 2.08633 0.00000 -0.00008 0.00011 0.00003 2.08636 D1 1.11035 0.00001 0.00031 -0.00016 0.00015 1.11050 D2 -3.05480 0.00000 0.00028 -0.00012 0.00016 -3.05465 D3 -1.01114 0.00000 0.00019 -0.00015 0.00004 -1.01110 D4 -3.05466 0.00000 0.00030 -0.00033 -0.00003 -3.05469 D5 -0.93662 0.00000 0.00027 -0.00030 -0.00003 -0.93665 D6 1.10704 -0.00001 0.00018 -0.00033 -0.00014 1.10690 D7 -1.01117 0.00000 0.00012 -0.00008 0.00004 -1.01113 D8 1.10687 0.00000 0.00010 -0.00005 0.00005 1.10692 D9 -3.13266 0.00000 0.00000 -0.00007 -0.00007 -3.13272 D10 1.90803 0.00000 0.00072 0.00027 0.00099 1.90902 D11 -1.22425 0.00001 0.00080 0.00055 0.00135 -1.22289 D12 -0.20322 -0.00001 0.00068 0.00031 0.00100 -0.20223 D13 2.94768 0.00000 0.00077 0.00060 0.00136 2.94905 D14 -2.26937 0.00001 0.00075 0.00045 0.00121 -2.26817 D15 0.88153 0.00002 0.00084 0.00074 0.00158 0.88311 D16 1.90528 0.00001 -0.00060 0.00153 0.00094 1.90622 D17 -1.22695 0.00002 -0.00034 0.00170 0.00136 -1.22560 D18 -0.20590 -0.00001 -0.00061 0.00143 0.00082 -0.20508 D19 2.94505 0.00000 -0.00035 0.00160 0.00124 2.94630 D20 -2.27206 0.00001 -0.00056 0.00164 0.00108 -2.27098 D21 0.87889 0.00002 -0.00030 0.00181 0.00150 0.88039 D22 -3.12794 0.00002 0.00035 0.00024 0.00059 -3.12735 D23 0.01822 -0.00001 0.00014 -0.00048 -0.00035 0.01787 D24 0.00399 0.00001 0.00008 0.00007 0.00015 0.00414 D25 -3.13304 -0.00003 -0.00013 -0.00065 -0.00078 -3.13382 D26 -3.12807 0.00002 0.00025 0.00032 0.00058 -3.12749 D27 0.00390 0.00001 0.00017 0.00003 0.00020 0.00410 D28 0.01791 -0.00001 0.00006 -0.00018 -0.00012 0.01779 D29 -3.13330 -0.00002 -0.00003 -0.00047 -0.00050 -3.13380 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002469 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.368334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332786 0.749634 0.980449 2 6 0 -0.401625 -0.620727 0.938222 3 6 0 0.326162 -1.637184 0.091515 4 6 0 0.959033 -2.687818 0.569589 5 6 0 -0.274223 2.479557 -0.722193 6 6 0 0.404459 1.405498 -0.377640 7 1 0 -0.188731 1.404073 1.670501 8 1 0 -0.497656 -0.996688 1.951070 9 1 0 0.317615 -1.460651 -0.969554 10 1 0 1.474692 -3.378444 -0.070242 11 1 0 -0.201491 2.904802 -1.705111 12 1 0 1.055396 0.936875 -1.094420 13 1 0 -0.929509 2.981426 -0.033798 14 1 0 0.985361 -2.903590 1.622162 15 1 0 -1.400245 -0.460311 0.544941 16 1 0 1.334485 0.587850 1.365237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555325 0.000000 3 C 2.546988 1.509890 0.000000 4 C 3.518106 2.502028 1.316402 0.000000 5 C 2.502016 3.519228 4.239120 5.467301 0.000000 6 C 1.509867 2.546930 3.079634 4.237927 1.316408 7 H 1.084639 2.163649 3.465192 4.390096 2.624683 8 H 2.163650 1.084634 2.132336 2.624948 4.390961 9 H 2.947559 2.205081 1.075687 2.070342 3.992079 10 H 4.410095 3.484619 2.092194 1.073431 6.148164 11 H 3.484599 4.410965 4.912831 6.148046 1.073430 12 H 2.205064 2.946297 2.926432 3.989563 2.070340 13 H 2.757351 3.768156 4.787899 6.005914 1.074784 14 H 3.766125 2.757348 2.093134 1.074784 6.005066 15 H 2.158016 1.085193 2.138014 3.244778 3.393579 16 H 1.085190 2.158027 2.754970 3.391758 3.244050 6 7 8 9 10 6 C 0.000000 7 H 2.132313 0.000000 8 H 3.465141 2.436762 0.000000 9 H 2.927919 3.928476 3.067568 0.000000 10 H 4.911822 5.354404 3.694404 2.413611 0.000000 11 H 2.092192 3.694199 5.355091 4.457319 6.705338 12 H 1.075685 3.067721 3.927550 2.511582 4.454967 13 H 2.093144 2.437505 4.466721 4.707760 6.799225 14 H 4.785906 4.465064 2.437990 3.040550 1.824600 15 H 2.754878 2.492104 1.754869 2.499083 4.142368 16 H 2.138017 1.754877 2.492128 3.268276 4.220397 11 12 13 14 15 11 H 0.000000 12 H 2.413595 0.000000 13 H 1.824601 3.040552 0.000000 14 H 6.798292 4.704668 6.406431 0.000000 15 H 4.221816 3.266467 3.521660 3.580661 0.000000 16 H 4.141802 2.499924 3.579410 3.518246 3.041427 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 -0.597179 0.747884 -0.497708 2 6 0 0.597451 0.748221 0.498231 3 6 0 1.510385 -0.438190 0.301387 4 6 0 2.726172 -0.366912 -0.198308 5 6 0 -2.726840 -0.366746 0.196718 6 6 0 -1.509926 -0.438527 -0.300170 7 1 0 -1.162205 1.664230 -0.365433 8 1 0 1.162349 1.664574 0.365497 9 1 0 1.110655 -1.394361 0.589580 10 1 0 3.335940 -1.240117 -0.332283 11 1 0 -3.336490 -1.239951 0.331217 12 1 0 -1.109127 -1.395133 -0.585415 13 1 0 -3.166472 0.570001 0.487215 14 1 0 3.164711 0.569412 -0.491804 15 1 0 0.199561 0.743891 1.507840 16 1 0 -0.199308 0.743077 -1.507318 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9240335 1.6573169 1.5536254 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 216.4791048927 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) = -231.691530270 A.U. after 7 cycles Convg = 0.6814D-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 -0.000040187 0.000007527 -0.000004689 2 6 0.000015593 -0.000009839 0.000023816 3 6 -0.000004438 0.000036337 -0.000015895 4 6 0.000011848 -0.000003253 0.000009804 5 6 -0.000010861 -0.000001091 -0.000000255 6 6 0.000005259 -0.000018944 0.000001970 7 1 0.000002967 -0.000009727 -0.000008167 8 1 0.000009298 0.000009328 -0.000006442 9 1 0.000011428 -0.000009200 0.000001829 10 1 -0.000008492 -0.000005946 -0.000001169 11 1 0.000006949 0.000006418 0.000001518 12 1 -0.000002082 0.000007635 -0.000003249 13 1 0.000004337 0.000000439 -0.000001117 14 1 -0.000006269 -0.000003869 -0.000001990 15 1 -0.000010152 0.000000856 0.000001271 16 1 0.000014801 -0.000006671 0.000002765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040187 RMS 0.000011441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021884 RMS 0.000007130 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 2 3 4 5 6 7 DE= -1.34D-07 DEPred=-1.37D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 4.49D-03 DXMaxT set to 9.57D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00292 0.00408 0.01725 0.01995 Eigenvalues --- 0.03190 0.03220 0.03265 0.04053 0.04434 Eigenvalues --- 0.05270 0.05446 0.05596 0.09255 0.10008 Eigenvalues --- 0.12784 0.13292 0.15910 0.15999 0.16000 Eigenvalues --- 0.16004 0.16036 0.16449 0.21219 0.22060 Eigenvalues --- 0.22613 0.24568 0.30007 0.31304 0.33218 Eigenvalues --- 0.35132 0.35212 0.35382 0.36365 0.36599 Eigenvalues --- 0.36657 0.36726 0.36817 0.36901 0.37151 Eigenvalues --- 0.63042 0.63298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.11805032D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07275 -0.05208 -0.02510 0.00100 0.00342 Iteration 1 RMS(Cart)= 0.00083806 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93914 -0.00002 -0.00001 -0.00009 -0.00010 2.93904 R2 2.85324 0.00000 0.00001 0.00002 0.00004 2.85327 R3 2.04967 -0.00001 0.00000 -0.00003 -0.00003 2.04964 R4 2.05071 0.00002 0.00000 0.00004 0.00004 2.05075 R5 2.85328 0.00000 0.00000 -0.00002 -0.00002 2.85326 R6 2.04966 -0.00001 0.00000 -0.00001 -0.00001 2.04965 R7 2.05072 0.00001 0.00001 0.00003 0.00004 2.05075 R8 2.48764 0.00001 -0.00001 0.00001 0.00001 2.48765 R9 2.03275 0.00000 0.00000 -0.00001 0.00000 2.03275 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R12 2.48765 0.00000 0.00000 0.00001 0.00001 2.48766 R13 2.02849 0.00000 0.00000 0.00001 0.00001 2.02850 R14 2.03105 0.00000 0.00000 -0.00002 -0.00002 2.03103 R15 2.03275 0.00000 0.00000 -0.00002 -0.00002 2.03273 A1 1.96137 0.00002 0.00004 0.00010 0.00014 1.96151 A2 1.89848 0.00000 0.00000 -0.00002 -0.00002 1.89846 A3 1.89034 -0.00001 0.00002 -0.00003 0.00000 1.89034 A4 1.91026 0.00000 -0.00004 -0.00005 -0.00009 1.91017 A5 1.91758 0.00000 -0.00002 -0.00001 -0.00003 1.91756 A6 1.88409 0.00000 -0.00001 0.00001 0.00000 1.88409 A7 1.96142 0.00000 0.00005 0.00007 0.00012 1.96154 A8 1.89849 0.00000 0.00000 -0.00002 -0.00003 1.89846 A9 1.89032 0.00000 0.00001 -0.00003 -0.00002 1.89031 A10 1.91027 0.00000 -0.00002 -0.00002 -0.00005 1.91022 A11 1.91755 0.00000 -0.00001 0.00003 0.00001 1.91756 A12 1.88408 0.00000 -0.00003 -0.00002 -0.00004 1.88404 A13 2.17167 -0.00001 0.00003 0.00002 0.00005 2.17173 A14 2.02511 0.00002 -0.00002 0.00004 0.00002 2.02513 A15 2.08637 -0.00001 -0.00001 -0.00006 -0.00007 2.08630 A16 2.12700 0.00000 -0.00001 0.00000 0.00000 2.12700 A17 2.12665 0.00000 0.00000 -0.00001 0.00000 2.12664 A18 2.02953 0.00000 0.00000 0.00000 0.00001 2.02954 A19 2.12699 0.00000 0.00000 0.00002 0.00002 2.12701 A20 2.12666 0.00000 0.00000 -0.00002 -0.00002 2.12664 A21 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 A22 2.17168 -0.00001 0.00001 0.00001 0.00002 2.17170 A23 2.02511 0.00001 -0.00002 0.00001 0.00000 2.02511 A24 2.08636 -0.00001 0.00001 -0.00003 -0.00002 2.08634 D1 1.11050 0.00000 0.00020 -0.00002 0.00018 1.11068 D2 -3.05465 0.00000 0.00020 -0.00002 0.00018 -3.05446 D3 -1.01110 0.00000 0.00017 -0.00007 0.00010 -1.01099 D4 -3.05469 0.00000 0.00017 -0.00003 0.00015 -3.05454 D5 -0.93665 0.00000 0.00017 -0.00003 0.00015 -0.93650 D6 1.10690 0.00000 0.00015 -0.00008 0.00007 1.10697 D7 -1.01113 0.00000 0.00018 -0.00004 0.00013 -1.01099 D8 1.10692 0.00000 0.00018 -0.00005 0.00013 1.10705 D9 -3.13272 0.00000 0.00015 -0.00010 0.00005 -3.13267 D10 1.90902 0.00001 0.00060 0.00022 0.00083 1.90984 D11 -1.22289 0.00000 0.00055 0.00005 0.00060 -1.22230 D12 -0.20223 0.00000 0.00061 0.00022 0.00082 -0.20140 D13 2.94905 0.00000 0.00055 0.00005 0.00060 2.94964 D14 -2.26817 0.00000 0.00065 0.00024 0.00089 -2.26727 D15 0.88311 0.00000 0.00059 0.00007 0.00066 0.88377 D16 1.90622 0.00001 -0.00002 0.00157 0.00155 1.90777 D17 -1.22560 0.00000 -0.00003 0.00134 0.00131 -1.22428 D18 -0.20508 0.00001 -0.00003 0.00157 0.00154 -0.20353 D19 2.94630 0.00001 -0.00004 