Entering Link 1 = C:\G03W\l1.exe PID= 4084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\gaucheopt1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Gauche optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 9 B10 4 A9 1 D8 0 H 11 B11 9 A10 4 D9 0 H 11 B12 9 A11 4 D10 0 C 7 B13 1 A12 4 D11 0 H 14 B14 7 A13 1 D12 0 H 14 B15 7 A14 1 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47123 A2 109.47122 A3 109.4712 A4 109.47123 A5 109.47125 A6 119.88653 A7 109.4712 A8 119.88653 A9 120.22695 A10 120.22695 A11 119.88653 A12 120.22695 A13 120.22695 A14 119.88653 D1 -119.99998 D2 179.9889 D3 59.98891 D4 179.98892 D5 -0.01289 D6 59.98893 D7 -23.22457 D8 156.77543 D9 0. D10 180. D11 179.98711 D12 173.07763 D13 -6.92237 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(4,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0111 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.9889 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0111 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0111 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 179.9889 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 59.9889 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -120.0129 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 59.9871 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 119.9871 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -60.0129 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0129 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 179.9871 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -23.2246 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 156.7754 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 96.7754 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -83.2246 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -143.2246 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 36.7754 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 173.0776 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -6.9224 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -6.9224 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 173.0776 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -1.734712 -1.257503 -0.156507 6 1 0 -0.221447 -2.131056 -0.156826 7 6 0 -0.725963 1.257405 -0.513333 8 1 0 -1.595649 1.157120 -1.128549 9 6 0 -0.726206 -1.257265 -2.053333 10 1 0 -0.616901 -0.335983 -2.586430 11 6 0 -0.864385 -2.419979 -2.735660 12 1 0 -0.974062 -3.344389 -2.208084 13 1 0 -0.863804 -2.413568 -3.805641 14 6 0 -0.267099 2.490499 -0.188545 15 1 0 -0.702146 3.361369 -0.632638 16 1 0 0.532992 2.593575 0.514399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468777 3.024610 1.070000 0.000000 6 H 2.148263 2.468915 2.468777 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.733067 8 H 2.271265 2.952734 2.952611 2.639086 2.606647 9 C 2.514809 3.444314 2.733067 1.540000 2.148263 10 H 2.680126 3.723296 2.779866 2.271265 2.828998 11 C 3.753304 4.592005 3.876177 2.511867 2.959874 12 H 4.124242 4.783260 4.306327 2.699859 3.023682 13 H 4.588504 5.508479 4.607321 3.492135 3.925704 14 C 2.511867 2.803188 2.803352 3.789832 4.025225 15 H 3.491711 3.832856 3.781841 4.620376 4.756771 16 H 2.697279 2.705439 2.777010 4.179862 4.519225 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 3.693884 1.070000 0.000000 9 C 2.148263 2.948756 2.727711 0.000000 10 H 3.046580 2.616966 2.304934 1.070000 0.000000 11 C 2.673431 4.298959 3.989134 1.355200 2.103938 12 H 2.499254 4.910218 4.670691 2.107479 3.053066 13 H 3.715681 4.932984 4.522414 2.103938 2.421527 14 C 4.621890 1.355200 2.103938 4.211170 3.723066 15 H 5.533914 2.107479 2.429607 4.832260 4.182701 16 H 4.831341 2.103938 3.048572 4.796644 4.418111 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.563932 6.214842 6.122852 0.000000 15 H 6.154105 6.893705 6.591205 1.070000 0.000000 16 H 6.136063 6.703920 6.759088 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.696962 0.866126 -0.282440 2 1 0 -1.188480 1.778565 -0.016422 3 1 0 -0.646376 0.785845 -1.348224 4 6 0 0.728276 0.861836 0.300894 5 1 0 0.677696 0.942312 1.366664 6 1 0 1.277667 1.690902 -0.093718 7 6 0 -1.487588 -0.327269 0.285292 8 1 0 -1.018983 -0.997466 0.975325 9 6 0 1.435598 -0.451514 -0.081738 10 1 0 0.856446 -1.317474 -0.325861 11 6 0 2.789043 -0.514251 -0.110324 12 1 0 3.373529 0.348398 0.132806 13 1 0 3.274838 -1.429576 -0.376939 14 6 0 -2.774810 -0.531537 -0.086059 15 1 0 -3.289315 -1.418561 0.219509 16 1 0 -3.278360 0.196707 -0.686890 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7945206 1.6420167 1.4786866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0768895636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.676769276 A.U. after 12 cycles Convg = 0.3094D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** 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 -- -11.17752 -11.17634 -11.16571 -11.16543 -11.16002 Alpha occ. eigenvalues -- -11.15920 -1.09592 -1.03845 -0.97294 -0.85510 Alpha occ. eigenvalues -- -0.77891 -0.74795 -0.64302 -0.62993 -0.61160 Alpha occ. eigenvalues -- -0.59645 -0.54692 -0.53705 -0.50255 -0.47137 Alpha occ. eigenvalues -- -0.46914 -0.35332 -0.35010 Alpha virt. eigenvalues -- 0.17097 0.17758 0.29125 0.29724 0.30724 Alpha virt. eigenvalues -- 0.31595 0.32229 0.35633 0.37018 0.37375 Alpha virt. eigenvalues -- 0.39309 0.39980 0.45817 0.48483 0.52020 Alpha virt. eigenvalues -- 0.54916 0.56995 0.85421 0.92502 0.93304 Alpha virt. eigenvalues -- 0.98061 0.99892 1.01335 1.02417 1.03635 Alpha virt. eigenvalues -- 1.06514 1.09737 1.10081 1.10692 1.14828 Alpha virt. eigenvalues -- 1.18438 1.19662 1.31592 1.32801 1.36068 Alpha virt. eigenvalues -- 1.36778 1.37450 1.40526 1.43010 1.44122 Alpha virt. eigenvalues -- 1.44554 1.52929 1.54476 1.65129 1.65290 Alpha virt. eigenvalues -- 1.74165 1.76191 2.00764 2.04713 2.22428 Alpha virt. eigenvalues -- 2.58268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449009 0.388893 0.387584 0.252594 -0.045624 -0.039155 2 H 0.388893 0.483722 -0.021830 -0.038694 -0.001492 -0.001618 3 H 0.387584 -0.021830 0.485180 -0.043566 0.003290 -0.001280 4 C 0.252594 -0.038694 -0.043566 5.439979 0.384443 0.395116 5 H -0.045624 -0.001492 0.003290 0.384443 0.497256 -0.021582 6 H -0.039155 -0.001618 -0.001280 0.395116 -0.021582 0.479657 7 C 0.265002 -0.045377 -0.046264 -0.084351 -0.001470 0.003814 8 H -0.032632 0.001515 0.001537 -0.004340 0.001107 0.000071 9 C -0.088035 0.003935 -0.000671 0.268403 -0.048368 -0.044961 10 H -0.004581 0.000071 0.000584 -0.031399 0.001272 0.001491 11 C 0.002825 -0.000050 0.000129 -0.083070 -0.001539 -0.000801 12 H 0.000010 0.000000 0.000006 -0.001204 0.000350 0.001329 13 H -0.000074 0.000000 -0.000003 0.002576 -0.000057 0.000048 14 C -0.084930 -0.001122 -0.002475 0.003117 0.000026 -0.000057 15 H 0.002488 -0.000016 -0.000017 -0.000071 0.000000 0.000000 16 H -0.001064 0.000923 0.000592 0.000010 0.000002 0.000000 7 8 9 10 11 12 1 C 0.265002 -0.032632 -0.088035 -0.004581 0.002825 0.000010 2 H -0.045377 0.001515 0.003935 0.000071 -0.000050 0.000000 3 H -0.046264 0.001537 -0.000671 0.000584 0.000129 0.000006 4 C -0.084351 -0.004340 0.268403 -0.031399 -0.083070 -0.001204 5 H -0.001470 0.001107 -0.048368 0.001272 -0.001539 0.000350 6 H 0.003814 0.000071 -0.044961 0.001491 -0.000801 0.001329 7 C 5.310471 0.399809 -0.005769 0.001740 0.000092 -0.000003 8 H 0.399809 0.442234 0.000086 0.000257 0.000035 -0.000001 9 C -0.005769 0.000086 5.309892 0.397821 0.542440 -0.054239 10 H 0.001740 0.000257 0.397821 0.435486 -0.037857 0.001911 11 C 0.000092 0.000035 0.542440 -0.037857 5.208632 0.400267 12 H -0.000003 -0.000001 -0.054239 0.001911 0.400267 0.463823 13 H 0.000001 0.000002 -0.051457 -0.001233 0.394574 -0.019063 14 C 0.542080 -0.038706 0.000000 0.000184 0.000001 0.000000 15 H -0.050395 -0.001323 0.000002 0.000006 0.000000 0.000000 16 H -0.055297 0.001986 -0.000004 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000074 -0.084930 0.002488 -0.001064 2 H 0.000000 -0.001122 -0.000016 0.000923 3 H -0.000003 -0.002475 -0.000017 0.000592 4 C 0.002576 0.003117 -0.000071 0.000010 5 H -0.000057 0.000026 0.000000 0.000002 6 H 0.000048 -0.000057 0.000000 0.000000 7 C 0.000001 0.542080 -0.050395 -0.055297 8 H 0.000002 -0.038706 -0.001323 0.001986 9 C -0.051457 0.000000 0.000002 -0.000004 10 H -0.001233 0.000184 0.000006 0.000000 11 C 0.394574 0.000001 0.000000 0.000000 12 H -0.019063 0.000000 0.000000 0.000000 13 H 0.464717 0.000000 0.000000 0.000000 14 C 0.000000 5.213288 0.394263 0.400251 15 H 0.000000 0.394263 0.463385 -0.019129 16 H 0.000000 0.400251 -0.019129 0.463976 Mulliken atomic charges: 1 1 C -0.452308 2 H 0.231139 3 H 0.237203 4 C -0.459543 5 H 0.232386 6 H 0.227928 7 C -0.234083 8 H 0.228365 9 C -0.229078 10 H 0.234248 11 C -0.425679 12 H 0.206815 13 H 0.209968 14 C -0.425920 15 H 0.210808 16 H 0.207753 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016034 2 H 0.000000 3 H 0.000000 4 C 0.000770 5 H 0.000000 6 H 0.000000 7 C -0.005719 8 H 0.000000 9 C 0.005170 10 H 0.000000 11 C -0.008896 12 H 0.000000 13 H 0.000000 14 C -0.007359 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 835.7124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0280 Y= 0.3019 Z= 0.0072 Tot= 0.3033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8305 YY= -37.1516 ZZ= -41.0600 XY= 0.5251 XZ= 0.8318 YZ= -0.5098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1835 YY= 1.8624 ZZ= -2.0460 XY= 0.5251 XZ= 0.8318 YZ= -0.5098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8664 YYY= -0.3578 ZZZ= 0.5500 XYY= 0.6032 XXY= -0.7062 XXZ= -3.7255 XZZ= -1.7413 YZZ= 1.3866 YYZ= 0.1742 XYZ= 4.2066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5938 YYYY= -167.3920 ZZZZ= -72.1438 XXXY= 7.5006 XXXZ= 12.5656 YYYX= -0.5667 YYYZ= -0.5402 ZZZX= 3.8915 ZZZY= -1.2054 XXYY= -166.7156 XXZZ= -180.8889 YYZZ= -41.9609 XXYZ= -1.2427 YYXZ= -5.7346 ZZXY= 0.7407 N-N= 2.150768895636D+02 E-N=-9.682337830390D+02 KE= 2.311363547200D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028562379 0.003600728 -0.010248466 2 1 0.002470363 0.001015633 0.010620824 3 1 0.009148638 0.000427306 -0.002158304 4 6 0.012244629 0.016899298 -0.020893161 5 1 -0.009856189 -0.000513194 0.004861345 6 1 0.001385695 -0.009696136 0.002380455 7 6 0.033407794 0.043724665 0.026009314 8 1 0.000554910 -0.002835117 -0.004002556 9 6 -0.006886023 -0.059803640 -0.009697753 10 1 0.000452312 0.002637430 0.001531843 11 6 0.006370465 0.050099045 0.020275891 12 1 -0.000111066 -0.004228444 -0.002770233 13 1 -0.000866036 -0.005224211 -0.002187408 14 6 -0.023820309 -0.045730015 -0.016715960 15 1 -0.001233852 0.004804883 0.005690806 16 1 0.005301048 0.004821771 -0.002696637 ------------------------------------------------------------------- Cartesian Forces: Max 0.059803640 RMS 0.018123921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043135642 RMS 0.009249494 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.79057059D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.08210163 RMS(Int)= 0.00254331 Iteration 2 RMS(Cart)= 0.00330818 RMS(Int)= 0.00019147 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00019138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01062 0.00000 0.02216 0.02216 2.04417 R2 2.02201 0.00934 0.00000 0.01950 0.01950 2.04150 R3 2.91018 0.00890 0.00000 0.02392 0.02392 2.93409 R4 2.91018 -0.00555 0.00000 -0.01491 -0.01491 2.89526 R5 2.02201 0.01091 0.00000 0.02277 0.02277 2.04478 R6 2.02201 0.00936 0.00000 0.01954 0.01954 2.04154 R7 2.91018 -0.00715 0.00000 -0.01922 -0.01922 2.89096 R8 2.02201 0.00212 0.00000 0.00441 0.00441 2.02642 R9 2.56096 -0.04283 0.00000 -0.06258 -0.06258 2.49838 R10 2.02201 0.00155 0.00000 0.00324 0.00324 2.02525 R11 2.56096 -0.04314 0.00000 -0.06303 -0.06303 2.49793 R12 2.02201 0.00230 0.00000 0.00480 0.00480 2.02680 R13 2.02201 0.00216 0.00000 0.00450 0.00450 2.02650 R14 2.02201 0.00205 0.00000 0.00428 0.00428 2.02629 R15 2.02201 0.00266 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00099 0.00000 -0.01801 -0.01832 1.89231 A2 1.91063 -0.00247 0.00000 -0.00295 -0.00278 1.90785 A3 1.91063 -0.00649 0.00000 -0.02584 -0.02614 1.88449 A4 1.91063 -0.00456 0.00000 -0.01074 -0.01112 1.89952 A5 1.91063 -0.00355 0.00000 -0.00400 -0.00441 1.90623 A6 1.91063 0.01608 0.00000 0.06153 0.06132 1.97195 A7 1.91063 -0.00474 0.00000 -0.01054 -0.01114 1.89950 A8 1.91063 -0.00135 0.00000 0.00053 0.00088 1.91152 A9 1.91063 0.01469 0.00000 0.05662 0.05637 1.96701 A10 1.91063 0.00069 0.00000 -0.01863 -0.01883 1.89180 A11 1.91063 -0.00206 0.00000 0.00572 0.00526 1.91590 A12 1.91063 -0.00723 0.00000 -0.03370 -0.03389 1.87674 A13 2.09241 -0.00940 0.00000 -0.03526 -0.03531 2.05710 A14 2.09836 0.01345 0.00000 0.04602 0.04597 2.14432 A15 2.09241 -0.00405 0.00000 -0.01075 -0.01080 2.08161 A16 2.09241 -0.00936 0.00000 -0.03513 -0.03513 2.05728 A17 2.09836 0.01334 0.00000 0.04565 0.04564 2.14400 A18 2.09241 -0.00398 0.00000 -0.01052 -0.01052 2.08189 A19 2.09836 0.00247 0.00000 0.01132 0.01132 2.10968 A20 2.09241 0.00412 0.00000 0.01887 0.01887 2.11129 A21 2.09241 -0.00660 0.00000 -0.03020 -0.03020 2.06222 A22 2.09836 0.00341 0.00000 0.01561 0.01561 2.11397 A23 2.09241 0.00321 0.00000 0.01467 0.01467 2.10708 A24 2.09241 -0.00662 0.00000 -0.03028 -0.03028 2.06213 D1 1.04700 0.00019 0.00000 0.03801 0.03809 1.08509 D2 -1.04739 0.00308 0.00000 0.06695 0.06715 -0.98024 D3 3.14140 0.00377 0.00000 0.07324 0.07324 -3.06855 D4 3.14140 -0.00290 0.00000 0.00758 0.00755 -3.13424 D5 1.04700 -0.00001 0.00000 0.03652 0.03661 1.08361 D6 -1.04739 0.00068 0.00000 0.04280 0.04269 -1.00470 D7 -1.04739 -0.00019 0.00000 0.03378 0.03369 -1.01370 D8 3.14140 0.00270 0.00000 0.06272 0.06275 -3.07903 D9 1.04700 0.00339 0.00000 0.06900 0.06884 1.11584 D10 -2.09462 -0.00183 0.00000 0.00658 0.00680 -2.08782 D11 1.04697 -0.00252 0.00000 -0.01223 -0.01191 1.03507 D12 2.09417 0.00310 0.00000 0.04691 0.04686 2.14103 D13 -1.04742 0.00241 0.00000 0.02810 0.02815 -1.01927 D14 -0.00022 0.00102 0.00000 0.02483 0.02450 0.02428 D15 3.14137 0.00032 0.00000 0.00602 0.00580 -3.13602 D16 -0.40535 0.00015 0.00000 -0.01193 -0.01240 -0.41774 D17 2.73625 -0.00006 0.00000 -0.01768 -0.01812 2.71813 D18 1.68905 0.00209 0.00000 0.01334 0.01346 1.70251 D19 -1.45254 0.00187 0.00000 0.00758 0.00774 -1.44480 D20 -2.49974 -0.00276 0.00000 -0.02661 -0.02631 -2.52605 D21 0.64185 -0.00297 0.00000 -0.03237 -0.03204 0.60981 D22 3.02077 0.00498 0.00000 0.09384 0.09391 3.11469 D23 -0.12082 0.00498 0.00000 0.09379 0.09386 -0.02696 D24 -0.12082 0.00429 0.00000 0.07503 0.07495 -0.04586 D25 3.02077 0.00429 0.00000 0.07498 0.07491 3.09568 D26 0.00000 -0.00023 0.00000 -0.00330 -0.00328 -0.00328 D27 3.14159 -0.00011 0.00000 -0.00101 -0.00099 3.14061 D28 3.14159 -0.00045 0.00000 -0.00906 -0.00908 3.13251 D29 0.00000 -0.00032 0.00000 -0.00677 -0.00679 -0.00679 Item Value Threshold Converged? Maximum Force 0.043136 0.000450 NO RMS Force 0.009249 0.000300 NO Maximum Displacement 0.302260 0.001800 NO RMS Displacement 