Entering Link 1 = C:\G09W\l1.exe PID= 5016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\hexadiene_gauche_opt4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.43342 1.23434 -0.10262 C -2.1075 1.23434 -0.10262 H -4.027 2.15838 -0.10262 H -4.02703 0.31033 -0.10264 H -1.51389 2.15836 -0.10259 C -1.27517 -0.06135 -0.10264 H -1.50524 -0.63308 0.77205 H -1.50833 -0.63503 -0.97525 C 0.22386 0.29148 -0.10569 H 0.80217 -0.60878 -0.10594 H 0.45389 0.86341 -0.98026 C 0.5595 1.11685 1.15038 H -0.05277 0.79125 1.96524 C 2.04331 0.92003 1.51259 H 2.29533 1.55078 2.33935 H 2.21279 -0.10225 1.77924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 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) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -60.1203 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 59.8797 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 179.8797 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 119.8793 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -120.1207 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -0.1207 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -179.9865 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -59.9865 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0135 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0135 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9865 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9865 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9865 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0135 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -179.9865 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 33.721 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 153.721 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -86.279 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 33.721 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 153.721 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -86.279 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 175.6937 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -64.3063 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -64.3063 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 55.6937 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 -3.433417 1.234342 -0.102618 2 6 0 -2.107501 1.234342 -0.102618 3 1 0 -4.027002 2.158380 -0.102618 4 1 0 -4.027033 0.310328 -0.102640 5 1 0 -1.513885 2.158356 -0.102592 6 6 0 -1.275171 -0.061353 -0.102645 7 1 0 -1.505242 -0.633081 0.772052 8 1 0 -1.508328 -0.635028 -0.975247 9 6 0 0.223863 0.291476 -0.105686 10 1 0 0.802170 -0.608780 -0.105942 11 1 0 0.453887 0.863405 -0.980263 12 6 0 0.559504 1.116851 1.150380 13 1 0 -0.052773 0.791245 1.965241 14 6 0 2.043307 0.920035 1.512587 15 1 0 2.295326 1.550784 2.339353 16 1 0 2.212791 -0.102252 1.779240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 H 2.823150 2.148263 3.862198 2.830996 2.925269 8 H 2.821701 2.148263 3.861131 2.828253 2.926525 9 C 3.776864 2.514809 4.642757 4.250939 2.550494 10 H 4.619233 3.444314 5.565797 4.915890 3.608485 11 H 4.002373 2.732868 4.746113 4.599431 2.513828 12 C 4.186553 2.949021 4.867322 4.822537 2.636971 13 H 3.987622 2.948607 4.683972 4.505791 2.877460 14 C 5.718582 4.465073 6.402424 6.311080 4.098275 15 H 6.235532 5.044626 6.804722 6.890159 4.565340 16 H 6.099798 4.898244 6.898323 6.530474 4.747605 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468930 2.468762 1.070000 0.000000 11 H 2.148263 3.024610 2.468930 1.070000 1.747303 12 C 2.514810 2.732869 3.444314 1.540000 2.148263 13 H 2.548986 2.358405 3.577620 2.148263 2.642120 14 C 3.818951 3.943699 4.606696 2.514809 2.548985 15 H 4.616361 4.655107 5.498375 3.443113 3.587854 16 H 3.963463 3.888441 4.660233 2.768357 2.408387 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.989633 1.070000 0.000000 14 C 2.956985 1.540000 2.148263 0.000000 15 H 3.857880 2.148263 2.496083 1.070000 0.000000 16 H 3.411905 2.148263 2.442481 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.803997 -0.497235 0.107454 2 6 0 1.543213 -0.317079 -0.261355 3 1 0 3.416434 -1.331658 -0.259765 4 1 0 3.320452 0.175872 0.804865 5 1 0 1.026757 -0.990189 -0.958763 6 6 0 0.684456 0.852971 0.253542 7 1 0 0.606586 0.796300 1.319199 8 1 0 1.142650 1.779871 -0.021805 9 6 0 -0.721683 0.770543 -0.369017 10 1 0 -1.318279 1.583634 -0.011447 11 1 0 -0.643793 0.826977 -1.434685 12 6 0 -1.381271 -0.563351 0.027555 13 1 0 -1.064662 -0.839082 1.011746 14 6 0 -2.912949 -0.404840 0.006607 15 1 0 -3.372125 -1.349962 0.208598 16 1 0 -3.208598 0.302182 0.753342 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3669701 1.5755766 1.4497864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9982718985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.502492135 A.U. after 15 cycles Convg = 0.7349D-08 -V/T = 2.0027 ********************************************************************** 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 -- -11.21034 -11.18513 -11.17691 -11.16507 -11.16354 Alpha occ. eigenvalues -- -11.16267 -1.09791 -1.03445 -0.96350 -0.85809 Alpha occ. eigenvalues -- -0.77800 -0.75064 -0.62995 -0.62486 -0.59942 Alpha occ. eigenvalues -- -0.57326 -0.56293 -0.53438 -0.49508 -0.46670 Alpha occ. eigenvalues -- -0.45341 -0.36044 -0.28634 Alpha virt. eigenvalues -- 0.03300 0.18185 0.27429 0.29509 0.30863 Alpha virt. eigenvalues -- 0.31522 0.32696 0.35192 0.36209 0.36834 Alpha virt. eigenvalues -- 0.38286 0.38936 0.44299 0.46320 0.47396 Alpha virt. eigenvalues -- 0.51032 0.57571 0.87515 0.92181 0.93523 Alpha virt. eigenvalues -- 0.98206 0.98899 1.00067 1.00971 1.03095 Alpha virt. eigenvalues -- 1.03451 1.05196 1.08396 1.11698 1.14981 Alpha virt. eigenvalues -- 1.17360 1.19053 1.23748 1.30198 1.34764 Alpha virt. eigenvalues -- 1.35658 1.36393 1.37980 1.40629 1.42577 Alpha virt. eigenvalues -- 1.44094 1.44735 1.48037 1.57913 1.63933 Alpha virt. eigenvalues -- 1.71301 1.87363 2.02980 2.10114 2.30781 Alpha virt. eigenvalues -- 2.57914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198820 0.549123 0.391507 0.398371 -0.033743 -0.083845 2 C 0.549123 5.286991 -0.046783 -0.053562 0.395922 0.260156 3 H 0.391507 -0.046783 0.472859 -0.023330 -0.001826 0.002419 4 H 0.398371 -0.053562 -0.023330 0.476846 0.001828 -0.001590 5 H -0.033743 0.395922 -0.001826 0.001828 0.442015 -0.039781 6 C -0.083845 0.260156 0.002419 -0.001590 -0.039781 5.484272 7 H -0.001339 -0.048253 -0.000031 0.000794 0.001935 0.385006 8 H -0.001350 -0.043638 -0.000021 0.000719 0.001661 0.389494 9 C 0.002707 -0.081999 -0.000066 0.000025 -0.006140 0.233823 10 H -0.000048 0.003853 0.000000 0.000000 0.000161 -0.038658 11 H 0.000032 -0.000827 -0.000001 0.000003 0.001356 -0.046414 12 C 0.000001 -0.005540 0.000000 -0.000003 0.003570 -0.083576 13 H -0.000079 0.000114 0.000002 -0.000002 0.000439 -0.000436 14 C 0.000002 0.000055 0.000000 0.000000 0.000011 0.004211 15 H 0.000000 0.000003 0.000000 0.000000 -0.000003 -0.000115 16 H 0.000000 -0.000007 0.000000 0.000000 0.000001 0.000055 7 8 9 10 11 12 1 C -0.001339 -0.001350 0.002707 -0.000048 0.000032 0.000001 2 C -0.048253 -0.043638 -0.081999 0.003853 -0.000827 -0.005540 3 H -0.000031 -0.000021 -0.000066 0.000000 -0.000001 0.000000 4 H 0.000794 0.000719 0.000025 0.000000 0.000003 -0.000003 5 H 0.001935 0.001661 -0.006140 0.000161 0.001356 0.003570 6 C 0.385006 0.389494 0.233823 -0.038658 -0.046414 -0.083576 7 H 0.506938 -0.021839 -0.042686 -0.001536 0.003202 -0.002784 8 H -0.021839 0.479671 -0.039344 -0.001021 -0.001786 0.003780 9 C -0.042686 -0.039344 5.550449 0.374294 0.387881 0.233732 10 H -0.001536 -0.001021 0.374294 0.497710 -0.020480 -0.049950 11 H 0.003202 -0.001786 0.387881 -0.020480 0.477769 -0.042012 12 C -0.002784 0.003780 0.233732 -0.049950 -0.042012 5.559678 13 H 0.002293 0.000012 -0.064713 0.005158 0.002040 0.358273 14 C 0.000081 -0.000080 -0.096591 0.003452 -0.002792 0.395474 15 H -0.000001 0.000001 0.004537 -0.000037 -0.000046 -0.058858 16 H 0.000008 0.000003 -0.003999 0.002215 0.000189 -0.054273 13 14 15 16 1 C -0.000079 0.000002 0.000000 0.000000 2 C 0.000114 0.000055 0.000003 -0.000007 3 H 0.000002 0.000000 0.000000 0.000000 4 H -0.000002 0.000000 0.000000 0.000000 5 H 0.000439 0.000011 -0.000003 0.000001 6 C -0.000436 0.004211 -0.000115 0.000055 7 H 0.002293 0.000081 -0.000001 0.000008 8 H 0.000012 -0.000080 0.000001 0.000003 9 C -0.064713 -0.096591 0.004537 -0.003999 10 H 0.005158 0.003452 -0.000037 0.002215 11 H 0.002040 -0.002792 -0.000046 0.000189 12 C 0.358273 0.395474 -0.058858 -0.054273 13 H 0.464914 -0.049337 -0.000843 0.007258 14 C -0.049337 5.475898 0.374832 0.356580 15 H -0.000843 0.374832 0.525403 -0.040990 16 H 0.007258 0.356580 -0.040990 0.488468 Mulliken atomic charges: 1 1 C -0.420159 2 C -0.215608 3 H 0.205271 4 H 0.199902 5 H 0.232594 6 C -0.465021 7 H 0.218212 8 H 0.233740 9 C -0.451911 10 H 0.224887 11 H 0.241887 12 C -0.257511 13 H 0.274907 14 C -0.461797 15 H 0.196116 16 H 0.244491 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014987 2 C 0.016986 6 C -0.013069 9 C 0.014863 12 C 0.017396 14 C -0.021190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 854.4832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1744 Y= 0.5748 Z= 1.3749 Tot= 1.5003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7121 YY= -39.4515 ZZ= -39.3512 XY= -0.4374 XZ= -2.9015 YZ= 0.6730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5405 YY= 0.7201 ZZ= 0.8204 XY= -0.4374 XZ= -2.9015 YZ= 0.6730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7118 YYY= 3.0373 ZZZ= 2.7732 XYY= 1.2601 XXY= -1.9806 XXZ= 14.5378 XZZ= -0.8420 YZZ= 1.0370 YYZ= -0.3647 XYZ= 2.8003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.8112 YYYY= -161.0412 ZZZZ= -75.9387 XXXY= -8.6289 XXXZ= -23.4331 YYYX= -0.9325 YYYZ= 1.1726 ZZZX= -3.8375 ZZZY= -0.1271 XXYY= -179.7084 XXZZ= -180.4675 YYZZ= -40.7173 XXYZ= 7.5644 YYXZ= -5.9437 ZZXY= -0.8929 N-N= 2.129982718985D+02 E-N=-9.636103381032D+02 KE= 2.308748533605D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006221077 0.007595122 0.000102441 2 6 -0.005599711 -0.002878588 -0.001459573 3 1 0.011217657 -0.013070179 -0.000190960 4 1 0.011288456 0.012017684 0.000189151 5 1 -0.014309314 -0.011298579 -0.000231005 6 6 0.003225023 0.024264727 -0.006951924 7 1 -0.003085284 -0.007944457 0.007324033 8 1 -0.004884709 -0.007589829 -0.006648199 9 6 -0.024815782 0.011586944 0.022078699 10 1 0.012939854 -0.008818222 -0.002779947 11 1 0.004315095 0.003336105 -0.008463971 12 6 0.134319043 -0.090017728 -0.014117969 13 1 -0.024147333 0.055923511 0.019613092 14 6 -0.134059412 0.039657170 0.026553296 15 1 0.006844442 0.002665825 0.009105062 16 1 0.032973051 -0.015429508 -0.044122225 ------------------------------------------------------------------- Cartesian Forces: Max 0.134319043 RMS 0.034649578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096230609 RMS 0.017835453 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01477 Eigenvalues --- 0.02957 0.03069 0.03069 0.04356 0.04356 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.60481 RFO step: Lambda=-1.00466977D-01 EMin= 2.36824040D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.06783028 RMS(Int)= 0.01846463 Iteration 2 RMS(Cart)= 0.01777040 RMS(Int)= 0.00340790 Iteration 3 RMS(Cart)= 0.00072663 RMS(Int)= 0.00332506 Iteration 4 RMS(Cart)= 0.00000858 RMS(Int)= 0.00332506 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00332506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01629 0.00000 -0.01694 -0.01694 2.48868 R2 2.07542 -0.01706 0.00000 -0.02850 -0.02850 2.04692 R3 2.07542 -0.01621 0.00000 -0.02708 -0.02708 2.04833 R4 2.07542 -0.01724 0.00000 -0.02880 -0.02880 2.04661 R5 2.91018 -0.00446 0.00000 -0.00849 -0.00849 2.90168 R6 2.02201 0.01090 0.00000 0.01691 0.01691 2.03892 R7 2.02201 0.01056 0.00000 0.01638 0.01638 2.03839 R8 2.91018 0.00788 0.00000 0.01499 0.01499 2.92517 R9 2.02201 0.01441 0.00000 0.02237 0.02237 2.04438 R10 2.02201 0.00963 0.00000 0.01494 0.01494 2.03695 R11 2.91018 -0.00281 0.00000 -0.00534 -0.00534 2.90483 R12 2.02201 0.01174 0.00000 0.01822 0.01822 2.04022 R13 2.91018 -0.09623 0.00000 -0.18309 -0.18309 2.72709 R14 2.02201 0.01022 0.00000 0.01586 0.01586 2.03787 R15 2.02201 0.00897 0.00000 0.01392 0.01392 2.03593 A1 2.14180 -0.00121 0.00000 -0.00340 -0.00340 2.13839 A2 2.14183 -0.00251 0.00000 -0.00707 -0.00707 2.13476 A3 1.99956 0.00372 0.00000 0.01048 0.01048 2.01003 A4 2.14183 -0.00913 0.00000 -0.02416 -0.02416 2.11767 A5 2.14180 0.00596 0.00000 0.01364 0.01364 2.15544 A6 1.99956 0.00318 0.00000 0.01052 0.01052 2.01008 A7 1.91063 -0.00227 0.00000 -0.00316 -0.00323 1.90740 A8 1.91063 -0.00485 0.00000 -0.01222 -0.01233 1.89830 A9 1.91063 0.01154 0.00000 0.02865 0.02860 1.93924 A10 1.91063 -0.00042 0.00000 -0.00828 -0.00835 1.90228 A11 1.91063 -0.00316 0.00000 -0.00602 -0.00607 1.90457 A12 1.91063 -0.00084 0.00000 0.00104 0.00107 1.91170 A13 1.91063 -0.00024 0.00000 0.00550 0.00557 1.91620 A14 1.91063 -0.00409 0.00000 -0.00732 -0.00731 1.90333 A15 1.91063 0.01634 0.00000 0.04048 0.04039 1.95102 A16 1.91063 -0.00061 0.00000 -0.01157 -0.01174 1.89889 A17 1.91063 -0.00724 0.00000 -0.01844 -0.01878 1.89185 A18 1.91063 -0.00417 0.00000 -0.00865 -0.00880 1.90183 A19 1.91063 0.01018 0.00000 0.06702 0.06010 1.97074 A20 1.91063 0.01613 0.00000 0.05399 0.04852 1.95915 A21 1.91063 0.01069 0.00000 0.07342 0.06631 1.97694 A22 1.91063 0.01342 0.00000 0.06175 0.05041 1.96105 A23 1.91063 0.04642 0.00000 0.15471 0.14389 2.05452 A24 1.91063 0.00544 0.00000 0.06321 0.04726 1.95790 D1 0.00003 0.00011 0.00000 0.00056 0.00056 0.00059 D2 -3.14157 0.00023 0.00000 0.00131 0.00131 -3.14027 D3 -3.14159 0.00011 0.00000 0.00055 0.00055 -3.14104 D4 0.00000 0.00022 0.00000 0.00130 0.00129 0.00129 D5 -1.04930 0.00234 0.00000 0.01011 0.01009 -1.03920 D6 1.04510 -0.00254 0.00000 -0.00945 -0.00939 1.03571 D7 3.13949 0.00053 0.00000 0.00188 0.00182 3.14131 