0.00134 0.00130 2.94760 D20 -2.27098 0.00001 0.00002 0.00159 0.00162 -2.26937 D21 0.88039 0.00000 0.00001 0.00136 0.00138 0.88177 D22 -3.12735 -0.00001 0.00002 -0.00033 -0.00031 -3.12766 D23 0.01787 0.00000 -0.00005 -0.00006 -0.00011 0.01776 D24 0.00414 -0.00001 0.00002 -0.00009 -0.00007 0.00407 D25 -3.13382 0.00001 -0.00004 0.00017 0.00014 -3.13368 D26 -3.12749 -0.00001 -0.00005 -0.00019 -0.00024 -3.12773 D27 0.00410 -0.00001 0.00001 -0.00001 -0.00001 0.00410 D28 0.01779 0.00000 -0.00008 0.00000 -0.00008 0.01770 D29 -3.13380 0.00001 -0.00002 0.00017 0.00015 -3.13365 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003263 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-4.319659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332700 0.749803 0.980163 2 6 0 -0.401142 -0.620815 0.938205 3 6 0 0.326911 -1.637257 0.091726 4 6 0 0.958729 -2.688510 0.569846 5 6 0 -0.274464 2.480051 -0.722146 6 6 0 0.403978 1.405723 -0.377940 7 1 0 -0.188991 1.404087 1.670204 8 1 0 -0.496998 -0.996595 1.951132 9 1 0 0.319341 -1.460332 -0.969284 10 1 0 1.474383 -3.379232 -0.069890 11 1 0 -0.201868 2.905453 -1.705013 12 1 0 1.054569 0.937031 -1.094972 13 1 0 -0.929298 2.982077 -0.033453 14 1 0 0.983996 -2.904808 1.622331 15 1 0 -1.399871 -0.460837 0.544970 16 1 0 1.334531 0.588461 1.364852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555274 0.000000 3 C 2.547039 1.509881 0.000000 4 C 3.518844 2.502059 1.316406 0.000000 5 C 2.502052 3.519685 4.239843 5.468458 0.000000 6 C 1.509886 2.547020 3.079976 4.238961 1.316412 7 H 1.084622 2.163575 3.465187 4.390603 2.624565 8 H 2.163581 1.084629 2.132291 2.624818 4.391242 9 H 2.947069 2.205085 1.075686 2.070304 3.992531 10 H 4.410780 3.484640 2.092197 1.073433 6.149398 11 H 3.484647 4.411448 4.913664 6.149341 1.073436 12 H 2.205071 2.946148 2.926551 3.990658 2.070323 13 H 2.757373 3.768806 4.788735 6.007010 1.074773 14 H 3.767326 2.757401 2.093131 1.074778 6.006413 15 H 2.157972 1.085212 2.138030 3.244401 3.394252 16 H 1.085211 2.157994 2.754990 3.392904 3.243846 6 7 8 9 10 6 C 0.000000 7 H 2.132254 0.000000 8 H 3.465179 2.436609 0.000000 9 H 2.927648 3.928128 3.067619 0.000000 10 H 4.912887 5.354893 3.694297 2.413547 0.000000 11 H 2.092215 3.694098 5.355416 4.457919 6.706766 12 H 1.075675 3.067699 3.927470 2.510719 4.456138 13 H 2.093129 2.437325 4.467135 4.708491 6.800387 14 H 4.787294 4.465956 2.437771 3.040517 1.824601 15 H 2.754938 2.492051 1.754852 2.499529 4.142031 16 H 2.138030 1.754880 2.492113 3.267469 4.221449 11 12 13 14 15 11 H 0.000000 12 H 2.413601 0.000000 13 H 1.824593 3.040521 0.000000 14 H 6.799752 4.706213 6.407631 0.000000 15 H 4.222505 3.266148 3.522736 3.580017 0.000000 16 H 4.141624 2.500123 3.579047 3.520241 3.041412 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 -0.597392 0.747731 -0.497524 2 6 0 0.597603 0.747997 0.497897 3 6 0 1.510612 -0.438281 0.300662 4 6 0 2.726852 -0.366667 -0.197892 5 6 0 -2.727349 -0.366530 0.196719 6 6 0 -1.510275 -0.438561 -0.299752 7 1 0 -1.162296 1.664095 -0.364991 8 1 0 1.162383 1.664397 0.365028 9 1 0 1.110656 -1.394689 0.587754 10 1 0 3.336730 -1.239789 -0.331925 11 1 0 -3.337172 -1.239624 0.331205 12 1 0 -1.109517 -1.395275 -0.584654 13 1 0 -3.166997 0.570346 0.486738 14 1 0 3.165726 0.569875 -0.490172 15 1 0 0.200099 0.743599 1.507677 16 1 0 -0.199920 0.742935 -1.507314 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9305649 1.6567609 1.5530782 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 216.4715919266 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) = -231.691530328 A.U. after 7 cycles Convg = 0.7328D-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 -0.000014904 0.000021972 -0.000011653 2 6 -0.000002341 -0.000016946 0.000020687 3 6 -0.000006803 0.000026509 -0.000025626 4 6 -0.000002073 -0.000001872 0.000010159 5 6 -0.000000181 -0.000002596 0.000002710 6 6 0.000009340 -0.000019825 0.000008270 7 1 0.000001043 -0.000004212 0.000004921 8 1 0.000006457 0.000006622 -0.000002400 9 1 0.000009083 -0.000004418 0.000000594 10 1 -0.000002900 0.000000286 0.000000683 11 1 0.000004331 -0.000001198 0.000003983 12 1 -0.000000004 0.000002565 -0.000010884 13 1 -0.000004859 0.000001822 0.000001419 14 1 -0.000000437 -0.000002396 0.000002008 15 1 -0.000000931 -0.000004926 -0.000002660 16 1 0.000005178 -0.000001387 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026509 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023671 RMS 0.000005839 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 2 3 4 5 6 7 8 DE= -5.84D-08 DEPred=-4.32D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.06D-03 DXMaxT set to 9.57D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00201 0.00333 0.01726 0.02003 Eigenvalues --- 