0.080702 0.001200 NO Predicted change in Energy=-9.450159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025095 0.029673 -0.035406 2 1 0 -0.005156 0.006976 1.045898 3 1 0 0.993342 0.026642 -0.395771 4 6 0 -0.747056 -1.239882 -0.562418 5 1 0 -1.769262 -1.233053 -0.207622 6 1 0 -0.257338 -2.121083 -0.174098 7 6 0 -0.709425 1.330261 -0.468442 8 1 0 -1.604495 1.254676 -1.054139 9 6 0 -0.729746 -1.338073 -2.088997 10 1 0 -0.614391 -0.431089 -2.648144 11 6 0 -0.843897 -2.485721 -2.734873 12 1 0 -0.952138 -3.409489 -2.200761 13 1 0 -0.828810 -2.519624 -3.806610 14 6 0 -0.255050 2.525845 -0.133727 15 1 0 -0.742387 3.418794 -0.472689 16 1 0 0.614367 2.627967 0.486652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081726 0.000000 3 H 1.080318 1.753795 0.000000 4 C 1.552656 2.166045 2.158898 0.000000 5 H 2.160151 2.494203 3.042073 1.082049 0.000000 6 H 2.167700 2.465891 2.495208 1.080338 1.753748 7 C 1.532108 2.130798 2.145721 2.572136 2.786010 8 H 2.243425 2.919726 2.947928 2.683247 2.632971 9 C 2.566027 3.487370 2.774616 1.529832 2.152021 10 H 2.717714 3.769485 2.804908 2.240983 2.816562 11 C 3.779519 4.605567 3.893432 2.506203 2.968581 12 H 4.168454 4.807265 4.341645 2.726430 3.062216 13 H 4.622430 5.532536 4.630069 3.488440 3.936043 14 C 2.508669 2.792609 2.805916 3.821851 4.053098 15 H 3.491685 3.806589 3.811216 4.659543 4.771206 16 H 2.726277 2.750665 2.772938 4.232526 4.590335 6 7 8 9 10 6 H 0.000000 7 C 3.493250 0.000000 8 H 3.739660 1.072336 0.000000 9 C 2.122053 3.121957 2.925486 0.000000 10 H 3.017362 2.804012 2.522491 1.071716 0.000000 11 C 2.652278 4.440327 4.170605 1.321848 2.069229 12 H 2.500020 5.052233 4.847138 2.086315 3.030692 13 H 3.698725 5.096983 4.735307 2.087121 2.397916 14 C 4.647104 1.322086 2.069790 4.356406 3.898060 15 H 5.569081 2.088798 2.400983 5.023982 4.423865 16 H 4.873390 2.085347 3.030398 4.916308 4.549133 11 12 13 14 15 11 C 0.000000 12 H 1.072538 0.000000 13 H 1.072380 1.840060 0.000000 14 C 5.677014 6.323507 6.267059 0.000000 15 H 6.323850 7.046678 6.810823 1.072264 0.000000 16 H 6.217279 6.791686 6.856571 1.072933 1.840251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.702566 0.816653 -0.276737 2 1 0 -1.182466 1.755993 -0.037011 3 1 0 -0.643325 0.728144 -1.351792 4 6 0 0.736303 0.811561 0.306674 5 1 0 0.676683 0.892707 1.384027 6 1 0 1.281523 1.664877 -0.069780 7 6 0 -1.575889 -0.314783 0.275090 8 1 0 -1.143589 -0.971428 1.004363 9 6 0 1.523712 -0.443304 -0.075017 10 1 0 0.969460 -1.325253 -0.327100 11 6 0 2.844628 -0.477454 -0.111013 12 1 0 3.424430 0.392548 0.128283 13 1 0 3.366243 -1.374364 -0.382067 14 6 0 -2.832329 -0.496419 -0.094068 15 1 0 -3.410879 -1.312585 0.291813 16 1 0 -3.301227 0.171837 -0.790311 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5329726 1.5565999 1.4254103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1413113922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685269114 A.U. after 11 cycles Convg = 0.8145D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010125675 0.000444755 -0.005563883 2 1 0.001662670 -0.002312156 0.002096060 3 1 0.003158870 0.000047872 0.000227791 4 6 0.004704063 0.007946487 -0.008127527 5 1 -0.002586676 -0.000240450 0.000835525 6 1 -0.000547264 -0.001502536 0.004145304 7 6 0.007891008 0.003999254 0.006079895 8 1 -0.001040641 -0.002304552 -0.002598087 9 6 -0.000984040 -0.010248686 0.003459121 10 1 -0.000503196 0.003603714 0.000579097 11 6 0.001761132 0.011141430 0.003734072 12 1 -0.000093327 -0.002955270 -0.002088869 13 1 -0.000567872 -0.002842052 -0.000343433 14 6 -0.005259405 -0.010143431 -0.004205703 15 1 0.000568504 0.001824654 0.002636723 16 1 0.001961850 0.003540966 -0.000866085 ------------------------------------------------------------------- Cartesian Forces: Max 0.011141430 RMS 0.004409828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005875064 RMS 0.002334280 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.99D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00250 0.01230 0.01237 Eigenvalues --- 0.02680 0.02681 0.02681 0.02750 0.03957 Eigenvalues --- 0.04032 0.05307 0.05322 0.09225 0.09344 Eigenvalues --- 0.12773 0.12972 0.14802 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20855 0.22000 Eigenvalues --- 0.22015 0.24407 0.28031 0.28519 0.29961 Eigenvalues --- 0.36543 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37578 Eigenvalues --- 0.53918 0.563621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.45470990D-03. Quartic linear search produced a step of 0.21153. Iteration 1 RMS(Cart)= 0.07866578 RMS(Int)= 0.00292334 Iteration 2 RMS(Cart)= 0.00361722 RMS(Int)= 0.00005952 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00005926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04417 0.00217 0.00469 0.00355 0.00823 2.05240 R2 2.04150 0.00290 0.00412 0.00629 0.01042 2.05192 R3 2.93409 -0.00530 0.00506 -0.02594 -0.02088 2.91321 R4 2.89526 -0.00475 -0.00315 -0.01752 -0.02068 2.87459 R5 2.04478 0.00272 0.00482 0.00519 0.01001 2.05478 R6 2.04154 0.00247 0.00413 0.00489 0.00903 2.05057 R7 2.89096 -0.00525 -0.00406 -0.01892 -0.02298 2.86798 R8 2.02642 0.00245 0.00093 0.00718 0.00811 2.03453 R9 2.49838 -0.00588 -0.01324 -0.00353 -0.01677 2.48161 R10 2.02525 0.00269 0.00069 0.00814 0.00883 2.03408 R11 2.49793 -0.00537 -0.01333 -0.00234 -0.01568 2.48225 R12 2.02680 0.00151 0.00101 0.00412 0.00513 2.03193 R13 2.02650 0.00043 0.00095 0.00067 0.00162 2.02812 R14 2.02629 0.00043 0.00090 0.00071 0.00161 2.02790 R15 2.02755 0.00143 0.00117 0.00372 0.00489 2.03244 A1 1.89231 -0.00105 -0.00387 -0.01092 -0.01496 1.87736 A2 1.90785 -0.00066 -0.00059 -0.00952 -0.01007 1.89778 A3 1.88449 0.00218 -0.00553 0.02608 0.02048 1.90497 A4 1.89952 0.00093 -0.00235 0.00527 0.00283 1.90235 A5 1.90623 0.00076 -0.00093 0.00808 0.00705 1.91328 A6 1.97195 -0.00216 0.01297 -0.01891 -0.00596 1.96599 A7 1.89950 0.00111 -0.00236 0.00284 0.00032 1.89981 A8 1.91152 -0.00098 0.00019 -0.00886 -0.00865 1.90286 A9 1.96701 -0.00195 0.01192 -0.01680 -0.00494 1.96207 A10 1.89180 -0.00104 -0.00398 -0.01141 -0.01550 1.87630 A11 1.91590 0.00010 0.00111 -0.00373 -0.00271 1.91318 A12 1.87674 0.00276 -0.00717 0.03808 0.03089 1.90763 A13 2.05710 -0.00446 -0.00747 -0.02271 -0.03022 2.02688 A14 2.14432 0.00450 0.00972 0.01698 0.02667 2.17099 A15 2.08161 -0.00003 -0.00229 0.00603 0.00370 2.08531 A16 2.05728 -0.00471 -0.00743 -0.02447 -0.03194 2.02534 A17 2.14400 0.00468 0.00965 0.01795 0.02757 2.17157 A18 2.08189 0.00004 -0.00223 0.00660 0.00433 2.08623 A19 2.10968 0.00249 0.00239 0.01657 0.01896 2.12864 A20 2.11129 0.00167 0.00399 0.00919 0.01318 2.12447 A21 2.06222 -0.00416 -0.00639 -0.02575 -0.03214 2.03008 A22 2.11397 0.00131 0.00330 0.00712 0.01042 2.12439 A23 2.10708 0.00280 0.00310 0.01825 0.02136 2.12844 A24 2.06213 -0.00411 -0.00641 -0.02538 -0.03178 2.03035 D1 1.08509 0.00071 0.00806 0.04575 0.05383 1.13892 D2 -0.98024 0.00189 0.01420 0.06300 0.07721 -0.90303 D3 -3.06855 0.00034 0.01549 0.03186 0.04736 -3.02120 D4 -3.13424 -0.00039 0.00160 0.03016 0.03178 -3.10246 D5 1.08361 0.00079 0.00774 0.04741 0.05516 1.13877 D6 -1.00470 -0.00076 0.00903 0.01627 0.02531 -0.97939 D7 -1.01370 -0.00019 0.00713 0.03167 0.03879 -0.97491 D8 -3.07903 0.00099 0.01327 0.04892 0.06217 -3.01687 D9 1.11584 -0.00057 0.01456 0.01778 0.03231 1.14816 D10 -2.08782 0.00053 0.00144 0.04390 0.04548 -2.04235 D11 1.03507 0.00070 -0.00252 0.06298 0.06050 1.09557 D12 2.14103 0.00014 0.00991 0.03778 0.04771 2.18874 D13 -1.01927 0.00030 0.00596 0.05685 0.06274 -0.95653 D14 0.02428 -0.00015 0.00518 0.03794 0.04310 0.06738 D15 -3.13602 0.00001 0.00123 0.05702 0.05813 -3.07789 D16 -0.41774 -0.00085 -0.00262 -0.12248 -0.12512 -0.54287 D17 2.71813 -0.00066 -0.00383 -0.10511 -0.10908 2.60904 D18 1.70251 -0.00068 0.00285 -0.13289 -0.12995 1.57257 D19 -1.44480 -0.00049 0.00164 -0.11552 -0.11391 -1.55871 D20 -2.52605 -0.00030 -0.00557 -0.12678 -0.13224 -2.65830 D21 0.60981 -0.00010 -0.00678 -0.10941 -0.11620 0.49361 D22 3.11469 0.00150 0.01986 0.03249 0.05229 -3.11621 D23 -0.02696 0.00157 0.01985 0.03519 0.05498 0.02802 D24 -0.04586 0.00163 0.01586 0.05153 0.06745 0.02159 D25 3.09568 0.00169 0.01584 0.05423 0.07014 -3.11736 D26 -0.00328 -0.00025 -0.00069 -0.01385 -0.01463 -0.01792 D27 3.14061 -0.00032 -0.00021 -0.01723 -0.01752 3.12308 D28 3.13251 -0.00007 -0.00192 0.00366 0.00182 3.13433 D29 -0.00679 -0.00014 -0.00144 0.00028 -0.00107 -0.00786 Item Value Threshold Converged? Maximum Force 0.005875 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.278608 0.001800 NO RMS Displacement 0.078414 0.001200 NO Predicted change in Energy=-1.618399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043170 0.010294 -0.028591 2 1 0 0.000265 -0.041350 1.055394 3 1 0 0.977352 -0.011512 -0.398843 4 6 0 -0.794087 -1.229450 -0.553674 5 1 0 -1.826234 -1.184782 -0.214565 6 1 0 -0.348044 -2.121002 -0.125125 7 6 0 -0.707962 1.315289 -0.439666 8 1 0 -1.635918 1.225672 -0.978179 9 6 0 -0.759034 -1.329160 -2.067659 10 1 0 -0.725371 -0.395442 -2.602118 11 6 0 -0.778542 -2.458584 -2.738061 12 1 0 -0.805488 -3.413294 -2.244124 13 1 0 -0.768962 -2.478159 -3.811076 14 6 0 -0.226067 2.508220 -0.176568 15 1 0 -0.743205 3.402370 -0.467512 16 1 0 0.707931 2.643708 0.339219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086084 0.000000 3 H 1.085830 1.752254 0.000000 4 C 1.541607 2.152133 2.155305 0.000000 5 H 2.154555 2.501266 3.044768 1.087345 0.000000 6 H 2.155154 2.416588 2.506301 1.085114 1.752014 7 C 1.521166 2.139454 2.145309 2.548747 2.748010 8 H 2.217140 2.901356 2.948802 2.629926 2.535669 9 C 2.542517 3.462434 2.745210 1.517670 2.143296 10 H 2.693151 3.745574 2.810888 2.212784 2.745062 11 C 3.738631 4.565070 3.813564 2.506504 3.014675 12 H 4.148574 4.786028 4.260950 2.761689 3.182341 13 H 4.585451 5.496570 4.558212 3.488635 3.965544 14 C 2.508981 2.840646 2.801191 3.799346 4.024953 15 H 3.491258 3.838124 3.823561 4.632900 4.720053 16 H 2.763025 2.867618 2.769028 4.249078 4.624500 6 7 8 9 10 6 H 0.000000 7 C 3.469377 0.000000 8 H 3.685994 1.076629 0.000000 9 C 2.137607 3.105814 2.912569 0.000000 10 H 3.042273 2.757372 2.468660 1.076386 0.000000 11 C 2.669592 4.419245 4.172053 1.313552 2.068300 12 H 2.523772 5.062122 4.879778 2.092107 3.040067 13 H 3.727059 5.075468 4.742919 2.088014 2.408566 14 C 4.631115 1.313213 2.067653 4.311121 3.816261 15 H 5.548064 2.087564 2.407432 4.994806 4.356631 16 H 4.902363 2.091916 3.039736 4.871214 4.465675 11 12 13 14 15 11 C 0.000000 12 H 1.075254 0.000000 13 H 1.073237 1.825145 0.000000 14 C 5.615659 6.298797 6.194220 0.000000 15 H 6.285493 7.043685 6.764665 1.073118 0.000000 16 H 6.141062 6.756580 6.755715 1.075521 1.825425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.683570 0.817037 -0.290149 2 1 0 -1.139580 1.786105 -0.109760 3 1 0 -0.601742 0.688410 -1.365224 4 6 0 0.730076 0.812843 0.324781 5 1 0 0.643573 0.901732 1.405028 6 1 0 1.273495 1.681793 -0.031724 7 6 0 -1.576874 -0.270085 0.287880 8 1 0 -1.153417 -0.858219 1.084067 9 6 0 1.508566 -0.442829 -0.022438 10 1 0 0.926119 -1.337996 -0.156751 11 6 0 2.814676 -0.494671 -0.152096 12 1 0 3.433522 0.376531 -0.032904 13 1 0 3.322934 -1.411350 -0.382769 14 6 0 -2.800832 -0.518116 -0.118241 15 1 0 -3.402170 -1.281955 0.336210 16 1 0 -3.254983 0.029872 -0.924592 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3204111 1.5814484 1.4493593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0351332950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686941452 A.U. after 12 cycles Convg = 0.9643D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766557 0.000588327 -0.000573974 2 1 0.000211419 0.000353187 -0.000501430 3 1 -0.000128590 -0.000070700 0.000874016 4 6 0.001042468 -0.000877195 -0.001533668 5 1 0.000155202 0.000395960 -0.000166501 6 1 -0.001592625 -0.000267398 -0.000224027 7 6 -0.000688279 -0.003676300 -0.000676622 8 1 -0.000807784 0.000331404 0.001753973 9 6 -0.000483408 0.002445721 0.003113355 10 1 -0.000697936 -0.000176319 0.000113978 11 6 0.000752786 -0.002890161 -0.001890285 12 1 0.000062370 0.000127701 -0.000241311 13 1 0.000192229 -0.000224450 -0.000128224 14 6 0.001421076 0.003493561 -0.000030542 15 1 0.000403326 0.000294365 -0.000466553 16 1 -0.000608812 0.000152296 0.000577814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676300 RMS 0.001227842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004041567 RMS 0.000827908 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.03D+00 RLast= 3.93D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00172 0.00240 0.00247 0.01252 0.01279 Eigenvalues --- 0.02680 0.02681 0.02683 0.03103 0.03949 Eigenvalues --- 0.04026 0.05227 0.05326 0.09170 0.09421 Eigenvalues --- 0.12727 0.13259 0.14813 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16095 0.20438 0.21982 Eigenvalues --- 0.22001 0.24427 0.27922 0.28538 0.32109 Eigenvalues --- 0.36977 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.37717 Eigenvalues --- 0.53945 0.598061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35756817D-03. Quartic linear search produced a step of 0.14469. Iteration 1 RMS(Cart)= 0.13346786 RMS(Int)= 0.00771880 Iteration 2 RMS(Cart)= 0.01071211 RMS(Int)= 0.00003190 Iteration 3 RMS(Cart)= 0.00003408 RMS(Int)= 0.00001414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05240 -0.00051 0.00119 -0.00053 0.00066 2.05306 R2 2.05192 -0.00042 0.00151 0.00021 0.00172 2.05364 R3 2.91321 0.00178 -0.00302 0.00187 -0.00115 2.91206 R4 2.87459 0.00032 -0.00299 -0.00226 -0.00526 2.86933 R5 2.05478 -0.00018 0.00145 0.00069 0.00214 2.05692 R6 2.05057 -0.00052 0.00131 -0.00035 0.00096 2.05153 R7 2.86798 -0.00092 -0.00333 -0.00708 -0.01040 2.85758 R8 2.03453 -0.00021 0.00117 0.00081 0.00198 2.03651 R9 2.48161 0.00404 -0.00243 0.00651 0.00408 2.48569 R10 2.03408 -0.00023 0.00128 0.00091 0.00219 2.03626 R11 2.48225 0.00371 -0.00227 0.00608 0.00381 2.48607 R12 2.03193 -0.00023 0.00074 0.00019 0.00093 2.03287 R13 2.02812 0.00013 0.00023 0.00054 0.00078 2.02890 R14 2.02790 0.00018 0.00023 0.00067 0.00090 2.02880 R15 2.03244 -0.00023 0.00071 0.00010 0.00081 2.03325 A1 1.87736 -0.00026 -0.00216 -0.00827 -0.01045 1.86691 A2 1.89778 0.00056 -0.00146 0.00251 0.00105 1.89883 A3 1.90497 -0.00078 0.00296 -0.00247 0.00050 1.90546 A4 1.90235 -0.00044 0.00041 -0.00013 0.00027 1.90261 A5 1.91328 0.00040 0.00102 0.00708 0.00809 1.92137 A6 1.96599 0.00048 -0.00086 0.00078 -0.00009 1.96590 A7 1.89981 -0.00004 0.00005 0.00102 0.00106 1.90087 A8 1.90286 0.00061 -0.00125 0.00440 0.00313 1.90599 A9 1.96207 0.00008 -0.00071 -0.00105 -0.00178 1.96029 A10 1.87630 -0.00031 -0.00224 -0.00763 -0.00987 1.86643 A11 1.91318 0.00009 -0.00039 -0.00001 -0.00040 1.91278 A12 1.90763 -0.00045 0.00447 0.00295 0.00742 1.91505 A13 2.02688 -0.00010 -0.00437 -0.00459 -0.00901 2.01787 A14 2.17099 0.00078 0.00386 0.00727 0.01108 2.18207 A15 2.08531 -0.00068 0.00054 -0.00275 -0.00227 2.08304 A16 2.02534 -0.00036 -0.00462 -0.00664 -0.01130 2.01405 A17 2.17157 0.00069 0.00399 0.00711 0.01107 2.18264 A18 