D8 2.09229 0.00245 0.00000 0.01081 0.01080 2.10309 D9 -2.09650 -0.00243 0.00000 -0.00876 -0.00868 -2.10519 D10 -0.00211 0.00064 0.00000 0.00258 0.00252 0.00042 D11 -3.14136 0.00256 0.00000 0.01291 0.01299 -3.12837 D12 -1.04696 -0.00083 0.00000 -0.00238 -0.00244 -1.04940 D13 1.04743 0.00157 0.00000 0.00734 0.00722 1.05465 D14 1.04743 0.00021 0.00000 0.00293 0.00304 1.05047 D15 -3.14136 -0.00318 0.00000 -0.01236 -0.01239 3.12944 D16 -1.04696 -0.00079 0.00000 -0.00264 -0.00273 -1.04969 D17 -1.04696 0.00317 0.00000 0.01612 0.01627 -1.03070 D18 1.04743 -0.00022 0.00000 0.00084 0.00084 1.04828 D19 -3.14136 0.00218 0.00000 0.01055 0.01050 -3.13086 D20 0.58854 -0.01406 0.00000 -0.08163 -0.08282 0.50573 D21 2.68294 0.01515 0.00000 0.08239 0.08339 2.76632 D22 -1.50585 -0.01934 0.00000 -0.10186 -0.10276 -1.60861 D23 0.58854 0.00986 0.00000 0.06216 0.06344 0.65198 D24 2.68294 -0.01161 0.00000 -0.07110 -0.07229 2.61065 D25 -1.50585 0.01759 0.00000 0.09292 0.09391 -1.41194 D26 3.06643 -0.01022 0.00000 -0.00037 -0.00700 3.05943 D27 -1.12236 0.03309 0.00000 0.20960 0.21334 -0.90901 D28 -1.12236 0.01867 0.00000 0.15972 0.15598 -0.96638 D29 0.97204 0.06198 0.00000 0.36970 0.37633 1.34836 Item Value Threshold Converged? Maximum Force 0.096231 0.000450 NO RMS Force 0.017835 0.000300 NO Maximum Displacement 0.383872 0.001800 NO RMS Displacement 0.081944 0.001200 NO Predicted change in Energy=-6.392494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449999 1.245345 -0.138970 2 6 0 -2.133565 1.233083 -0.104221 3 1 0 -4.023864 2.164009 -0.144091 4 1 0 -4.037436 0.334759 -0.164566 5 1 0 -1.562263 2.152803 -0.078439 6 6 0 -1.297956 -0.055131 -0.097920 7 1 0 -1.560175 -0.645766 0.766095 8 1 0 -1.522556 -0.618775 -0.989765 9 6 0 0.216342 0.262818 -0.054264 10 1 0 0.784355 -0.657857 -0.063994 11 1 0 0.479400 0.842454 -0.924155 12 6 0 0.596954 1.054300 1.207317 13 1 0 -0.049454 0.844427 2.046204 14 6 0 1.999697 0.935221 1.524659 15 1 0 2.285089 1.553618 2.360762 16 1 0 2.415927 -0.056256 1.591331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316950 0.000000 3 H 1.083185 2.107473 0.000000 4 H 1.083930 2.106028 1.829415 0.000000 5 H 2.095398 1.083022 2.462502 3.072326 0.000000 6 C 2.514799 1.535505 3.515293 2.767888 2.223783 7 H 2.822567 2.148557 3.846172 2.822124 2.923223 8 H 2.813154 2.141705 3.836091 2.813326 2.917831 9 C 3.796656 2.542828 4.647789 4.255817 2.595393 10 H 4.643011 3.477287 5.575689 4.923929 3.661507 11 H 4.027283 2.766309 4.757561 4.608312 2.569170 12 C 4.269288 3.034440 4.940619 4.886448 2.742644 13 H 4.061949 3.019750 4.725951 4.588166 2.917969 14 C 5.706402 4.452620 6.370081 6.297699 4.091453 15 H 6.263779 5.069850 6.815405 6.916446 4.594653 16 H 6.252775 5.023461 7.029379 6.699401 4.847068 6 7 8 9 10 6 C 0.000000 7 H 1.078949 0.000000 8 H 1.078669 1.756470 0.000000 9 C 1.547934 2.157435 2.162437 0.000000 10 H 2.168052 2.487170 2.486044 1.081838 0.000000 11 H 2.155764 3.038356 2.479379 1.077908 1.756077 12 C 2.554441 2.781745 3.481189 1.537172 2.140755 13 H 2.639172 2.478232 3.678056 2.195651 2.721218 14 C 3.806321 3.968328 4.598206 2.474970 2.557102 15 H 4.633724 4.708110 5.517561 3.431942 3.608637 16 H 4.080013 4.103404 4.742377 2.765495 2.400844 11 12 13 14 15 11 H 0.000000 12 C 2.145197 0.000000 13 H 3.017071 1.079639 0.000000 14 C 2.883851 1.443112 2.116429 0.000000 15 H 3.815356 2.104650 2.460079 1.078393 0.000000 16 H 3.299316 2.165517 2.663878 1.077366 1.789088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825173 -0.490760 0.087958 2 6 0 1.564783 -0.322119 -0.254586 3 1 0 3.421385 -1.319148 -0.274801 4 1 0 3.340693 0.191144 0.754405 5 1 0 1.065013 -1.013801 -0.921476 6 6 0 0.699698 0.844168 0.244589 7 1 0 0.647113 0.813287 1.321813 8 1 0 1.159726 1.771722 -0.057976 9 6 0 -0.733137 0.763686 -0.335588 10 1 0 -1.319282 1.601184 0.018539 11 1 0 -0.680119 0.806969 -1.411321 12 6 0 -1.443872 -0.535122 0.077754 13 1 0 -1.103347 -0.916342 1.028719 14 6 0 -2.879986 -0.424184 -0.010803 15 1 0 -3.377336 -1.357475 0.200247 16 1 0 -3.349798 0.408445 0.485909 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6057226 1.5604267 1.4345242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2735103866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.569398608 A.U. after 14 cycles Convg = 0.9718D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006760170 0.003601552 -0.000054309 2 6 0.003349853 -0.004434155 -0.000361999 3 1 0.005182294 -0.004952511 -0.000091176 4 1 0.004690051 0.004312885 0.000322581 5 1 -0.005921658 -0.003429023 -0.000316920 6 6 0.003367064 0.014202309 -0.002395731 7 1 -0.001800085 -0.004344615 0.002132627 8 1 -0.001448754 -0.004485834 -0.001812992 9 6 -0.019059365 0.003329722 0.013746313 10 1 0.003759229 -0.003210594 -0.004273986 11 1 0.002364415 0.000856721 -0.003362334 12 6 0.101166347 -0.077451970 -0.008209460 13 1 -0.015926472 0.054170327 0.003506371 14 6 -0.102332442 0.019851953 0.039737267 15 1 0.004369636 -0.005744160 0.006028510 16 1 0.025000056 0.007727394 -0.044594762 ------------------------------------------------------------------- Cartesian Forces: Max 0.102332442 RMS 0.027321934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072465929 RMS 0.013619141 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.69D-02 DEPred=-6.39D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 5.78D-01 DXNew= 5.0454D-01 1.7337D+00 Trust test= 1.05D+00 RLast= 5.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.521 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.82535. Iteration 1 RMS(Cart)= 0.09343081 RMS(Int)= 0.06570057 Iteration 2 RMS(Cart)= 0.05044172 RMS(Int)= 0.02431159 Iteration 3 RMS(Cart)= 0.01924294 RMS(Int)= 0.01544064 Iteration 4 RMS(Cart)= 0.00107267 RMS(Int)= 0.01540045 Iteration 5 RMS(Cart)= 0.00004688 RMS(Int)= 0.01540039 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.01540039 Iteration 7 RMS(Cart)= 0.00000017 RMS(Int)= 0.01540039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48868 -0.00309 -0.03093 0.00000 -0.03093 2.45775 R2 2.04692 -0.00695 -0.05202 0.00000 -0.05202 1.99490 R3 2.04833 -0.00617 -0.04944 0.00000 -0.04944 1.99889 R4 2.04661 -0.00604 -0.05257 0.00000 -0.05257 1.99404 R5 2.90168 -0.00440 -0.01551 0.00000 -0.01551 2.88618 R6 2.03892 0.00452 0.03087 0.00000 0.03087 2.06979 R7 2.03839 0.00414 0.02990 0.00000 0.02990 2.06829 R8 2.92517 -0.00067 0.02737 0.00000 0.02737 2.95254 R9 2.04438 0.00474 0.04083 0.00000 0.04083 2.08521 R10 2.03695 0.00375 0.02728 0.00000 0.02728 2.06423 R11 2.90483 -0.00060 -0.00975 0.00000 -0.00975 2.89508 R12 2.04022 0.00173 0.03325 0.00000 0.03325 2.07347 R13 2.72709 -0.07247 -0.33421 0.00000 -0.33421 2.39288 R14 2.03787 0.00254 0.02895 0.00000 0.02895 2.06682 R15 2.03593 -0.00021 0.02541 0.00000 0.02541 2.06134 A1 2.13839 -0.00132 -0.00621 0.00000 -0.00621 2.13218 A2 2.13476 -0.00099 -0.01291 0.00000 -0.01291 2.12185 A3 2.01003 0.00230 0.01912 0.00000 0.01912 2.02916 A4 2.11767 -0.00479 -0.04410 0.00000 -0.04410 2.07357 A5 2.15544 0.00298 0.02489 0.00000 0.02489 2.18033 A6 2.01008 0.00181 0.01921 0.00000 0.01921 2.02928 A7 1.90740 -0.00043 -0.00589 0.00000 -0.00623 1.90117 A8 1.89830 -0.00080 -0.02251 0.00000 -0.02308 1.87522 A9 1.93924 0.00339 0.05221 0.00000 0.05197 1.99121 A10 1.90228 -0.00117 -0.01525 0.00000 -0.01561 1.88668 A11 1.90457 -0.00057 -0.01108 0.00000 -0.01131 1.89325 A12 1.91170 -0.00050 0.00195 0.00000 0.00209 1.91380 A13 1.91620 -0.00135 0.01017 0.00000 0.01048 1.92668 A14 1.90333 -0.00076 -0.01334 0.00000 -0.01329 1.89004 A15 1.95102 0.00557 0.07373 0.00000 0.07322 2.02424 A16 1.89889 -0.00117 -0.02143 0.00000 -0.02230 1.87659 A17 1.89185 -0.00051 -0.03428 0.00000 -0.03597 1.85588 A18 1.90183 -0.00194 -0.01606 0.00000 -0.01680 1.88503 A19 1.97074 0.00067 0.10971 0.00000 0.07724 2.04797 A20 1.95915 0.01629 0.08857 0.00000 0.05886 2.01802 A21 1.97694 0.00773 0.12104 0.00000 0.08866 2.06561 A22 1.96105 0.00963 0.09202 0.00000 0.02805 1.98910 A23 2.05452 0.03060 0.26264 0.00000 0.20024 2.25476 A24 1.95790 -0.00221 0.08627 0.00000 0.01847 1.97636 D1 0.00059 0.00011 0.00102 0.00000 0.00104 0.00163 D2 -3.14027 0.00019 0.00238 0.00000 0.00236 -3.13790 D3 -3.14104 0.00009 0.00100 0.00000 0.00102 -3.14001 D4 0.00129 0.00017 0.00236 0.00000 0.00234 0.00363 D5 -1.03920 0.00116 0.01842 0.00000 0.01834 -1.02087 D6 1.03571 -0.00097 -0.01714 0.00000 -0.01679 1.01892 D7 3.14131 0.00001 0.00332 0.00000 0.00302 -3.13885 D8 2.10309 0.00124 0.01971 0.00000 0.01965 2.12273 D9 -2.10519 -0.00089 -0.01585 0.00000 -0.01548 -2.12066 D10 0.00042 0.00009 0.00461 0.00000 0.00433 0.00475 D11 -3.12837 0.00204 0.02371 0.00000 0.02413 -3.10424 D12 -1.04940 -0.00065 -0.00445 0.00000 -0.00477 -1.05417 D13 1.05465 -0.00004 0.01318 0.00000 0.01259 1.06725 D14 1.05047 0.00080 0.00554 0.00000 0.00611 1.05658 D15 3.12944 -0.00188 -0.02261 0.00000 -0.02279 3.10665 D16 -1.04969 -0.00127 -0.00498 0.00000 -0.00542 -1.05512 D17 -1.03070 0.00287 0.02969 0.00000 0.03046 -1.00024 D18 1.04828 0.00019 0.00154 0.00000 0.00156 1.04984 D19 -3.13086 0.00080 0.01916 0.00000 0.01892 -3.11193 D20 0.50573 -0.01328 -0.15117 0.00000 -0.15452 0.35121 D21 2.76632 0.01254 0.15221 0.00000 0.15458 2.92090 D22 -1.60861 -0.01477 -0.18757 0.00000 -0.18940 -1.79801 D23 0.65198 0.01105 0.11580 0.00000 0.11969 0.77168 D24 2.61065 -0.01198 -0.13196 0.00000 -0.13536 2.47529 D25 -1.41194 0.01384 0.17142 0.00000 0.17374 -1.23821 D26 3.05943 -0.00507 -0.01279 0.00000 -0.02745 3.03198 D27 -0.90901 0.03396 0.38943 0.00000 0.39531 -0.51370 D28 -0.96638 0.01720 0.28471 0.00000 0.27883 -0.68755 D29 1.34836 0.05623 0.68693 0.00000 0.70159 2.04995 Item Value Threshold Converged? Maximum Force 0.072466 0.000450 NO RMS Force 0.013619 0.000300 NO Maximum Displacement 0.646042 0.001800 NO RMS Displacement 0.139579 0.001200 NO Predicted change in Energy=-8.363514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.464035 1.268502 -0.197388 2 6 0 -2.167376 1.231939 -0.103268 3 1 0 -4.001152 2.177206 -0.210464 4 1 0 -4.039560 0.383614 -0.265341 5 1 0 -1.636585 2.141467 -0.036418 6 6 0 -1.327797 -0.043738 -0.083263 7 1 0 -1.647775 -0.666508 0.759005 8 1 0 -1.537847 -0.589269 -1.008570 9 6 0 0.209376 0.206443 0.041833 10 1 0 0.758300 -0.750315 0.011959 11 1 0 0.531651 0.797475 -0.818420 12 6 0 0.670665 0.928358 1.311914 13 1 0 -0.009480 0.917705 2.172850 14 6 0 1.917755 0.908954 1.530543 15 1 0 2.229196 1.521322 2.381552 16 1 0 2.655157 0.155893 1.249461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.300585 0.000000 3 H 1.055655 2.065855 0.000000 4 H 1.057768 2.061795 1.794842 0.000000 5 H 2.031638 1.055201 2.371233 2.986092 0.000000 6 C 2.509683 1.527299 3.477872 2.751261 2.207411 7 H 2.820949 2.148861 3.816407 2.805829 2.918484 8 H 2.796342 2.129008 3.789225 2.785221 2.900301 9 C 3.831337 2.592614 4.655761 4.263708 2.675446 10 H 4.684822 3.535843 5.592158 4.937829 3.755025 11 H 4.071001 2.825765 4.776983 4.623110 2.668162 12 C 4.414684 3.185809 5.069826 4.997069 2.934797 13 H 4.204169 3.152137 4.816635 4.740419 3.004318 14 C 5.663804 4.411570 6.298653 6.244260 4.075265 15 H 6.255216 5.058451 6.779821 6.899111 4.601676 16 H 6.385592 5.122946 7.107991 6.867730 4.900514 6 7 8 9 10 6 C 0.000000 7 H 1.095283 0.000000 8 H 1.094494 1.772673 0.000000 9 C 1.562415 2.173796 2.188445 0.000000 10 H 2.204568 2.520773 2.517877 1.103447 0.000000 11 H 2.169249 3.062909 2.498406 1.092344 1.771031 12 C 2.623993 2.867834 3.544765 1.532010 2.124972 13 H 2.784310 2.681921 3.837747 2.257216 2.835706 14 C 3.747746 3.973708 4.542350 2.372412 2.530535 15 H 4.601840 4.738161 5.489821 3.358998 3.597061 16 H 4.204751 4.408187 4.820296 2.728143 2.439404 11 12 13 14 15 11 H 0.000000 12 C 2.138873 0.000000 13 H 3.042199 1.097234 0.000000 14 C 2.729715 1.266257 2.031470 0.000000 15 H 3.693974 1.981099 2.328000 1.093713 0.000000 16 H 3.032662 2.130448 2.921181 1.090812 1.824136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856200 -0.473632 0.049239 2 6 0 1.598290 -0.326575 -0.246658 3 1 0 3.427455 -1.284504 -0.312095 4 1 0 3.363929 0.217424 0.668535 5 1 0 1.134802 -1.043135 -0.867279 6 6 0 0.714964 0.821998 0.236205 7 1 0 0.706707 0.827669 1.331443 8 1 0 1.174235 1.754972 -0.105184 9 6 0 -0.761392 0.747212 -0.269683 10 1 0 -1.333188 1.622914 0.082157 11 1 0 -0.751620 0.777907 -1.361552 12 6 0 -1.557013 -0.488721 0.162185 13 1 0 -1.190820 -1.044234 1.034671 14 6 0 -2.806851 -0.431040 -0.032712 15 1 0 -3.333758 -1.364779 0.183408 16 1 0 -3.462937 0.440313 -0.045562 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0776967 1.5431245 1.4208567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7759218261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.632461472 A.U. after 14 cycles Convg = 0.2686D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007635342 -0.004197328 -0.000621034 2 6 0.019460994 -0.010000633 0.002395713 3 1 -0.006615689 0.012326621 -0.000256461 4 1 -0.008810574 -0.011425890 -0.000897582 5 1 0.010239278 0.013619377 0.001044756 6 6 0.001895331 -0.004327315 0.003624680 7 1 0.001137121 0.001985323 -0.006196593 8 1 0.004171377 0.000025956 0.006886025 9 6 -0.013495874 -0.006320101 -0.005449760 10 1 -0.009853332 0.007378729 -0.005164519 11 1 -0.001426082 -0.003667076 0.004280734 12 6 -0.080903145 -0.059287354 -0.025639299 13 1 -0.002860069 0.040136450 -0.018548015 14 6 0.091257164 0.015518375 0.072370022 15 1 0.007122723 -0.016625764 0.000676503 16 1 -0.003683881 0.024860629 -0.028505169 ------------------------------------------------------------------- Cartesian Forces: Max 0.091257164 RMS 0.025051355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.100588988 RMS 0.015589704 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00260 0.00821 Eigenvalues --- 0.01344 0.01401 0.03069 0.03069 0.03623 Eigenvalues --- 0.03832 0.05170 0.05261 0.09443 0.09797 Eigenvalues --- 0.12908 0.13119 0.14052 0.15660 0.16000 Eigenvalues --- 0.16000 0.16002 0.16199 0.21396 0.22004 