0.03206 0.03219 0.03267 0.04080 0.04469 Eigenvalues --- 0.05317 0.05485 0.05625 0.09272 0.10034 Eigenvalues --- 0.12793 0.13341 0.15672 0.15998 0.16000 Eigenvalues --- 0.16016 0.16042 0.16374 0.21042 0.22166 Eigenvalues --- 0.22827 0.26536 0.29832 0.31335 0.34170 Eigenvalues --- 0.35114 0.35317 0.35373 0.36372 0.36580 Eigenvalues --- 0.36659 0.36755 0.36786 0.36821 0.38880 Eigenvalues --- 0.62971 0.63658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.11194935D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.66456 -0.64373 -0.04355 0.02219 0.00053 Iteration 1 RMS(Cart)= 0.00098290 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93904 0.00000 -0.00006 0.00002 -0.00004 2.93901 R2 2.85327 -0.00001 0.00002 -0.00004 -0.00002 2.85325 R3 2.04964 0.00000 -0.00003 0.00002 -0.00001 2.04963 R4 2.05075 0.00000 0.00004 -0.00001 0.00002 2.05078 R5 2.85326 -0.00001 -0.00001 -0.00004 -0.00004 2.85322 R6 2.04965 -0.00001 -0.00002 0.00000 -0.00001 2.04964 R7 2.05075 0.00000 0.00002 0.00000 0.00002 2.05078 R8 2.48765 0.00001 0.00001 0.00000 0.00001 2.48766 R9 2.03275 0.00000 -0.00001 0.00000 0.00000 2.03275 R10 2.02849 0.00000 0.00000 -0.00001 0.00000 2.02849 R11 2.03104 0.00000 -0.00001 0.00001 0.00000 2.03104 R12 2.48766 0.00000 0.00001 -0.00001 0.00000 2.48765 R13 2.02850 0.00000 0.00001 -0.00002 -0.00001 2.02849 R14 2.03103 0.00000 -0.00002 0.00002 0.00001 2.03103 R15 2.03273 0.00001 -0.00002 0.00002 0.00001 2.03274 A1 1.96151 0.00000 0.00011 -0.00004 0.00007 1.96158 A2 1.89846 0.00000 0.00000 -0.00002 -0.00002 1.89844 A3 1.89034 0.00000 -0.00003 0.00005 0.00001 1.89035 A4 1.91017 0.00001 -0.00005 0.00006 0.00001 1.91018 A5 1.91756 0.00000 -0.00003 -0.00003 -0.00006 1.91750 A6 1.88409 0.00000 0.00001 -0.00003 -0.00002 1.88407 A7 1.96154 -0.00001 0.00006 0.00000 0.00006 1.96159 A8 1.89846 0.00000 -0.00001 -0.00001 -0.00003 1.89843 A9 1.89031 0.00001 -0.00002 0.00006 0.00004 1.89034 A10 1.91022 0.00001 -0.00003 0.00001 -0.00002 1.91020 A11 1.91756 0.00000 0.00002 -0.00007 -0.00005 1.91751 A12 1.88404 0.00000 -0.00002 0.00002 0.00001 1.88404 A13 2.17173 -0.00002 0.00001 -0.00006 -0.00005 2.17167 A14 2.02513 0.00002 0.00005 0.00004 0.00009 2.02521 A15 2.08630 0.00000 -0.00006 0.00003 -0.00003 2.08627 A16 2.12700 0.00000 0.00000 -0.00002 -0.00002 2.12698 A17 2.12664 0.00000 -0.00001 0.00002 0.00002 2.12666 A18 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A19 2.12701 0.00000 0.00002 -0.00004 -0.00002 2.12700 A20 2.12664 0.00000 -0.00001 0.00003 0.00001 2.12665 A21 2.02953 0.00000 -0.00001 0.00001 0.00000 2.02953 A22 2.17170 -0.00001 0.00001 -0.00006 -0.00005 2.17165 A23 2.02511 0.00002 0.00001 0.00007 0.00008 2.02520 A24 2.08634 0.00000 -0.00002 -0.00001 -0.00003 2.08630 D1 1.11068 0.00000 0.00001 0.00026 0.00027 1.11095 D2 -3.05446 0.00000 0.00000 0.00026 0.00026 -3.05420 D3 -1.01099 0.00000 -0.00004 0.00031 0.00027 -1.01072 D4 -3.05454 0.00000 0.00001 0.00030 0.00032 -3.05423 D5 -0.93650 0.00000 0.00001 0.00030 0.00031 -0.93620 D6 1.10697 0.00000 -0.00004 0.00035 0.00032 1.10729 D7 -1.01099 0.00000 0.00000 0.00029 0.00029 -1.01070 D8 1.10705 0.00000 0.00000 0.00028 0.00028 1.10733 D9 -3.13267 0.00000 -0.00004 0.00034 0.00030 -3.13237 D10 1.90984 0.00000 0.00058 -0.00038 0.00020 1.91004 D11 -1.22230 0.00000 0.00047 -0.00033 0.00013 -1.22216 D12 -0.20140 0.00000 0.00055 -0.00038 0.00017 -0.20124 D13 2.94964 0.00000 0.00043 -0.00033 0.00010 2.94975 D14 -2.26727 0.00000 0.00058 -0.00037 0.00022 -2.26705 D15 0.88377 0.00000 0.00047 -0.00032 0.00015 0.88393 D16 1.90777 0.00000 0.00100 0.00084 0.00184 1.90961 D17 -1.22428 0.00000 0.00090 0.00083 0.00173 -1.22255 D18 -0.20353 0.00001 0.00100 0.00085 0.00185 -0.20168 D19 2.94760 0.00001 0.00089 0.00085 0.00174 2.94934 D20 -2.26937 0.00000 0.00103 0.00086 0.00189 -2.26748 D21 0.88177 0.00000 0.00092 0.00086 0.00178 0.88354 D22 -3.12766 0.00000 -0.00015 0.00003 -0.00012 -3.12778 D23 0.01776 0.00000 -0.00004 -0.00012 -0.00016 0.01760 D24 0.00407 0.00000 -0.00004 0.00004 -0.00001 0.00407 D25 -3.13368 0.00000 0.00007 -0.00011 -0.00005 -3.13373 D26 -3.12773 0.00000 -0.00013 0.00003 -0.00010 -3.12783 D27 0.00410 0.00000 -0.00001 -0.00002 -0.00003 0.00407 D28 0.01770 0.00000 -0.00006 -0.00006 -0.00012 0.01758 D29 -3.13365 0.00000 0.00006 -0.00011 -0.00006 -3.13371 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004160 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-2.537099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332885 0.750038 0.979912 2 6 0 -0.400565 -0.620774 0.938163 3 6 0 0.327707 -1.637187 0.091879 4 6 0 0.958084 -2.689262 0.570105 5 6 0 -0.274956 2.480292 -0.722085 6 6 0 0.403713 1.406015 -0.378175 7 1 0 -0.188818 1.404161 1.670090 8 1 0 -0.496301 -0.996400 