2.08623 -0.00033 0.00063 -0.00033 0.00027 2.08649 A19 2.12864 0.00006 0.00274 0.00361 0.00635 2.13498 A20 2.12447 0.00019 0.00191 0.00314 0.00504 2.12951 A21 2.03008 -0.00025 -0.00465 -0.00675 -0.01140 2.01867 A22 2.12439 0.00024 0.00151 0.00305 0.00456 2.12895 A23 2.12844 0.00006 0.00309 0.00397 0.00705 2.13549 A24 2.03035 -0.00030 -0.00460 -0.00701 -0.01161 2.01874 D1 1.13892 0.00015 0.00779 0.07265 0.08044 1.21937 D2 -0.90303 0.00020 0.01117 0.07875 0.08991 -0.81312 D3 -3.02120 0.00029 0.00685 0.07266 0.07951 -2.94169 D4 -3.10246 -0.00009 0.00460 0.06410 0.06871 -3.03375 D5 1.13877 -0.00004 0.00798 0.07020 0.07818 1.21695 D6 -0.97939 0.00005 0.00366 0.06410 0.06777 -0.91162 D7 -0.97491 0.00044 0.00561 0.07353 0.07915 -0.89576 D8 -3.01687 0.00048 0.00899 0.07962 0.08862 -2.92825 D9 1.14816 0.00057 0.00468 0.07353 0.07821 1.22637 D10 -2.04235 0.00031 0.00658 0.15061 0.15719 -1.88516 D11 1.09557 0.00001 0.00875 0.12988 0.13864 1.23421 D12 2.18874 0.00084 0.00690 0.15796 0.16486 2.35360 D13 -0.95653 0.00054 0.00908 0.13723 0.14631 -0.81022 D14 0.06738 0.00079 0.00624 0.15258 0.15881 0.22619 D15 -3.07789 0.00049 0.00841 0.13185 0.14026 -2.93763 D16 -0.54287 -0.00031 -0.01810 -0.16056 -0.17866 -0.72153 D17 2.60904 -0.00055 -0.01578 -0.17598 -0.19175 2.41729 D18 1.57257 -0.00025 -0.01880 -0.15997 -0.17878 1.39379 D19 -1.55871 -0.00049 -0.01648 -0.17540 -0.19187 -1.75058 D20 -2.65830 -0.00083 -0.01913 -0.16749 -0.18664 -2.84494 D21 0.49361 -0.00107 -0.01681 -0.18291 -0.19973 0.29388 D22 -3.11621 -0.00036 0.00757 0.00076 0.00833 -3.10789 D23 0.02802 -0.00053 0.00795 -0.00510 0.00286 0.03088 D24 0.02159 -0.00068 0.00976 -0.02063 -0.01087 0.01071 D25 -3.11736 -0.00085 0.01015 -0.02648 -0.01634 -3.13370 D26 -0.01792 0.00007 -0.00212 0.00511 0.00300 -0.01491 D27 3.12308 0.00029 -0.00254 0.01265 0.01012 3.13320 D28 3.13433 -0.00017 0.00026 -0.01078 -0.01053 3.12380 D29 -0.00786 0.00005 -0.00015 -0.00324 -0.00341 -0.01127 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.470884 0.001800 NO RMS Displacement 0.132680 0.001200 NO Predicted change in Energy=-9.627891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080460 -0.009844 -0.027023 2 1 0 0.007510 -0.098226 1.052230 3 1 0 0.927709 -0.044382 -0.431257 4 6 0 -0.876894 -1.216308 -0.560698 5 1 0 -1.914286 -1.121741 -0.245016 6 1 0 -0.491126 -2.126016 -0.111042 7 6 0 -0.733427 1.318118 -0.367088 8 1 0 -1.746845 1.259856 -0.728998 9 6 0 -0.813287 -1.325145 -2.067601 10 1 0 -0.897857 -0.393407 -2.602218 11 6 0 -0.663470 -2.446806 -2.738537 12 1 0 -0.558577 -3.399573 -2.250209 13 1 0 -0.632206 -2.468343 -3.811513 14 6 0 -0.165142 2.496245 -0.228272 15 1 0 -0.683974 3.408171 -0.455896 16 1 0 0.845795 2.610218 0.121992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086433 0.000000 3 H 1.086739 1.746539 0.000000 4 C 1.540997 2.152629 2.155634 0.000000 5 H 2.155634 2.534508 3.045049 1.088476 0.000000 6 H 2.157288 2.390350 2.539455 1.085623 1.746969 7 C 1.518385 2.137634 2.149395 2.545855 2.713345 8 H 2.209467 2.845157 2.990472 2.629929 2.436038 9 C 2.535943 3.451431 2.710911 1.512166 2.139015 10 H 2.728898 3.776481 2.857898 2.201229 2.668332 11 C 3.692017 4.509540 3.691481 2.510509 3.088362 12 H 4.081840 4.703769 4.095722 2.778925 3.323742 13 H 4.546538 5.448182 4.442416 3.492172 4.022060 14 C 2.515582 2.898409 2.773141 3.794753 4.018658 15 H 3.497283 3.879100 3.810283 4.629688 4.698750 16 H 2.782962 2.983913 2.712876 4.251591 4.656208 6 7 8 9 10 6 H 0.000000 7 C 3.462127 0.000000 8 H 3.663718 1.077677 0.000000 9 C 2.138528 3.144035 3.057060 0.000000 10 H 3.061587 2.819957 2.638751 1.077545 0.000000 11 C 2.652609 4.450091 4.353308 1.315570 2.071223 12 H 2.490488 5.082649 5.043445 2.097969 3.045662 13 H 3.718948 5.119727 4.964251 2.093066 2.416263 14 C 4.635225 1.315372 2.069098 4.290250 3.810851 15 H 5.548274 2.092524 2.412372 5.001859 4.370863 16 H 4.926822 2.098254 3.044576 4.799370 4.414002 11 12 13 14 15 11 C 0.000000 12 H 1.075747 0.000000 13 H 1.073648 1.819417 0.000000 14 C 5.566284 6.245294 6.140433 0.000000 15 H 6.284236 7.041354 6.767295 1.073596 0.000000 16 H 6.002833 6.611898 6.591566 1.075951 1.819582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.657388 0.797067 -0.331014 2 1 0 -1.080936 1.796456 -0.284470 3 1 0 -0.540302 0.550943 -1.383019 4 6 0 0.730709 0.814464 0.337982 5 1 0 0.603854 0.951995 1.410256 6 1 0 1.292030 1.669319 -0.026323 7 6 0 -1.612574 -0.180694 0.330117 8 1 0 -1.297035 -0.566353 1.285675 9 6 0 1.509275 -0.455576 0.078211 10 1 0 0.937973 -1.367488 0.134184 11 6 0 2.792985 -0.510545 -0.204261 12 1 0 3.402052 0.372287 -0.287180 13 1 0 3.299244 -1.442199 -0.372909 14 6 0 -2.772989 -0.553715 -0.164350 15 1 0 -3.424765 -1.226503 0.360200 16 1 0 -3.132223 -0.204455 -1.116525 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9591710 1.5859938 1.4647309 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9821560085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688150843 A.U. after 13 cycles Convg = 0.3011D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003602050 0.000835688 0.000269725 2 1 -0.001217363 0.000379624 -0.000049543 3 1 -0.000981255 0.000525907 0.000732748 4 6 -0.000498277 -0.003927601 0.000401265 5 1 0.000551135 0.000757419 -0.000305753 6 1 -0.000663291 -0.000011072 -0.001235680 7 6 -0.001277793 -0.000554029 -0.000492612 8 1 0.000111439 0.000683271 0.001339309 9 6 -0.000110639 0.002086041 0.000025322 10 1 -0.001029271 -0.000825743 -0.000047975 11 6 0.001373014 -0.002082551 -0.000506844 12 1 -0.000478087 0.000992503 0.000726016 13 1 -0.000050126 0.000980772 0.000090718 14 6 0.001692194 0.001900996 -0.000390595 15 1 -0.000571564 -0.000599682 -0.000571349 16 1 -0.000452166 -0.001141543 0.000015248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927601 RMS 0.001162167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002352888 RMS 0.000655581 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.26D+00 RLast= 6.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00025 0.00244 0.00494 0.01258 0.01387 Eigenvalues --- 0.02681 0.02682 0.02724 0.03102 0.03950 Eigenvalues --- 0.04074 0.05313 0.05824 0.09180 0.09379 Eigenvalues --- 0.12836 0.13263 0.15946 0.16000 0.16000 Eigenvalues --- 0.16002 0.16062 0.16929 0.21071 0.22000 Eigenvalues --- 0.22482 0.25214 0.27904 0.28533 0.31504 Eigenvalues --- 0.36987 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37388 0.37648 Eigenvalues --- 0.53935 0.639001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62965369D-03. Quartic linear search produced a step of 1.21302. Iteration 1 RMS(Cart)= 0.15441241 RMS(Int)= 0.07172665 Iteration 2 RMS(Cart)= 0.13162620 RMS(Int)= 0.00680754 Iteration 3 RMS(Cart)= 0.00952103 RMS(Int)= 0.00004537 Iteration 4 RMS(Cart)= 0.00003117 RMS(Int)= 0.00003577 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05306 -0.00018 0.00080 0.00112 0.00193 2.05499 R2 2.05364 -0.00120 0.00208 -0.00148 0.00061 2.05425 R3 2.91206 0.00235 -0.00140 0.00837 0.00698 2.91904 R4 2.86933 0.00049 -0.00638 -0.00198 -0.00836 2.86097 R5 2.05692 -0.00055 0.00259 0.00072 0.00332 2.06024 R6 2.05153 -0.00074 0.00117 -0.00048 0.00068 2.05221 R7 2.85758 -0.00038 -0.01262 -0.00762 -0.02024 2.83734 R8 2.03651 -0.00059 0.00240 -0.00033 0.00208 2.03859 R9 2.48569 0.00033 0.00495 -0.00128 0.00367 2.48937 R10 2.03626 -0.00061 0.00266 -0.00030 0.00235 2.03862 R11 2.48607 0.00003 0.00462 -0.00195 0.00268 2.48874 R12 2.03287 -0.00060 0.00113 -0.00091 0.00023 2.03309 R13 2.02890 -0.00011 0.00094 0.00025 0.00119 2.03009 R14 2.02880 -0.00011 0.00109 0.00028 0.00138 2.03018 R15 2.03325 -0.00054 0.00098 -0.00077 0.00021 2.03347 A1 1.86691 0.00029 -0.01267 -0.00048 -0.01314 1.85377 A2 1.89883 0.00032 0.00128 0.00504 0.00632 1.90515 A3 1.90546 -0.00040 0.00060 -0.00231 -0.00172 1.90375 A4 1.90261 -0.00011 0.00032 -0.00178 -0.00149 1.90113 A5 1.92137 -0.00039 0.00982 -0.00307 0.00674 1.92811 A6 1.96590 0.00030 -0.00011 0.00255 0.00241 1.96831 A7 1.90087 0.00008 0.00129 -0.00154 -0.00028 1.90059 A8 1.90599 0.00101 0.00380 0.01037 0.01415 1.92014 A9 1.96029 -0.00111 -0.00216 -0.00559 -0.00778 1.95251 A10 1.86643 0.00003 -0.01198 -0.00056 -0.01250 1.85393 A11 1.91278 0.00022 -0.00049 -0.00300 -0.00350 1.90928 A12 1.91505 -0.00018 0.00900 0.00057 0.00955 1.92460 A13 2.01787 0.00101 -0.01093 -0.00060 -0.01164 2.00623 A14 2.18207 -0.00086 0.01343 0.00345 0.01678 2.19885 A15 2.08304 -0.00014 -0.00275 -0.00278 -0.00564 2.07740 A16 2.01405 0.00088 -0.01370 -0.00263 -0.01639 1.99766 A17 2.18264 -0.00103 0.01343 0.00265 0.01602 2.19866 A18 2.08649 0.00015 0.00032 -0.00002 0.00025 2.08674 A19 2.13498 -0.00087 0.00770 -0.00190 0.00579 2.14078 A20 2.12951 -0.00056 0.00611 -0.00031 0.00580 2.13531 A21 2.01867 0.00143 -0.01383 0.00224 -0.01160 2.00707 A22 2.12895 -0.00051 0.00553 -0.00046 0.00507 2.13402 A23 2.13549 -0.00086 0.00856 -0.00132 0.00723 2.14273 A24 2.01874 0.00137 -0.01409 0.00179 -0.01230 2.00644 D1 1.21937 -0.00005 0.09758 -0.04847 0.04910 1.26847 D2 -0.81312 -0.00069 0.10907 -0.05271 0.05637 -0.75675 D3 -2.94169 -0.00043 0.09644 -0.05698 0.03946 -2.90223 D4 -3.03375 0.00042 0.08334 -0.04724 0.03610 -2.99765 D5 1.21695 -0.00022 0.09483 -0.05148 0.04336 1.26031 D6 -0.91162 0.00003 0.08221 -0.05575 0.02646 -0.88517 D7 -0.89576 0.00004 0.09600 -0.05071 0.04528 -0.85048 D8 -2.92825 -0.00060 0.10749 -0.05495 0.05254 -2.87571 D9 1.22637 -0.00034 0.09487 -0.05922 0.03564 1.26201 D10 -1.88516 0.00053 0.19067 0.18295 0.37359 -1.51157 D11 1.23421 0.00064 0.16817 0.18664 0.35483 1.58904 D12 2.35360 0.00064 0.19998 0.18667 0.38664 2.74024 D13 -0.81022 0.00074 0.17748 0.19036 0.36788 -0.44234 D14 0.22619 0.00085 0.19263 0.18940 0.38199 0.60818 D15 -2.93763 0.00095 0.17013 0.19309 0.36323 -2.57440 D16 -0.72153 -0.00025 -0.21672 -0.12738 -0.34415 -1.06568 D17 2.41729 -0.00020 -0.23260 -0.12598 -0.35854 2.05875 D18 1.39379 -0.00072 -0.21686 -0.13513 -0.35201 1.04177 D19 -1.75058 -0.00067 -0.23274 -0.13373 -0.36640 -2.11698 D20 -2.84494 -0.00066 -0.22640 -0.13722 -0.36368 3.07457 D21 0.29388 -0.00061 -0.24227 -0.13582 -0.37807 -0.08418 D22 -3.10789 -0.00039 0.01010 -0.00550 0.00464 -3.10325 D23 0.03088 -0.00016 0.00347 0.00195 0.00546 0.03634 D24 0.01071 -0.00026 -0.01319 -0.00165 -0.01487 -0.00416 D25 -3.13370 -0.00003 -0.01982 0.00580 -0.01405 3.13543 D26 -0.01491 0.00026 0.00364 0.00852 0.01222 -0.00269 D27 3.13320 0.00004 0.01228 0.00184 0.01417 -3.13581 D28 3.12380 0.00031 -0.01277 0.00997 -0.00286 3.12094 D29 -0.01127 0.00009 -0.00414 0.00328 -0.00091 -0.01218 Item Value Threshold Converged? Maximum Force 0.002353 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 1.062247 0.001800 NO RMS Displacement 0.280237 0.001200 NO Predicted change in Energy=-2.299316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165179 -0.074835 0.040954 2 1 0 -0.072565 -0.209913 1.116002 3 1 0 0.842095 -0.145317 -0.361702 4 6 0 -1.019351 -1.222089 -0.542366 5 1 0 -2.060181 -1.067611 -0.257038 6 1 0 -0.721205 -2.168713 -0.101486 7 6 0 -0.752133 1.292723 -0.237169 8 1 0 -1.830099 1.334421 -0.234150 9 6 0 -0.917455 -1.290158 -2.038812 10 1 0 -1.260651 -0.404674 -2.550595 11 6 0 -0.442750 -2.301122 -2.736708 12 1 0 -0.070235 -3.199746 -2.277146 13 1 0 -0.392123 -2.285371 -3.809676 14 6 0 -0.070071 2.402937 -0.430909 15 1 0 -0.550208 3.350706 -0.590220 16 1 0 1.005571 2.431580 -0.440125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087452 0.000000 3 H 1.087061 1.739077 0.000000 4 C 1.544689 2.161270 2.158021 0.000000 5 H 2.159963 2.563494 3.047095 1.090231 0.000000 6 H 2.171124 2.395811 2.570165 1.085985 1.740540 7 C 1.513962 2.133260 2.150589 2.547317 2.698622 8 H 2.198555 2.701259 3.057207 2.699639 2.413135 9 C 2.523560 3.440003 2.686889 1.501455 2.128396 10 H 2.832840 3.859199 3.046319 2.181600 2.517765 11 C 3.570548 4.399270 3.455282 2.512354 3.207241 12 H 3.892001 4.522451 3.718979 2.796679 3.547776 13 H 4.445821 5.354620 4.241656 3.492750 4.109330 14 C 2.524095 3.036433 2.707479 3.748915 4.004432 15 H 3.504420 3.977102 3.770001 4.597046 4.681085 16 H 2.807883 3.249830 2.583268 4.178523 4.655824 6 7 8 9 10 6 H 0.000000 7 C 3.464232 0.000000 8 H 3.676846 1.078776 0.000000 9 C 2.136259 3.153493 3.313328 0.000000 10 H 3.066100 2.914050 2.952058 1.078790 0.000000 11 C 2.653199 4.388523 4.626523 1.316987 2.073672 12 H 2.494050 4.980840 5.275379 2.102644 3.050294 13 H 3.724591 5.069040 5.287255 2.098186 2.424180 14 C 4.629522 1.317315 2.068366 4.116110 3.713924 15 H 5.543652 2.097788 2.414603 4.875541 4.295425 16 H 4.925355 2.104213 3.047492 4.483878 4.199308 11 12 13 14 15 11 C 0.000000 12 H 1.075867 0.000000 13 H 1.074277 1.813379 0.000000 14 C 5.252026 5.899038 5.787920 0.000000 15 H 6.046662 6.781188 6.492707 1.074326 0.000000 16 H 5.456226 6.020286 5.962973 1.076063 1.813221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.615279 0.792442 -0.453673 2 1 0 -0.993145 1.790891 -0.660723 3 1 0 -0.453043 0.322765 -1.420516 4 6 0 0.738277 0.905169 0.282017 5 1 0 0.557854 1.238632 1.304198 6 1 0 1.351545 1.671210 -0.183219 7 6 0 -1.651764 0.025880 0.340154 8 1 0 -1.600507 0.164496 1.408759 9 6 0 1.472042 -0.404538 0.307040 10 1 0 0.949013 -1.199900 0.814610 11 6 0 2.646581 -0.643803 -0.238546 12 1 0 3.202614 0.106922 -0.772144 13 1 0 3.117348 -1.608192 -0.189516 14 6 0 -2.604097 -0.733966 -0.160862 15 1 0 -3.331560 -1.225106 0.458617 16 1 0 -2.714678 -0.908821 -1.216850 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2754452 1.7015187 1.5513522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7918990818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690188544 A.U. after 13 cycles Convg = 0.8688D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007349202 0.000962271 0.000490021 2 1 -0.003430246 0.000148893 0.000356657 3 1 -0.001714446 0.001273722 0.000007815 4 6 -0.003673035 -0.005485443 0.004665284 5 1 0.001631419 0.000806820 -0.000539245 6 1 0.002139304 0.001122153 -0.001212823 7 6 -0.001987349 0.001816485 0.000634542 8 1 0.000830242 0.000304145 0.000539502 9 6 -0.001091054 0.003364051 -0.006257639 10 1 0.000584654 -0.001776207 -0.000620676 11 6 0.001485226 -0.001775283 0.000646458 12 1 -0.001494060 0.000961272 0.001893046 13 1 -0.000637187 0.002168417 0.000555532 14 6 0.002472452 0.000125191 -0.001431337 15 1 -0.001765383 -0.001482624 0.000268727 16 1 -0.000699740 -0.002533863 0.000004136 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349202 RMS 0.002284865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004198550 RMS 0.001460871 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.86D-01 RLast= 1.28D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00050 0.00354 0.00479 0.01281 0.01387 Eigenvalues --- 0.02679 0.02687 0.02696 0.03084 0.03935 Eigenvalues --- 0.04077 0.05303 0.05824 0.09222 0.09374 Eigenvalues --- 0.12823 0.13161 0.15720 0.16000 0.16000 Eigenvalues --- 0.16006 0.16053 0.16571 0.21874 0.21966 Eigenvalues --- 0.22330 0.24594 0.27872 0.29388 0.31404 Eigenvalues --- 0.36589 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37363 