Eigenvalues --- 0.22035 0.22271 0.28453 0.28519 0.28536 Eigenvalues --- 0.33293 0.33873 0.33875 0.36522 0.37202 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.43788 0.60570 RFO step: Lambda=-7.26801358D-02 EMin= 2.36823648D-03 Quartic linear search produced a step of 0.04376. Iteration 1 RMS(Cart)= 0.09471293 RMS(Int)= 0.04320372 Iteration 2 RMS(Cart)= 0.03708947 RMS(Int)= 0.00821560 Iteration 3 RMS(Cart)= 0.00792568 RMS(Int)= 0.00349072 Iteration 4 RMS(Cart)= 0.00014339 RMS(Int)= 0.00348714 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00348714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45775 0.02303 -0.00135 0.03607 0.03471 2.49246 R2 1.99490 0.01398 -0.00228 0.03956 0.03728 2.03218 R3 1.99889 0.01441 -0.00216 0.03990 0.03773 2.03662 R4 1.99404 0.01696 -0.00230 0.04565 0.04335 2.03739 R5 2.88618 -0.00340 -0.00068 -0.00482 -0.00550 2.88068 R6 2.06979 -0.00623 0.00135 -0.01949 -0.01814 2.05164 R7 2.06829 -0.00664 0.00131 -0.02004 -0.01873 2.04957 R8 2.95254 -0.01378 0.00120 -0.03933 -0.03813 2.91441 R9 2.08521 -0.01116 0.00179 -0.03146 -0.02968 2.05554 R10 2.06423 -0.00578 0.00119 -0.01790 -0.01671 2.04752 R11 2.89508 0.00575 -0.00043 0.01443 0.01400 2.90908 R12 2.07347 -0.01317 0.00145 -0.03399 -0.03253 2.04094 R13 2.39288 0.10059 -0.01462 0.24649 0.23187 2.62475 R14 2.06682 -0.00675 0.00127 -0.02149 -0.02023 2.04659 R15 2.06134 -0.01231 0.00111 -0.03096 -0.02985 2.03148 A1 2.13218 -0.00153 -0.00027 -0.00435 -0.00462 2.12756 A2 2.12185 0.00192 -0.00057 0.00900 0.00843 2.13028 A3 2.02916 -0.00039 0.00084 -0.00465 -0.00381 2.02535 A4 2.07357 0.00340 -0.00193 0.01898 0.01705 2.09062 A5 2.18033 -0.00286 0.00109 -0.01295 -0.01186 2.16847 A6 2.02928 -0.00054 0.00084 -0.00603 -0.00519 2.02410 A7 1.90117 0.00257 -0.00027 0.01073 0.01045 1.91161 A8 1.87522 0.00593 -0.00101 0.02686 0.02566 1.90088 A9 1.99121 -0.00900 0.00227 -0.03617 -0.03383 1.95739 A10 1.88668 -0.00224 -0.00068 -0.00780 -0.00864 1.87804 A11 1.89325 0.00347 -0.00050 0.01317 0.01276 1.90601 A12 1.91380 -0.00052 0.00009 -0.00584 -0.00557 1.90823 A13 1.92668 -0.00325 0.00046 -0.01857 -0.01772 1.90897 A14 1.89004 0.00357 -0.00058 0.01286 0.01237 1.90241 A15 2.02424 -0.00924 0.00320 -0.04246 -0.03919 1.98506 A16 1.87659 -0.00149 -0.00098 -0.00392 -0.00521 1.87138 A17 1.85588 0.00878 -0.00157 0.04475 0.04276 1.89864 A18 1.88503 0.00209 -0.00074 0.00990 0.00901 1.89404 A19 2.04797 -0.01401 0.00338 -0.01523 -0.02225 2.02573 A20 2.01802 0.02470 0.00258 0.08441 0.07774 2.09576 A21 2.06561 0.00030 0.00388 0.04407 0.03938 2.10499 A22 1.98910 0.01834 0.00123 0.09076 0.07887 2.06797 A23 2.25476 -0.00753 0.00876 -0.01441 -0.01874 2.23601 A24 1.97636 -0.00484 0.00081 0.01058 -0.00178 1.97458 D1 0.00163 0.00007 0.00005 0.00054 0.00058 0.00221 D2 -3.13790 0.00015 0.00010 0.00127 0.00137 -3.13653 D3 -3.14001 0.00003 0.00004 0.00020 0.00024 -3.13977 D4 0.00363 0.00011 0.00010 0.00093 0.00104 0.00467 D5 -1.02087 -0.00052 0.00080 -0.00299 -0.00228 -1.02315 D6 1.01892 0.00141 -0.00073 0.00805 0.00752 1.02644 D7 -3.13885 -0.00080 0.00013 -0.00341 -0.00339 3.14094 D8 2.12273 -0.00044 0.00086 -0.00230 -0.00154 2.12120 D9 -2.12066 0.00149 -0.00068 0.00874 0.00826 -2.11240 D10 0.00475 -0.00072 0.00019 -0.00272 -0.00265 0.00210 D11 -3.10424 0.00098 0.00106 0.00683 0.00799 -3.09626 D12 -1.05417 -0.00055 -0.00021 -0.00081 -0.00113 -1.05530 D13 1.06725 -0.00140 0.00055 -0.00708 -0.00678 1.06047 D14 1.05658 0.00115 0.00027 0.00758 0.00804 1.06462 D15 3.10665 -0.00037 -0.00100 -0.00006 -0.00108 3.10558 D16 -1.05512 -0.00123 -0.00024 -0.00633 -0.00672 -1.06184 D17 -1.00024 0.00213 0.00133 0.01264 0.01424 -0.98599 D18 1.04984 0.00060 0.00007 0.00500 0.00513 1.05496 D19 -3.11193 -0.00025 0.00083 -0.00127 -0.00052 -3.11245 D20 0.35121 -0.01102 -0.00676 -0.11315 -0.11915 0.23206 D21 2.92090 0.00790 0.00676 0.09412 0.09961 3.02051 D22 -1.79801 -0.00742 -0.00829 -0.09529 -0.10211 -1.90012 D23 0.77168 0.01150 0.00524 0.11198 0.11665 0.88833 D24 2.47529 -0.01105 -0.00592 -0.11770 -0.12280 2.35249 D25 -1.23821 0.00786 0.00760 0.08957 0.09596 -1.14224 D26 3.03198 0.00401 -0.00120 0.04891 0.04423 3.07621 D27 -0.51370 0.02226 0.01730 0.32257 0.33749 -0.17621 D28 -0.68755 0.01835 0.01220 0.23830 0.25288 -0.43468 D29 2.04995 0.03660 0.03070 0.51196 0.54613 2.59609 Item Value Threshold Converged? Maximum Force 0.100589 0.000450 NO RMS Force 0.015590 0.000300 NO Maximum Displacement 0.648864 0.001800 NO RMS Displacement 0.125808 0.001200 NO Predicted change in Energy=-5.962261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.429704 1.309971 -0.176388 2 6 0 -2.116870 1.217311 -0.089678 3 1 0 -3.933792 2.259884 -0.173285 4 1 0 -4.060615 0.439735 -0.254832 5 1 0 -1.520864 2.112277 -0.010935 6 6 0 -1.347573 -0.098710 -0.095493 7 1 0 -1.683182 -0.718900 0.730000 8 1 0 -1.566876 -0.630035 -1.015233 9 6 0 0.175177 0.117390 0.018673 10 1 0 0.681196 -0.843928 -0.036074 11 1 0 0.512274 0.705940 -0.826285 12 6 0 0.604455 0.830487 1.313673 13 1 0 -0.145446 0.900686 2.087729 14 6 0 1.952432 0.964105 1.620757 15 1 0 2.227469 1.523582 2.506335 16 1 0 2.792413 0.499257 1.137016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318954 0.000000 3 H 1.075383 2.096463 0.000000 4 H 1.077735 2.100011 1.826384 0.000000 5 H 2.077195 1.078141 2.422884 3.050773 0.000000 6 C 2.515194 1.524389 3.501078 2.770543 2.219380 7 H 2.826340 2.146827 3.841136 2.822147 2.931023 8 H 2.817342 2.138185 3.829204 2.818040 2.920790 9 C 3.802034 2.544610 4.637969 4.256835 2.618589 10 H 4.643110 3.475737 5.563326 4.917359 3.686306 11 H 4.040595 2.777856 4.754856 4.616138 2.603120 12 C 4.327196 3.086200 4.984968 4.937182 2.813282 13 H 4.009999 2.954296 4.616402 4.585697 2.786417 14 C 5.684782 4.421416 6.288503 6.320564 4.005560 15 H 6.264682 5.070144 6.758967 6.952608 4.553374 16 H 6.410697 5.110914 7.075206 6.993195 4.745945 6 7 8 9 10 6 C 0.000000 7 H 1.085683 0.000000 8 H 1.084584 1.751360 0.000000 9 C 1.542238 2.158440 2.159249 0.000000 10 H 2.162125 2.488531 2.461368 1.087743 0.000000 11 H 2.154193 3.045031 2.478587 1.083503 1.747872 12 C 2.580614 2.823925 3.503085 1.539419 2.152062 13 H 2.685212 2.613641 3.740581 2.235474 2.870114 14 C 3.868478 4.104100 4.677099 2.538156 2.762265 15 H 4.709805 4.845336 5.606832 3.518201 3.802618 16 H 4.360749 4.656235 4.991080 2.871662 2.763607 11 12 13 14 15 11 H 0.000000 12 C 2.145560 0.000000 13 H 2.993660 1.080020 0.000000 14 C 2.851091 1.388956 2.150157 0.000000 15 H 3.836246 2.130023 2.488766 1.083009 0.000000 16 H 3.016008 2.219929 3.113843 1.075015 1.800955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819428 -0.547361 0.024847 2 6 0 1.547368 -0.338895 -0.254515 3 1 0 3.350783 -1.403611 -0.350583 4 1 0 3.387918 0.129222 0.641749 5 1 0 1.013183 -1.040860 -0.874417 6 6 0 0.744825 0.857864 0.242935 7 1 0 0.754193 0.875189 1.328439 8 1 0 1.220574 1.768786 -0.103775 9 6 0 -0.715673 0.824583 -0.251370 10 1 0 -1.232644 1.718678 0.089977 11 1 0 -0.721975 0.844244 -1.334677 12 6 0 -1.501272 -0.412600 0.219822 13 1 0 -1.042962 -0.994863 1.005548 14 6 0 -2.864976 -0.506640 -0.026480 15 1 0 -3.380428 -1.414627 0.261230 16 1 0 -3.526847 0.256138 -0.394928 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1368501 1.5566753 1.4174247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9054499749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.666756144 A.U. after 13 cycles Convg = 0.2924D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001854129 0.000400287 0.000290607 2 6 -0.002906820 -0.000341671 -0.000230521 3 1 0.001104064 -0.001154341 -0.000041821 4 1 0.001343219 0.001224242 0.000201142 5 1 -0.001422673 -0.001115536 -0.000425441 6 6 0.000360869 0.004047434 0.002498258 7 1 -0.000247771 -0.000475327 -0.000291037 8 1 0.000751717 -0.001094930 0.000237772 9 6 0.000871293 0.001707639 0.005193424 10 1 -0.001173787 0.001090644 -0.000569511 11 1 -0.000071431 0.000247758 -0.001074647 12 6 0.077799560 -0.032820429 0.005227134 13 1 0.002131134 0.022858761 -0.006005073 14 6 -0.070142946 0.005945438 0.011491475 15 1 -0.002621040 -0.008754088 0.000565267 16 1 -0.007629517 0.008234118 -0.017067026 ------------------------------------------------------------------- Cartesian Forces: Max 0.077799560 RMS 0.016702237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078607455 RMS 0.010474643 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.43D-02 DEPred=-5.96D-02 R= 5.75D-01 SS= 1.41D+00 RLast= 7.99D-01 DXNew= 8.4853D-01 2.3962D+00 Trust test= 5.75D-01 RLast= 7.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00271 0.00376 Eigenvalues --- 0.01418 0.01567 0.03069 0.03069 0.03832 Eigenvalues --- 0.04002 0.05258 0.05305 0.09131 0.09392 Eigenvalues --- 0.12702 0.12870 0.15157 0.15456 0.15798 Eigenvalues --- 0.16000 0.16000 0.16110 0.20786 0.21478 Eigenvalues --- 0.21986 0.22003 0.28280 0.28465 0.28535 Eigenvalues --- 0.32574 0.33871 0.33875 0.36030 0.37155 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.59231 0.63083 RFO step: Lambda=-3.39441110D-02 EMin= 2.36758086D-03 Quartic linear search produced a step of 0.02755. Iteration 1 RMS(Cart)= 0.06761119 RMS(Int)= 0.03472341 Iteration 2 RMS(Cart)= 0.03631497 RMS(Int)= 0.00265560 Iteration 3 RMS(Cart)= 0.00203378 RMS(Int)= 0.00160440 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00160439 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00160439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49246 -0.00428 0.00096 -0.01083 -0.00987 2.48259 R2 2.03218 -0.00154 0.00103 -0.00684 -0.00581 2.02636 R3 2.03662 -0.00179 0.00104 -0.00747 -0.00643 2.03020 R4 2.03739 -0.00174 0.00119 -0.00784 -0.00665 2.03074 R5 2.88068 -0.00084 -0.00015 -0.00147 -0.00162 2.87906 R6 2.05164 0.00013 -0.00050 0.00294 0.00244 2.05408 R7 2.04957 0.00018 -0.00052 0.00311 0.00259 2.05216 R8 2.91441 -0.00120 -0.00105 0.00103 -0.00002 2.91439 R9 2.05554 -0.00148 -0.00082 0.00134 0.00052 2.05605 R10 2.04752 0.00095 -0.00046 0.00448 0.00402 2.05154 R11 2.90908 -0.00710 0.00039 -0.01842 -0.01803 2.89105 R12 2.04094 -0.00430 -0.00090 -0.00368 -0.00458 2.03636 R13 2.62475 -0.07861 0.00639 -0.17234 -0.16596 2.45879 R14 2.04659 -0.00473 -0.00056 -0.00548 -0.00604 2.04055 R15 2.03148 -0.00184 -0.00082 0.00121 0.00038 2.03187 A1 2.12756 -0.00033 -0.00013 -0.00118 -0.00130 2.12626 A2 2.13028 -0.00021 0.00023 -0.00047 -0.00024 2.13004 A3 2.02535 0.00054 -0.00010 0.00164 0.00154 2.02689 A4 2.09062 -0.00108 0.00047 -0.00318 -0.00271 2.08791 A5 2.16847 0.00098 -0.00033 0.00333 0.00300 2.17147 A6 2.02410 0.00009 -0.00014 -0.00015 -0.00030 2.02380 A7 1.91161 -0.00005 0.00029 0.00071 0.00100 1.91261 A8 1.90088 0.00040 0.00071 0.00308 0.00380 1.90467 A9 1.95739 0.00079 -0.00093 0.00495 0.00402 1.96141 A10 1.87804 -0.00022 -0.00024 -0.00006 -0.00032 1.87772 A11 1.90601 -0.00006 0.00035 -0.00139 -0.00105 1.90496 A12 1.90823 -0.00090 -0.00015 -0.00750 -0.00766 1.90057 A13 1.90897 0.00077 -0.00049 -0.00324 -0.00372 1.90524 A14 1.90241 0.00086 0.00034 -0.00092 -0.00055 1.90186 A15 1.98506 -0.00451 -0.00108 -0.01285 -0.01394 1.97112 A16 1.87138 -0.00060 -0.00014 0.00562 0.00543 1.87680 A17 1.89864 0.00169 0.00118 0.00437 0.00546 1.90410 A18 1.89404 0.00199 0.00025 0.00816 0.00837 1.90241 A19 2.02573 0.00001 -0.00061 0.02870 0.02095 2.04668 A20 2.09576 0.00958 0.00214 0.04191 0.03677 2.13253 A21 2.10499 -0.00642 0.00109 -0.00389 -0.01032 2.09466 A22 2.06797 0.00652 0.00217 0.03433 0.03515 2.10312 A23 2.23601 -0.01502 -0.00052 -0.07539 -0.07727 2.15874 A24 1.97458 0.00891 -0.00005 0.04806 0.04665 2.02123 D1 0.00221 0.00003 0.00002 0.00006 0.00007 0.00229 D2 -3.13653 0.00010 0.00004 0.00142 0.00146 -3.13507 D3 -3.13977 0.00002 0.00001 -0.00017 -0.00017 -3.13994 D4 0.00467 0.00009 0.00003 0.00119 0.00122 0.00589 D5 -1.02315 0.00028 -0.00006 0.00275 0.00268 -1.02046 D6 1.02644 0.00021 0.00021 0.00487 0.00508 1.03152 D7 3.14094 -0.00014 -0.00009 0.00073 0.00064 3.14158 D8 2.12120 0.00035 -0.00004 0.00407 0.00402 2.12522 D9 -2.11240 0.00028 0.00023 0.00619 0.00642 -2.10598 D10 0.00210 -0.00007 -0.00007 0.00205 0.00198 0.00408 D11 -3.09626 0.00007 0.00022 0.00185 0.00210 -3.09416 D12 -1.05530 0.00027 -0.00003 0.00624 0.00620 -1.04910 D13 1.06047 0.00042 -0.00019 0.00743 0.00723 1.06770 D14 1.06462 -0.00035 0.00022 -0.00135 -0.00110 1.06353 D15 3.10558 -0.00015 -0.00003 0.00304 0.00300 3.10858 D16 -1.06184 0.00000 -0.00019 0.00423 0.00403 -1.05780 D17 -0.98599 0.00047 0.00039 0.00384 0.00425 -0.98174 D18 1.05496 0.00067 0.00014 0.00823 0.00835 1.06332 D19 -3.11245 0.00082 -0.00001 0.00942 0.00938 -3.10307 D20 0.23206 -0.00412 -0.00328 -0.10197 -0.10621 0.12585 D21 3.02051 0.00395 0.00274 0.09688 0.10057 3.12108 D22 -1.90012 -0.00329 -0.00281 -0.09229 -0.09601 -1.99613 D23 0.88833 0.00478 0.00321 0.10656 0.11077 0.99910 D24 2.35249 -0.00458 -0.00338 -0.10578 -0.11015 2.24234 D25 -1.14224 0.00350 0.00264 0.09307 0.09662 -1.04562 D26 3.07621 0.00237 0.00122 0.14612 0.14827 -3.05871 D27 -0.17621 0.00793 0.00930 0.23352 0.24376 0.06755 D28 -0.43468 0.01232 0.00697 0.36126 0.36728 -0.06740 D29 2.59609 0.01787 0.01505 0.44865 0.46277 3.05886 Item Value Threshold Converged? Maximum Force 0.078607 0.000450 NO RMS Force 0.010475 0.000300 NO Maximum Displacement 0.494402 0.001800 NO RMS Displacement 0.098128 0.001200 NO Predicted change in Energy=-2.553501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.385464 1.333310 -0.164751 2 6 0 -2.079989 1.213751 -0.079177 3 1 0 -3.866779 2.291525 -0.164301 4 1 0 -4.032388 0.478873 -0.239719 5 1 0 -1.469571 2.094991 -0.004216 6 6 0 -1.334925 -0.115165 -0.082688 7 1 0 -1.682770 -0.730081 0.743385 8 1 0 -1.558147 -0.645876 -1.003458 9 6 0 0.192231 0.067538 0.030793 10 1 0 0.673595 -0.906597 -0.025166 11 1 0 0.541214 0.653779 -0.813672 12 6 0 0.615025 0.761018 1.327269 13 1 0 -0.150448 0.937937 2.064807 14 6 0 1.863246 0.985529 1.617946 15 1 0 2.136039 1.407635 2.573669 16 1 0 2.679628 0.760884 0.955262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313729 