1.951152 9 1 0 0.321543 -1.459645 -0.969034 10 1 0 1.473893 -3.380026 -0.069458 11 1 0 -0.202637 2.905814 -1.704916 12 1 0 1.054173 0.937511 -1.095455 13 1 0 -0.929721 2.982139 -0.033190 14 1 0 0.981986 -2.906204 1.622489 15 1 0 -1.399352 -0.461172 0.544892 16 1 0 1.334874 0.589003 1.364358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555255 0.000000 3 C 2.547051 1.509858 0.000000 4 C 3.519602 2.502007 1.316411 0.000000 5 C 2.502008 3.519774 4.240208 5.469408 0.000000 6 C 1.509875 2.547054 3.080228 4.240030 1.316410 7 H 1.084618 2.163542 3.465161 4.391066 2.624495 8 H 2.163539 1.084623 2.132250 2.624559 4.391193 9 H 2.946391 2.205118 1.075684 2.070288 3.992480 10 H 4.411406 3.484590 2.092191 1.073431 6.150424 11 H 3.484604 4.411561 4.914122 6.150437 1.073432 12 H 2.205120 2.946204 2.926873 3.992094 2.070304 13 H 2.757322 3.768887 4.789043 6.007708 1.074776 14 H 3.768600 2.757343 2.093145 1.074778 6.007601 15 H 2.157990 1.085224 2.137981 3.243844 3.394364 16 H 1.085224 2.157997 2.754906 3.394087 3.243727 6 7 8 9 10 6 C 0.000000 7 H 2.132249 0.000000 8 H 3.465168 2.436439 0.000000 9 H 2.927093 3.927700 3.067728 0.000000 10 H 4.913937 5.355285 3.694077 2.413506 0.000000 11 H 2.092200 3.694025 5.355404 4.457973 6.708000 12 H 1.075679 3.067740 3.927569 2.509799 4.457574 13 H 2.093138 2.437234 4.467016 4.708599 6.801163 14 H 4.788767 4.466799 2.437356 3.040512 1.824600 15 H 2.754902 2.492174 1.754862 2.500080 4.141578 16 H 2.137987 1.754876 2.492194 3.266269 4.222363 11 12 13 14 15 11 H 0.000000 12 H 2.413552 0.000000 13 H 1.824595 3.040517 0.000000 14 H 6.801068 4.708140 6.408469 0.000000 15 H 4.222601 3.266013 3.522942 3.579130 0.000000 16 H 4.141497 2.500186 3.578914 3.522447 3.041444 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 -0.597613 0.747602 -0.497496 2 6 0 0.597659 0.747657 0.497564 3 6 0 1.510704 -0.438475 0.299806 4 6 0 2.727541 -0.366304 -0.197222 5 6 0 -2.727642 -0.366271 0.196987 6 6 0 -1.510637 -0.438549 -0.299611 7 1 0 -1.162325 1.664050 -0.364757 8 1 0 1.162337 1.664122 0.364752 9 1 0 1.110381 -1.395234 0.585202 10 1 0 3.337512 -1.239301 -0.331630 11 1 0 -3.337632 -1.239244 0.331482 12 1 0 -1.110143 -1.395360 -0.584570 13 1 0 -3.167056 0.570680 0.487127 14 1 0 3.166814 0.570568 -0.487840 15 1 0 0.200481 0.742961 1.507484 16 1 0 -0.200445 0.742800 -1.507419 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368994 1.6563133 1.5526582 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 216.4670908961 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) = -231.691530356 A.U. after 7 cycles Convg = 0.9940D-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 0.000005670 0.000013951 -0.000007505 2 6 -0.000011409 -0.000010718 0.000008417 3 6 0.000005063 0.000006888 -0.000010973 4 6 0.000004053 0.000002564 0.000003278 5 6 -0.000003964 -0.000000304 -0.000002769 6 6 0.000001045 -0.000011316 0.000006048 7 1 0.000000646 -0.000000015 0.000003122 8 1 0.000000827 0.000000802 -0.000001248 9 1 -0.000000007 -0.000001823 0.000000935 10 1 -0.000001667 -0.000002074 0.000000448 11 1 0.000001574 0.000000288 0.000001042 12 1 0.000001029 0.000002213 -0.000003868 13 1 -0.000000195 0.000001662 0.000001076 14 1 -0.000001854 -0.000001714 0.000000073 15 1 0.000002039 0.000002303 0.000000672 16 1 -0.000002850 -0.000002708 0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013951 RMS 0.000004791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009111 RMS 0.000002594 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -2.75D-08 DEPred=-2.54D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.54D-03 DXMaxT set to 9.57D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00195 0.00339 0.01727 0.02003 Eigenvalues --- 0.03199 0.03213 0.03271 0.04062 0.04508 Eigenvalues --- 0.05325 0.05431 0.05598 0.09294 0.10041 Eigenvalues --- 0.12795 0.13545 0.15372 0.15997 0.16001 Eigenvalues --- 0.16042 0.16056 0.16240 0.20647 0.22214 Eigenvalues --- 0.22693 0.25882 0.29692 0.31397 0.33494 Eigenvalues --- 0.35115 0.35304 0.35397 0.36356 0.36622 Eigenvalues --- 0.36658 0.36762 0.36819 0.36866 0.38267 Eigenvalues --- 0.62981 0.63898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.05495005D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11751 -0.12806 -0.07604 0.07753 0.00906 Iteration 1 RMS(Cart)= 0.00016947 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93901 0.00000 0.00000 0.00003 0.00003 2.93903 R2 2.85325 0.00000 -0.00001 -0.00001 -0.00002 2.85323 R3 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R4 2.05078 0.00000 0.00000 -0.00001 0.00000 2.05077 R5 2.85322 0.00000 0.00000 0.00001 0.00001 2.85323 R6 2.04964 0.00000 0.00000 0.00000 -0.00001 2.04963 R7 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R8 