0.37652 Eigenvalues --- 0.53938 0.657111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.55623028D-03. Quartic linear search produced a step of 0.24353. Iteration 1 RMS(Cart)= 0.11800363 RMS(Int)= 0.02550596 Iteration 2 RMS(Cart)= 0.04442111 RMS(Int)= 0.00101819 Iteration 3 RMS(Cart)= 0.00142621 RMS(Int)= 0.00001974 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 0.00004 0.00047 -0.00107 -0.00061 2.05438 R2 2.05425 -0.00167 0.00015 -0.00414 -0.00400 2.05025 R3 2.91904 0.00137 0.00170 0.00720 0.00890 2.92794 R4 2.86097 -0.00116 -0.00204 -0.00407 -0.00610 2.85487 R5 2.06024 -0.00158 0.00081 -0.00363 -0.00282 2.05742 R6 2.05221 -0.00088 0.00017 -0.00291 -0.00275 2.04947 R7 2.83734 0.00356 -0.00493 0.00590 0.00097 2.83831 R8 2.03859 -0.00082 0.00051 -0.00164 -0.00114 2.03746 R9 2.48937 -0.00311 0.00089 0.00299 0.00389 2.49325 R10 2.03862 -0.00135 0.00057 -0.00285 -0.00227 2.03634 R11 2.48874 -0.00291 0.00065 0.00282 0.00348 2.49222 R12 2.03309 -0.00051 0.00006 -0.00126 -0.00120 2.03189 R13 2.03009 -0.00055 0.00029 -0.00082 -0.00053 2.02956 R14 2.03018 -0.00056 0.00034 -0.00070 -0.00036 2.02982 R15 2.03347 -0.00077 0.00005 -0.00193 -0.00188 2.03159 A1 1.85377 0.00116 -0.00320 0.01157 0.00837 1.86214 A2 1.90515 -0.00027 0.00154 0.00073 0.00224 1.90739 A3 1.90375 0.00015 -0.00042 -0.00613 -0.00656 1.89719 A4 1.90113 0.00051 -0.00036 0.00164 0.00127 1.90239 A5 1.92811 -0.00070 0.00164 -0.00143 0.00022 1.92833 A6 1.96831 -0.00073 0.00059 -0.00532 -0.00475 1.96356 A7 1.90059 -0.00024 -0.00007 -0.00163 -0.00172 1.89887 A8 1.92014 -0.00040 0.00344 -0.00126 0.00218 1.92232 A9 1.95251 -0.00073 -0.00189 -0.00555 -0.00746 1.94505 A10 1.85393 0.00100 -0.00304 0.00883 0.00579 1.85971 A11 1.90928 0.00019 -0.00085 0.00112 0.00024 1.90951 A12 1.92460 0.00027 0.00233 -0.00075 0.00157 1.92617 A13 2.00623 0.00195 -0.00283 0.00527 0.00243 2.00866 A14 2.19885 -0.00348 0.00409 -0.00787 -0.00380 2.19505 A15 2.07740 0.00154 -0.00137 0.00290 0.00152 2.07892 A16 1.99766 0.00354 -0.00399 0.01128 0.00721 2.00487 A17 2.19866 -0.00420 0.00390 -0.01100 -0.00718 2.19148 A18 2.08674 0.00065 0.00006 -0.00056 -0.00058 2.08616 A19 2.14078 -0.00171 0.00141 -0.00648 -0.00507 2.13571 A20 2.13531 -0.00142 0.00141 -0.00503 -0.00362 2.13169 A21 2.00707 0.00313 -0.00283 0.01154 0.00871 2.01578 A22 2.13402 -0.00137 0.00123 -0.00466 -0.00343 2.13059 A23 2.14273 -0.00183 0.00176 -0.00701 -0.00525 2.13748 A24 2.00644 0.00320 -0.00300 0.01168 0.00868 2.01512 D1 1.26847 -0.00066 0.01196 -0.01017 0.00178 1.27025 D2 -0.75675 -0.00149 0.01373 -0.01914 -0.00542 -0.76217 D3 -2.90223 -0.00104 0.00961 -0.01342 -0.00381 -2.90604 D4 -2.99765 0.00085 0.00879 0.00492 0.01371 -2.98395 D5 1.26031 0.00001 0.01056 -0.00405 0.00651 1.26682 D6 -0.88517 0.00047 0.00644 0.00166 0.00812 -0.87705 D7 -0.85048 -0.00017 0.01103 0.00065 0.01167 -0.83881 D8 -2.87571 -0.00101 0.01280 -0.00833 0.00447 -2.87124 D9 1.26201 -0.00056 0.00868 -0.00261 0.00608 1.26808 D10 -1.51157 0.00130 0.09098 0.19093 0.28190 -1.22967 D11 1.58904 0.00181 0.08641 0.20004 0.28644 1.87548 D12 2.74024 0.00021 0.09416 0.18135 0.27551 3.01575 D13 -0.44234 0.00071 0.08959 0.19045 0.28005 -0.16228 D14 0.60818 0.00058 0.09303 0.18402 0.27706 0.88524 D15 -2.57440 0.00108 0.08846 0.19313 0.28160 -2.29280 D16 -1.06568 0.00017 -0.08381 0.02432 -0.05948 -1.12516 D17 2.05875 0.00010 -0.08732 0.00506 -0.08227 1.97649 D18 1.04177 -0.00047 -0.08573 0.01943 -0.06629 0.97549 D19 -2.11698 -0.00054 -0.08923 0.00017 -0.08907 -2.20605 D20 3.07457 0.00101 -0.08857 0.03035 -0.05821 3.01636 D21 -0.08418 0.00094 -0.09207 0.01109 -0.08099 -0.16517 D22 -3.10325 -0.00026 0.00113 -0.01379 -0.01266 -3.11591 D23 0.03634 0.00010 0.00133 -0.01030 -0.00897 0.02737 D24 -0.00416 0.00027 -0.00362 -0.00432 -0.00794 -0.01210 D25 3.13543 0.00063 -0.00342 -0.00082 -0.00425 3.13118 D26 -0.00269 0.00079 0.00298 0.02891 0.03187 0.02918 D27 -3.13581 0.00030 0.00345 0.02296 0.02639 -3.10942 D28 3.12094 0.00074 -0.00070 0.00886 0.00818 3.12912 D29 -0.01218 0.00024 -0.00022 0.00290 0.00270 -0.00948 Item Value Threshold Converged? Maximum Force 0.004199 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.725332 0.001800 NO RMS Displacement 0.157809 0.001200 NO Predicted change in Energy=-1.282019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199866 -0.108697 0.106987 2 1 0 -0.141529 -0.273340 1.179994 3 1 0 0.812741 -0.183532 -0.275292 4 6 0 -1.065056 -1.222062 -0.535273 5 1 0 -2.108441 -1.048175 -0.277466 6 1 0 -0.800570 -2.187730 -0.118453 7 6 0 -0.758000 1.273003 -0.141417 8 1 0 -1.802012 1.394333 0.098958 9 6 0 -0.916475 -1.239529 -2.029771 10 1 0 -1.275553 -0.355923 -2.531267 11 6 0 -0.358927 -2.205262 -2.733903 12 1 0 0.024878 -3.101022 -2.279559 13 1 0 -0.255619 -2.147508 -3.801360 14 6 0 -0.074531 2.313857 -0.577576 15 1 0 -0.527909 3.278323 -0.711796 16 1 0 0.970331 2.256081 -0.823954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087132 0.000000 3 H 1.084946 1.742571 0.000000 4 C 1.549397 2.166822 2.161540 0.000000 5 H 2.161731 2.567743 3.046459 1.088739 0.000000 6 H 2.175786 2.405242 2.577630 1.084531 1.741952 7 C 1.510733 2.125404 2.146310 2.544554 2.688879 8 H 2.196824 2.589784 3.076793 2.791214 2.490269 9 C 2.521516 3.440444 2.680208 1.501968 2.127903 10 H 2.859826 3.881532 3.078979 2.185977 2.500507 11 C 3.534337 4.370146 3.391897 2.509836 3.230129 12 H 3.834073 4.471240 3.626233 2.785854 3.574018 13 H 4.408518 5.323477 4.175135 3.489837 4.130292 14 C 2.520536 3.128439 2.667504 3.672282 3.940827 15 H 3.499989 4.042583 3.737957 4.535764 4.626588 16 H 2.797889 3.413211 2.505509 4.040249 4.549241 6 7 8 9 10 6 H 0.000000 7 C 3.461071 0.000000 8 H 3.725766 1.078175 0.000000 9 C 2.136740 3.147032 3.500413 0.000000 10 H 3.066398 2.938136 3.202911 1.077587 0.000000 11 C 2.652534 4.356440 4.802570 1.318826 2.073962 12 H 2.487136 4.931191 5.403988 2.100880 3.047957 13 H 3.723223 5.034627 5.490760 2.097542 2.421400 14 C 4.582817 1.319372 2.070607 3.929923 3.519530 15 H 5.504919 2.097518 2.414556 4.722185 4.132456 16 H 4.835418 2.102243 3.046352 4.151303 3.844668 11 12 13 14 15 11 C 0.000000 12 H 1.075230 0.000000 13 H 1.073998 1.817621 0.000000 14 C 5.015283 5.676931 5.507210 0.000000 15 H 5.846980 6.592382 6.249735 1.074133 0.000000 16 H 5.031740 5.631271 5.455226 1.075070 1.817218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.612512 0.823940 0.506735 2 1 0 0.967938 1.817362 0.768733 3 1 0 0.436367 0.299746 1.440171 4 6 0 -0.726262 0.946087 -0.263587 5 1 0 -0.522280 1.325212 -1.263591 6 1 0 -1.369063 1.674845 0.218000 7 6 0 1.681547 0.123928 -0.299157 8 1 0 1.830965 0.511125 -1.294252 9 6 0 -1.424174 -0.379987 -0.365338 10 1 0 -0.899388 -1.125412 -0.939912 11 6 0 -2.566893 -0.691824 0.214535 12 1 0 -3.122625 0.012424 0.807254 13 1 0 -3.003503 -1.669235 0.127859 14 6 0 2.444631 -0.864748 0.126242 15 1 0 3.204768 -1.305148 -0.491819 16 1 0 2.348653 -1.285299 1.110976 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4693330 1.8138051 1.6121350 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6171364986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691605638 A.U. after 13 cycles Convg = 0.6345D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004563867 0.000813896 0.000624708 2 1 -0.002703556 -0.000634207 0.000355871 3 1 -0.000705204 0.000892907 -0.000400697 4 6 -0.004195578 -0.002840611 0.003423584 5 1 0.000937952 0.000435900 0.000131972 6 1 0.002491232 0.000475050 -0.000611033 7 6 0.001044982 0.004209955 -0.000090561 8 1 0.000327588 -0.000413136 -0.000256283 9 6 0.001953698 0.001183411 -0.006861509 10 1 0.000557509 -0.001046187 -0.000183697 11 6 -0.000836987 0.000530409 0.002066068 12 1 -0.000643026 0.000505034 0.001291799 13 1 -0.000906957 0.001191856 0.000395077 14 6 -0.000433901 -0.002614401 -0.000814533 15 1 -0.001082929 -0.000901364 0.000701753 16 1 -0.000368691 -0.001788510 0.000227480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006861509 RMS 0.001897929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005199215 RMS 0.001338731 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.11D+00 RLast= 7.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00281 0.00395 0.01252 0.01402 Eigenvalues --- 0.02656 0.02686 0.02741 0.03084 0.03967 Eigenvalues --- 0.04070 0.04872 0.05326 0.09080 0.09394 Eigenvalues --- 0.12207 0.12998 0.13256 0.15999 0.16000 Eigenvalues --- 0.16010 0.16023 0.16109 0.19885 0.21939 Eigenvalues --- 0.22073 0.24321 0.27843 0.28402 0.31414 Eigenvalues --- 0.36437 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37284 0.37635 Eigenvalues --- 0.53943 0.632911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34218388D-03. Quartic linear search produced a step of 0.59641. Iteration 1 RMS(Cart)= 0.10650593 RMS(Int)= 0.00531937 Iteration 2 RMS(Cart)= 0.00915694 RMS(Int)= 0.00009503 Iteration 3 RMS(Cart)= 0.00004883 RMS(Int)= 0.00008864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 0.00030 -0.00036 -0.00127 -0.00163 2.05275 R2 2.05025 -0.00058 -0.00238 -0.00394 -0.00632 2.04393 R3 2.92794 0.00019 0.00531 0.00806 0.01337 2.94131 R4 2.85487 -0.00115 -0.00364 -0.00144 -0.00508 2.84980 R5 2.05742 -0.00080 -0.00168 -0.00487 -0.00655 2.05086 R6 2.04947 -0.00005 -0.00164 -0.00225 -0.00389 2.04558 R7 2.83831 0.00326 0.00058 0.01975 0.02033 2.85864 R8 2.03746 -0.00042 -0.00068 -0.00327 -0.00395 2.03351 R9 2.49325 -0.00520 0.00232 -0.00568 -0.00336 2.48989 R10 2.03634 -0.00096 -0.00136 -0.00569 -0.00704 2.02930 R11 2.49222 -0.00464 0.00207 -0.00463 -0.00256 2.48966 R12 2.03189 -0.00010 -0.00072 -0.00134 -0.00206 2.02983 R13 2.02956 -0.00042 -0.00031 -0.00153 -0.00185 2.02771 R14 2.02982 -0.00044 -0.00022 -0.00153 -0.00175 2.02807 R15 2.03159 -0.00031 -0.00112 -0.00220 -0.00332 2.02827 A1 1.86214 0.00087 0.00499 0.02396 0.02896 1.89110 A2 1.90739 -0.00073 0.00134 -0.00718 -0.00597 1.90142 A3 1.89719 0.00104 -0.00391 0.00067 -0.00336 1.89383 A4 1.90239 0.00073 0.00076 0.00185 0.00251 1.90491 A5 1.92833 -0.00049 0.00013 -0.00693 -0.00683 1.92150 A6 1.96356 -0.00132 -0.00283 -0.01056 -0.01351 1.95005 A7 1.89887 -0.00036 -0.00103 -0.00293 -0.00394 1.89493 A8 1.92232 -0.00070 0.00130 -0.01096 -0.00980 1.91253 A9 1.94505 -0.00024 -0.00445 -0.00065 -0.00520 1.93985 A10 1.85971 0.00090 0.00345 0.01944 0.02293 1.88265 A11 1.90951 0.00031 0.00014 0.00905 0.00919 1.91870 A12 1.92617 0.00013 0.00094 -0.01277 -0.01198 1.91419 A13 2.00866 0.00093 0.00145 0.00950 0.01059 2.01925 A14 2.19505 -0.00250 -0.00226 -0.01712 -0.01974 2.17531 A15 2.07892 0.00160 0.00090 0.00908 0.00963 2.08854 A16 2.00487 0.00232 0.00430 0.02072 0.02495 2.02982 A17 2.19148 -0.00318 -0.00428 -0.02219 -0.02654 2.16494 A18 2.08616 0.00087 -0.00035 0.00241 0.00199 2.08814 A19 2.13571 -0.00105 -0.00302 -0.01110 -0.01415 2.12156 A20 2.13169 -0.00097 -0.00216 -0.00910 -0.01128 2.12041 A21 2.01578 0.00202 0.00520 0.02022 0.02540 2.04118 A22 2.13059 -0.00082 -0.00204 -0.00690 -0.00895 2.12164 A23 2.13748 -0.00141 -0.00313 -0.01512 -0.01826 2.11922 A24 2.01512 0.00223 0.00518 0.02203 0.02720 2.04232 D1 1.27025 -0.00059 0.00106 -0.07244 -0.07136 1.19889 D2 -0.76217 -0.00108 -0.00323 -0.08799 -0.09117 -0.85334 D3 -2.90604 -0.00060 -0.00227 -0.06351 -0.06579 -2.97182 D4 -2.98395 0.00045 0.00818 -0.04673 -0.03855 -3.02250 D5 1.26682 -0.00004 0.00388 -0.06228 -0.05836 1.20846 D6 -0.87705 0.00045 0.00484 -0.03780 -0.03298 -0.91003 D7 -0.83881 -0.00054 0.00696 -0.06141 -0.05449 -0.89330 D8 -2.87124 -0.00103 0.00267 -0.07696 -0.07429 -2.94552 D9 1.26808 -0.00055 0.00362 -0.05248 -0.04891 1.21917 D10 -1.22967 0.00105 0.16813 0.01140 0.17949 -1.05018 D11 1.87548 0.00173 0.17084 0.05925 0.23004 2.10552 D12 3.01575 -0.00034 0.16432 -0.01403 0.15034 -3.11709 D13 -0.16228 0.00034 0.16703 0.03382 0.20089 0.03861 D14 0.88524 -0.00001 0.16524 -0.00401 0.16122 1.04646 D15 -2.29280 0.00068 0.16795 0.04384 0.21178 -2.08102 D16 -1.12516 -0.00002 -0.03548 0.11278 0.07733 -1.04783 D17 1.97649 0.00034 -0.04906 0.14056 0.09156 2.06804 D18 0.97549 -0.00041 -0.03953 0.11469 0.07513 1.05062 D19 -2.20605 -0.00006 -0.05312 0.14247 0.08937 -2.11669 D20 3.01636 0.00094 -0.03471 0.13625 0.10148 3.11784 D21 -0.16517 0.00130 -0.04830 0.16404 0.11571 -0.04947 D22 -3.11591 -0.00018 -0.00755 -0.03503 -0.04259 3.12469 D23 0.02737 -0.00008 -0.00535 -0.04028 -0.04563 -0.01826 D24 -0.01210 0.00051 -0.00474 0.01455 0.00982 -0.00228 D25 3.13118 0.00060 -0.00253 0.00931 0.00678 3.13796 D26 0.02918 -0.00002 0.01901 -0.01342 0.00561 0.03479 D27 -3.10942 -0.00041 0.01574 -0.02300 -0.00723 -3.11665 D28 3.12912 0.00038 0.00488 0.01589 0.02074 -3.13333 D29 -0.00948 -0.00001 0.00161 0.00632 0.00790 -0.00158 Item Value Threshold Converged? Maximum Force 0.005199 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.360800 0.001800 NO RMS Displacement 0.112360 0.001200 NO Predicted change in Energy=-1.159074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210480 -0.115846 0.183768 2 1 0 -0.227605 -0.293740 1.255236 3 1 0 0.815073 -0.174552 -0.154841 4 6 0 -1.046176 -1.221010 -0.525340 5 1 0 -2.092173 -1.078347 -0.273649 6 1 0 -0.746051 -2.194210 -0.158523 7 6 0 -0.765801 1.260838 -0.081875 8 1 0 -1.778279 1.426185 0.242949 9 6 0 -0.864413 -1.164091 -2.026027 10 1 0 -1.153326 -0.247881 -2.505885 11 6 0 -0.357496 -2.144639 -2.745255 12 1 0 -0.065227 -3.076643 -2.298346 13 1 0 -0.226065 -2.051637 -3.806127 14 6 0 -0.106933 2.231061 -0.682388 15 1 0 -0.556464 3.189267 -0.859964 16 1 0 0.904878 2.098063 -1.014881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086271 0.000000 3 H 1.081602 1.757754 0.000000 4 C 1.556473 2.168026 2.167162 0.000000 5 H 2.162500 2.535687 3.046809 1.085270 0.000000 6 H 2.173383 2.424723 2.552673 1.082473 1.752270 7 C 1.508047 2.119961 2.136547 2.536698 2.695890 8 H 2.199854 2.527342 3.073447 2.851996 2.576448 9 C 2.531726 3.453942 2.702073 1.512726 2.141395 10 H 2.853178 3.873641 3.067146 2.209303 2.560075 11 C 3.566060 4.409833 3.459249 2.501079 3.202330 12 H 3.866304 4.516509 3.713714 2.747578 3.493007 13 H 4.434725 5.357947 4.235482 3.482253 4.111940 14 C 2.503781 3.184897 2.629710 3.581010 3.880776 15 H 3.483225 4.088222 3.700486 4.449981 4.573259 16 H 2.753575 3.486642 2.431566 3.881045 4.429596 6 7 8 9 10 6 H 0.000000 7 C 3.455954 0.000000 8 H 3.786019 1.076087 0.000000 9 C 2.136054 3.109618 3.562714 0.000000 10 H 3.076391 2.881359 3.278590 1.073859 0.000000 11 C 2.616222 4.342531 4.868138 1.317471 2.070829 12 H 2.412686 4.921106 5.446851 2.090625 3.037915 13 H 3.687239 5.013367 5.558743 2.089015 2.409144 14 C 4.501769 1.317595 2.073034 3.729101 3.250421 15 H 5.432292 2.089996 2.411992 4.517329 3.857368 16 H 4.677876 2.088688 3.038567 3.846356 3.458721 11 12 13 14 15 11 C 0.000000 12 H 1.074142 0.000000 13 H 1.073020 1.830276 0.000000 14 C 4.844063 5.548403 5.302211 0.000000 15 H 5.660783 6.447627 6.021305 1.073206 0.000000 16 H 4.752715 5.419038 5.127387 1.073314 1.830368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.647488 0.892949 0.497304 2 1 0 1.002393 1.904649 0.671916 3 1 0 0.488620 0.417606 1.455778 4 6 0 -0.704688 0.957347 -0.270862 5 1 0 -0.514796 1.323186 -1.274812 6 1 0 -1.366994 1.659700 0.218831 7 6 0 1.698426 0.145124 -0.284035 8 1 0 1.944921 0.556957 -1.247153 9 6 0 -1.361981 -0.403669 -0.333630 10 1 0 -0.803054 -1.179926 -0.821688 11 6 0 -2.538548 -0.679384 0.191155 12 1 0 -3.126887 0.074938 0.679659 13 1 0 -2.956778 -1.666323 0.142090 14 6 0 2.297322 -0.953814 0.127931 15 1 0 3.028957 -1.455121 -0.476365 16 1 0 2.075497 -1.386983 1.084571 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0799946 1.9152880 1.6577691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5880953769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692465978 A.U. after 13 cycles Convg = 0.1837D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002929739 -0.000037383 0.001030127 2 1 0.000437710 -0.001715046 0.000161991 3 1 0.001362998 -0.000530160 0.000516611 4 6 0.001460056 0.003715847 -0.002485937 5 1 -0.001036496 -0.000416463 0.000326278 6 1 0.000343118 -0.000852070 0.000439430 7 6 0.001742687 0.001473748 -0.003244469 8 1 -0.000672082 -0.000285623 0.000512729 9 6 0.001016205 -0.003071343 0.001185466 10 1 -0.000200278 0.001393137 0.000957218 11 6 -0.001973110 0.001946169 0.001286987 12 1 0.001106193 -0.000477099 -0.000853669 13 1 0.000190511 -0.001079018 -0.000313405 14 6 -0.002439726 -0.001495295 0.001395983 15 1 0.001050180 0.000620156 0.000089194 16 1 0.000541776 0.000810443 -0.001004535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715847 RMS 0.001424699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002276296 RMS 0.000800876 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.42D-01 RLast= 5.