0.000000 3 H 1.072306 2.088411 0.000000 4 H 1.074334 2.092292 1.821763 0.000000 5 H 2.067988 1.074622 2.410572 3.038969 0.000000 6 C 2.511876 1.523532 3.494152 2.766559 2.215643 7 H 2.825147 2.147760 3.837172 2.819356 2.930084 8 H 2.821293 2.141221 3.829137 2.823159 2.918678 9 C 3.800041 2.547328 4.632465 4.253208 2.621712 10 H 4.638170 3.475775 5.555388 4.910380 3.688242 11 H 4.037531 2.779164 4.747030 4.612792 2.602992 12 C 4.307848 3.073460 4.965259 4.912587 2.810316 13 H 3.948744 2.897562 4.540070 4.537735 2.712880 14 C 5.554090 4.299001 6.141271 6.202106 3.869106 15 H 6.163721 4.984984 6.656693 6.843043 4.485351 16 H 6.194146 4.891738 6.815550 6.823392 4.462768 6 7 8 9 10 6 C 0.000000 7 H 1.086975 0.000000 8 H 1.085955 1.753306 0.000000 9 C 1.542226 2.158613 2.154636 0.000000 10 H 2.159589 2.484811 2.450653 1.088017 0.000000 11 H 2.155344 3.047228 2.476375 1.085628 1.753294 12 C 2.560856 2.800743 3.483434 1.529876 2.147894 13 H 2.669035 2.622299 3.728851 2.238803 2.906775 14 C 3.785760 4.035146 4.608597 2.480737 2.774027 15 H 4.628470 4.743740 5.537124 3.469938 3.774699 16 H 4.238093 4.615017 4.875888 2.742721 2.786736 11 12 13 14 15 11 H 0.000000 12 C 2.144896 0.000000 13 H 2.974018 1.077595 0.000000 14 C 2.787578 1.301135 2.063229 0.000000 15 H 3.819142 2.070050 2.389054 1.079813 0.000000 16 H 2.777303 2.097850 3.044958 1.075219 1.825656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783296 -0.562433 0.014418 2 6 0 1.517296 -0.338671 -0.255872 3 1 0 3.299346 -1.422023 -0.365893 4 1 0 3.361583 0.103702 0.627642 5 1 0 0.975163 -1.031851 -0.872642 6 6 0 0.729486 0.865161 0.245421 7 1 0 0.745652 0.884344 1.332106 8 1 0 1.207562 1.774717 -0.105933 9 6 0 -0.734784 0.851588 -0.238515 10 1 0 -1.233688 1.754415 0.107575 11 1 0 -0.747856 0.866327 -1.323964 12 6 0 -1.513674 -0.370220 0.252441 13 1 0 -1.023120 -1.015921 0.962114 14 6 0 -2.770594 -0.550766 -0.031304 15 1 0 -3.313965 -1.382464 0.391805 16 1 0 -3.336828 0.100805 -0.672342 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8252632 1.6133864 1.4609828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1801253380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684353596 A.U. after 12 cycles Convg = 0.5195D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002496484 0.000492546 0.000037975 2 6 0.003014175 -0.002538895 -0.000159429 3 1 -0.000237408 0.000813136 -0.000018543 4 1 -0.000391418 -0.000679575 -0.000008066 5 1 0.000482259 0.001013314 -0.000235800 6 6 0.000039223 0.001376867 0.000360900 7 1 0.000141727 0.000175682 -0.000975144 8 1 -0.000218763 -0.000432800 0.000997220 9 6 -0.003143948 0.004390811 0.001259275 10 1 -0.001066006 0.002269569 0.000335196 11 1 0.000062531 -0.000852794 -0.000688065 12 6 -0.014939771 -0.020677323 -0.007560915 13 1 -0.000352989 0.003686112 -0.003698103 14 6 0.019851205 0.011324473 0.016042687 15 1 0.001107667 -0.000767465 -0.004118266 16 1 -0.001852000 0.000406342 -0.001570921 ------------------------------------------------------------------- Cartesian Forces: Max 0.020677323 RMS 0.005786332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022534554 RMS 0.003323786 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.76D-02 DEPred=-2.55D-02 R= 6.89D-01 SS= 1.41D+00 RLast= 7.32D-01 DXNew= 1.4270D+00 2.1945D+00 Trust test= 6.89D-01 RLast= 7.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00255 0.00315 Eigenvalues --- 0.01416 0.02886 0.03069 0.03069 0.03934 Eigenvalues --- 0.03981 0.05292 0.05313 0.09151 0.09226 Eigenvalues --- 0.12709 0.12787 0.14001 0.15748 0.15907 Eigenvalues --- 0.16000 0.16000 0.16088 0.20060 0.21419 Eigenvalues --- 0.21983 0.22001 0.28259 0.28460 0.28512 Eigenvalues --- 0.32562 0.33871 0.33875 0.36031 0.37139 Eigenvalues --- 0.37221 0.37228 0.37230 0.37230 0.37233 Eigenvalues --- 0.57584 0.61286 RFO step: Lambda=-5.37096535D-03 EMin= 2.36586758D-03 Quartic linear search produced a step of -0.01309. Iteration 1 RMS(Cart)= 0.06544186 RMS(Int)= 0.01690204 Iteration 2 RMS(Cart)= 0.02108054 RMS(Int)= 0.00413318 Iteration 3 RMS(Cart)= 0.00057373 RMS(Int)= 0.00411167 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00411167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48259 0.00316 0.00013 0.00470 0.00483 2.48742 R2 2.02636 0.00083 0.00008 0.00258 0.00266 2.02902 R3 2.03020 0.00078 0.00008 0.00223 0.00232 2.03251 R4 2.03074 0.00109 0.00009 0.00325 0.00334 2.03408 R5 2.87906 -0.00097 0.00002 -0.00372 -0.00369 2.87536 R6 2.05408 -0.00089 -0.00003 -0.00299 -0.00303 2.05106 R7 2.05216 -0.00059 -0.00003 -0.00219 -0.00223 2.04993 R8 2.91439 -0.00036 0.00000 -0.00297 -0.00297 2.91141 R9 2.05605 -0.00252 -0.00001 -0.00851 -0.00852 2.04754 R10 2.05154 0.00009 -0.00005 0.00008 0.00003 2.05157 R11 2.89105 -0.00245 0.00024 -0.01338 -0.01315 2.87790 R12 2.03636 -0.00168 0.00006 -0.00795 -0.00789 2.02847 R13 2.45879 0.02253 0.00217 0.01782 0.01999 2.47878 R14 2.04055 -0.00367 0.00008 -0.01313 -0.01305 2.02750 R15 2.03187 -0.00052 -0.00001 -0.00342 -0.00343 2.02844 A1 2.12626 -0.00014 0.00002 -0.00107 -0.00106 2.12520 A2 2.13004 -0.00003 0.00000 -0.00037 -0.00037 2.12967 A3 2.02689 0.00017 -0.00002 0.00144 0.00142 2.02831 A4 2.08791 -0.00045 0.00004 -0.00292 -0.00289 2.08502 A5 2.17147 0.00052 -0.00004 0.00279 0.00275 2.17422 A6 2.02380 -0.00007 0.00000 0.00012 0.00012 2.02392 A7 1.91261 0.00036 -0.00001 0.00333 0.00332 1.91593 A8 1.90467 -0.00005 -0.00005 0.00116 0.00111 1.90578 A9 1.96141 -0.00022 -0.00005 0.00035 0.00030 1.96170 A10 1.87772 -0.00046 0.00000 -0.00731 -0.00730 1.87042 A11 1.90496 -0.00010 0.00001 -0.00052 -0.00051 1.90445 A12 1.90057 0.00045 0.00010 0.00262 0.00271 1.90328 A13 1.90524 0.00059 0.00005 -0.00044 -0.00047 1.90477 A14 1.90186 -0.00018 0.00001 0.00271 0.00274 1.90460 A15 1.97112 -0.00105 0.00018 -0.01027 -0.01012 1.96100 A16 1.87680 -0.00034 -0.00007 -0.00216 -0.00221 1.87459 A17 1.90410 -0.00039 -0.00007 -0.00675 -0.00688 1.89722 A18 1.90241 0.00141 -0.00011 0.01727 0.01719 1.91960 A19 2.04668 -0.00530 -0.00027 -0.00707 -0.02686 2.01982 A20 2.13253 0.00868 -0.00048 0.05485 0.03504 2.16757 A21 2.09466 -0.00283 0.00014 -0.00010 -0.01969 2.07497 A22 2.10312 0.00440 -0.00046 0.03343 0.03298 2.13609 A23 2.15874 -0.00435 0.00101 -0.04552 -0.04450 2.11425 A24 2.02123 -0.00003 -0.00061 0.01203 0.01142 2.03265 D1 0.00229 0.00001 0.00000 -0.00028 -0.00028 0.00201 D2 -3.13507 0.00005 -0.00002 0.00194 0.00192 -3.13316 D3 -3.13994 0.00002 0.00000 0.00001 0.00001 -3.13992 D4 0.00589 0.00006 -0.00002 0.00223 0.00221 0.00810 D5 -1.02046 0.00027 -0.00004 0.02569 0.02566 -0.99480 D6 1.03152 -0.00010 -0.00007 0.01946 0.01939 1.05091 D7 3.14158 0.00029 -0.00001 0.02379 0.02378 -3.11783 D8 2.12522 0.00031 -0.00005 0.02785 0.02780 2.15302 D9 -2.10598 -0.00006 -0.00008 0.02161 0.02153 -2.08445 D10 0.00408 0.00033 -0.00003 0.02594 0.02591 0.02999 D11 -3.09416 0.00010 -0.00003 0.03037 0.03035 -3.06381 D12 -1.04910 -0.00008 -0.00008 0.02906 0.02898 -1.02012 D13 1.06770 0.00089 -0.00009 0.04614 0.04604 1.11373 D14 1.06353 -0.00014 0.00001 0.02627 0.02629 1.08982 D15 3.10858 -0.00032 -0.00004 0.02496 0.02493 3.13351 D16 -1.05780 0.00064 -0.00005 0.04204 0.04198 -1.01582 D17 -0.98174 0.00020 -0.00006 0.03385 0.03380 -0.94794 D18 1.06332 0.00003 -0.00011 0.03254 0.03244 1.09575 D19 -3.10307 0.00099 -0.00012 0.04962 0.04949 -3.05358 D20 0.12585 -0.00174 0.00139 -0.14319 -0.14083 -0.01498 D21 3.12108 0.00224 -0.00132 0.22878 0.22657 -2.93554 D22 -1.99613 -0.00152 0.00126 -0.13100 -0.12884 -2.12497 D23 0.99910 0.00246 -0.00145 0.24098 0.23856 1.23765 D24 2.24234 -0.00168 0.00144 -0.13436 -0.13198 2.11035 D25 -1.04562 0.00230 -0.00126 0.23761 0.23541 -0.81021 D26 -3.05871 -0.00266 -0.00194 -0.28347 -0.28498 2.93950 D27 0.06755 -0.00100 -0.00319 -0.28861 -0.29137 -0.22382 D28 -0.06740 0.00126 -0.00481 0.09806 0.09283 0.02543 D29 3.05886 0.00292 -0.00606 0.09293 0.08644 -3.13789 Item Value Threshold Converged? Maximum Force 0.022535 0.000450 NO RMS Force 0.003324 0.000300 NO Maximum Displacement 0.386130 0.001800 NO RMS Displacement 0.082233 0.001200 NO Predicted change in Energy=-3.904497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.352333 1.363225 -0.130856 2 6 0 -2.046407 1.210478 -0.068938 3 1 0 -3.809260 2.334704 -0.113409 4 1 0 -4.021885 0.524492 -0.201979 5 1 0 -1.414603 2.078958 0.003051 6 6 0 -1.331752 -0.132482 -0.099301 7 1 0 -1.695114 -0.760150 0.708186 8 1 0 -1.565416 -0.639857 -1.029202 9 6 0 0.197060 0.013186 0.023677 10 1 0 0.656496 -0.962308 -0.082739 11 1 0 0.561685 0.634263 -0.788688 12 6 0 0.616597 0.607222 1.361734 13 1 0 -0.183757 0.858555 2.031433 14 6 0 1.826403 1.036943 1.630626 15 1 0 2.050205 1.611966 2.508343 16 1 0 2.652576 0.809856 0.984045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316285 0.000000 3 H 1.073712 2.091294 0.000000 4 H 1.075560 2.095420 1.824806 0.000000 5 H 2.070025 1.076390 2.411089 3.042420 0.000000 6 C 2.514137 1.521577 3.496463 2.771096 2.215357 7 H 2.821186 2.147255 3.837024 2.809372 2.938781 8 H 2.830624 2.139439 3.836864 2.841521 2.912086 9 C 3.800615 2.544648 4.632369 4.255802 2.620171 10 H 4.634774 3.467979 5.551055 4.910401 3.680504 11 H 4.035302 2.766263 4.738424 4.622270 2.572879 12 C 4.307177 3.082586 4.974782 4.895667 2.852683 13 H 3.869116 2.829288 4.463590 4.453195 2.668088 14 C 5.479834 4.232882 6.040409 6.150082 3.773449 15 H 6.017862 4.856522 6.459820 6.737858 4.301101 16 H 6.132549 4.832155 6.729406 6.785021 4.372061 6 7 8 9 10 6 C 0.000000 7 H 1.085373 0.000000 8 H 1.084778 1.746370 0.000000 9 C 1.540652 2.155673 2.154377 0.000000 10 H 2.154534 2.489277 2.436526 1.083511 0.000000 11 H 2.155981 3.046007 2.491141 1.085644 1.748253 12 C 2.545162 2.764207 3.468856 1.522920 2.133429 13 H 2.615353 2.579804 3.677187 2.211505 2.913982 14 C 3.786046 4.059744 4.625016 2.507014 2.881199 15 H 4.613084 4.784863 5.536935 3.487665 3.909350 16 H 4.235152 4.630705 4.893495 2.754369 2.874532 11 12 13 14 15 11 H 0.000000 12 C 2.151293 0.000000 13 H 2.925589 1.073421 0.000000 14 C 2.759482 1.311714 2.057477 0.000000 15 H 3.747267 2.092715 2.405340 1.072906 0.000000 16 H 2.746861 2.080606 3.023934 1.073405 1.824751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752590 -0.601008 0.017459 2 6 0 1.491587 -0.345490 -0.260372 3 1 0 3.245210 -1.481388 -0.350122 4 1 0 3.347855 0.058275 0.623953 5 1 0 0.933671 -1.034820 -0.870429 6 6 0 0.734472 0.885027 0.216914 7 1 0 0.767311 0.939025 1.300445 8 1 0 1.224708 1.775005 -0.163022 9 6 0 -0.735632 0.885142 -0.243958 10 1 0 -1.201650 1.816361 0.055465 11 1 0 -0.768519 0.839415 -1.328140 12 6 0 -1.529035 -0.271112 0.350075 13 1 0 -0.977794 -0.935166 0.988352 14 6 0 -2.726771 -0.625800 -0.050197 15 1 0 -3.185829 -1.546082 0.255535 16 1 0 -3.308231 0.008823 -0.691566 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2338333 1.6464447 1.4782266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3787726619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683197475 A.U. after 13 cycles Convg = 0.3108D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014884 0.000119957 0.000314096 2 6 -0.000054067 -0.000001513 -0.000074971 3 1 0.000206588 -0.000238318 -0.000073462 4 1 0.000140134 0.000116031 0.000088961 5 1 -0.000177684 -0.000073946 -0.000349792 6 6 -0.000331175 0.000344808 0.000085259 7 1 -0.000248870 -0.000096482 0.000129338 8 1 0.000043625 -0.000185056 -0.000365282 9 6 0.001682976 -0.009099964 0.005167903 10 1 -0.000202740 -0.002257701 -0.002558265 11 1 0.000547022 0.000119514 0.001680333 12 6 -0.009137427 0.019536316 -0.010664188 13 1 -0.001908753 -0.003414144 0.003087390 14 6 0.007265136 -0.005109218 0.003318072 15 1 0.000521786 -0.004147501 0.002752958 16 1 0.001668332 0.004387218 -0.002538349 ------------------------------------------------------------------- Cartesian Forces: Max 0.019536316 RMS 0.004270122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007849577 RMS 0.002024515 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.16D-03 DEPred=-3.90D-03 R=-2.96D-01 Trust test=-2.96D-01 RLast= 6.50D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00237 0.00300 0.01413 Eigenvalues --- 0.02146 0.02615 0.03068 0.03069 0.03961 Eigenvalues --- 0.04117 0.05251 0.05319 0.09054 0.09168 Eigenvalues --- 0.11438 0.12741 0.12945 0.15672 0.15829 Eigenvalues --- 0.16000 0.16000 0.16077 0.18985 0.21389 Eigenvalues --- 0.21958 0.21997 0.28181 0.28302 0.28465 Eigenvalues --- 0.32581 0.33871 0.33874 0.35626 0.36983 Eigenvalues --- 0.37164 0.37230 0.37230 0.37231 0.37276 Eigenvalues --- 0.45176 0.59815 RFO step: Lambda=-3.10321697D-03 EMin= 2.24923845D-03 Quartic linear search produced a step of -0.59528. Iteration 1 RMS(Cart)= 0.07929662 RMS(Int)= 0.01763396 Iteration 2 RMS(Cart)= 0.02184454 RMS(Int)= 0.00097570 Iteration 3 RMS(Cart)= 0.00070916 RMS(Int)= 0.00072016 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00072016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48742 -0.00035 -0.00288 0.00787 0.00500 2.49242 R2 2.02902 -0.00030 -0.00158 0.00263 0.00105 2.03007 R3 2.03251 -0.00018 -0.00138 0.00233 0.00096 2.03347 R4 2.03408 -0.00019 -0.00199 0.00364 0.00165 2.03573 R5 2.87536 -0.00012 0.00220 -0.00543 -0.00323 2.87214 R6 2.05106 0.00024 0.00180 -0.00403 -0.00223 2.04883 R7 2.04993 0.00039 0.00132 -0.00252 -0.00119 2.04874 R8 2.91141 0.00045 0.00177 -0.00117 0.00060 2.91201 R9 2.04754 0.00220 0.00507 -0.00960 -0.00453 2.04301 R10 2.05157 -0.00101 -0.00002 -0.00083 -0.00085 2.05072 R11 2.87790 0.00040 0.00783 -0.01764 -0.00981 2.86809 R12 2.02847 0.00255 0.00470 -0.00655 -0.00186 2.02661 R13 2.47878 0.00785 -0.01190 0.06892 0.05702 2.53580 R14 2.02750 0.00014 0.00777 -0.01841 -0.01064 2.01686 R15 2.02844 0.00188 0.00204 -0.00141 0.00064 2.02908 A1 2.12520 -0.00008 0.00063 -0.00122 -0.00060 2.12461 A2 2.12967 0.00000 0.00022 -0.00134 -0.00112 2.12855 A3 2.02831 0.00008 -0.00085 0.00256 0.00172 2.03003 A4 2.08502 -0.00014 0.00172 -0.00603 -0.00432 