2.48766 0.00000 0.00000 0.00000 0.00001 2.48766 R9 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48765 0.00000 0.00000 0.00001 0.00001 2.48766 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 A1 1.96158 -0.00001 -0.00001 -0.00001 -0.00002 1.96155 A2 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A3 1.89035 0.00000 -0.00002 -0.00001 -0.00003 1.89032 A4 1.91018 0.00000 0.00003 -0.00001 0.00002 1.91020 A5 1.91750 0.00000 0.00000 0.00003 0.00003 1.91753 A6 1.88407 0.00000 0.00000 -0.00001 -0.00001 1.88407 A7 1.96159 -0.00001 -0.00003 -0.00002 -0.00004 1.96155 A8 1.89843 0.00000 0.00000 0.00002 0.00002 1.89845 A9 1.89034 0.00000 0.00000 -0.00002 -0.00002 1.89032 A10 1.91020 0.00000 0.00001 -0.00001 0.00000 1.91021 A11 1.91751 0.00000 0.00000 0.00002 0.00002 1.91753 A12 1.88404 0.00000 0.00002 0.00000 0.00002 1.88406 A13 2.17167 -0.00001 -0.00004 0.00001 -0.00003 2.17164 A14 2.02521 0.00000 0.00004 -0.00001 0.00002 2.02524 A15 2.08627 0.00000 0.00000 0.00001 0.00001 2.08627 A16 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A18 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A19 2.12700 0.00000 -0.00001 0.00000 0.00000 2.12699 A20 2.12665 0.00000 0.00000 0.00000 0.00000 2.12666 A21 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A22 2.17165 0.00000 -0.00002 0.00000 -0.00001 2.17164 A23 2.02520 0.00001 0.00003 0.00001 0.00003 2.02523 A24 2.08630 0.00000 -0.00001 -0.00001 -0.00002 2.08628 D1 1.11095 0.00000 -0.00003 0.00004 0.00000 1.11096 D2 -3.05420 0.00000 -0.00004 0.00003 -0.00001 -3.05421 D3 -1.01072 0.00000 -0.00002 0.00003 0.00001 -1.01071 D4 -3.05423 0.00000 0.00000 0.00002 0.00002 -3.05421 D5 -0.93620 0.00000 0.00000 0.00001 0.00001 -0.93619 D6 1.10729 0.00000 0.00002 0.00002 0.00003 1.10732 D7 -1.01070 0.00000 -0.00001 0.00001 0.00000 -1.01070 D8 1.10733 0.00000 -0.00001 0.00000 -0.00001 1.10732 D9 -3.13237 0.00000 0.00001 0.00001 0.00001 -3.13236 D10 1.91004 0.00000 -0.00007 -0.00015 -0.00022 1.90982 D11 -1.22216 0.00000 -0.00009 -0.00012 -0.00021 -1.22237 D12 -0.20124 0.00000 -0.00009 -0.00014 -0.00023 -0.20147 D13 2.94975 0.00000 -0.00011 -0.00011 -0.00022 2.94952 D14 -2.26705 0.00000 -0.00011 -0.00014 -0.00025 -2.26730 D15 0.88393 0.00000 -0.00013 -0.00011 -0.00024 0.88369 D16 1.90961 0.00000 0.00010 0.00012 0.00022 1.90982 D17 -1.22255 0.00000 0.00007 0.00010 0.00017 -1.22238 D18 -0.20168 0.00000 0.00011 0.00011 0.00022 -0.20146 D19 2.94934 0.00000 0.00008 0.00009 0.00018 2.94952 D20 -2.26748 0.00000 0.00008 0.00010 0.00018 -2.26730 D21 0.88354 0.00000 0.00005 0.00008 0.00014 0.88368 D22 -3.12778 0.00000 -0.00005 -0.00002 -0.00007 -3.12785 D23 0.01760 0.00000 0.00003 -0.00002 0.00001 0.01761 D24 0.00407 0.00000 -0.00001 -0.00001 -0.00002 0.00405 D25 -3.13373 0.00000 0.00006 0.00000 0.00006 -3.13367 D26 -3.12783 0.00000 -0.00005 0.00004 -0.00001 -3.12784 D27 0.00407 0.00000 -0.00002 0.00000 -0.00002 0.00404 D28 0.01758 0.00000 0.00000 0.00004 0.00003 0.01762 D29 -3.13371 0.00000 0.00002 0.00000 0.00002 -3.13368 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.741158D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3901 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7725 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.3091 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4454 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.8646 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.9495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3909 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.772 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.3086 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.4464 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.8653 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.9478 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.4276 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.036 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.5342 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8671 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8486 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2839 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.868 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8482 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2834 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.4264 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.0352 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.5363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 63.6529 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.9928 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -57.91 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -174.9943 