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00126 0.00297 0.00382 0.01275 0.01430 Eigenvalues --- 0.02684 0.02709 0.02771 0.03105 0.04061 Eigenvalues --- 0.04262 0.05279 0.05382 0.09052 0.09121 Eigenvalues --- 0.12516 0.12994 0.14760 0.15994 0.16000 Eigenvalues --- 0.16010 0.16039 0.16184 0.20255 0.21964 Eigenvalues --- 0.22163 0.24379 0.27834 0.29184 0.31255 Eigenvalues --- 0.36678 0.37209 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37244 0.37280 0.37632 Eigenvalues --- 0.53936 0.618311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.42759302D-04. Quartic linear search produced a step of -0.09770. Iteration 1 RMS(Cart)= 0.05593137 RMS(Int)= 0.00138287 Iteration 2 RMS(Cart)= 0.00182875 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05275 0.00043 0.00016 0.00171 0.00187 2.05462 R2 2.04393 0.00116 0.00062 0.00341 0.00402 2.04796 R3 2.94131 -0.00156 -0.00131 -0.00324 -0.00454 2.93676 R4 2.84980 0.00134 0.00050 0.00065 0.00115 2.85094 R5 2.05086 0.00102 0.00064 0.00297 0.00361 2.05447 R6 2.04558 0.00101 0.00038 0.00300 0.00338 2.04895 R7 2.85864 -0.00228 -0.00199 -0.00723 -0.00921 2.84943 R8 2.03351 0.00074 0.00039 0.00212 0.00250 2.03601 R9 2.48989 -0.00069 0.00033 -0.00246 -0.00213 2.48776 R10 2.02930 0.00081 0.00069 0.00174 0.00243 2.03173 R11 2.48966 -0.00062 0.00025 -0.00219 -0.00194 2.48772 R12 2.02983 0.00036 0.00020 0.00123 0.00144 2.03127 R13 2.02771 0.00024 0.00018 0.00071 0.00089 2.02860 R14 2.02807 0.00010 0.00017 0.00044 0.00061 2.02867 R15 2.02827 0.00072 0.00032 0.00181 0.00213 2.03040 A1 1.89110 -0.00046 -0.00283 -0.00630 -0.00919 1.88191 A2 1.90142 -0.00091 0.00058 -0.00857 -0.00800 1.89342 A3 1.89383 0.00149 0.00033 0.01299 0.01333 1.90716 A4 1.90491 0.00024 -0.00025 -0.00114 -0.00139 1.90351 A5 1.92150 0.00014 0.00067 0.00406 0.00473 1.92623 A6 1.95005 -0.00050 0.00132 -0.00132 0.00002 1.95007 A7 1.89493 0.00005 0.00038 0.00094 0.00131 1.89625 A8 1.91253 -0.00041 0.00096 -0.00409 -0.00312 1.90941 A9 1.93985 0.00085 0.00051 0.00553 0.00603 1.94588 A10 1.88265 -0.00005 -0.00224 -0.00329 -0.00553 1.87711 A11 1.91870 -0.00041 -0.00090 0.00075 -0.00017 1.91854 A12 1.91419 -0.00007 0.00117 -0.00012 0.00107 1.91526 A13 2.01925 -0.00125 -0.00103 -0.00894 -0.01001 2.00924 A14 2.17531 0.00155 0.00193 0.00868 0.01057 2.18588 A15 2.08854 -0.00030 -0.00094 0.00047 -0.00050 2.08804 A16 2.02982 -0.00219 -0.00244 -0.01218 -0.01462 2.01520 A17 2.16494 0.00149 0.00259 0.00725 0.00984 2.17478 A18 2.08814 0.00070 -0.00019 0.00505 0.00485 2.09300 A19 2.12156 0.00095 0.00138 0.00616 0.00751 2.12907 A20 2.12041 0.00062 0.00110 0.00434 0.00541 2.12582 A21 2.04118 -0.00157 -0.00248 -0.01038 -0.01290 2.02828 A22 2.12164 0.00066 0.00087 0.00468 0.00554 2.12719 A23 2.11922 0.00080 0.00178 0.00476 0.00653 2.12575 A24 2.04232 -0.00146 -0.00266 -0.00945 -0.01212 2.03020 D1 1.19889 0.00038 0.00697 -0.02988 -0.02293 1.17596 D2 -0.85334 0.00063 0.00891 -0.02416 -0.01528 -0.86862 D3 -2.97182 0.00044 0.00643 -0.02488 -0.01847 -2.99029 D4 -3.02250 -0.00057 0.00377 -0.04307 -0.03929 -3.06179 D5 1.20846 -0.00032 0.00570 -0.03735 -0.03164 1.17682 D6 -0.91003 -0.00051 0.00322 -0.03807 -0.03483 -0.94486 D7 -0.89330 -0.00056 0.00532 -0.03959 -0.03427 -0.92756 D8 -2.94552 -0.00030 0.00726 -0.03388 -0.02662 -2.97215 D9 1.21917 -0.00050 0.00478 -0.03460 -0.02981 1.18937 D10 -1.05018 0.00060 -0.01754 0.13623 0.11867 -0.93150 D11 2.10552 0.00030 -0.02248 0.11847 0.09602 2.20154 D12 -3.11709 0.00019 -0.01469 0.13375 0.11903 -2.99806 D13 0.03861 -0.00011 -0.01963 0.11599 0.09638 0.13498 D14 1.04646 0.00013 -0.01575 0.13328 0.11751 1.16398 D15 -2.08102 -0.00017 -0.02069 0.11552 0.09486 -1.98617 D16 -1.04783 -0.00011 -0.00755 -0.00319 -0.01074 -1.05857 D17 2.06804 0.00000 -0.00895 0.00173 -0.00723 2.06081 D18 1.05062 0.00023 -0.00734 0.00204 -0.00528 1.04534 D19 -2.11669 0.00035 -0.00873 0.00696 -0.00177 -2.11846 D20 3.11784 -0.00011 -0.00991 -0.00159 -0.01150 3.10634 D21 -0.04947 0.00000 -0.01130 0.00332 -0.00799 -0.05746 D22 3.12469 0.00069 0.00416 0.02359 0.02778 -3.13071 D23 -0.01826 0.00054 0.00446 0.01397 0.01846 0.00020 D24 -0.00228 0.00039 -0.00096 0.00524 0.00425 0.00197 D25 3.13796 0.00024 -0.00066 -0.00438 -0.00508 3.13288 D26 0.03479 -0.00066 -0.00055 -0.02397 -0.02453 0.01026 D27 -3.11665 -0.00026 0.00071 -0.00935 -0.00866 -3.12531 D28 -3.13333 -0.00058 -0.00203 -0.01913 -0.02114 3.12872 D29 -0.00158 -0.00019 -0.00077 -0.00451 -0.00527 -0.00685 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.239731 0.001800 NO RMS Displacement 0.055884 0.001200 NO Predicted change in Energy=-2.505744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227741 -0.125309 0.213080 2 1 0 -0.277565 -0.315468 1.282421 3 1 0 0.810168 -0.201149 -0.089353 4 6 0 -1.051569 -1.219705 -0.520904 5 1 0 -2.102419 -1.086436 -0.276133 6 1 0 -0.753287 -2.197686 -0.160071 7 6 0 -0.757879 1.258085 -0.071904 8 1 0 -1.738914 1.462469 0.323838 9 6 0 -0.858738 -1.147485 -2.014629 10 1 0 -1.159568 -0.223838 -2.475403 11 6 0 -0.339315 -2.108874 -2.748768 12 1 0 -0.016624 -3.040765 -2.321144 13 1 0 -0.209195 -2.003468 -3.809118 14 6 0 -0.116925 2.194700 -0.738995 15 1 0 -0.542630 3.166586 -0.902322 16 1 0 0.865662 2.031162 -1.141741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087259 0.000000 3 H 1.083731 1.754422 0.000000 4 C 1.554068 2.160720 2.165585 0.000000 5 H 2.162756 2.520630 3.049883 1.087180 0.000000 6 H 2.170297 2.418644 2.536839 1.084260 1.751715 7 C 1.508655 2.130954 2.142064 2.535211 2.710401 8 H 2.194754 2.493087 3.071835 2.894838 2.643675 9 C 2.530946 3.449718 2.717993 1.507851 2.138419 10 H 2.847095 3.861032 3.094125 2.196243 2.543587 11 C 3.566445 4.412551 3.468892 2.502260 3.204347 12 H 3.868688 4.525596 3.705118 2.761926 3.514543 13 H 4.439134 5.364494 4.257242 3.483709 4.111840 14 C 2.510212 3.226898 2.649835 3.546729 3.862937 15 H 3.489963 4.119230 3.719222 4.432160 4.573100 16 H 2.771540 3.562331 2.468564 3.824833 4.390694 6 7 8 9 10 6 H 0.000000 7 C 3.456898 0.000000 8 H 3.821304 1.077411 0.000000 9 C 2.133876 3.093722 3.613170 0.000000 10 H 3.069512 2.852062 3.318889 1.075145 0.000000 11 C 2.623093 4.321713 4.914700 1.316446 2.073862 12 H 2.433863 4.908019 5.499212 2.094664 3.043879 13 H 3.694496 4.990546 5.606611 2.091603 2.418489 14 C 4.475842 1.316465 2.072830 3.653455 3.154607 15 H 5.419476 2.092439 2.416315 4.466359 3.788162 16 H 4.633339 2.092388 3.042228 3.720119 3.311380 11 12 13 14 15 11 C 0.000000 12 H 1.074902 0.000000 13 H 1.073491 1.824044 0.000000 14 C 4.754934 5.470224 5.201806 0.000000 15 H 5.592958 6.389127 5.940547 1.073528 0.000000 16 H 4.601565 5.281464 4.954640 1.074442 1.824772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.654975 0.921037 0.493683 2 1 0 1.001751 1.940557 0.643548 3 1 0 0.491026 0.479539 1.469733 4 6 0 -0.694591 0.967672 -0.275488 5 1 0 -0.508792 1.335584 -1.281509 6 1 0 -1.362461 1.669598 0.211203 7 6 0 1.703345 0.144828 -0.264247 8 1 0 2.027380 0.595270 -1.187783 9 6 0 -1.342484 -0.392487 -0.337281 10 1 0 -0.770445 -1.154778 -0.834895 11 6 0 -2.513388 -0.687392 0.187164 12 1 0 -3.107605 0.045616 0.701965 13 1 0 -2.926255 -1.676610 0.129089 14 6 0 2.231004 -0.997318 0.123257 15 1 0 2.982831 -1.499771 -0.455326 16 1 0 1.939403 -1.473046 1.041449 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8671003 1.9661310 1.6794235 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9674127177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692585305 A.U. after 11 cycles Convg = 0.3346D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459097 -0.000791201 -0.000445994 2 1 -0.000123178 0.000562396 -0.000494838 3 1 -0.000112141 0.000029114 -0.000112725 4 6 0.000151128 -0.000175988 0.000237172 5 1 0.000108364 -0.000094115 -0.000276105 6 1 0.000191768 0.000010124 0.000171470 7 6 -0.000163455 0.000878599 0.002084838 8 1 -0.000204103 -0.000039829 -0.000740930 9 6 -0.000408260 0.000147272 -0.000512105 10 1 -0.000034226 -0.000211484 -0.000116231 11 6 0.000439021 0.000135668 0.000278304 12 1 -0.000397920 -0.000085398 0.000011182 13 1 -0.000129664 0.000043877 -0.000007642 14 6 0.000480823 -0.000033897 0.000298661 15 1 -0.000319098 -0.000281307 -0.000395062 16 1 0.000061844 -0.000093830 0.000020006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084838 RMS 0.000440254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000942636 RMS 0.000302660 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 4.76D-01 RLast= 2.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00190 0.00298 0.00382 0.01305 0.01528 Eigenvalues --- 0.02669 0.02708 0.02906 0.03165 0.04028 Eigenvalues --- 0.04263 0.05186 0.05395 0.09063 0.09144 Eigenvalues --- 0.12484 0.12760 0.14208 0.15988 0.16000 Eigenvalues --- 0.16016 0.16039 0.16045 0.20660 0.21772 Eigenvalues --- 0.22154 0.24447 0.27835 0.28685 0.31538 Eigenvalues --- 0.36448 0.37204 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37241 0.37347 0.37632 Eigenvalues --- 0.53939 0.617901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.17237737D-05. Quartic linear search produced a step of -0.32725. Iteration 1 RMS(Cart)= 0.04798809 RMS(Int)= 0.00126649 Iteration 2 RMS(Cart)= 0.00162043 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05462 -0.00058 -0.00061 -0.00047 -0.00108 2.05354 R2 2.04796 -0.00008 -0.00132 0.00163 0.00032 2.04827 R3 2.93676 0.00031 0.00149 -0.00200 -0.00051 2.93626 R4 2.85094 0.00021 -0.00038 0.00375 0.00338 2.85432 R5 2.05447 -0.00018 -0.00118 0.00117 -0.00001 2.05446 R6 2.04895 0.00010 -0.00110 0.00163 0.00052 2.04947 R7 2.84943 0.00028 0.00301 -0.00286 0.00015 2.84958 R8 2.03601 -0.00009 -0.00082 0.00075 -0.00007 2.03594 R9 2.48776 -0.00014 0.00070 -0.00071 -0.00001 2.48775 R10 2.03173 -0.00012 -0.00080 0.00089 0.00010 2.03183 R11 2.48772 -0.00026 0.00063 -0.00086 -0.00023 2.48750 R12 2.03127 -0.00004 -0.00047 0.00042 -0.00005 2.03122 R13 2.02860 0.00000 -0.00029 0.00038 0.00009 2.02869 R14 2.02867 -0.00007 -0.00020 0.00007 -0.00013 2.02854 R15 2.03040 0.00006 -0.00070 0.00115 0.00045 2.03085 A1 1.88191 0.00017 0.00301 -0.00397 -0.00094 1.88096 A2 1.89342 -0.00007 0.00262 -0.00411 -0.00149 1.89193 A3 1.90716 -0.00053 -0.00436 0.00215 -0.00221 1.90495 A4 1.90351 -0.00007 0.00046 0.00040 0.00086 1.90437 A5 1.92623 -0.00016 -0.00155 0.00158 0.00003 1.92625 A6 1.95007 0.00064 -0.00001 0.00358 0.00357 1.95364 A7 1.89625 -0.00010 -0.00043 0.00078 0.00035 1.89660 A8 1.90941 -0.00042 0.00102 -0.00236 -0.00133 1.90807 A9 1.94588 0.00094 -0.00197 0.00739 0.00541 1.95129 A10 1.87711 0.00017 0.00181 -0.00229 -0.00048 1.87664 A11 1.91854 -0.00050 0.00005 -0.00349 -0.00343 1.91510 A12 1.91526 -0.00011 -0.00035 -0.00037 -0.00073 1.91454 A13 2.00924 0.00065 0.00328 -0.00045 0.00281 2.01205 A14 2.18588 -0.00082 -0.00346 0.00114 -0.00234 2.18354 A15 2.08804 0.00017 0.00017 -0.00062 -0.00047 2.08757 A16 2.01520 0.00037 0.00479 -0.00464 0.00014 2.01534 A17 2.17478 -0.00039 -0.00322 0.00269 -0.00053 2.17425 A18 2.09300 0.00003 -0.00159 0.00201 0.00042 2.09342 A19 2.12907 -0.00006 -0.00246 0.00277 0.00032 2.12939 A20 2.12582 -0.00006 -0.00177 0.00192 0.00016 2.12597 A21 2.02828 0.00013 0.00422 -0.00468 -0.00046 2.02782 A22 2.12719 -0.00012 -0.00181 0.00167 -0.00016 2.12702 A23 2.12575 -0.00003 -0.00214 0.00270 0.00055 2.12630 A24 2.03020 0.00016 0.00397 -0.00429 -0.00034 2.02986 D1 1.17596 -0.00016 0.00750 -0.02167 -0.01416 1.16180 D2 -0.86862 -0.00006 0.00500 -0.01805 -0.01304 -0.88166 D3 -2.99029 -0.00025 0.00604 -0.02082 -0.01477 -3.00506 D4 -3.06179 -0.00003 0.01286 -0.02849 -0.01564 -3.07743 D5 1.17682 0.00006 0.01036 -0.02487 -0.01452 1.16229 D6 -0.94486 -0.00012 0.01140 -0.02765 -0.01625 -0.96111 D7 -0.92756 0.00014 0.01121 -0.02386 -0.01264 -0.94021 D8 -2.97215 0.00024 0.00871 -0.02024 -0.01152 -2.98367 D9 1.18937 0.00005 0.00975 -0.02301 -0.01326 1.17611 D10 -0.93150 -0.00050 -0.03884 -0.04673 -0.08557 -1.01707 D11 2.20154 -0.00002 -0.03142 -0.03771 -0.06913 2.13241 D12 -2.99806 -0.00029 -0.03895 -0.04413 -0.08308 -3.08114 D13 0.13498 0.00019 -0.03154 -0.03511 -0.06665 0.06834 D14 1.16398 -0.00053 -0.03846 -0.04818 -0.08663 1.07734 D15 -1.98617 -0.00005 -0.03104 -0.03915 -0.07020 -2.05636 D16 -1.05857 0.00000 0.00351 0.03311 0.03662 -1.02195 D17 2.06081 0.00008 0.00237 0.03649 0.03886 2.09967 D18 1.04534 0.00015 0.00173 0.03657 0.03829 1.08363 D19 -2.11846 0.00023 0.00058 0.03994 0.04052 -2.07794 D20 3.10634 -0.00002 0.00376 0.03146 0.03522 3.14156 D21 -0.05746 0.00007 0.00261 0.03483 0.03745 -0.02000 D22 -3.13071 -0.00073 -0.00909 -0.00793 -0.01702 3.13545 D23 0.00020 -0.00026 -0.00604 0.00094 -0.00510 -0.00490 D24 0.00197 -0.00023 -0.00139 0.00147 0.00008 0.00205 D25 3.13288 0.00024 0.00166 0.01034 0.01201 -3.13830 D26 0.01026 0.00029 0.00803 -0.00430 0.00373 0.01399 D27 -3.12531 -0.00013 0.00283 -0.00637 -0.00353 -3.12884 D28 3.12872 0.00038 0.00692 -0.00086 0.00606 3.13478 D29 -0.00685 -0.00004 0.00172 -0.00293 -0.00121 -0.00806 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.197166 0.001800 NO RMS Displacement 0.048088 0.001200 NO Predicted change in Energy=-8.386927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221489 -0.114266 0.203429 2 1 0 -0.271431 -0.295246 1.273777 3 1 0 0.818311 -0.181059 -0.095224 4 6 0 -1.031051 -1.225684 -0.520208 5 1 0 -2.082111 -1.111520 -0.266856 6 