2.08071 A5 2.17422 0.00008 -0.00164 0.00496 0.00332 2.17754 A6 2.02392 0.00007 -0.00007 0.00106 0.00098 2.02490 A7 1.91593 0.00005 -0.00198 0.00446 0.00249 1.91842 A8 1.90578 -0.00002 -0.00066 -0.00163 -0.00230 1.90348 A9 1.96170 -0.00012 -0.00018 0.00217 0.00199 1.96370 A10 1.87042 -0.00002 0.00435 -0.01150 -0.00714 1.86327 A11 1.90445 0.00000 0.00030 -0.00162 -0.00132 1.90314 A12 1.90328 0.00010 -0.00162 0.00745 0.00584 1.90912 A13 1.90477 -0.00117 0.00028 0.00092 0.00124 1.90601 A14 1.90460 0.00106 -0.00163 0.00345 0.00180 1.90640 A15 1.96100 -0.00054 0.00602 -0.01019 -0.00415 1.95685 A16 1.87459 -0.00031 0.00132 -0.00683 -0.00552 1.86907 A17 1.89722 0.00233 0.00409 -0.00543 -0.00131 1.89592 A18 1.91960 -0.00137 -0.01023 0.01802 0.00778 1.92738 A19 2.01982 -0.00059 0.01599 -0.03631 -0.01698 2.00284 A20 2.16757 0.00228 -0.02086 0.06037 0.04285 2.21041 A21 2.07497 -0.00050 0.01172 -0.02017 -0.00512 2.06985 A22 2.13609 -0.00179 -0.01963 0.03551 0.01577 2.15186 A23 2.11425 0.00265 0.02649 -0.04266 -0.01629 2.09796 A24 2.03265 -0.00086 -0.00680 0.00656 -0.00036 2.03230 D1 0.00201 0.00005 0.00017 0.00008 0.00025 0.00225 D2 -3.13316 0.00007 -0.00114 0.00358 0.00244 -3.13072 D3 -3.13992 0.00006 -0.00001 0.00068 0.00067 -3.13925 D4 0.00810 0.00008 -0.00132 0.00418 0.00286 0.01096 D5 -0.99480 0.00021 -0.01527 0.05005 0.03478 -0.96003 D6 1.05091 0.00021 -0.01154 0.03778 0.02624 1.07715 D7 -3.11783 0.00025 -0.01415 0.04750 0.03335 -3.08448 D8 2.15302 0.00023 -0.01655 0.05347 0.03692 2.18994 D9 -2.08445 0.00023 -0.01281 0.04119 0.02838 -2.05607 D10 0.02999 0.00027 -0.01542 0.05092 0.03549 0.06548 D11 -3.06381 0.00085 -0.01806 0.04872 0.03064 -3.03317 D12 -1.02012 0.00042 -0.01725 0.04299 0.02574 -0.99439 D13 1.11373 -0.00095 -0.02740 0.06152 0.03412 1.14785 D14 1.08982 0.00086 -0.01565 0.04274 0.02708 1.11690 D15 3.13351 0.00043 -0.01484 0.03701 0.02217 -3.12750 D16 -1.01582 -0.00094 -0.02499 0.05554 0.03055 -0.98527 D17 -0.94794 0.00082 -0.02012 0.05323 0.03311 -0.91483 D18 1.09575 0.00039 -0.01931 0.04750 0.02820 1.12395 D19 -3.05358 -0.00097 -0.02946 0.06603 0.03658 -3.01700 D20 -0.01498 0.00321 0.08383 0.07904 0.16251 0.14753 D21 -2.93554 -0.00297 -0.13487 0.06235 -0.07219 -3.00773 D22 -2.12497 0.00344 0.07670 0.08812 0.16449 -1.96048 D23 1.23765 -0.00274 -0.14201 0.07143 -0.07021 1.16744 D24 2.11035 0.00323 0.07857 0.08927 0.16749 2.27785 D25 -0.81021 -0.00295 -0.14014 0.07258 -0.06721 -0.87742 D26 2.93950 0.00744 0.16964 0.15552 0.32569 -3.01800 D27 -0.22382 0.00726 0.17345 0.12194 0.29590 0.07208 D28 0.02543 0.00107 -0.05526 0.13980 0.08402 0.10945 D29 -3.13789 0.00089 -0.05146 0.10621 0.05424 -3.08365 Item Value Threshold Converged? Maximum Force 0.007850 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.428632 0.001800 NO RMS Displacement 0.096278 0.001200 NO Predicted change in Energy=-2.770465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.367365 1.365443 -0.144369 2 6 0 -2.057191 1.215198 -0.123172 3 1 0 -3.824105 2.337049 -0.182014 4 1 0 -4.037546 0.523781 -0.124901 5 1 0 -1.427359 2.088957 -0.141996 6 6 0 -1.338946 -0.123672 -0.083784 7 1 0 -1.690928 -0.706960 0.759638 8 1 0 -1.587177 -0.685052 -0.977433 9 6 0 0.191130 0.030302 0.014972 10 1 0 0.652860 -0.943470 -0.070972 11 1 0 0.545049 0.625900 -0.820283 12 6 0 0.618898 0.655289 1.330230 13 1 0 -0.167370 0.767362 2.050888 14 6 0 1.856697 1.052274 1.663271 15 1 0 2.121694 1.385143 2.642074 16 1 0 2.652154 1.001506 0.943832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318931 0.000000 3 H 1.074266 2.093800 0.000000 4 H 1.076066 2.097586 1.826681 0.000000 5 H 2.070531 1.077264 2.409884 3.043542 0.000000 6 C 2.517065 1.519869 3.498687 2.775487 2.215160 7 H 2.814697 2.146670 3.834467 2.793519 2.949503 8 H 2.840351 2.135797 3.843128 2.862237 2.901487 9 C 3.804061 2.545194 4.634868 4.259670 2.623397 10 H 4.636665 3.465104 5.551337 4.914839 3.678039 11 H 4.038659 2.757697 4.735496 4.636180 2.547745 12 C 4.309182 3.096341 4.985526 4.880284 2.900004 13 H 3.926426 2.915221 4.563056 4.446533 2.853582 14 C 5.536828 4.305397 6.109602 6.182149 3.888281 15 H 6.155844 5.013835 6.650874 6.806933 4.565324 16 H 6.127906 4.833434 6.707692 6.791354 4.359358 6 7 8 9 10 6 C 0.000000 7 H 1.084194 0.000000 8 H 1.084147 1.740304 0.000000 9 C 1.540972 2.154118 2.158466 0.000000 10 H 2.153955 2.497837 2.430270 1.081116 0.000000 11 H 2.157250 3.045039 2.507923 1.085194 1.742415 12 C 2.537591 2.741641 3.462454 1.517728 2.126158 13 H 2.592943 2.482374 3.646379 2.194705 2.846402 14 C 3.827164 4.061663 4.674600 2.556449 2.905136 15 H 4.656485 4.738834 5.580525 3.530487 3.865298 16 H 4.272106 4.670668 4.950521 2.804042 2.968153 11 12 13 14 15 11 H 0.000000 12 C 2.151981 0.000000 13 H 2.961616 1.072438 0.000000 14 C 2.840819 1.341887 2.080449 0.000000 15 H 3.879455 2.124151 2.443557 1.067277 0.000000 16 H 2.773638 2.098404 3.038109 1.073741 1.820052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763510 -0.611566 0.030272 2 6 0 1.515029 -0.327571 -0.286304 3 1 0 3.269363 -1.466826 -0.378006 4 1 0 3.331544 -0.001208 0.710506 5 1 0 0.986819 -0.970434 -0.970568 6 6 0 0.738626 0.869013 0.238468 7 1 0 0.748617 0.869167 1.322615 8 1 0 1.234307 1.779507 -0.078829 9 6 0 -0.722510 0.884937 -0.250841 10 1 0 -1.191802 1.807785 0.060489 11 1 0 -0.736245 0.870387 -1.335851 12 6 0 -1.523963 -0.278008 0.304793 13 1 0 -1.018896 -0.853304 1.055836 14 6 0 -2.772849 -0.627376 -0.040009 15 1 0 -3.327844 -1.388618 0.461558 16 1 0 -3.282927 -0.103036 -0.826017 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2817490 1.6147047 1.4609190 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4960073082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684364989 A.U. after 13 cycles Convg = 0.7327D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003101221 -0.000812490 0.000469562 2 6 -0.003087062 0.002206349 0.000337035 3 1 0.000422214 -0.000723653 -0.000044241 4 1 0.000254993 0.000511331 0.000056542 5 1 -0.000151665 -0.000771221 -0.000145342 6 6 -0.000523844 0.000423816 -0.000527978 7 1 -0.000578850 -0.000276677 0.001151783 8 1 0.000900484 -0.000326044 -0.001258368 9 6 0.002284927 0.004720483 -0.001328350 10 1 0.000613483 -0.003226769 -0.000522953 11 1 0.000736274 0.000210583 -0.000345233 12 6 0.025299643 0.012568352 0.013491889 13 1 -0.001121701 -0.002637445 0.004425751 14 6 -0.027837456 -0.015923644 -0.019254021 15 1 -0.003110632 0.005145798 0.002908471 16 1 0.002797969 -0.001088768 0.000585453 ------------------------------------------------------------------- Cartesian Forces: Max 0.027837456 RMS 0.007265404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033388671 RMS 0.004468473 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -1.14D-05 DEPred=-2.77D-03 R= 4.11D-03 Trust test= 4.11D-03 RLast= 4.67D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00237 0.00240 0.00341 0.01410 Eigenvalues --- 0.02591 0.03060 0.03069 0.03081 0.03935 Eigenvalues --- 0.04053 0.05266 0.05312 0.09049 0.09206 Eigenvalues --- 0.12625 0.12787 0.13736 0.15748 0.15995 Eigenvalues --- 0.16000 0.16010 0.16107 0.19098 0.21493 Eigenvalues --- 0.21963 0.21995 0.28202 0.28344 0.28483 Eigenvalues --- 0.32553 0.33871 0.33875 0.36219 0.37006 Eigenvalues --- 0.37146 0.37230 0.37230 0.37234 0.37243 Eigenvalues --- 0.59276 0.65486 RFO step: Lambda=-1.18961598D-03 EMin= 2.14391988D-03 Quartic linear search produced a step of -0.50481. Iteration 1 RMS(Cart)= 0.04771166 RMS(Int)= 0.00703694 Iteration 2 RMS(Cart)= 0.00612460 RMS(Int)= 0.00214076 Iteration 3 RMS(Cart)= 0.00010691 RMS(Int)= 0.00213838 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00213838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49242 -0.00388 -0.00496 0.00069 -0.00427 2.48814 R2 2.03007 -0.00083 -0.00187 0.00115 -0.00072 2.02934 R3 2.03347 -0.00056 -0.00165 0.00120 -0.00046 2.03301 R4 2.03573 -0.00071 -0.00252 0.00168 -0.00084 2.03489 R5 2.87214 0.00009 0.00349 -0.00191 0.00158 2.87372 R6 2.04883 0.00123 0.00265 -0.00089 0.00176 2.05059 R7 2.04874 0.00100 0.00172 -0.00047 0.00125 2.04999 R8 2.91201 -0.00036 0.00120 -0.00178 -0.00058 2.91143 R9 2.04301 0.00321 0.00658 -0.00157 0.00502 2.04803 R10 2.05072 0.00062 0.00041 -0.00012 0.00029 2.05101 R11 2.86809 -0.00005 0.01159 -0.00759 0.00400 2.87209 R12 2.02661 0.00352 0.00492 -0.00049 0.00443 2.03104 R13 2.53580 -0.03339 -0.03887 -0.00448 -0.04335 2.49244 R14 2.01686 0.00350 0.01196 -0.00505 0.00691 2.02377 R15 2.02908 0.00173 0.00141 0.00059 0.00200 2.03107 A1 2.12461 -0.00018 0.00083 -0.00097 -0.00013 2.12447 A2 2.12855 0.00021 0.00075 0.00050 0.00125 2.12980 A3 2.03003 -0.00003 -0.00159 0.00047 -0.00112 2.02891 A4 2.08071 0.00059 0.00364 -0.00001 0.00363 2.08434 A5 2.17754 -0.00051 -0.00307 0.00063 -0.00243 2.17511 A6 2.02490 -0.00008 -0.00056 -0.00062 -0.00118 2.02372 A7 1.91842 -0.00022 -0.00293 0.00085 -0.00209 1.91633 A8 1.90348 0.00093 0.00060 0.00344 0.00404 1.90752 A9 1.96370 -0.00079 -0.00116 -0.00224 -0.00339 1.96030 A10 1.86327 0.00028 0.00729 -0.00161 0.00568 1.86895 A11 1.90314 0.00044 0.00092 -0.00025 0.00067 1.90381 A12 1.90912 -0.00059 -0.00432 -0.00016 -0.00447 1.90465 A13 1.90601 -0.00025 -0.00039 -0.00180 -0.00213 1.90388 A14 1.90640 0.00027 -0.00229 0.00082 -0.00151 1.90489 A15 1.95685 -0.00046 0.00720 -0.00803 -0.00082 1.95604 A16 1.86907 -0.00007 0.00390 -0.00113 0.00276 1.87183 A17 1.89592 0.00084 0.00413 0.00497 0.00915 1.90506 A18 1.92738 -0.00031 -0.01260 0.00541 -0.00722 1.92016 A19 2.00284 0.00496 0.02213 -0.00804 0.01512 2.01796 A20 2.21041 -0.00770 -0.03932 0.01648 -0.02181 2.18860 A21 2.06985 0.00274 0.01253 -0.00817 0.00538 2.07523 A22 2.15186 -0.00526 -0.02461 0.01380 -0.02080 2.13106 A23 2.09796 0.00448 0.03069 -0.01599 0.00470 2.10265 A24 2.03230 0.00088 -0.00559 0.01287 -0.00293 2.02936 D1 0.00225 0.00010 0.00002 0.00145 0.00147 0.00372 D2 -3.13072 0.00002 -0.00220 0.00147 -0.00073 -3.13145 D3 -3.13925 0.00010 -0.00035 0.00160 0.00125 -3.13800 D4 0.01096 0.00002 -0.00256 0.00161 -0.00095 0.01002 D5 -0.96003 -0.00005 -0.03051 0.04521 0.01470 -0.94533 D6 1.07715 0.00071 -0.02303 0.04574 0.02271 1.09986 D7 -3.08448 0.00009 -0.02884 0.04646 0.01762 -3.06686 D8 2.18994 -0.00013 -0.03267 0.04522 0.01255 2.20249 D9 -2.05607 0.00063 -0.02520 0.04575 0.02056 -2.03551 D10 0.06548 0.00001 -0.03100 0.04647 0.01547 0.08096 D11 -3.03317 -0.00016 -0.03079 0.01690 -0.01389 -3.04706 D12 -0.99439 -0.00024 -0.02762 0.01499 -0.01263 -1.00702 D13 1.14785 -0.00076 -0.04046 0.01704 -0.02342 1.12443 D14 1.11690 0.00035 -0.02694 0.01750 -0.00944 1.10745 D15 -3.12750 0.00027 -0.02378 0.01559 -0.00819 -3.13569 D16 -0.98527 -0.00025 -0.03662 0.01764 -0.01897 -1.00424 D17 -0.91483 0.00009 -0.03378 0.01967 -0.01412 -0.92895 D18 1.12395 0.00001 -0.03061 0.01775 -0.01286 1.11109 D19 -3.01700 -0.00051 -0.04345 0.01980 -0.02365 -3.04064 D20 0.14753 0.00050 -0.01094 0.07368 0.06265 0.21018 D21 -3.00773 0.00065 -0.07793 0.09675 0.01884 -2.98889 D22 -1.96048 0.00053 -0.01799 0.07768 0.05965 -1.90083 D23 1.16744 0.00067 -0.08498 0.10075 0.01584 1.18328 D24 2.27785 0.00030 -0.01793 0.07302 0.05506 2.33290 D25 -0.87742 0.00045 -0.08491 0.09609 0.01125 -0.86617 D26 -3.01800 -0.00411 -0.02055 -0.18720 -0.20672 3.05846 D27 0.07208 -0.00167 -0.00229 0.07003 0.06692 0.13900 D28 0.10945 -0.00395 -0.08927 -0.16333 -0.25179 -0.14234 D29 -3.08365 -0.00151 -0.07102 0.09389 0.02186 -3.06179 Item Value Threshold Converged? Maximum Force 0.033389 0.000450 NO RMS Force 0.004468 0.000300 NO Maximum Displacement 0.251541 0.001800 NO RMS Displacement 0.051720 0.001200 NO Predicted change in Energy=-1.944100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343532 1.380684 -0.128272 2 6 0 -2.037080 1.217578 -0.114237 3 1 0 -3.790515 2.356899 -0.149082 4 1 0 -4.022794 0.546460 -0.119704 5 1 0 -1.395875 2.082655 -0.120296 6 6 0 -1.334825 -0.131164 -0.097459 7 1 0 -1.703415 -0.727166 0.731048 8 1 0 -1.572373 -0.670299 -1.008347 9 6 0 0.194882 0.007181 0.022987 10 1 0 0.647488 -0.973506 -0.066235 11 1 0 0.563931 0.608204 -0.801969 12 6 0 0.609658 0.629258 1.346207 13 1 0 -0.164008 0.700999 2.088802 14 6 0 1.830927 1.017348 1.658463 15 1 0 2.050988 1.518254 2.579098 16 1 0 2.607038 1.025665 0.914978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316669 0.000000 3 H 1.073883 2.091364 0.000000 4 H 1.075825 2.096065 1.825515 0.000000 5 H 2.070313 1.076819 2.410465 3.043123 0.000000 6 C 2.514267 1.520707 3.496218 2.772156 2.214779 7 H 2.805610 2.146595 3.826496 2.779464 2.952027 8 H 2.849222 2.139968 3.849989 2.876586 2.898024 9 C 3.798653 2.542744 4.629706 4.254406 2.618899 10 H 4.634037 3.465553 5.549265 4.911689 3.676735 11 H 4.039661 2.758545 4.737658 4.637601 2.545491 12 C 4.285608 3.079649 4.958039 4.859563 2.878394 13 H 3.935322 2.937453 4.571836 4.448776 2.882114 14 C 5.486297 4.259581 6.054934 6.135932 3.835506 15 H 6.037352 4.904769 6.501496 6.717048 4.414310 16 H 6.051751 4.760667 6.620657 6.727174 4.267591 6 7 8 9 10 6 C 0.000000 7 H 1.085127 0.000000 8 H 1.084810 1.745251 0.000000 9 C 1.540665 2.155028 2.155416 0.000000 10 H 2.154084 2.494612 2.430493 1.083771 0.000000 11 H 2.155986 3.045360 2.498191 1.085348 1.746452 12 C 2.538390 2.751111 3.463240 1.519846 2.136651 13 H 2.615921 2.500584 3.668280 2.208569 2.847222 14 C 3.797937 4.049074 4.641388 2.524255 2.887665 15 H 4.620418 4.748972 5.548718 3.501739 3.895698 16 H 4.231024 4.656850 4.903361 2.766127 2.966361 11 12 13 14 15 11 H 0.000000 12 C 2.148766 0.000000 13 H 2.982459 1.074780 0.000000 14 C 2.797571 1.318945 2.065196 0.000000 15 H 3.804095 2.094699 2.411328 1.070935 0.000000 16 H 2.701197 2.081496 3.026874 1.074797 1.822397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743644 -0.619037 0.030308 2 6 0 1.499444 -0.328876 -0.288112 3 1 0 3.241202 -1.483805 -0.366977 4 1 0 3.318812 -0.005495 0.701238 5 1 0 0.961430 -0.974356 -0.961488 6 6 0 0.736420 0.882602 0.224396 7 1 0 0.762855 0.901748 1.309032 8 1 0 1.225080 