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -53.64 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 63.4428 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -57.9089 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 63.4454 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -179.4718 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 109.4373 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -70.0248 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -11.53 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 169.008 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -129.8927 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 50.6453 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 109.4123 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -70.0471 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -11.5555 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 168.985 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -129.9172 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 50.6234 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.2087 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 1.0085 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.2331 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.5496 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.2114 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.233 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.0074 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.5482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332885 0.750038 0.979912 2 6 0 -0.400565 -0.620774 0.938163 3 6 0 0.327707 -1.637187 0.091879 4 6 0 0.958084 -2.689262 0.570105 5 6 0 -0.274956 2.480292 -0.722085 6 6 0 0.403713 1.406015 -0.378175 7 1 0 -0.188818 1.404161 1.670090 8 1 0 -0.496301 -0.996400 1.951152 9 1 0 0.321543 -1.459645 -0.969034 10 1 0 1.473893 -3.380026 -0.069458 11 1 0 -0.202637 2.905814 -1.704916 12 1 0 1.054173 0.937511 -1.095455 13 1 0 -0.929721 2.982139 -0.033190 14 1 0 0.981986 -2.906204 1.622489 15 1 0 -1.399352 -0.461172 0.544892 16 1 0 1.334874 0.589003 1.364358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555255 0.000000 3 C 2.547051 1.509858 0.000000 4 C 3.519602 2.502007 1.316411 0.000000 5 C 2.502008 3.519774 4.240208 5.469408 0.000000 6 C 1.509875 2.547054 3.080228 4.240030 1.316410 7 H 1.084618 2.163542 3.465161 4.391066 2.624495 8 H 2.163539 1.084623 2.132250 2.624559 4.391193 9 H 2.946391 2.205118 1.075684 2.070288 3.992480 10 H 4.411406 3.484590 2.092191 1.073431 6.150424 11 H 3.484604 4.411561 4.914122 6.150437 1.073432 12 H 2.205120 2.946204 2.926873 3.992094 2.070304 13 H 2.757322 3.768887 4.789043 6.007708 1.074776 14 H 3.768600 2.757343 2.093145 1.074778 6.007601 15 H 2.157990 1.085224 2.137981 3.243844 3.394364 16 H 1.085224 2.157997 2.754906 3.394087 3.243727 6 7 8 9 10 6 C 0.000000 7 H 2.132249 0.000000 8 H 3.465168 2.436439 0.000000 9 H 2.927093 3.927700 3.067728 0.000000 10 H 4.913937 5.355285 3.694077 2.413506 0.000000 11 H 2.092200 3.694025 5.355404 4.457973 6.708000 12 H 1.075679 3.067740 3.927569 2.509799 4.457574 13 H 2.093138 2.437234 4.467016 4.708599 6.801163 14 H 4.788767 4.466799 2.437356 3.040512 1.824600 15 H 2.754902 2.492174 1.754862 2.500080 4.141578 16 H 2.137987 1.754876 2.492194 3.266269 4.222363 11 12 13 14 15 11 H 0.000000 12 H 2.413552 0.000000 13 H 1.824595 3.040517 0.000000 14 H 6.801068 4.708140 6.408469 0.000000 15 H 4.222601 3.266013 3.522942 3.579130 0.000000 16 H 4.141497 2.500186 3.578914 3.522447 3.041444 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 -0.597613 0.747602 -0.497496 2 6 0 0.597659 0.747657 0.497564 3 6 0 1.510704 -0.438475 0.299806 4 6 0 2.727541 -0.366304 -0.197222 5 6 0 -2.727642 -0.366271 0.196987 6 6 0 -1.510637 -0.438549 -0.299611 7 1 0 -1.162325 1.664050 -0.364757 8 1 0 1.162337 1.664122 0.364752 9 1 0 1.110381 -1.395234 0.585202 10 1 0 3.337512 -1.239301 -0.331630 11 1 0 -3.337632 -1.239244 0.331482 12 1 0 -1.110143 -1.395360 -0.584570 13 1 0 -3.167056 0.570680 0.487127 14 1 0 3.166814 0.570568 -0.487840 15 1 0 0.200481 0.742961 1.507484 16 1 0 -0.200445 0.742800 -1.507419 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368994 1.6563133 1.5526582 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34622 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39774 0.45088 0.49784 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20943 1.28287 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39428 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64854 1.67814 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99122 2.09023 2.35750 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452917 0.249684 -0.089709 0.000615 -0.081025 0.269572 2 C 0.249684 5.452931 0.269567 -0.081028 0.000616 -0.089707 3 C -0.089709 0.269567 5.292913 0.541311 0.000114 0.000236 4 C 0.000615 -0.081028 0.541311 5.196562 0.000000 0.000114 5 C -0.081025 0.000616 0.000114 0.000000 5.196551 0.541320 6 C 0.269572 -0.089707 0.000236 0.000114 0.541320 5.292902 7 H 0.391614 -0.039392 0.003776 -0.000035 0.001130 -0.050740 8 H -0.039393 0.391616 -0.050737 0.001128 -0.000035 0.003776 9 H -0.000599 -0.038323 0.398318 -0.041783 0.000110 0.001726 10 H -0.000067 0.002588 -0.051309 0.396485 0.000000 0.000002 11 H 0.002588 -0.000067 0.000002 0.000000 0.396484 -0.051308 12 H -0.038323 -0.000601 0.001727 0.000110 -0.041778 0.398313 13 H -0.001878 0.000052 0.000000 0.000000 0.399741 -0.054866 14 H 0.000052 -0.001877 -0.054865 0.399740 0.000000 0.000000 15 H -0.048026 0.382233 -0.046030 0.001477 0.001358 -0.000136 16 H 0.382231 -0.048028 -0.000136 0.001359 0.001475 -0.046032 7 8 9 10 11 12 1 C 0.391614 -0.039393 -0.000599 -0.000067 0.002588 -0.038323 2 C -0.039392 0.391616 -0.038323 0.002588 -0.000067 -0.000601 3 C 0.003776 -0.050737 0.398318 -0.051309 0.000002 0.001727 4 C -0.000035 0.001128 -0.041783 0.396485 0.000000 0.000110 5 C 0.001130 -0.000035 0.000110 0.000000 0.396484 -0.041778 6 C -0.050740 0.003776 0.001726 0.000002 -0.051308 0.398313 7 H 0.496410 -0.002239 -0.000032 0.000001 0.000060 0.002159 8 H -0.002239 0.496408 0.002159 0.000060 0.000001 -0.000032 9 H -0.000032 0.002159 0.454066 -0.001997 -0.000002 0.000275 10 H 0.000001 0.000060 -0.001997 0.466160 0.000000 -0.000002 11 H 0.000060 0.000001 -0.000002 0.000000 0.466162 -0.001997 12 H 0.002159 -0.000032 0.000275 -0.000002 -0.001997 0.454060 13 H 0.002310 -0.000002 0.000000 0.000000 -0.021692 0.002280 14 H -0.000002 0.002309 0.002280 -0.021692 0.000000 0.000000 15 H -0.000592 -0.022054 -0.000703 -0.000060 -0.000012 0.000242 16 H -0.022052 -0.000592 0.000241 -0.000012 -0.000060 -0.000701 13 14 15 16 1 C -0.001878 0.000052 -0.048026 0.382231 2 C 0.000052 -0.001877 0.382233 -0.048028 3 C 0.000000 -0.054865 -0.046030 -0.000136 4 C 0.000000 0.399740 0.001477 0.001359 5 C 0.399741 0.000000 0.001358 0.001475 6 C -0.054866 0.000000 -0.000136 -0.046032 7 H 0.002310 -0.000002 -0.000592 -0.022052 8 H -0.000002 0.002309 -0.022054 -0.000592 9 H 0.000000 0.002280 -0.000703 0.000241 10 H 0.000000 -0.021692 -0.000060 -0.000012 11 H -0.021692 0.000000 -0.000012 -0.000060 12 H 0.002280 0.000000 0.000242 -0.000701 13 H 0.469887 0.000000 0.000085 0.000056 14 H 0.000000 0.469886 0.000056 0.000085 15 H 0.000085 0.000056 0.503032 0.003401 16 H 0.000056 0.000085 0.003401 0.503033 Mulliken atomic charges: 1 1 C -0.450254 2 C -0.450263 3 C -0.215178 4 C -0.416056 5 C -0.416060 6 C -0.215173 7 H 0.217624 8 H 0.217627 9 H 0.224262 10 H 0.209844 11 H 0.209842 12 H 0.224267 13 H 0.204028 14 H 0.204029 15 H 0.225729 16 H 0.225731 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006899 2 C -0.006906 3 C 0.009084 4 C -0.002184 5 C -0.002190 6 C 0.009094 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8389 YY= -36.5658 ZZ= -41.5245 XY= -0.0006 XZ= -2.1788 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4106 ZZ= -2.5481 XY= -0.0006 XZ= -2.1788 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= -1.6801 ZZZ= 0.0003 XYY= 0.0000 XXY= -0.4891 XXZ= -0.0032 XZZ= 0.0023 YZZ= 1.2948 YYZ= 0.0007 XYZ= -0.7485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4134 YYYY= -147.3010 ZZZZ= -92.3570 XXXY= -0.0064 XXXZ= -35.2132 YYYX= -0.0011 YYYZ= -0.0019 ZZZX= -2.2374 ZZZY= -0.0013 XXYY= -156.3766 XXZZ= -180.4224 YYZZ= -42.7007 XXYZ= -0.0038 YYXZ= -1.9383 ZZXY= -0.0003 N-N= 2.164670908961D+02 E-N=-9.711212347993D+02 KE= 2.312815634144D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.3328853814,0.7 500378714,0.9799124435|C,-0.4005650818,-0.6207739623,0.9381629892|C,0. 3277065408,-1.6371867902,0.0918794433|C,0.9580840637,-2.689262316,0.57 0104946|C,-0.2749556404,2.4802915293,-0.722084864|C,0.4037134874,1.406 0150619,-0.378174887|H,-0.1888179633,1.4041607147,1.6700896306|H,-0.49 63012116,-0.9964000245,1.9511523277|H,0.3215425593,-1.4596451977,-0.96 90341857|H,1.473892531,-3.3800263488,-0.069457959|H,-0.2026374093,2.90 58141213,-1.704916433|H,1.0541733413,0.9375114493,-1.0954549894|H,-0.9 297205445,2.9821385285,-0.0331895477|H,0.9819857744,-2.9062044713,1.62 24893779|H,-1.3993521548,-0.4611723305,0.5448915858|H,1.3348737166,0.5 890026949,1.3643576916||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691 5304|RMSD=9.940e-009|RMSF=4.791e-006|Dipole=-0.0169703,0.0076495,0.046 8321|Quadrupole=-0.9479734,-0.6427943,1.5907677,-1.8864104,-0.6845279, -0.2852722|PG=C01 [X(C6H10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:08:36 2012.