1 0 -0.711306 -2.196476 -0.157518 7 6 0 -0.765798 1.263378 -0.091972 8 1 0 -1.780029 1.435724 0.227973 9 6 0 -0.858183 -1.160132 -2.016763 10 1 0 -1.148999 -0.232268 -2.475614 11 6 0 -0.368635 -2.133416 -2.755529 12 1 0 -0.061794 -3.071933 -2.330800 13 1 0 -0.254298 -2.034461 -3.818363 14 6 0 -0.103568 2.224591 -0.700730 15 1 0 -0.544330 3.185042 -0.889342 16 1 0 0.908174 2.090546 -1.037405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086689 0.000000 3 H 1.083899 1.753493 0.000000 4 C 1.553799 2.158962 2.166102 0.000000 5 H 2.162775 2.513645 3.050846 1.087174 0.000000 6 H 2.169286 2.420076 2.530912 1.084535 1.751624 7 C 1.510442 2.130487 2.143784 2.539522 2.720919 8 H 2.198208 2.523060 3.077306 2.864234 2.612386 9 C 2.535443 3.452529 2.731581 1.507932 2.136010 10 H 2.837512 3.851237 3.088558 2.196452 2.553898 11 C 3.585255 4.429856 3.506817 2.501886 3.189634 12 H 3.898155 4.554878 3.758929 2.761583 3.490669 13 H 4.456797 5.380990 4.295039 3.483575 4.099503 14 C 2.510311 3.205688 2.646441 3.577319 3.902885 15 H 3.490531 4.106819 3.717264 4.452826 4.605725 16 H 2.770741 3.524917 2.460888 3.876271 4.448458 6 7 8 9 10 6 H 0.000000 7 C 3.460903 0.000000 8 H 3.805738 1.077373 0.000000 9 C 2.133629 3.096249 3.553464 0.000000 10 H 3.069732 2.839991 3.238793 1.075197 0.000000 11 C 2.621271 4.334799 4.861283 1.316326 2.074049 12 H 2.431347 4.929797 5.460643 2.094717 3.044123 13 H 3.692816 5.002336 5.544626 2.091624 2.418959 14 C 4.495581 1.316460 2.072516 3.709142 3.206134 15 H 5.433616 2.092281 2.415670 4.500013 3.815743 16 H 4.666420 2.092901 3.042436 3.827018 3.419923 11 12 13 14 15 11 C 0.000000 12 H 1.074878 0.000000 13 H 1.073536 1.823801 0.000000 14 C 4.825420 5.541845 5.280329 0.000000 15 H 5.639106 6.438974 5.992203 1.073458 0.000000 16 H 4.735404 5.409705 5.108890 1.074682 1.824723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.657717 0.916076 0.481533 2 1 0 1.007924 1.935957 0.616033 3 1 0 0.512431 0.483793 1.464824 4 6 0 -0.706174 0.959830 -0.261556 5 1 0 -0.541614 1.333311 -1.269216 6 1 0 -1.366730 1.657559 0.241491 7 6 0 1.695038 0.133619 -0.288638 8 1 0 1.944420 0.530763 -1.258596 9 6 0 -1.354664 -0.400178 -0.322376 10 1 0 -0.776145 -1.167115 -0.805256 11 6 0 -2.534695 -0.688437 0.184720 12 1 0 -3.137999 0.050704 0.679751 13 1 0 -2.949757 -1.676741 0.125904 14 6 0 2.282487 -0.965810 0.134711 15 1 0 3.010658 -1.484259 -0.459671 16 1 0 2.058555 -1.394568 1.094379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9978064 1.9279406 1.6587666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5967042387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692653919 A.U. after 10 cycles Convg = 0.6701D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144425 0.000011098 -0.000203233 2 1 -0.000187763 0.000194800 0.000057692 3 1 -0.000181940 0.000300365 -0.000093715 4 6 -0.000081973 -0.000127123 0.000231821 5 1 0.000017226 0.000050418 0.000039430 6 1 -0.000002831 0.000171520 0.000135299 7 6 -0.000070832 -0.000605279 0.000009792 8 1 0.000096342 -0.000066423 0.000144339 9 6 0.000288888 0.000398428 -0.000201029 10 1 0.000012715 -0.000139075 -0.000155169 11 6 -0.000012757 -0.000106647 -0.000093207 12 1 -0.000042258 0.000084786 0.000121676 13 1 -0.000097394 0.000091149 0.000030541 14 6 0.000274576 -0.000211072 -0.000413932 15 1 -0.000046583 0.000018003 0.000212480 16 1 -0.000109842 -0.000064949 0.000177214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605279 RMS 0.000181499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000925152 RMS 0.000175469 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 8.18D-01 RLast= 2.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00294 0.00392 0.01309 0.01565 Eigenvalues --- 0.02677 0.02722 0.03008 0.03209 0.04018 Eigenvalues --- 0.04243 0.05227 0.05446 0.09186 0.09264 Eigenvalues --- 0.12544 0.12686 0.14562 0.15993 0.16005 Eigenvalues --- 0.16030 0.16042 0.16185 0.20625 0.21608 Eigenvalues --- 0.22201 0.24279 0.27851 0.29784 0.32518 Eigenvalues --- 0.36621 0.37215 0.37220 0.37227 0.37230 Eigenvalues --- 0.37230 0.37235 0.37256 0.37392 0.37656 Eigenvalues --- 0.53938 0.616581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10016195D-05. Quartic linear search produced a step of -0.14222. Iteration 1 RMS(Cart)= 0.00575486 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 0.00003 0.00015 -0.00025 -0.00009 2.05345 R2 2.04827 -0.00017 -0.00005 -0.00043 -0.00047 2.04780 R3 2.93626 -0.00040 0.00007 -0.00092 -0.00084 2.93541 R4 2.85432 -0.00093 -0.00048 -0.00185 -0.00233 2.85199 R5 2.05446 0.00000 0.00000 -0.00013 -0.00013 2.05433 R6 2.04947 -0.00011 -0.00007 -0.00022 -0.00029 2.04918 R7 2.84958 0.00033 -0.00002 0.00097 0.00095 2.85053 R8 2.03594 -0.00006 0.00001 -0.00019 -0.00018 2.03576 R9 2.48775 -0.00012 0.00000 0.00002 0.00003 2.48777 R10 2.03183 -0.00006 -0.00001 -0.00019 -0.00021 2.03162 R11 2.48750 -0.00014 0.00003 -0.00006 -0.00002 2.48747 R12 2.03122 -0.00004 0.00001 -0.00014 -0.00013 2.03109 R13 2.02869 -0.00003 -0.00001 -0.00007 -0.00008 2.02861 R14 2.02854 0.00000 0.00002 -0.00006 -0.00004 2.02850 R15 2.03085 -0.00015 -0.00006 -0.00028 -0.00034 2.03051 A1 1.88096 0.00007 0.00013 0.00184 0.00197 1.88293 A2 1.89193 0.00016 0.00021 0.00073 0.00094 1.89287 A3 1.90495 -0.00009 0.00031 -0.00159 -0.00128 1.90367 A4 1.90437 0.00018 -0.00012 0.00136 0.00123 1.90561 A5 1.92625 -0.00010 0.00000 -0.00139 -0.00139 1.92486 A6 1.95364 -0.00022 -0.00051 -0.00080 -0.00131 1.95233 A7 1.89660 0.00000 -0.00005 -0.00039 -0.00044 1.89616 A8 1.90807 -0.00006 0.00019 -0.00087 -0.00068 1.90739 A9 1.95129 -0.00019 -0.00077 0.00014 -0.00063 1.95067 A10 1.87664 -0.00001 0.00007 0.00028 0.00035 1.87699 A11 1.91510 0.00009 0.00049 -0.00021 0.00028 1.91538 A12 1.91454 0.00018 0.00010 0.00103 0.00114 1.91567 A13 2.01205 0.00006 -0.00040 0.00078 0.00038 2.01243 A14 2.18354 -0.00034 0.00033 -0.00191 -0.00157 2.18197 A15 2.08757 0.00028 0.00007 0.00114 0.00121 2.08878 A16 2.01534 0.00027 -0.00002 0.00148 0.00145 2.01679 A17 2.17425 -0.00015 0.00007 -0.00096 -0.00089 2.17336 A18 2.09342 -0.00012 -0.00006 -0.00041 -0.00048 2.09294 A19 2.12939 -0.00012 -0.00005 -0.00068 -0.00072 2.12867 A20 2.12597 -0.00006 -0.00002 -0.00042 -0.00045 2.12553 A21 2.02782 0.00018 0.00007 0.00110 0.00117 2.02899 A22 2.12702 -0.00009 0.00002 -0.00055 -0.00053 2.12649 A23 2.12630 -0.00008 -0.00008 -0.00053 -0.00061 2.12569 A24 2.02986 0.00017 0.00005 0.00109 0.00113 2.03099 D1 1.16180 -0.00013 0.00201 0.00060 0.00261 1.16441 D2 -0.88166 -0.00009 0.00185 0.00097 0.00282 -0.87884 D3 -3.00506 -0.00014 0.00210 0.00016 0.00226 -3.00280 D4 -3.07743 0.00015 0.00222 0.00395 0.00617 -3.07126 D5 1.16229 0.00019 0.00207 0.00432 0.00639 1.16868 D6 -0.96111 0.00014 0.00231 0.00351 0.00583 -0.95528 D7 -0.94021 0.00000 0.00180 0.00260 0.00440 -0.93581 D8 -2.98367 0.00005 0.00164 0.00297 0.00461 -2.97906 D9 1.17611 -0.00001 0.00189 0.00216 0.00405 1.18016 D10 -1.01707 0.00007 0.01217 -0.00084 0.01133 -1.00575 D11 2.13241 -0.00001 0.00983 -0.00185 0.00798 2.14038 D12 -3.08114 0.00009 0.01182 -0.00129 0.01053 -3.07062 D13 0.06834 0.00001 0.00948 -0.00230 0.00718 0.07551 D14 1.07734 0.00008 0.01232 -0.00150 0.01082 1.08817 D15 -2.05636 0.00000 0.00998 -0.00251 0.00747 -2.04889 D16 -1.02195 -0.00003 -0.00521 0.00631 0.00110 -1.02085 D17 2.09967 0.00005 -0.00553 0.01228 0.00676 2.10643 D18 1.08363 -0.00009 -0.00545 0.00577 0.00032 1.08395 D19 -2.07794 -0.00001 -0.00576 0.01174 0.00598 -2.07196 D20 3.14156 0.00005 -0.00501 0.00660 0.00159 -3.14003 D21 -0.02000 0.00013 -0.00533 0.01257 0.00725 -0.01275 D22 3.13545 0.00020 0.00242 0.00266 0.00509 3.14053 D23 -0.00490 -0.00004 0.00073 -0.00171 -0.00099 -0.00589 D24 0.00205 0.00011 -0.00001 0.00162 0.00161 0.00366 D25 -3.13830 -0.00013 -0.00171 -0.00276 -0.00447 3.14042 D26 0.01399 -0.00005 -0.00053 -0.00232 -0.00285 0.01115 D27 -3.12884 -0.00009 0.00050 -0.00513 -0.00462 -3.13346 D28 3.13478 0.00004 -0.00086 0.00392 0.00306 3.13783 D29 -0.00806 0.00000 0.00017 0.00111 0.00128 -0.00678 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.023192 0.001800 NO RMS Displacement 0.005753 0.001200 NO Predicted change in Energy=-7.423594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221227 -0.113978 0.204308 2 1 0 -0.272071 -0.295490 1.274474 3 1 0 0.818336 -0.177481 -0.094975 4 6 0 -1.030072 -1.223797 -0.521623 5 1 0 -2.081571 -1.107520 -0.271359 6 1 0 -0.712787 -2.194614 -0.157306 7 6 0 -0.767045 1.262171 -0.088956 8 1 0 -1.777894 1.436361 0.240246 9 6 0 -0.852089 -1.157561 -2.018057 10 1 0 -1.138625 -0.229291 -2.478517 11 6 0 -0.368119 -2.134430 -2.755743 12 1 0 -0.068274 -3.074445 -2.329508 13 1 0 -0.253487 -2.036892 -3.818631 14 6 0 -0.107247 2.221365 -0.703541 15 1 0 -0.546711 3.183418 -0.886833 16 1 0 0.902345 2.085002 -1.045128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086640 0.000000 3 H 1.083649 1.754510 0.000000 4 C 1.553353 2.159232 2.166430 0.000000 5 H 2.162005 2.514613 3.050499 1.087107 0.000000 6 H 2.168281 2.418862 2.533189 1.084381 1.751671 7 C 1.509208 2.128438 2.141511 2.537010 2.716005 8 H 2.197283 2.517228 3.075268 2.866378 2.612525 9 C 2.534948 3.452585 2.729308 1.508436 2.136605 10 H 2.837687 3.852303 3.084421 2.197785 2.555774 11 C 3.586880 4.430978 3.509559 2.501745 3.187887 12 H 3.899741 4.555524 3.764520 2.760145 3.486851 13 H 4.459000 5.382615 4.297886 3.483457 4.097409 14 C 2.508188 3.205350 2.642257 3.571252 3.894382 15 H 3.488459 4.104811 3.712955 4.448658 4.598559 16 H 2.767493 3.525131 2.455336 3.867356 4.437867 6 7 8 9 10 6 H 0.000000 7 C 3.457886 0.000000 8 H 3.804797 1.077279 0.000000 9 C 2.134777 3.095766 3.561668 0.000000 10 H 3.071132 2.841221 3.251882 1.075087 0.000000 11 C 2.621887 4.336795 4.869698 1.316313 2.073665 12 H 2.430629 4.930983 5.465693 2.094232 3.043477 13 H 3.693390 5.005801 5.555339 2.091319 2.418015 14 C 4.490648 1.316473 2.073168 3.701336 3.196873 15 H 5.429826 2.091971 2.416263 4.496335 3.811877 16 H 4.659612 2.092410 3.042466 3.812984 3.402369 11 12 13 14 15 11 C 0.000000 12 H 1.074808 0.000000 13 H 1.073492 1.824365 0.000000 14 C 4.822089 5.539936 5.278061 0.000000 15 H 5.639523 6.439802 5.994419 1.073438 0.000000 16 H 4.726932 5.404777 5.100811 1.074501 1.825195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.659320 0.916062 0.482036 2 1 0 1.010197 1.935756 0.615809 3 1 0 0.514995 0.482207 1.464500 4 6 0 -0.703405 0.958652 -0.262324 5 1 0 -0.536945 1.328096 -1.271088 6 1 0 -1.362884 1.659321 0.237708 7 6 0 1.695984 0.134817 -0.287829 8 1 0 1.953138 0.537870 -1.253205 9 6 0 -1.352785 -0.401687 -0.318545 10 1 0 -0.775021 -1.171964 -0.796745 11 6 0 -2.536650 -0.684507 0.182609 12 1 0 -3.140399 0.058958 0.670419 13 1 0 -2.954269 -1.671702 0.124088 14 6 0 2.276791 -0.968951 0.133433 15 1 0 3.008874 -1.484944 -0.458238 16 1 0 2.046783 -1.399920 1.090468 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0053101 1.9302736 1.6599730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641588632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692660583 A.U. after 10 cycles Convg = 0.2760D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084420 -0.000036206 -0.000110069 2 1 0.000001640 0.000003556 0.000052794 3 1 -0.000019938 0.000009859 0.000011593 4 6 0.000210733 0.000047243 0.000082245 5 1 -0.000031409 -0.000005361 -0.000021615 6 1 -0.000038194 -0.000017706 -0.000050317 7 6 0.000089562 0.000046693 0.000070562 8 1 0.000006241 -0.000011166 -0.000035058 9 6 -0.000194688 -0.000113772 -0.000016071 10 1 0.000098673 0.000023597 0.000015210 11 6 -0.000073941 -0.000032111 -0.000037376 12 1 0.000040828 0.000022934 0.000020542 13 1 0.000046453 0.000036020 0.000013776 14 6 0.000021505 0.000068173 0.000086047 15 1 -0.000023552 -0.000003406 -0.000052693 16 1 -0.000049494 -0.000038347 -0.000029570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210733 RMS 0.000063931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083072 RMS 0.000030822 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 8.98D-01 RLast= 3.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00203 0.00265 0.00380 0.01463 0.01583 Eigenvalues --- 0.02692 0.02851 0.03098 0.03328 0.04045 Eigenvalues --- 0.04252 0.05225 0.05456 0.09077 0.09433 Eigenvalues --- 0.12520 0.12701 0.14451 0.15993 0.16003 Eigenvalues --- 0.16017 0.16035 0.16182 0.20834 0.21578 Eigenvalues --- 0.22280 0.24085 0.27869 0.29671 0.32735 Eigenvalues --- 0.36507 0.37183 0.37217 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.37238 0.37365 0.37773 Eigenvalues --- 0.53937 0.615291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57709602D-06. Quartic linear search produced a step of -0.09408. Iteration 1 RMS(Cart)= 0.00311403 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05345 0.00005 0.00001 0.00009 0.00009 2.05355 R2 2.04780 -0.00002 0.00004 -0.00017 -0.00012 2.04768 R3 2.93541 -0.00001 0.00008 -0.00025 -0.00017 2.93525 R4 2.85199 0.00003 0.00022 -0.00045 -0.00023 2.85176 R5 2.05433 0.00002 0.00001 0.00003 0.00004 2.05438 R6 2.04918 -0.00001 0.00003 -0.00009 -0.00007 2.04912 R7 2.85053 -0.00001 -0.00009 0.00011 0.00003 2.85056 R8 2.03576 -0.00002 0.00002 -0.00007 -0.00006 2.03571 R9 2.48777 -0.00001 0.00000 0.00002 0.00002 2.48779 R10 2.03162 -0.00001 0.00002 -0.00006 -0.00005 2.03157 R11 2.48747 -0.00001 0.00000 0.00000 0.00001 2.48748 R12 2.03109 0.00000 0.00001 -0.00003 -0.00002 2.03107 R13 2.02861 -0.00001 0.00001 -0.00003 -0.00002 2.02858 R14 2.02850 0.00002 0.00000 0.00003 0.00003 2.02854 R15 2.03051 -0.00003 0.00003 -0.00015 -0.00012 2.03040 A1 1.88293 0.00000 -0.00019 0.00037 0.00018 1.88311 A2 1.89287 0.00000 -0.00009 0.00028 0.00019 1.89306 A3 1.90367 -0.00003 0.00012 -0.00031 -0.00019 1.90348 A4 1.90561 -0.00002 -0.00012 0.00024 0.00013 1.90573 A5 1.92486 -0.00002 0.00013 -0.00040 -0.00027 1.92459 A6 1.95233 0.00006 0.00012 -0.00015 -0.00002 1.95231 A7 1.89616 -0.00001 0.00004 -0.00016 -0.00011 1.89604 A8 1.90739 0.00006 0.00006 0.00047 0.00053 1.90793 A9 1.95067 0.00003 0.00006 -0.00007 -0.00001 1.95066 A10 1.87699 -0.00001 -0.00003 -0.00003 -0.00006 1.87692 A11 1.91538 -0.00002 -0.00003 -0.00031 -0.00033 1.91505 A12 1.91567 -0.00005 -0.00011 0.00010 -0.00001 1.91566 A13 2.01243 -0.00002 -0.00004 -0.00004 -0.00008 2.01235 A14 2.18197 0.00005 0.00015 -0.00014 0.00001 2.18198 A15 2.08878 -0.00003 -0.00011 0.00017 0.00005 2.08883 A16 2.01679 -0.00001 -0.00014 0.00022 0.00008 2.01687 A17 2.17336 0.00003 0.00008 -0.00010 -0.00002 2.17334 A18 2.09294 -0.00002 0.00004 -0.00015 -0.00010 2.09284 A19 2.12867 -0.00001 0.00007 -0.00019 -0.00012 2.12855 A20 2.12553 -0.00001 0.00004 -0.00016 -0.00012 2.12541 A21 2.02899 0.00002 -0.00011 0.00035 0.00024 2.02923 A22 2.12649 0.00002 0.00005 0.00001 0.00006 2.12655 A23 2.12569 -0.00004 0.00006 -0.00032 -0.00027 2.12543 A24 2.03099 0.00002 -0.00011 0.00032 0.00021 2.03121 D1 1.16441 0.00002 -0.00025 0.00118 0.00093 1.16534 D2 -0.87884 0.00000 -0.00027 0.00104 0.00077 -0.87806 D3 -3.00280 0.00000 -0.00021 0.00064 0.00043 -3.00237 D4 -3.07126 0.00001 -0.00058 0.00190 0.00132 -3.06993 D5 1.16868 -0.00001 -0.00060 0.00177 0.00117 1.16985 D6 -0.95528 0.00000 -0.00055 0.00137 0.00082 -0.95446 D7 -0.93581 0.00002 -0.00041 0.00147 0.00106 -0.93476 D8 -2.97906 0.00000 -0.00043 0.00133 0.00090 -2.97816 D9 1.18016 0.00000 -0.00038 0.00094 0.00056 1.18072 D10 -1.00575 -0.00002 -0.00107 0.00385 0.00278 -1.00296 D11 2.14038 0.00001 -0.00075 0.00566 0.00491 2.14530 D12 -3.07062 0.00000 -0.00099 0.00383 0.00284 -3.06778 D13 0.07551 0.00003 -0.00068 0.00564 0.00497 0.08048 D14 1.08817 0.00000 -0.00102 0.00390 0.00288 1.09104 D15 -2.04889 0.00003 -0.00070 0.00571 0.00501 -2.04388 D16 -1.02085 0.00006 -0.00010 0.00510 0.00500 -1.01585 D17 2.10643 0.00000 -0.00064 0.00230 0.00166 2.10809 D18 1.08395 0.00006 -0.00003 0.00465 0.00462 1.08857 D19 -2.07196 -0.00001 -0.00056 0.00185 0.00129 -2.07067 D20 -3.14003 0.00001 -0.00015 0.00449 0.00434 -3.13569 D21 -0.01275 -0.00006 -0.00068 0.00169 0.00100 -0.01175 D22 3.14053 -0.00006 -0.00048 -0.00188 -0.00236 3.13817 D23 -0.00589 0.00003 0.00009 -0.00010 -0.00001 -0.00590 D24 0.00366 -0.00003 -0.00015 0.00001 -0.00014 0.00352 D25 3.14042 0.00006 0.00042 0.00179 0.00221 -3.14055 D26 0.01115 -0.00001 0.00027 0.00001 0.00028 0.01142 D27 -3.13346 0.00008 0.00043 0.00255 0.00298 -3.13048 D28 3.13783 -0.00008 -0.00029 -0.00290 -0.00319 3.13464 D29 -0.00678 0.00002 -0.00012 -0.00037 -0.00049 -0.00726 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011641 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-8.603417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221200 -0.114350 0.205454 2 1 0 -0.272262 -0.296476 1.275556 3 1 0 0.818333 -0.177439 -0.093789 4 6 0 -1.029973 -1.223448 -0.521471 5 1 0 -2.081633 -1.106505 -0.272098 6 1 0 -0.713889 -2.194774 -0.157573 7 6 0 -0.766801 1.261964 -0.086819 8 1 0 -1.776711 1.436809 0.244813 9 6 0 -0.851071 -1.156507 -2.017778 10 1 0 -1.132465 -0.226269 -2.477382 11 6 0 -0.368675 -2.133839 -2.755886 12 1 0 -0.071219 -3.074789 -2.330065 13 1 0 -0.250814 -2.034712 -3.818261 14 6 0 -0.108694 2.219843 -0.705278 15 1 0 -0.548658 3.181497 -0.889557 16 1 0 0.899191 2.081813 -1.051015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086690 0.000000 3 H 1.083585 1.754615 0.000000 4 C 1.553265 2.159331 2.166399 0.000000 5 H 2.161860 2.514996 3.050371 1.087130 0.000000 6 H 2.168569 2.419179 2.534051 1.084345 1.751619 7 C 1.509088 2.128231 2.141163 2.536820 2.715282 8 H 2.197103 2.515964 3.074850 2.867365 2.613163 9 C 2.534874 3.452639 2.728959 1.508450 2.136395 10 H 2.835585 3.850899 3.080505 2.197830 2.557149 11 C 3.587425 4.431447 3.510449 2.501747 3.187294 12 H 3.900711 4.556308 3.766546 2.760015 3.485848 13 H 4.458582 5.382276 4.297003 3.483398 4.097407 14 C 2.508096 3.206605 2.642018 3.569144 3.891622 15 H 3.488393 4.106142 3.712729 4.446424 4.595457 16 H 2.767151 3.527250 2.455003 3.863528 4.433667 6 7 8 9 10 6 H 0.000000 7 C 3.457867 0.000000 8 H 3.805246 1.077250 0.000000 9 C 2.134755 3.095917 3.563905 0.000000 10 H 3.071112 2.839602 3.254417 1.075063 0.000000 11 C 2.621854 4.337500 4.871990 1.316316 2.073587 12 H 2.430468 4.931877 5.467469 2.094158 3.043355 13 H 3.693332 5.005794 5.557733 2.091242 2.417795 14 C 4.489441 1.316483 2.073184 3.697772 3.189345 15 H 5.428387 2.092028 2.416370 4.492506 3.804588 16 H 4.657195 2.092214 3.042310 3.805886 3.389601 11 12 13 14 15 11 C 0.000000 12 H 1.074798 0.000000 13 H 1.073480 1.824484 0.000000 14 C 4.819453 5.538453 5.273718 0.000000 15 H 5.636344 6.437711 5.989562 1.073455 0.000000 16 H 4.720783 5.400760 5.091753 1.074439 1.825277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.659740 0.916835 0.482308 2 1 0 1.010460 1.936670 0.615825 3 1 0 0.515323 0.483105 1.464743 4 6 0 -0.702597 0.958673 -0.262622 5 1 0 -0.535537 1.326780 -1.271800 6 1 0 -1.362610 1.659855 0.235907 7 6 0 1.696899 0.135696 -0.286761 8 1 0 1.956296 0.540042 -1.250963 9 6 0 -1.351847 -0.401781 -0.317915 10 1 0 -0.771893 -1.173597 -0.790900 11 6 0 -2.536672 -0.683802 0.181425 12 1 0 -3.141365 0.060581 0.666637 13 1 0 -2.952912 -1.671746 0.126015 14 6 0 2.273992 -0.970656 0.132856 15 1 0 3.005161 -1.487677 -0.459078 16 1 0 2.039982 -1.403802 1.087865 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0013733 1.9320080 1.6606273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6860693005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692660977 A.U. after 9 cycles Convg = 0.2688D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011644 -0.000013944 0.000018605 2 1 0.000029673 -0.000033590 0.000003587 3 1 0.000032121 -0.000033574 0.000019298 4 6 -0.000033561 0.000048681 -0.000003321 5 1 -0.000026054 -0.000014147 0.000018361 6 1 -0.000005960 -0.000014741 -0.000023482 7 6 -0.000026244 0.000056029 -0.000081799 8 1 0.000010006 0.000027997 0.000025181 9 6 0.000118767 -0.000033817 0.000008528 10 1 -0.000054039 -0.000012414 0.000010030 11 6 0.000062128 0.000040281 0.000011160 12 1 -0.000034669 -0.000023433 -0.000014171 13 1 -0.000034719 -0.000019433 -0.000008001 14 6 -0.000070866 0.000004585 -0.000020133 15 1 0.000015651 0.000007563 0.000014793 16 1 0.000029411 0.000013956 0.000021365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118767 RMS 0.000034756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123504 RMS 0.000025966 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 4.58D-01 RLast= 1.44D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00251 0.00366 0.01511 0.01708 Eigenvalues --- 0.02690 0.02998 0.03211 0.03808 0.04159 Eigenvalues --- 0.04616 0.05300 0.05556 0.09111 0.09446 Eigenvalues --- 0.12453 0.12682 0.14525 0.15990 0.15995 Eigenvalues --- 0.16030 0.16033 0.16252 0.20800 0.21554 Eigenvalues --- 0.22317 0.23945 0.27916 0.30019 0.34001 Eigenvalues --- 0.36673 0.37107 0.37217 0.37227 0.37230 Eigenvalues --- 0.37233 0.37233 0.37287 0.37331 0.37996 Eigenvalues --- 0.53938 0.614361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48481970D-07. Quartic linear search produced a step of -0.35134. Iteration 1 RMS(Cart)= 0.00115740 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05355 0.00001 -0.00003 0.00006 0.00002 2.05357 R2 2.04768 0.00003 0.00004 0.00001 0.00005 2.04773 R3 2.93525 0.00003 0.00006 -0.00006 -0.00001 2.93524 R4 2.85176 0.00012 0.00008 0.00022 0.00030 2.85207 R5 2.05438 0.00003 -0.00002 0.00007 0.00006 2.05443 R6 2.04912 0.00000 0.00002 -0.00002 0.00001 2.04912 R7 2.85056 0.00000 -0.00001 -0.00003 -0.00003 2.85052 R8 2.03571 0.00000 0.00002 -0.00001 0.00001 2.03572 R9 2.48779 0.00000 -0.00001 0.00000 0.00000 2.48779 R10 2.03157 0.00000 0.00002 0.00000 0.00001 2.03159 R11 2.48748 0.00001 0.00000 0.00001 0.00001 2.48748 R12 2.03107 0.00001 0.00001 0.00001 0.00001 2.03109 R13 2.02858 0.00000 0.00001 -0.00001 0.00000 2.02859 R14 2.02854 0.00000 -0.00001 0.00001 0.00000 2.02853 R15 2.03040 0.00002 0.00004 -0.00001 0.00003 2.03043 A1 1.88311 -0.00001 -0.00006 -0.00020 -0.00026 1.88285 A2 1.89306 -0.00002 -0.00007 -0.00009 -0.00015 1.89291 A3 1.90348 0.00001 0.00007 0.00006 0.00012 1.90361 A4 1.90573 -0.00001 -0.00004 0.00000 -0.00005 1.90569 A5 1.92459 0.00002 0.00010 0.00009 0.00019 1.92478 A6 1.95231 0.00002 0.00001 0.00013 0.00014 1.95245 A7 1.89604 -0.00001 0.00004 0.00005 0.00009 1.89613 A8 1.90793 0.00001 -0.00019 0.00027 0.00008 1.90801 A9 1.95066 0.00003 0.00000 0.00008 0.00008 1.95074 A10 1.87692 0.00000 0.00002 -0.00013 -0.00010 1.87682 A11 1.91505 0.00001 0.00012 -0.00005 0.00006 1.91512 A12 1.91566 -0.00004 0.00000 -0.00022 -0.00022 1.91545 A13 2.01235 -0.00001 0.00003 -0.00003 0.00000 2.01235 A14 2.18198 0.00005 0.00000 0.00017 0.00016 2.18214 A15 2.08883 -0.00004 -0.00002 -0.00014 -0.00015 2.08868 A16 2.01687 -0.00004 -0.00003 -0.00012 -0.00015 2.01673 A17 2.17334 0.00003 0.00001 0.00013 0.00013 2.17347 A18 2.09284 0.00000 0.00004 -0.00001 0.00003 2.09287 A19 2.12855 0.00001 0.00004 0.00002 0.00006 2.12861 A20 2.12541 0.00000 0.00004 -0.00004 0.00000 2.12541 A21 2.02923 -0.00001 -0.00009 0.00002 -0.00006 2.02917 A22 2.12655 0.00001 -0.00002 0.00006 0.00004 2.12659 A23 2.12543 0.00000 0.00009 -0.00007 0.00002 2.12545 A24 2.03121 -0.00001 -0.00008 0.00001 -0.00006 2.03114 D1 1.16534 0.00001 -0.00033 0.00072 0.00039 1.16574 D2 -0.87806 0.00001 -0.00027 0.00069 0.00042 -0.87764 D3 -3.00237 0.00004 -0.00015 0.00074 0.00059 -3.00178 D4 -3.06993 -0.00003 -0.00047 0.00043 -0.00004 -3.06997 D5 1.16985 -0.00002 -0.00041 0.00040 -0.00001 1.16984 D6 -0.95446 0.00000 -0.00029 0.00045 0.00016 -0.95430 D7 -0.93476 0.00000 -0.00037 0.00063 0.00026 -0.93450 D8 -2.97816 0.00000 -0.00032 0.00060 0.00029 -2.97788 D9 1.18072 0.00002 -0.00020 0.00064 0.00045 1.18117 D10 -1.00296 0.00001 -0.00098 0.00039 -0.00059 -1.00355 D11 2.14530 -0.00001 -0.00173 0.00026 -0.00147 2.14383 D12 -3.06778 0.00001 -0.00100 0.00054 -0.00045 -3.06823 D13 0.08048 -0.00001 -0.00174 0.00042 -0.00133 0.07915 D14 1.09104 0.00000 -0.00101 0.00040 -0.00062 1.09043 D15 -2.04388 -0.00002 -0.00176 0.00027 -0.00149 -2.04537 D16 -1.01585 -0.00002 -0.00176 0.00126 -0.00049 -1.01634 D17 2.10809 0.00001 -0.00058 0.00141 0.00082 2.10891 D18 1.08857 -0.00001 -0.00162 0.00134 -0.00028 1.08829 D19 -2.07067 0.00003 -0.00045 0.00149 0.00103 -2.06964 D20 -3.13569 -0.00003 -0.00152 0.00103 -0.00050 -3.13619 D21 -0.01175 0.00001 -0.00035 0.00117 0.00082 -0.01093 D22 3.13817 0.00003 0.00083 -0.00012 0.00071 3.13888 D23 -0.00590 -0.00002 0.00000 0.00006 0.00006 -0.00583 D24 0.00352 0.00000 0.00005 -0.00026 -0.00020 0.00331 D25 -3.14055 -0.00004 -0.00078 -0.00007 -0.00085 -3.14140 D26 0.01142 0.00002 -0.00010 0.00018 0.00008 0.01150 D27 -3.13048 -0.00005 -0.00105 -0.00026 -0.00130 -3.13179 D28 3.13464 0.00006 0.00112 0.00033 0.00145 3.13609 D29 -0.00726 -0.00002 0.00017 -0.00011 0.00006 -0.00720 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003753 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-2.382615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221075 -0.114062 0.204995 2 1 0 -0.271952 -0.296332 1.275094 3 1 0 0.818510 -0.177141 -0.094167 4 6 0 -1.029646 -1.223419 -0.521752 5 1 0 -2.081390 -1.106634 -0.272529 6 1 0 -0.713535 -2.194665 -0.157652 7 6 0 -0.766969 1.262321 -0.087240 8 1 0 -1.777076 1.436822 0.243988 9 6 0 -0.850509 -1.157038 -2.018037 10 1 0 -1.132349 -0.227085 -2.477962 11 6 0 -0.368804 -2.134857 -2.755958 12 1 0 -0.072147 -3.076021 -2.330035 13 1 0 -0.251888 -2.036408 -3.818502 14 6 0 -0.108681 2.220949 -0.704341 15 1 0 -0.548717 3.182684 -0.888021 16 1 0 0.899690 2.083707 -1.049028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083611 1.754477 0.000000 4 C 1.553262 2.159224 2.166381 0.000000 5 H 2.161944 2.515113 3.050441 1.087159 0.000000 6 H 2.168626 2.418972 2.534087 1.084350 1.751581 7 C 1.509249 2.128473 2.141458 2.537066 2.715508 8 H 2.197249 2.516427 3.075109 2.867384 2.613153 9 C 2.534928 3.452572 2.728937 1.508431 2.136447 10 H 2.835746 3.851040 3.080717 2.197723 2.556994 11 C 3.587851 4.431583 3.511053 2.501821 3.187100 12 H 3.901507 4.556704 3.767742 2.760222 3.485523 13 H 4.459248 5.382656 4.298057 3.483449 4.097008 14 C 2.508346 3.206482 2.642505 3.570040 3.892410 15 H 3.488634 4.105998 3.713211 4.447380 4.596321 16 H 2.767468 3.526880 2.455562 3.864899 4.434870 6 7 8 9 10 6 H 0.000000 7 C 3.458116 0.000000 8 H 3.805277 1.077255 0.000000 9 C 2.134587 3.096491 3.564182 0.000000 10 H 3.070930 2.840314 3.254731 1.075071 0.000000 11 C 2.621757 4.338365 4.872350 1.316319 2.073614 12 H 2.430517 4.932963 5.467918 2.094203 3.043410 13 H 3.693235 5.006919 5.558179 2.091247 2.417831 14 C 4.490252 1.316482 2.073096 3.699581 3.191629 15 H 5.429225 2.092051 2.416266 4.494575 3.807238 16 H 4.658489 2.092239 3.042274 3.808492 3.392756 11 12 13 14 15 11 C 0.000000 12 H 1.074805 0.000000 13 H 1.073481 1.824455 0.000000 14 C 4.821808 5.540948 5.276703 0.000000 15 H 5.638953 6.440335 5.992891 1.073454 0.000000 16 H 4.724295 5.404465 5.096221 1.074456 1.825255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.659639 0.916527 0.482135 2 1 0 1.010082 1.936463 0.615716 3 1 0 0.515339 0.482961 1.464689 4 6 0 -0.702835 0.958288 -0.262542 5 1 0 -0.536048 1.326244 -1.271851 6 1 0 -1.362790 1.659566 0.235938 7 6 0 1.696984 0.135505 -0.287120 8 1 0 1.955812 0.539609 -1.251581 9 6 0 -1.352342 -0.402044 -0.317342 10 1 0 -0.772694 -1.173892 -0.790667 11 6 0 -2.537496 -0.683660 0.181456 12 1 0 -3.142486 0.061039 0.665829 13 1 0 -2.954307 -1.671323 0.125321 14 6 0 2.275564 -0.969908 0.132919 15 1 0 3.007168 -1.486399 -0.458939 16 1 0 2.042840 -1.402513 1.088507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060680 1.9305772 1.6598024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6677707863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661219 A.U. after 8 cycles Convg = 0.3265D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014492 -0.000001202 0.000006863 2 1 0.000007182 0.000004481 0.000003656 3 1 0.000011554 -0.000003322 0.000001403 4 6 0.000000339 0.000022864 -0.000003900 5 1 -0.000006195 -0.000001644 -0.000000198 6 1 0.000002879 -0.000005666 0.000001327 7 6 0.000004808 0.000008371 -0.000004675 8 1 -0.000000178 -0.000000816 0.000001708 9 6 0.000003900 -0.000029266 -0.000015949 10 1 0.000003018 0.000004482 0.000002457 11 6 -0.000018986 0.000006842 0.000004351 12 1 0.000007592 0.000001465 -0.000000679 13 1 0.000003890 0.000000665 -0.000000697 14 6 -0.000016196 -0.000008164 -0.000000105 15 1 0.000002209 -0.000001815 0.000003857 16 1 0.000008675 0.000002724 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029266 RMS 0.000008328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019762 RMS 0.000005114 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 Trust test= 1.01D+00 RLast= 4.08D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00259 0.00363 0.01522 0.01715 Eigenvalues --- 0.02695 0.03038 0.03247 0.03876 0.04160 Eigenvalues --- 0.04664 0.05186 0.05472 0.09120 0.09476 Eigenvalues --- 0.12633 0.12736 0.14515 0.15987 0.15998 Eigenvalues --- 0.16031 0.16050 0.16255 0.20503 0.21590 Eigenvalues --- 0.22211 0.23920 0.27814 0.30409 0.33593 Eigenvalues --- 0.36520 0.37176 0.37206 0.37219 0.37230 Eigenvalues --- 0.37233 0.37236 0.37265 0.37343 0.37637 Eigenvalues --- 0.53940 0.613931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59170813D-08. Quartic linear search produced a step of 0.01364. Iteration 1 RMS(Cart)= 0.00032681 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R2 2.04773 0.00001 0.00000 0.00003 0.00003 2.04776 R3 2.93524 0.00001 0.00000 -0.00001 -0.00001 2.93523 R4 2.85207 0.00000 0.00000 0.00000 0.00001 2.85207 R5 2.05443 0.00001 0.00000 0.00002 0.00002 2.05446 R6 2.04912 0.00001 0.00000 0.00002 0.00002 2.04914 R7 2.85052 0.00001 0.00000 0.00003 0.00003 2.85055 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48779 -0.00001 0.00000 -0.00002 -0.00002 2.48777 R10 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R11 2.48748 -0.00001 0.00000 -0.00003 -0.00003 2.48746 R12 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R13 