1.786944 -0.122288 9 6 0 -0.731352 0.890605 -0.243826 10 1 0 -1.197748 1.817827 0.068095 11 1 0 -0.759042 0.865421 -1.328528 12 6 0 -1.518354 -0.279079 0.323973 13 1 0 -1.034283 -0.825855 1.112556 14 6 0 -2.742323 -0.620059 -0.029933 15 1 0 -3.220570 -1.499541 0.350454 16 1 0 -3.222609 -0.139830 -0.862935 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1284043 1.6424685 1.4799190 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1805297988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684889608 A.U. after 11 cycles Convg = 0.6798D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387971 0.000010361 0.000369057 2 6 -0.000607464 0.000465177 0.000173798 3 1 0.000193150 -0.000404844 -0.000055912 4 1 0.000254524 0.000296297 0.000075819 5 1 -0.000224028 -0.000434479 -0.000307972 6 6 -0.000236218 0.000636697 -0.000450521 7 1 -0.000407401 -0.000254319 0.000209049 8 1 0.000147005 -0.000045475 -0.000580614 9 6 0.000493097 0.001329613 0.000738414 10 1 0.000203635 -0.001384096 -0.000123483 11 1 0.000794877 -0.000073598 0.000035451 12 6 0.003231266 -0.005389191 0.006348735 13 1 -0.001673770 0.000535877 0.000461601 14 6 -0.007781134 0.014797877 -0.013746473 15 1 0.001428695 -0.005535888 0.004409079 16 1 0.003795796 -0.004550008 0.002443972 ------------------------------------------------------------------- Cartesian Forces: Max 0.014797877 RMS 0.003687981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006492046 RMS 0.001638089 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -5.25D-04 DEPred=-1.94D-03 R= 2.70D-01 Trust test= 2.70D-01 RLast= 3.61D-01 DXMaxT set to 3.57D-01 ITU= 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00237 0.00245 0.01413 0.02237 Eigenvalues --- 0.02938 0.03069 0.03071 0.03955 0.04017 Eigenvalues --- 0.05172 0.05292 0.05342 0.08982 0.09160 Eigenvalues --- 0.12461 0.12758 0.14297 0.15801 0.15975 Eigenvalues --- 0.16000 0.16003 0.16275 0.18332 0.21533 Eigenvalues --- 0.21974 0.22004 0.28157 0.28343 0.28483 Eigenvalues --- 0.32573 0.33870 0.33875 0.36146 0.36912 Eigenvalues --- 0.37158 0.37230 0.37230 0.37232 0.37242 Eigenvalues --- 0.59303 0.65722 RFO step: Lambda=-1.52076371D-03 EMin= 1.26976451D-03 Quartic linear search produced a step of -0.41676. Iteration 1 RMS(Cart)= 0.01691768 RMS(Int)= 0.00098980 Iteration 2 RMS(Cart)= 0.00122741 RMS(Int)= 0.00031844 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00031844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48814 -0.00085 0.00178 -0.00270 -0.00092 2.48722 R2 2.02934 -0.00045 0.00030 -0.00124 -0.00094 2.02841 R3 2.03301 -0.00039 0.00019 -0.00103 -0.00084 2.03217 R4 2.03489 -0.00048 0.00035 -0.00147 -0.00112 2.03377 R5 2.87372 -0.00006 -0.00066 0.00150 0.00084 2.87456 R6 2.05059 0.00044 -0.00073 0.00172 0.00098 2.05157 R7 2.04999 0.00048 -0.00052 0.00122 0.00070 2.05070 R8 2.91143 0.00051 0.00024 0.00065 0.00089 2.91233 R9 2.04803 0.00135 -0.00209 0.00419 0.00210 2.05013 R10 2.05101 0.00020 -0.00012 0.00042 0.00030 2.05131 R11 2.87209 -0.00040 -0.00167 0.00601 0.00434 2.87643 R12 2.03104 0.00156 -0.00184 0.00349 0.00164 2.03268 R13 2.49244 -0.00261 0.01807 -0.02074 -0.00268 2.48977 R14 2.02377 0.00149 -0.00288 0.00704 0.00416 2.02793 R15 2.03107 0.00102 -0.00083 0.00123 0.00040 2.03147 A1 2.12447 0.00000 0.00006 0.00024 0.00030 2.12477 A2 2.12980 -0.00001 -0.00052 0.00040 -0.00012 2.12968 A3 2.02891 0.00001 0.00047 -0.00065 -0.00018 2.02873 A4 2.08434 0.00005 -0.00151 0.00175 0.00024 2.08457 A5 2.17511 0.00005 0.00101 -0.00151 -0.00049 2.17462 A6 2.02372 -0.00010 0.00049 -0.00024 0.00026 2.02398 A7 1.91633 -0.00013 0.00087 -0.00179 -0.00091 1.91542 A8 1.90752 0.00013 -0.00168 0.00085 -0.00083 1.90669 A9 1.96030 -0.00013 0.00141 -0.00073 0.00069 1.96099 A10 1.86895 0.00003 -0.00237 0.00360 0.00124 1.87019 A11 1.90381 0.00012 -0.00028 0.00048 0.00020 1.90401 A12 1.90465 0.00000 0.00186 -0.00221 -0.00034 1.90431 A13 1.90388 -0.00010 0.00089 -0.00030 0.00059 1.90447 A14 1.90489 0.00014 0.00063 -0.00116 -0.00051 1.90438 A15 1.95604 0.00034 0.00034 0.00440 0.00474 1.96078 A16 1.87183 -0.00005 -0.00115 0.00130 0.00014 1.87198 A17 1.90506 0.00017 -0.00381 0.00276 -0.00106 1.90400 A18 1.92016 -0.00052 0.00301 -0.00708 -0.00406 1.91609 A19 2.01796 0.00079 -0.00630 0.01292 0.00633 2.02430 A20 2.18860 -0.00280 0.00909 -0.02125 -0.01245 2.17615 A21 2.07523 0.00205 -0.00224 0.01002 0.00750 2.08273 A22 2.13106 -0.00114 0.00867 -0.00957 -0.00239 2.12867 A23 2.10265 0.00427 -0.00196 0.02614 0.02269 2.12534 A24 2.02936 -0.00103 0.00122 -0.00005 -0.00032 2.02904 D1 0.00372 0.00007 -0.00061 0.00053 -0.00008 0.00364 D2 -3.13145 0.00005 0.00030 -0.00080 -0.00050 -3.13194 D3 -3.13800 0.00008 -0.00052 0.00041 -0.00012 -3.13812 D4 0.01002 0.00006 0.00039 -0.00093 -0.00053 0.00948 D5 -0.94533 0.00024 -0.00613 0.02402 0.01789 -0.92744 D6 1.09986 0.00027 -0.00947 0.02784 0.01837 1.11823 D7 -3.06686 0.00027 -0.00735 0.02515 0.01781 -3.04905 D8 2.20249 0.00022 -0.00523 0.02272 0.01748 2.21998 D9 -2.03551 0.00025 -0.00857 0.02654 0.01797 -2.01754 D10 0.08096 0.00025 -0.00645 0.02385 0.01741 0.09836 D11 -3.04706 -0.00003 0.00579 -0.00200 0.00379 -3.04326 D12 -1.00702 -0.00006 0.00526 -0.00126 0.00400 -1.00301 D13 1.12443 -0.00040 0.00976 -0.00811 0.00165 1.12608 D14 1.10745 0.00014 0.00394 0.00042 0.00435 1.11181 D15 -3.13569 0.00011 0.00341 0.00115 0.00457 -3.13113 D16 -1.00424 -0.00022 0.00791 -0.00570 0.00221 -1.00203 D17 -0.92895 0.00004 0.00588 -0.00293 0.00295 -0.92600 D18 1.11109 0.00001 0.00536 -0.00220 0.00316 1.11425 D19 -3.04064 -0.00032 0.00985 -0.00905 0.00080 -3.03984 D20 0.21018 0.00021 -0.02611 0.03504 0.00893 0.21911 D21 -2.98889 0.00093 -0.00785 0.07051 0.06266 -2.92623 D22 -1.90083 0.00000 -0.02486 0.03069 0.00583 -1.89500 D23 1.18328 0.00072 -0.00660 0.06616 0.05956 1.24285 D24 2.33290 0.00027 -0.02294 0.03159 0.00863 2.34153 D25 -0.86617 0.00098 -0.00469 0.06706 0.06237 -0.80381 D26 3.05846 0.00580 0.08615 -0.00274 0.08343 -3.14130 D27 0.13900 -0.00549 -0.02789 -0.09280 -0.12069 0.01831 D28 -0.14234 0.00649 0.10493 0.03383 0.13877 -0.00357 D29 -3.06179 -0.00480 -0.00911 -0.05623 -0.06535 -3.12714 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.085764 0.001800 NO RMS Displacement 0.016898 0.001200 NO Predicted change in Energy=-1.418280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343405 1.381545 -0.126415 2 6 0 -2.037433 1.217974 -0.122503 3 1 0 -3.790225 2.357226 -0.149991 4 1 0 -4.022538 0.547986 -0.106391 5 1 0 -1.396088 2.082052 -0.140002 6 6 0 -1.336086 -0.131688 -0.101980 7 1 0 -1.711866 -0.727778 0.723910 8 1 0 -1.567637 -0.669046 -1.015901 9 6 0 0.193385 0.004412 0.029547 10 1 0 0.646561 -0.977090 -0.061293 11 1 0 0.568197 0.609267 -0.790203 12 6 0 0.607257 0.622897 1.357367 13 1 0 -0.162198 0.690444 2.105963 14 6 0 1.817856 1.062733 1.634633 15 1 0 2.062046 1.491686 2.587518 16 1 0 2.612668 1.026431 0.911725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316181 0.000000 3 H 1.073387 2.090678 0.000000 4 H 1.075380 2.095181 1.824615 0.000000 5 H 2.069526 1.076225 2.409920 3.041829 0.000000 6 C 2.513921 1.521150 3.495683 2.771101 2.214880 7 H 2.798967 2.146710 3.821065 2.766980 2.956553 8 H 2.854726 2.140026 3.853313 2.887025 2.892260 9 C 3.798645 2.544091 4.630024 4.252994 2.621405 10 H 4.635432 3.467835 5.550731 4.912064 3.679262 11 H 4.041986 2.757835 4.739312 4.641788 2.539739 12 C 4.287760 3.088449 4.961641 4.856253 2.895625 13 H 3.947304 2.959874 4.585856 4.451632 2.916062 14 C 5.462742 4.239680 6.025876 6.116071 3.810221 15 H 6.049501 4.921875 6.518604 6.720853 4.443714 16 H 6.056290 4.767574 6.625353 6.729891 4.276751 6 7 8 9 10 6 C 0.000000 7 H 1.085647 0.000000 8 H 1.085182 1.746767 0.000000 9 C 1.541138 2.155974 2.155854 0.000000 10 H 2.155748 2.498175 2.430811 1.084881 0.000000 11 H 2.156144 3.046131 2.499361 1.085506 1.747564 12 C 2.544735 2.757521 3.468671 1.522142 2.138714 13 H 2.632286 2.514537 3.683681 2.215532 2.851624 14 C 3.793392 4.061315 4.635294 2.516992 2.899823 15 H 4.627747 4.758305 5.552295 3.499584 3.887757 16 H 4.238101 4.670559 4.905643 2.770503 2.970932 11 12 13 14 15 11 H 0.000000 12 C 2.147968 0.000000 13 H 2.987950 1.075649 0.000000 14 C 2.765341 1.317529 2.069146 0.000000 15 H 3.797268 2.093914 2.412705 1.073135 0.000000 16 H 2.692666 2.093588 3.039568 1.075007 1.824261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738727 -0.624532 0.032547 2 6 0 1.498348 -0.327896 -0.292724 3 1 0 3.234051 -1.491293 -0.361837 4 1 0 3.312940 -0.014353 0.706642 5 1 0 0.960926 -0.969814 -0.969022 6 6 0 0.738926 0.887628 0.216862 7 1 0 0.775384 0.914660 1.301559 8 1 0 1.224530 1.789201 -0.142269 9 6 0 -0.733465 0.892123 -0.238275 10 1 0 -1.196978 1.824192 0.067292 11 1 0 -0.770456 0.854370 -1.322494 12 6 0 -1.523012 -0.271204 0.344992 13 1 0 -1.044817 -0.812840 1.141848 14 6 0 -2.723288 -0.638383 -0.055509 15 1 0 -3.241265 -1.467137 0.387757 16 1 0 -3.231738 -0.133405 -0.856831 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0307534 1.6476527 1.4835343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1409296157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686415250 A.U. after 10 cycles Convg = 0.6855D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062870 -0.000027268 0.000371003 2 6 0.000000655 -0.000077526 0.000333066 3 1 0.000055005 -0.000048588 -0.000110567 4 1 0.000025991 0.000035723 0.000129356 5 1 0.000092276 -0.000139954 -0.000313829 6 6 -0.000222340 0.000677316 -0.000011947 7 1 -0.000337369 -0.000181234 -0.000202684 8 1 0.000245853 -0.000028449 -0.000311484 9 6 0.000379048 0.000811711 0.001500262 10 1 -0.000281832 -0.000848957 -0.000025835 11 1 0.000730485 -0.000397999 0.000130259 12 6 0.001409433 0.001155327 -0.000372234 13 1 -0.000398163 -0.000942315 0.000419061 14 6 -0.002063860 0.000930111 -0.002045121 15 1 -0.000129605 -0.000820118 0.000421388 16 1 0.000431553 -0.000097781 0.000089307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063860 RMS 0.000659853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001937751 RMS 0.000440956 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 8 9 DE= -1.53D-03 DEPred=-1.42D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 2.44D-01 DXNew= 6.0000D-01 7.3168D-01 Trust test= 1.08D+00 RLast= 2.44D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00237 0.00255 0.01413 0.02478 Eigenvalues --- 0.03065 0.03069 0.03298 0.03960 0.04111 Eigenvalues --- 0.05091 0.05275 0.05320 0.09009 0.09167 Eigenvalues --- 0.12624 0.12785 0.14193 0.15813 0.15961 Eigenvalues --- 0.16000 0.16008 0.16196 0.18446 0.21426 Eigenvalues --- 0.21966 0.21995 0.28155 0.28350 0.28493 Eigenvalues --- 0.32585 0.33869 0.33875 0.36191 0.36948 Eigenvalues --- 0.37171 0.37229 0.37230 0.37231 0.37260 Eigenvalues --- 0.59089 0.64042 RFO step: Lambda=-1.20968033D-03 EMin= 8.85970446D-04 Quartic linear search produced a step of 0.14066. Iteration 1 RMS(Cart)= 0.12512996 RMS(Int)= 0.02267405 Iteration 2 RMS(Cart)= 0.04138755 RMS(Int)= 0.00090891 Iteration 3 RMS(Cart)= 0.00128468 RMS(Int)= 0.00018681 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00018680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48722 -0.00015 -0.00013 -0.00013 -0.00026 2.48697 R2 2.02841 -0.00006 -0.00013 0.00007 -0.00006 2.02835 R3 2.03217 -0.00004 -0.00012 0.00038 0.00026 2.03243 R4 2.03377 -0.00005 -0.00016 0.00060 0.00044 2.03421 R5 2.87456 -0.00034 0.00012 -0.00291 -0.00279 2.87176 R6 2.05157 0.00006 0.00014 0.00033 0.00047 2.05205 R7 2.05070 0.00022 0.00010 0.00105 0.00115 2.05184 R8 2.91233 0.00007 0.00013 -0.00069 -0.00057 2.91176 R9 2.05013 0.00065 0.00030 0.00286 0.00316 2.05328 R10 2.05131 -0.00007 0.00004 -0.00005 -0.00001 2.05130 R11 2.87643 -0.00141 0.00061 -0.00925 -0.00864 2.86779 R12 2.03268 0.00052 0.00023 0.00333 0.00356 2.03624 R13 2.48977 -0.00194 -0.00038 -0.00674 -0.00712 2.48265 R14 2.02793 0.00002 0.00058 -0.00080 -0.00022 2.02771 R15 2.03147 0.00026 0.00006 0.00203 0.00209 2.03356 A1 2.12477 -0.00004 0.00004 -0.00113 -0.00108 2.12369 A2 2.12968 0.00002 -0.00002 0.00058 0.00056 2.13025 A3 2.02873 0.00002 -0.00003 0.00055 0.00052 2.02925 A4 2.08457 0.00011 0.00003 0.00109 0.00112 2.08570 A5 2.17462 0.00010 -0.00007 0.00077 0.00070 2.17532 A6 2.02398 -0.00021 0.00004 -0.00186 -0.00182 2.02216 A7 1.91542 -0.00003 -0.00013 -0.00221 -0.00234 1.91307 A8 1.90669 0.00033 -0.00012 0.00641 0.00630 1.91298 A9 1.96099 -0.00048 0.00010 -0.00464 -0.00454 1.95645 A10 1.87019 -0.00010 0.00017 -0.00081 -0.00063 1.86955 A11 1.90401 0.00026 0.00003 0.00087 0.00088 1.90489 A12 1.90431 0.00004 -0.00005 0.00055 0.00051 1.90482 A13 1.90447 -0.00003 0.00008 -0.00082 -0.00073 1.90374 A14 1.90438 0.00042 -0.00007 0.00228 0.00220 1.90658 A15 1.96078 -0.00057 0.00067 -0.00593 -0.00526 1.95552 A16 1.87198 -0.00016 0.00002 -0.00274 -0.00272 1.86925 A17 1.90400 0.00051 -0.00015 0.00973 0.00958 1.91358 A18 1.91609 -0.00015 -0.00057 -0.00239 -0.00297 1.91313 A19 2.02430 -0.00026 0.00089 -0.00662 -0.00584 2.01846 A20 2.17615 -0.00028 -0.00175 0.00399 0.00213 2.17828 A21 2.08273 0.00054 0.00105 0.00267 0.00361 2.08634 A22 2.12867 -0.00069 -0.00034 -0.00507 -0.00629 2.12238 A23 2.12534 0.00064 0.00319 0.00421 0.00652 2.13187 A24 2.02904 0.00006 -0.00005 0.00080 -0.00012 2.02892 D1 0.00364 0.00010 -0.00001 0.00569 0.00568 0.00932 D2 -3.13194 0.00009 -0.00007 0.00453 0.00446 -3.12748 D3 -3.13812 0.00012 -0.00002 0.00644 0.00642 -3.13170 D4 0.00948 0.00011 -0.00008 0.00528 0.00521 0.01469 D5 -0.92744 0.00025 0.00252 0.13240 0.13492 -0.79252 D6 1.11823 0.00030 0.00258 0.13388 0.13646 1.25470 D7 -3.04905 0.00027 0.00251 0.13597 0.13847 -2.91058 D8 2.21998 0.00024 0.00246 0.13127 0.13373 2.35371 D9 -2.01754 0.00030 0.00253 0.13275 0.13528 -1.88226 D10 0.09836 0.00026 0.00245 0.13484 0.13728 0.23565 D11 -3.04326 -0.00014 0.00053 -0.02984 -0.02931 -3.07257 D12 -1.00301 -0.00012 0.00056 -0.03231 -0.03175 -1.03476 D13 1.12608 -0.00039 0.00023 -0.03769 -0.03746 1.08862 D14 1.11181 0.00004 0.00061 -0.02457 -0.02396 1.08785 D15 -3.13113 0.00007 0.00064 -0.02704 -0.02639 3.12567 D16 -1.00203 -0.00021 0.00031 -0.03242 -0.03211 -1.03414 D17 -0.92600 -0.00001 0.00042 -0.02440 -0.02398 -0.94998 D18 1.11425 0.00002 0.00044 -0.02686 -0.02642 1.08784 D19 -3.03984 -0.00026 0.00011 -0.03225 -0.03213 -3.07197 D20 0.21911 0.00062 0.00126 0.26336 0.26462 0.48374 D21 -2.92623 0.00041 0.00881 0.27505 0.28383 -2.64240 D22 -1.89500 0.00068 0.00082 0.26156 0.26240 -1.63260 D23 1.24285 0.00046 0.00838 0.27325 0.28161 1.52446 D24 2.34153 0.00067 0.00121 0.26058 0.26182 2.60335 D25 -0.80381 0.00045 0.00877 0.27227 0.28103 -0.52278 D26 -3.14130 0.00085 0.01173 0.00203 0.01373 -3.12757 D27 0.01831 -0.00009 -0.01698 0.00580 -0.01120 0.00711 D28 -0.00357 0.00062 0.01952 0.01407 0.03361 0.03004 D29 -3.12714 -0.00031 -0.00919 0.01784 0.00868 -3.11847 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.615222 0.001800 NO RMS Displacement 0.159865 0.001200 NO Predicted change in Energy=-9.508227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258628 1.446464 -0.052970 2 6 0 -1.966495 1.219541 -0.157253 3 1 0 -3.659934 2.441674 -0.077515 4 1 0 -3.970818 0.648756 0.061851 5 1 0 -1.289209 2.049701 -0.261565 6 6 0 -1.328268 -0.159587 -0.148504 7 1 0 -1.759275 -0.755584 0.650365 8 1 0 -1.548580 -0.668926 -1.081765 9 6 0 0.199333 -0.090126 0.040693 10 1 0 0.611945 -1.092752 -0.030619 11 1 0 0.633580 0.491874 -0.766163 12 6 0 0.580638 0.524674 1.374728 13 1 0 -0.139365 0.403133 2.167127 14 6 0 1.691327 1.187536 1.604854 15 1 0 1.915095 1.590680 2.573756 16 1 0 2.429149 1.351992 0.838961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316046 0.000000 3 H 1.073355 2.089905 0.000000 4 H 1.075517 2.095498 1.825000 0.000000 5 H 2.070270 1.076459 2.409949 3.042741 0.000000 6 C 2.512930 1.519672 3.494032 2.771414 2.212524 7 H 2.755314 2.143899 3.790088 2.685040 2.987005 8 H 2.908188 2.143754 3.891293 2.985193 2.851479 9 C 3.785152 2.538743 4.617134 4.235156 2.624114 10 H 4.629196 3.465701 5.544666 4.903378 3.680045 11 H 4.070524 2.767789 4.765524 4.680886 2.525581 12 C 4.198569 3.052489 4.875074 4.738649 2.915388 13 H 3.968271 3.067192 4.646340 4.378648 3.151487 14 C 5.226612 4.060259 5.747976 5.893304 3.620834 15 H 5.804127 4.760556 6.231724 6.468451 4.303174 16 H 5.758062 4.509065 6.253341 6.485216 3.940069 6 7 8 9 10 6 C 0.000000 7 H 1.085896 0.000000 8 H 1.085790 1.747047 0.000000 9 C 1.540839 2.156543 2.156414 0.000000 10 H 2.156182 2.490001 2.439755 1.086551 0.000000 11 H 2.157487 3.047697 2.491763 1.085501 1.747150 12 C 2.536212 2.763866 3.463034 1.517571 2.142907 13 H 2.663136 2.503459 3.700067 2.209014 2.762649 14 C 3.742587 4.073502 4.600149 2.510989 3.006585 15 H 4.581871 4.765017 5.519574 3.490753 3.960023 16 H 4.168710 4.692584 4.857533 2.772908 3.167835 11 12 13 14 15 11 H 0.000000 12 C 2.141797 0.000000 13 H 3.034717 1.077531 0.000000 14 C 2.687842 1.313763 2.069510 0.000000 15 H 3.742287 2.086818 2.407575 1.073019 0.000000 16 H 2.557400 2.094873 3.043291 1.076113 1.825031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641554 -0.704332 0.066853 2 6 0 1.446655 -0.317053 -0.325840 3 1 0 3.098683 -1.597052 -0.315475 4 1 0 3.214133 -0.147238 0.786947 5 1 0 0.905674 -0.911151 -1.042185 6 6 0 0.744552 0.941297 0.156871 7 1 0 0.837940 1.019631 1.235904 8 1 0 1.228009 1.814791 -0.269998 9 6 0 -0.748598 0.953998 -0.223296 10 1 0 -1.184691 1.901254 0.081863 11 1 0 -0.843359 0.892036 -1.302876 12 6 0 -1.510207 -0.189393 0.421397 13 1 0 -1.108911 -0.549788 1.354215 14 6 0 -2.582629 -0.755394 -0.084102 15 1 0 -3.088984 -1.554045 0.422979 16 1 0 -3.006456 -0.443177 -1.022669 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9201648 1.7575840 1.5499380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0925762185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.687904854 A.U. after 13 cycles Convg = 0.2594D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047013 0.000039765 0.000527238 2 6 -0.000029140 -0.000068146 -0.000104449 3 1 -0.000086967 -0.000057806 -0.000055572 4 1 0.000157592 0.000147461 0.000103286 5 1 -0.000202788 -0.000434341 -0.000684680 6 6 -0.000779671 0.000526599 0.000715575 7 1 -0.000345127 -0.000248194 -0.000563852 8 1 0.000311452 0.000572868 -0.000403676 9 6 0.001086850 0.000667826 0.000246660 10 1 -0.000635533 -0.000279139 0.001091214 11 1 0.000770219 -0.000588288 0.000058739 12 6 -0.004222164 -0.000224935 -0.001775999 13 1 0.001429971 -0.001916278 -0.000011133 14 6 0.003134679 0.001573556 0.000301919 15 1 0.000216918 0.000398480 0.000119407 16 1 -0.000759279 -0.000109427 0.000435325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222164 RMS 0.000999952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003281450 RMS 0.000578806 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.49D-03 DEPred=-9.51D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 7.53D-01 DXNew= 1.0091D+00 2.2596D+00 Trust test= 1.57D+00 RLast= 7.53D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- -0.00156 0.00223 0.00242 0.01408 0.01841 Eigenvalues --- 0.03055 0.03068 0.03264 0.03604 0.04074 Eigenvalues --- 0.04556 0.05275 0.05315 0.08906 0.09123 Eigenvalues --- 0.12159 0.12749 0.13747 0.15510 0.15851 Eigenvalues --- 0.15998 0.16005 0.16164 0.18174 0.20807 Eigenvalues --- 0.21901 0.21986 0.27838 0.28124 0.28481 Eigenvalues --- 0.32575 0.33842 0.33875 0.35494 0.36831 Eigenvalues --- 0.37159 0.37218 0.37230 0.37230 0.37245 Eigenvalues --- 0.54994 0.60576 Use linear search instead of GDIIS. RFO step: Lambda=-3.41355257D-03 EMin=-1.55974083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13476005 RMS(Int)= 0.04442690 Iteration 2 RMS(Cart)= 0.07365473 RMS(Int)= 0.00325199 Iteration 3 RMS(Cart)= 0.00409395 RMS(Int)= 0.00020040 Iteration 4 RMS(Cart)= 0.00000906 RMS(Int)= 0.00020024 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48697 0.00004 0.00000 0.00027 0.00027 2.48723 R2 2.02835 -0.00002 0.00000 0.00015 0.00015 2.02850 R3 2.03243 -0.00020 0.00000 -0.00202 -0.00202 2.03042 R4 2.03421 -0.00040 0.00000 -0.00419 -0.00419 2.03002 R5 2.87176 -0.00025 0.00000 -0.00230 -0.00230 2.86946 R6 2.05205 -0.00014 0.00000 -0.00154 -0.00154 2.05051 R7 2.05184 0.00002 0.00000 -0.00086 -0.00086 2.05098 R8 2.91176 0.00105 0.00000 0.01373 0.01373 2.92549 R9 2.05328 -0.00006 0.00000 -0.00363 -0.00363 2.04965 R10 2.05130 -0.00005 0.00000 0.00049 0.00049 2.05178 R11 2.86779 -0.00098 0.00000 -0.00640 -0.00640 2.86140 R12 2.03624 -0.00075 0.00000 -0.00969 -0.00969 2.02655 R13 2.48265 0.00328 0.00000 0.02563 0.02563 2.50828 R14 2.02771 0.00030 0.00000 0.00388 0.00388 2.03159 R15 2.03356 -0.00085 0.00000 -0.01012 -0.01012 2.02344 A1 2.12369 0.00014 0.00000 0.00327 0.00326 2.12695 A2 2.13025 -0.00009 0.00000 -0.00224 -0.00225 2.12800 A3 2.02925 -0.00005 0.00000 -0.00103 -0.00103 2.02822 A4 2.08570 0.00010 0.00000 0.00095 0.00093 2.08663 A5 2.17532 0.00011 0.00000 0.00100 0.00098 2.17630 A6 2.02216 -0.00020 0.00000 -0.00199 -0.00200 2.02015 A7 1.91307 -0.00005 0.00000 0.01022 0.01005 1.92312 A8 1.91298 -0.00039 0.00000 -0.02285 -0.02281 1.89018 A9 1.95645 0.00044 0.00000 0.01269 0.01257 1.96902 A10 1.86955 0.00008 0.00000 0.00073 0.00080 1.87035 A11 1.90489 -0.00002 0.00000 0.00675 0.00656 1.91145 A12 1.90482 -0.00006 0.00000 -0.00804 -0.00800 1.89682 A13 1.90374 0.00008 0.00000 -0.00320 -0.00334 1.90040 A14 1.90658 0.00005 0.00000 0.00842 0.00822 1.91480 A15 1.95552 0.00030 0.00000 0.00683 0.00664 1.96216 A16 1.86925 0.00014 0.00000 0.00824 0.00836 1.87761 A17 1.91358 -0.00054 0.00000 -0.03517 -0.03517 1.87841 A18 1.91313 -0.00003 0.00000 0.01501 0.01489 1.92802 A19 2.01846 -0.00012 0.00000 0.00181 0.00119 2.01964 A20 2.17828 0.00000 0.00000 0.00223 0.00161 2.17990 A21 2.08634 0.00013 0.00000 -0.00317 -0.00379 2.08255 A22 2.12238 0.00053 0.00000 0.02067 0.02002 2.14240 A23 2.13187 -0.00047 0.00000 -0.01657 -0.01722 2.11465 A24 2.02892 -0.00006 0.00000 -0.00371 -0.00436 2.02455 D1 0.00932 0.00003 0.00000 -0.00453 -0.00454 0.00478 D2 -3.12748 0.00008 0.00000 0.00693 0.00694 -3.12054 D3 -3.13170 0.00009 0.00000 0.00088 0.00088 -3.13082 D4 0.01469 0.00013 0.00000 0.01235 0.01235 0.02704 D5 -0.79252 0.00057 0.00000 0.21845 0.21853 -0.57399 D6 1.25470 0.00040 0.00000 0.21195 0.21194 1.46664 D7 -2.91058 0.00034 0.00000 0.19438 0.19432 -2.71626 D8 2.35371 0.00061 0.00000 0.22953 0.22960 2.58331 D9 -1.88226 0.00044 0.00000 0.22303 0.22301 -1.65925 D10 0.23565 0.00039 0.00000 0.20546 0.20540 0.44105 D11 -3.07257 -0.00015 0.00000 -0.00364 -0.00362 -3.07619 D12 -1.03476 0.00009 0.00000 0.00917 0.00918 -1.02558 D13 1.08862 0.00028 0.00000 0.03847 0.03854 1.12716 D14 1.08785 -0.00036 0.00000 -0.02958 -0.02962 1.05823 D15 3.12567 -0.00011 0.00000 -0.01676 -0.01682 3.10884 D16 -1.03414 0.00007 0.00000 0.01254 0.01253 -1.02161 D17 -0.94998 -0.00040 0.00000 -0.02973 -0.02973 -0.97971 D18 1.08784 -0.00016 0.00000 -0.01691 -0.01693 1.07091 D19 -3.07197 0.00003 0.00000 0.01239 0.01243 -3.05955 D20 0.48374 0.00103 0.00000 0.35861 0.35865 0.84238 D21 -2.64240 0.00036 0.00000 0.29252 0.29249 -2.34990 D22 -1.63260 0.00110 0.00000 0.38242 0.38234 -1.25026 D23 1.52446 0.00044 0.00000 0.31632 0.31618 1.84064 D24 2.60335 0.00126 0.00000 0.38422 0.38436 2.98771 D25 -0.52278 0.00060 0.00000 0.31813 0.31820 -0.20458 D26 -3.12757 0.00016 0.00000 -0.02403 -0.02407 3.13155 D27 0.00711 0.00046 0.00000 0.04574 0.04566 0.05277 D28 0.03004 -0.00052 0.00000 -0.09255 -0.09248 -0.06243 D29 -3.11847 -0.00022 0.00000 -0.02279 -0.02275 -3.14121 Item Value Threshold Converged? Maximum Force 0.003281 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.724587 0.001800 NO RMS Displacement 0.195170 0.001200 NO Predicted change in Energy=-3.322042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169856 1.521687 0.019655 2 6 0 -1.914165 1.228876 -0.244639 3 1 0 -3.545040 2.524852 -0.052160 4 1 0 -3.876131 0.771620 0.324644 5 1 0 -1.237980 2.010725 -0.537009 6 6 0 -1.322434 -0.168438 -0.189236 7 1 0 -1.808399 -0.750354 0.587046 8 1 0 -1.525494 -0.662210 -1.134171 9 6 0 0.207219 -0.163588 0.049007 10 1 0 0.571664 -1.184450 0.011016 11 1 0 0.699656 0.390148 -0.744563 12 6 0 0.579275 0.406001 1.401745 13 1 0 0.028372 0.019699 2.236806 14 6 0 1.552097 1.283526 1.614725 15 1 0 1.781102 1.672555 2.590423 16 1 0 2.120611 1.688401 0.802694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316188 0.000000 3 H 1.073434 2.091974 0.000000 4 H 1.074450 2.093437 1.823575 0.000000 5 H 2.069101 1.074241 2.412868 3.039354 0.000000 6 C 2.512594 1.518454 3.494650 2.769323 2.208354 7 H 2.708814 2.149475 3.761846 2.580848 3.035199 8 H 2.967263 2.125686 3.925135 3.116008 2.753879 9 C 3.774341 2.554497 4.617077 4.198135 2.675752 10 H 4.617599 3.474025 5.541675 4.869030 3.712719 11 H 4.103356 2.790242 4.801440 4.714504 2.534518 12 C 4.148604 3.099185 4.859357 4.598311 3.104242 13 H 4.171378 3.375372 4.927924 4.412131 3.641687 14 C 4.989771 3.933852 5.504562 5.602858 3.597680 15 H 5.580645 4.678614 6.006451 6.160335 4.360051 16 H 5.350700 4.193744 5.790512 6.085223 3.630265 6 7 8 9 10 6 C 0.000000 7 H 1.085081 0.000000 8 H 1.085333 1.746537 0.000000 9 C 1.548103 2.167140 2.156578 0.000000 10 H 2.158701 2.486955 2.445865 1.084630 0.000000 11 H 2.170081 3.060108 2.492096 1.085757 1.751182 12 C 2.545132 2.775226 3.464390 1.514185 2.112751 13 H 2.783119 2.586197 3.773988 2.202736 2.588296 14 C 3.691260 4.060262 4.562223 2.520776 3.102263 15 H 4.554964 4.771638 5.500665 3.508180 4.034669 16 H 4.035634 4.629379 4.750884 2.767486 3.358462 11 12 13 14 15 11 H 0.000000 12 C 2.149739 0.000000 13 H 3.078378 1.072404 0.000000 14 C 2.662896 1.327326 2.075086 0.000000 15 H 3.733125 2.112228 2.434963 1.075070 0.000000 16 H 2.469530 2.092637 3.036233 1.070759 1.819751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544638 -0.773926 0.142073 2 6 0 1.439624 -0.281768 -0.376652 3 1 0 3.009700 -1.658414 -0.249919 4 1 0 3.029405 -0.316686 0.984911 5 1 0 0.981362 -0.775548 -1.213414 6 6 0 0.742956 0.977064 0.108835 7 1 0 0.872639 1.087195 1.180495 8 1 0 1.218253 1.832301 -0.360855 9 6 0 -0.766472 0.998215 -0.234388 10 1 0 -1.184732 1.948241 0.080144 11 1 0 -0.898679 0.921516 -1.309333 12 6 0 -1.535097 -0.097855 0.473147 13 1 0 -1.347833 -0.193197 1.524761 14 6 0 -2.438036 -0.883851 -0.100181 15 1 0 -2.957686 -1.658692 0.434009 16 1 0 -2.648107 -0.813993 -1.147805 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9768731 1.8538486 1.6059466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1564201338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689460619 A.U. after 13 cycles Convg = 0.6264D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650308 0.000011596 0.001005307 2 6 0.000317543 -0.001411057 0.002222445 3 1 0.000190542 -0.000110045 -0.000411413 4 1 -0.000313885 -0.000283590 0.000338592 5 1 0.000866983 0.000683841 -0.001070145 6 6 0.000387644 0.001761766 -0.001001391 7 1 -0.000456384 0.000440332 -0.000127599 8 1 0.001080037 -0.001356614 -0.000891445 9 6 -0.000427038 0.001177605 0.003950914 10 1 -0.000870207 -0.002228456 -0.002338553 11 1 0.000126387 -0.000132394 0.001171972 12 6 0.013857513 0.009567279 0.000849144 13 1 -0.003028401 -0.000677070 0.001706262 14 6 -0.014770886 -0.004619394 -0.002900653 15 1 -0.000159530 -0.003611635 -0.000364052 16 1 0.002549372 0.000787835 -0.002139385 ------------------------------------------------------------------- Cartesian Forces: Max 0.014770886 RMS 0.003591806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014862293 RMS 0.002239625 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.56D-03 DEPred=-3.32D-03 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.00D+00 DXMaxT set to 1.01D+00 ITU= 0 1 1 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00224 0.00262 0.01416 0.02625 Eigenvalues --- 0.03064 0.03071 0.03266 0.03970 0.04158 Eigenvalues --- 0.04961 0.05270 0.05323 0.09176 0.09276 Eigenvalues --- 0.12815 0.12923 