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R14 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R15 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 A1 1.88285 0.00000 0.00000 -0.00006 -0.00007 1.88278 A2 1.89291 0.00001 0.00000 0.00005 0.00005 1.89296 A3 1.90361 0.00000 0.00000 -0.00003 -0.00003 1.90358 A4 1.90569 0.00000 0.00000 0.00002 0.00002 1.90570 A5 1.92478 0.00000 0.00000 0.00003 0.00003 1.92481 A6 1.95245 0.00000 0.00000 0.00000 0.00000 1.95244 A7 1.89613 0.00000 0.00000 0.00002 0.00002 1.89615 A8 1.90801 -0.00001 0.00000 -0.00003 -0.00003 1.90797 A9 1.95074 0.00002 0.00000 0.00009 0.00009 1.95083 A10 1.87682 0.00000 0.00000 -0.00002 -0.00003 1.87679 A11 1.91512 -0.00001 0.00000 -0.00002 -0.00002 1.91510 A12 1.91545 -0.00001 0.00000 -0.00003 -0.00004 1.91541 A13 2.01235 0.00000 0.00000 -0.00002 -0.00002 2.01233 A14 2.18214 0.00001 0.00000 0.00002 0.00002 2.18217 A15 2.08868 0.00000 0.00000 0.00000 0.00000 2.08867 A16 2.01673 -0.00001 0.00000 -0.00005 -0.00005 2.01668 A17 2.17347 0.00001 0.00000 0.00005 0.00005 2.17353 A18 2.09287 0.00000 0.00000 0.00000 0.00000 2.09287 A19 2.12861 0.00000 0.00000 0.00002 0.00002 2.12863 A20 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 A21 2.02917 0.00000 0.00000 -0.00001 -0.00002 2.02915 A22 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A23 2.12545 0.00000 0.00000 0.00003 0.00003 2.12547 A24 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 D1 1.16574 0.00000 0.00001 0.00007 0.00007 1.16581 D2 -0.87764 0.00000 0.00001 0.00010 0.00011 -0.87753 D3 -3.00178 0.00000 0.00001 0.00011 0.00012 -3.00167 D4 -3.06997 0.00000 0.00000 0.00003 0.00003 -3.06994 D5 1.16984 0.00000 0.00000 0.00006 0.00006 1.16991 D6 -0.95430 0.00000 0.00000 0.00007 0.00007 -0.95423 D7 -0.93450 0.00000 0.00000 0.00007 0.00008 -0.93442 D8 -2.97788 0.00000 0.00000 0.00011 0.00011 -2.97776 D9 1.18117 0.00000 0.00001 0.00012 0.00012 1.18129 D10 -1.00355 0.00000 -0.00001 -0.00039 -0.00039 -1.00395 D11 2.14383 0.00000 -0.00002 -0.00049 -0.00051 2.14332 D12 -3.06823 0.00000 -0.00001 -0.00031 -0.00031 -3.06855 D13 0.07915 0.00000 -0.00002 -0.00041 -0.00043 0.07872 D14 1.09043 0.00000 -0.00001 -0.00035 -0.00036 1.09007 D15 -2.04537 0.00000 -0.00002 -0.00045 -0.00047 -2.04584 D16 -1.01634 0.00000 -0.00001 0.00023 0.00022 -1.01612 D17 2.10891 0.00000 0.00001 0.00016 0.00017 2.10909 D18 1.08829 0.00000 0.00000 0.00030 0.00029 1.08858 D19 -2.06964 0.00000 0.00001 0.00023 0.00025 -2.06940 D20 -3.13619 0.00000 -0.00001 0.00023 0.00023 -3.13596 D21 -0.01093 0.00000 0.00001 0.00017 0.00018 -0.01075 D22 3.13888 0.00000 0.00001 0.00019 0.00020 3.13908 D23 -0.00583 0.00000 0.00000 -0.00007 -0.00007 -0.00590 D24 0.00331 0.00000 0.00000 0.00008 0.00008 0.00339 D25 -3.14140 0.00000 -0.00001 -0.00017 -0.00018 -3.14158 D26 0.01150 -0.00001 0.00000 -0.00018 -0.00018 0.01132 D27 -3.13179 0.00000 -0.00002 0.00013 0.00011 -3.13167 D28 3.13609 -0.00001 0.00002 -0.00025 -0.00024 3.13585 D29 -0.00720 0.00000 0.00000 0.00006 0.00006 -0.00714 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-8.001654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0843 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8793 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4557 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.0685 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1877 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2816 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8669 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3207 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.7691 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5338 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.7281 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.7471 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2991 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.0276 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6725 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5499 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.5308 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.9127 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9603 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7769 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2627 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8448 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7791 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3759 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.7917 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -50.2851 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -171.9895 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -175.8963 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0269 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -54.6775 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -53.543 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -170.6198 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6758 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -57.4994 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 122.8324 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -175.7968 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) 4.535 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 62.4769 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -117.1912 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -58.2321 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 120.8319 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 62.3544 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -118.5817 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -179.6903 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -0.6264 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 179.8444 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) -0.3343 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.1897 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -179.989 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 0.6591 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -179.4382 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.6847 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.4126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221075 -0.114062 0.204995 2 1 0 -0.271952 -0.296332 1.275094 3 1 0 0.818510 -0.177141 -0.094167 4 6 0 -1.029646 -1.223419 -0.521752 5 1 0 -2.081390 -1.106634 -0.272529 6 1 0 -0.713535 -2.194665 -0.157652 7 6 0 -0.766969 1.262321 -0.087240 8 1 0 -1.777076 1.436822 0.243988 9 6 0 -0.850509 -1.157038 -2.018037 10 1 0 -1.132349 -0.227085 -2.477962 11 6 0 -0.368804 -2.134857 -2.755958 12 1 0 -0.072147 -3.076021 -2.330035 13 1 0 -0.251888 -2.036408 -3.818502 14 6 0 -0.108681 2.220949 -0.704341 15 1 0 -0.548717 3.182684 -0.888021 16 1 0 0.899690 2.083707 -1.049028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083611 1.754477 0.000000 4 C 1.553262 2.159224 2.166381 0.000000 5 H 2.161944 2.515113 3.050441 1.087159 0.000000 6 H 2.168626 2.418972 2.534087 1.084350 1.751581 7 C 1.509249 2.128473 2.141458 2.537066 2.715508 8 H 2.197249 2.516427 3.075109 2.867384 2.613153 9 C 2.534928 3.452572 2.728937 1.508431 2.136447 10 H 2.835746 3.851040 3.080717 2.197723 2.556994 11 C 3.587851 4.431583 3.511053 2.501821 3.187100 12 H 3.901507 4.556704 3.767742 2.760222 3.485523 13 H 4.459248 5.382656 4.298057 3.483449 4.097008 14 C 2.508346 3.206482 2.642505 3.570040 3.892410 15 H 3.488634 4.105998 3.713211 4.447380 4.596321 16 H 2.767468 3.526880 2.455562 3.864899 4.434870 6 7 8 9 10 6 H 0.000000 7 C 3.458116 0.000000 8 H 3.805277 1.077255 0.000000 9 C 2.134587 3.096491 3.564182 0.000000 10 H 3.070930 2.840314 3.254731 1.075071 0.000000 11 C 2.621757 4.338365 4.872350 1.316319 2.073614 12 H 2.430517 4.932963 5.467918 2.094203 3.043410 13 H 3.693235 5.006919 5.558179 2.091247 2.417831 14 C 4.490252 1.316482 2.073096 3.699581 3.191629 15 H 5.429225 2.092051 2.416266 4.494575 3.807238 16 H 4.658489 2.092239 3.042274 3.808492 3.392756 11 12 13 14 15 11 C 0.000000 12 H 1.074805 0.000000 13 H 1.073481 1.824455 0.000000 14 C 4.821808 5.540948 5.276703 0.000000 15 H 5.638953 6.440335 5.992891 1.073454 0.000000 16 H 4.724295 5.404465 5.096221 1.074456 1.825255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.659639 0.916527 0.482135 2 1 0 1.010082 1.936463 0.615716 3 1 0 0.515339 0.482961 1.464689 4 6 0 -0.702835 0.958288 -0.262542 5 1 0 -0.536048 1.326244 -1.271851 6 1 0 -1.362790 1.659566 0.235938 7 6 0 1.696984 0.135505 -0.287120 8 1 0 1.955812 0.539609 -1.251581 9 6 0 -1.352342 -0.402044 -0.317342 10 1 0 -0.772694 -1.173892 -0.790667 11 6 0 -2.537496 -0.683660 0.181456 12 1 0 -3.142486 0.061039 0.665829 13 1 0 -2.954307 -1.671323 0.125321 14 6 0 2.275564 -0.969908 0.132919 15 1 0 3.007168 -1.486399 -0.458939 16 1 0 2.042840 -1.402513 1.088507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060680 1.9305772 1.6598024 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11573 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53732 1.59665 1.63882 1.66022 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01319 2.08162 2.33006 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455953 0.386851 0.388732 0.248858 -0.048718 -0.037508 2 H 0.386851 0.503827 -0.021916 -0.044842 -0.000458 -0.002191 3 H 0.388732 -0.021916 0.489412 -0.041346 0.003158 -0.000745 4 C 0.248858 -0.044842 -0.041346 5.462629 0.383745 0.393968 5 H -0.048718 -0.000458 0.003158 0.383745 0.514259 -0.023283 6 H -0.037508 -0.002191 -0.000745 0.393968 -0.023283 0.491657 7 C 0.270170 -0.048688 -0.048858 -0.091473 -0.001453 0.003525 8 H -0.040626 -0.000655 0.002209 0.000039 0.001977 -0.000037 9 C -0.090488 0.004086 -0.000313 0.265660 -0.048369 -0.050605 10 H -0.001726 0.000020 0.000339 -0.039526 -0.000048 0.002172 11 C 0.000540 -0.000026 0.000864 -0.080371 0.000666 0.001972 12 H 0.000012 -0.000001 0.000046 -0.001840 0.000083 0.002396 13 H -0.000070 0.000001 -0.000011 0.002671 -0.000066 0.000058 14 C -0.078907 0.001061 0.001849 0.000613 0.000180 -0.000048 15 H 0.002579 -0.000063 0.000054 -0.000071 0.000000 0.000001 16 H -0.001786 0.000055 0.002248 0.000001 0.000006 0.000000 7 8 9 10 11 12 1 C 0.270170 -0.040626 -0.090488 -0.001726 0.000540 0.000012 2 H -0.048688 -0.000655 0.004086 0.000020 -0.000026 -0.000001 3 H -0.048858 0.002209 -0.000313 0.000339 0.000864 0.000046 4 C -0.091473 0.000039 0.265660 -0.039526 -0.080371 -0.001840 5 H -0.001453 0.001977 -0.048369 -0.000048 0.000666 0.000083 6 H 0.003525 -0.000037 -0.050605 0.002172 0.001972 0.002396 7 C 5.288905 0.397756 -0.000174 0.004260 0.000198 -0.000001 8 H 0.397756 0.460401 0.000154 0.000078 0.000000 0.000000 9 C -0.000174 0.000154 5.290743 0.394987 0.544560 -0.054821 10 H 0.004260 0.000078 0.394987 0.441862 -0.038968 0.002189 11 C 0.000198 0.000000 0.544560 -0.038968 5.195742 0.399798 12 H -0.000001 0.000000 -0.054821 0.002189 0.399798 0.472548 13 H 0.000001 0.000000 -0.051772 -0.001940 0.396778 -0.021971 14 C 0.541971 -0.041057 0.000109 0.001674 0.000054 0.000000 15 H -0.051576 -0.002096 0.000002 0.000035 0.000000 0.000000 16 H -0.054381 0.002299 0.000067 0.000050 0.000004 0.000000 13 14 15 16 1 C -0.000070 -0.078907 0.002579 -0.001786 2 H 0.000001 0.001061 -0.000063 0.000055 3 H -0.000011 0.001849 0.000054 0.002248 4 C 0.002671 0.000613 -0.000071 0.000001 5 H -0.000066 0.000180 0.000000 0.000006 6 H 0.000058 -0.000048 0.000001 0.000000 7 C 0.000001 0.541971 -0.051576 -0.054381 8 H 0.000000 -0.041057 -0.002096 0.002299 9 C -0.051772 0.000109 0.000002 0.000067 10 H -0.001940 0.001674 0.000035 0.000050 11 C 0.396778 0.000054 0.000000 0.000004 12 H -0.021971 0.000000 0.000000 0.000000 13 H 0.467844 0.000000 0.000000 0.000000 14 C 0.000000 5.195656 0.395992 0.399409 15 H 0.000000 0.395992 0.466343 -0.021369 16 H 0.000000 0.399409 -0.021369 0.464950 Mulliken atomic charges: 1 1 C -0.453866 2 H 0.222938 3 H 0.224279 4 C -0.458716 5 H 0.218320 6 H 0.218668 7 C -0.210182 8 H 0.219558 9 C -0.203827 10 H 0.234542 11 C -0.421812 12 H 0.201563 13 H 0.208478 14 C -0.418559 15 H 0.210167 16 H 0.208449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006648 2 H 0.000000 3 H 0.000000 4 C -0.021727 5 H 0.000000 6 H 0.000000 7 C 0.009376 8 H 0.000000 9 C 0.030715 10 H 0.000000 11 C -0.011770 12 H 0.000000 13 H 0.000000 14 C 0.000056 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2968 Z= -0.0519 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0504 YY= -37.4371 ZZ= -39.2185 XY= -0.8896 XZ= -2.1020 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1484 YY= 1.4649 ZZ= -0.3165 XY= -0.8896 XZ= -2.1020 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7506 YYY= -0.4742 ZZZ= -0.0857 XYY= -0.1291 XXY= -4.9244 XXZ= 1.0511 XZZ= 4.0035 YZZ= 0.8147 YYZ= 0.1317 XYZ= -1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7017 YYYY= -212.9339 ZZZZ= -90.0112 XXXY= -11.2114 XXXZ= -30.2924 YYYX= 2.8034 YYYZ= 1.4228 ZZZX= -2.5811 ZZZY= -2.9689 XXYY= -148.5092 XXZZ= -145.8470 YYZZ= -50.9668 XXYZ= 1.3020 YYXZ= 0.0210 ZZXY= -3.3521 N-N= 2.176677707863D+02 E-N=-9.735524117275D+02 KE= 2.312810955830D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,9,B10,4,A9,1,D8,0 H,11,B11,9,A10,4,D9,0 H,11,B12,9,A11,4,D10,0 C,7,B13,1,A12,4,D11,0 H,14,B14,7,A13,1,D12,0 H,14,B15,7,A14,1,D13,0 Variables: B1=1.08670255 B2=1.08361134 B3=1.55326202 B4=1.08715925 B5=1.08434978 B6=1.50924896 B7=1.07725534 B8=1.50843117 B9=1.07507077 B10=1.31631897 B11=1.07480528 B12=1.07348106 B13=1.3164819 B14=1.07345425 B15=1.07445641 A1=107.87933251 A2=109.18773623 A3=108.64025163 A4=109.32065426 A5=111.86692557 A6=115.2991186 A7=111.76907729 A8=115.54989913 A9=124.53081553 A10=121.96032274 A11=121.77693907 A12=125.02759362 A13=121.84480087 A14=121.77911282 D1=-117.67545407 D2=-175.89625475 D3=67.02693446 D4=-170.61982451 D5=62.47692837 D6=67.675786 D7=-58.23206251 D8=120.83185238 D9=0.65907187 D10=-179.43821067 D11=-117.19124443 D12=179.84442106 D13=-0.33428102 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche optimisation||0,1|C,-0.221074684,-0.1140620 063,0.2049954271|H,-0.2719521404,-0.2963323606,1.2750942205|H,0.818509 964,-0.1771410891,-0.0941672673|C,-1.0296464621,-1.2234188638,-0.52175 20853|H,-2.0813901123,-1.1066344111,-0.2725294576|H,-0.7135352366,-2.1 946652139,-0.1576522851|C,-0.7669688616,1.2623211393,-0.0872397517|H,- 1.777076095,1.4368222651,0.2439879673|C,-0.8505093952,-1.1570384356,-2 .0180368694|H,-1.1323486461,-0.2270852964,-2.4779618055|C,-0.368803813 6,-2.1348566068,-2.7559575888|H,-0.0721474946,-3.0760213396,-2.3300346 429|H,-0.2518876965,-2.0364083566,-3.8185017737|C,-0.1086808256,2.2209 487487,-0.7043414952|H,-0.5487170529,3.1826836464,-0.8880208952|H,0.89 96902405,2.08370714,-1.0490284624||Version=IA32W-G03RevE.01|State=1-A| HF=-231.6926612|RMSD=3.265e-009|RMSF=8.328e-006|Thermal=0.|Dipole=-0.0 396162,0.0036223,0.1279305|PG=C01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 21:43:31 2011.