0.14036 0.15765 0.15982 Eigenvalues --- 0.16003 0.16010 0.16165 0.18535 0.21415 Eigenvalues --- 0.21968 0.22060 0.28015 0.28406 0.28741 Eigenvalues --- 0.32584 0.33875 0.33905 0.36256 0.37131 Eigenvalues --- 0.37180 0.37227 0.37230 0.37242 0.37592 Eigenvalues --- 0.59657 0.70891 RFO step: Lambda=-1.99769920D-03 EMin= 7.88628945D-04 Quartic linear search produced a step of 0.07316. Iteration 1 RMS(Cart)= 0.14110933 RMS(Int)= 0.00484939 Iteration 2 RMS(Cart)= 0.00810449 RMS(Int)= 0.00009350 Iteration 3 RMS(Cart)= 0.00002228 RMS(Int)= 0.00009167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00040 0.00002 0.00008 0.00010 2.48733 R2 2.02850 -0.00014 0.00001 0.00009 0.00010 2.02860 R3 2.03042 0.00050 -0.00015 0.00107 0.00092 2.03134 R4 2.03002 0.00133 -0.00031 0.00239 0.00208 2.03210 R5 2.86946 -0.00176 -0.00017 -0.00755 -0.00772 2.86175 R6 2.05051 -0.00012 -0.00011 -0.00046 -0.00057 2.04994 R7 2.05098 0.00119 -0.00006 0.00292 0.00286 2.05384 R8 2.92549 -0.00270 0.00100 -0.00354 -0.00254 2.92295 R9 2.04965 0.00189 -0.00027 0.00522 0.00495 2.05460 R10 2.05178 -0.00087 0.00004 -0.00180 -0.00177 2.05002 R11 2.86140 -0.00238 -0.00047 -0.01617 -0.01663 2.84476 R12 2.02655 0.00313 -0.00071 0.00584 0.00513 2.03168 R13 2.50828 -0.01486 0.00188 -0.01613 -0.01425 2.49403 R14 2.03159 -0.00167 0.00028 -0.00303 -0.00274 2.02884 R15 2.02344 0.00327 -0.00074 0.00478 0.00404 2.02748 A1 2.12695 -0.00037 0.00024 -0.00166 -0.00142 2.12553 A2 2.12800 0.00023 -0.00016 0.00102 0.00085 2.12886 A3 2.02822 0.00014 -0.00008 0.00064 0.00057 2.02879 A4 2.08663 0.00036 0.00007 0.00314 0.00321 2.08983 A5 2.17630 -0.00014 0.00007 0.00064 0.00071 2.17701 A6 2.02015 -0.00021 -0.00015 -0.00378 -0.00393 2.01623 A7 1.92312 -0.00004 0.00073 -0.00742 -0.00674 1.91638 A8 1.89018 0.00214 -0.00167 0.01619 0.01455 1.90473 A9 1.96902 -0.00252 0.00092 -0.01082 -0.00994 1.95908 A10 1.87035 -0.00026 0.00006 0.00141 0.00149 1.87183 A11 1.91145 0.00085 0.00048 -0.00007 0.00032 1.91177 A12 1.89682 -0.00005 -0.00059 0.00163 0.00108 1.89789 A13 1.90040 -0.00087 -0.00024 -0.00262 -0.00283 1.89757 A14 1.91480 0.00108 0.00060 0.00142 0.00191 1.91670 A15 1.96216 -0.00234 0.00049 -0.01106 -0.01062 1.95154 A16 1.87761 -0.00041 0.00061 -0.00086 -0.00021 1.87740 A17 1.87841 0.00317 -0.00257 0.02443 0.02189 1.90030 A18 1.92802 -0.00053 0.00109 -0.01042 -0.00938 1.91864 A19 2.01964 -0.00069 0.00009 -0.01104 -0.01105 2.00860 A20 2.17990 -0.00057 0.00012 0.00339 0.00342 2.18332 A21 2.08255 0.00130 -0.00028 0.00860 0.00824 2.09079 A22 2.14240 -0.00290 0.00146 -0.01102 -0.00995 2.13245 A23 2.11465 0.00194 -0.00126 0.00897 0.00732 2.12196 A24 2.02455 0.00111 -0.00032 0.00488 0.00417 2.02872 D1 0.00478 0.00032 -0.00033 0.01227 0.01193 0.01671 D2 -3.12054 0.00031 0.00051 0.01219 0.01270 -3.10784 D3 -3.13082 0.00018 0.00006 0.01118 0.01125 -3.11957 D4 0.02704 0.00017 0.00090 0.01111 0.01201 0.03905 D5 -0.57399 0.00008 0.01599 0.12107 0.13710 -0.43690 D6 1.46664 0.00099 0.01551 0.12803 0.14354 1.61017 D7 -2.71626 0.00079 0.01422 0.13429 0.14846 -2.56779 D8 2.58331 0.00006 0.01680 0.12094 0.13777 2.72108 D9 -1.65925 0.00098 0.01632 0.12790 0.14422 -1.51503 D10 0.44105 0.00078 0.01503 0.13416 0.14914 0.59019 D11 -3.07619 -0.00011 -0.00026 -0.05190 -0.05216 -3.12835 D12 -1.02558 -0.00050 0.00067 -0.05365 -0.05297 -1.07855 D13 1.12716 -0.00203 0.00282 -0.07378 -0.07095 1.05621 D14 1.05823 0.00107 -0.00217 -0.03473 -0.03690 1.02132 D15 3.10884 0.00068 -0.00123 -0.03648 -0.03772 3.07112 D16 -1.02161 -0.00085 0.00092 -0.05661 -0.05570 -1.07731 D17 -0.97971 0.00093 -0.00217 -0.03730 -0.03948 -1.01918 D18 1.07091 0.00055 -0.00124 -0.03905 -0.04029 1.03062 D19 -3.05955 -0.00098 0.00091 -0.05918 -0.05827 -3.11781 D20 0.84238 0.00005 0.02624 0.15711 0.18334 1.02572 D21 -2.34990 0.00096 0.02140 0.17927 0.20057 -2.14933 D22 -1.25026 0.00046 0.02797 0.15094 0.17895 -1.07131 D23 1.84064 0.00137 0.02313 0.17309 0.19618 2.03682 D24 2.98771 -0.00061 0.02812 0.14344 0.17166 -3.12382 D25 -0.20458 0.00030 0.02328 0.16560 0.18889 -0.01568 D26 3.13155 0.00171 -0.00176 0.03780 0.03598 -3.11566 D27 0.05277 -0.00119 0.00334 -0.01860 -0.01532 0.03745 D28 -0.06243 0.00260 -0.00677 0.06016 0.05345 -0.00898 D29 -3.14121 -0.00031 -0.00166 0.00376 0.00215 -3.13907 Item Value Threshold Converged? Maximum Force 0.014862 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.469279 0.001800 NO RMS Displacement 0.141467 0.001200 NO Predicted change in Energy=-1.328790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053150 1.568110 0.116693 2 6 0 -1.842780 1.220950 -0.266678 3 1 0 -3.397982 2.582557 0.050657 4 1 0 -3.749915 0.854415 0.517504 5 1 0 -1.167760 1.968323 -0.643698 6 6 0 -1.302443 -0.193532 -0.242238 7 1 0 -1.832143 -0.776401 0.503704 8 1 0 -1.485072 -0.661334 -1.206105 9 6 0 0.215716 -0.235488 0.050845 10 1 0 0.544396 -1.271826 0.041756 11 1 0 0.755990 0.286236 -0.731936 12 6 0 0.543722 0.367821 1.390475 13 1 0 0.063569 -0.100081 2.230953 14 6 0 1.379259 1.370344 1.587078 15 1 0 1.596807 1.749472 2.567684 16 1 0 1.872279 1.859485 0.769286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316240 0.000000 3 H 1.073486 2.091251 0.000000 4 H 1.074938 2.094386 1.824357 0.000000 5 H 2.071970 1.075343 2.415223 3.042483 0.000000 6 C 2.509420 1.514371 3.490522 2.768667 2.202936 7 H 2.671585 2.140797 3.733591 2.517459 3.048187 8 H 3.029700 2.133886 3.970076 3.224568 2.707782 9 C 3.734004 2.541542 4.582596 4.139068 2.693172 10 H 4.584014 3.465208 5.513501 4.815427 3.728255 11 H 4.107666 2.800671 4.810512 4.710319 2.556954 12 C 4.000087 3.028098 4.715633 4.408420 3.103004 13 H 4.119088 3.408438 4.892093 4.288312 3.749411 14 C 4.674119 3.720251 5.162565 5.264845 3.438203 15 H 5.259501 4.488174 5.654854 5.795843 4.243077 16 H 4.977010 3.909299 5.367952 5.716872 3.354133 6 7 8 9 10 6 C 0.000000 7 H 1.084780 0.000000 8 H 1.086845 1.748470 0.000000 9 C 1.546760 2.165963 2.157301 0.000000 10 H 2.157356 2.471190 2.459389 1.087249 0.000000 11 H 2.169592 3.058503 2.478928 1.084821 1.752406 12 C 2.527686 2.782147 3.452157 1.505383 2.123084 13 H 2.826906 2.652267 3.811385 2.189601 2.529183 14 C 3.603281 4.011897 4.487090 2.508493 3.172708 15 H 4.480690 4.732626 5.436124 3.490266 4.076288 16 H 3.913684 4.554248 4.639882 2.765731 3.478172 11 12 13 14 15 11 H 0.000000 12 C 2.134559 0.000000 13 H 3.067148 1.075120 0.000000 14 C 2.634688 1.319783 2.075517 0.000000 15 H 3.706147 2.098516 2.425914 1.073617 0.000000 16 H 2.444357 2.091889 3.041020 1.072898 1.822696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413608 -0.827219 0.176535 2 6 0 1.386029 -0.245295 -0.404788 3 1 0 2.861391 -1.716443 -0.224893 4 1 0 2.848618 -0.442812 1.081238 5 1 0 0.966351 -0.672220 -1.298079 6 6 0 0.729996 1.031033 0.078871 7 1 0 0.901756 1.152023 1.143112 8 1 0 1.190425 1.879549 -0.420385 9 6 0 -0.790271 1.052162 -0.205395 10 1 0 -1.198893 1.994548 0.151041 11 1 0 -0.965193 1.003076 -1.274895 12 6 0 -1.504034 -0.079976 0.483796 13 1 0 -1.399822 -0.100461 1.553657 14 6 0 -2.248345 -0.987269 -0.120066 15 1 0 -2.756210 -1.762813 0.421468 16 1 0 -2.370325 -0.995069 -1.185979 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2841489 2.0381262 1.7049791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9396734822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690693471 A.U. after 13 cycles Convg = 0.2151D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742056 0.000272898 0.000742475 2 6 -0.000612284 -0.001146388 0.000022547 3 1 0.000211683 -0.000057891 0.000295041 4 1 -0.000030068 -0.000100618 -0.000354370 5 1 -0.000221064 0.000321191 -0.001296169 6 6 -0.000578463 0.000815746 0.000033406 7 1 -0.000352655 -0.000187237 -0.000098958 8 1 0.000562217 0.000031931 -0.000286438 9 6 -0.000253022 0.000150846 -0.000218062 10 1 -0.000289449 0.000259236 -0.000839998 11 1 -0.000384332 0.000017389 -0.000421854 12 6 0.006327550 0.002381040 0.002855772 13 1 -0.000970083 0.000367731 0.001299261 14 6 -0.004729318 -0.003003460 -0.000652680 15 1 -0.000821270 -0.000350108 -0.000141350 16 1 0.001398502 0.000227696 -0.000938622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006327550 RMS 0.001443392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005261187 RMS 0.000850879 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.23D-03 DEPred=-1.33D-03 R= 9.28D-01 SS= 1.41D+00 RLast= 6.03D-01 DXNew= 1.6971D+00 1.8076D+00 Trust test= 9.28D-01 RLast= 6.03D-01 DXMaxT set to 1.70D+00 ITU= 1 0 1 1 0 -1 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00259 0.00286 0.01420 0.02362 Eigenvalues --- 0.03069 0.03085 0.03352 0.04002 0.04323 Eigenvalues --- 0.04819 0.05308 0.05338 0.08932 0.09161 Eigenvalues --- 0.12749 0.12921 0.13710 0.15757 0.15995 Eigenvalues --- 0.16003 0.16090 0.16184 0.18532 0.21498 Eigenvalues --- 0.21952 0.22041 0.28267 0.28514 0.29212 Eigenvalues --- 0.32581 0.33858 0.33879 0.35874 0.36888 Eigenvalues --- 0.37165 0.37220 0.37230 0.37233 0.37441 Eigenvalues --- 0.57598 0.60920 RFO step: Lambda=-9.82575178D-04 EMin= 1.01372075D-03 Quartic linear search produced a step of 0.21443. Iteration 1 RMS(Cart)= 0.10756759 RMS(Int)= 0.01239555 Iteration 2 RMS(Cart)= 0.02191874 RMS(Int)= 0.00025051 Iteration 3 RMS(Cart)= 0.00034727 RMS(Int)= 0.00004446 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48733 -0.00062 0.00002 -0.00104 -0.00102 2.48631 R2 2.02860 -0.00014 0.00002 -0.00048 -0.00046 2.02813 R3 2.03134 -0.00005 0.00020 -0.00046 -0.00027 2.03107 R4 2.03210 0.00054 0.00045 0.00124 0.00168 2.03379 R5 2.86175 -0.00069 -0.00165 -0.00408 -0.00573 2.85601 R6 2.04994 0.00020 -0.00012 0.00024 0.00011 2.05005 R7 2.05384 0.00015 0.00061 0.00083 0.00144 2.05528 R8 2.92295 0.00045 -0.00054 0.00404 0.00350 2.92645 R9 2.05460 -0.00033 0.00106 -0.00039 0.00068 2.05528 R10 2.05002 0.00012 -0.00038 -0.00028 -0.00066 2.04936 R11 2.84476 0.00227 -0.00357 0.00582 0.00225 2.84701 R12 2.03168 0.00129 0.00110 0.00284 0.00394 2.03562 R13 2.49403 -0.00526 -0.00306 -0.00746 -0.01051 2.48352 R14 2.02884 -0.00042 -0.00059 -0.00087 -0.00146 2.02739 R15 2.02748 0.00146 0.00087 0.00318 0.00404 2.03153 A1 2.12553 -0.00002 -0.00030 0.00044 0.00014 2.12567 A2 2.12886 -0.00008 0.00018 -0.00087 -0.00069 2.12817 A3 2.02879 0.00010 0.00012 0.00043 0.00055 2.02934 A4 2.08983 -0.00023 0.00069 -0.00058 0.00010 2.08994 A5 2.17701 0.00007 0.00015 0.00067 0.00083 2.17784 A6 2.01623 0.00016 -0.00084 -0.00007 -0.00091 2.01532 A7 1.91638 0.00005 -0.00145 0.00103 -0.00043 1.91595 A8 1.90473 -0.00009 0.00312 -0.00184 0.00129 1.90602 A9 1.95908 0.00025 -0.00213 0.00152 -0.00062 1.95846 A10 1.87183 0.00009 0.00032 0.00126 0.00159 1.87342 A11 1.91177 -0.00023 0.00007 -0.00066 -0.00061 1.91116 A12 1.89789 -0.00008 0.00023 -0.00135 -0.00111 1.89678 A13 1.89757 -0.00048 -0.00061 -0.00568 -0.00629 1.89128 A14 1.91670 -0.00048 0.00041 -0.00354 -0.00316 1.91355 A15 1.95154 0.00037 -0.00228 0.00261 0.00033 1.95187 A16 1.87740 -0.00002 -0.00004 -0.00096 -0.00103 1.87637 A17 1.90030 0.00036 0.00469 0.00594 0.01064 1.91094 A18 1.91864 0.00023 -0.00201 0.00149 -0.00053 1.91811 A19 2.00860 0.00093 -0.00237 0.00432 0.00179 2.01039 A20 2.18332 -0.00061 0.00073 -0.00275 -0.00217 2.18115 A21 2.09079 -0.00030 0.00177 -0.00075 0.00086 2.09165 A22 2.13245 -0.00105 -0.00213 -0.00568 -0.00795 2.12450 A23 2.12196 0.00071 0.00157 0.00374 0.00517 2.12714 A24 2.02872 0.00035 0.00089 0.00203 0.00279 2.03151 D1 0.01671 -0.00026 0.00256 -0.00699 -0.00443 0.01228 D2 -3.10784 -0.00032 0.00272 -0.00889 -0.00617 -3.11401 D3 -3.11957 -0.00028 0.00241 -0.00683 -0.00442 -3.12399 D4 0.03905 -0.00033 0.00258 -0.00873 -0.00615 0.03290 D5 -0.43690 0.00055 0.02940 0.20362 0.23302 -0.20387 D6 1.61017 0.00064 0.03078 0.20467 0.23545 1.84562 D7 -2.56779 0.00064 0.03183 0.20269 0.23452 -2.33327 D8 2.72108 0.00050 0.02954 0.20180 0.23135 2.95243 D9 -1.51503 0.00059 0.03092 0.20285 0.23377 -1.28126 D10 0.59019 0.00059 0.03198 0.20087 0.23284 0.82303 D11 -3.12835 0.00045 -0.01118 0.03638 0.02518 -3.10316 D12 -1.07855 -0.00012 -0.01136 0.02990 0.01855 -1.06000 D13 1.05621 0.00008 -0.01521 0.03110 0.01589 1.07209 D14 1.02132 0.00038 -0.00791 0.03450 0.02657 1.04790 D15 3.07112 -0.00019 -0.00809 0.02802 0.01994 3.09106 D16 -1.07731 0.00002 -0.01194 0.02922 0.01728 -1.06003 D17 -1.01918 0.00044 -0.00846 0.03412 0.02565 -0.99354 D18 1.03062 -0.00013 -0.00864 0.02764 0.01901 1.04963 D19 -3.11781 0.00008 -0.01249 0.02884 0.01635 -3.10147 D20 1.02572 -0.00054 0.03931 -0.03647 0.00284 1.02856 D21 -2.14933 0.00038 0.04301 -0.00773 0.03527 -2.11407 D22 -1.07131 -0.00041 0.03837 -0.03496 0.00342 -1.06790 D23 2.03682 0.00051 0.04207 -0.00622 0.03584 2.07266 D24 -3.12382 -0.00074 0.03681 -0.03815 -0.00133 -3.12515 D25 -0.01568 0.00018 0.04050 -0.00941 0.03110 0.01541 D26 -3.11566 -0.00084 0.00772 -0.02742 -0.01971 -3.13537 D27 0.03745 -0.00122 -0.00329 -0.03777 -0.04107 -0.00362 D28 -0.00898 0.00014 0.01146 0.00266 0.01413 0.00515 D29 -3.13907 -0.00024 0.00046 -0.00769 -0.00722 3.13690 Item Value Threshold Converged? Maximum Force 0.005261 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.528029 0.001800 NO RMS Displacement 0.126423 0.001200 NO Predicted change in Energy=-6.963047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953486 1.594097 0.211292 2 6 0 -1.834256 1.197454 -0.355334 3 1 0 -3.307931 2.602812 0.117963 4 1 0 -3.561178 0.928565 0.796925 5 1 0 -1.244601 1.898009 -0.920850 6 6 0 -1.290358 -0.211400 -0.296632 7 1 0 -1.839840 -0.786542 0.441041 8 1 0 -1.439853 -0.693088 -1.260229 9 6 0 0.219977 -0.242129 0.044161 10 1 0 0.553072 -1.277395 0.031509 11 1 0 0.776879 0.289137 -0.719840 12 6 0 0.501688 0.360030 1.396127 13 1 0 0.001439 -0.115651 2.223079 14 6 0 1.290769 1.388355 1.613088 15 1 0 1.458907 1.771933 2.600811 16 1 0 1.809264 1.884865 0.812872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315700 0.000000 3 H 1.073242 2.090636 0.000000 4 H 1.074797 2.093385 1.824343 0.000000 5 H 2.072293 1.076234 2.415204 3.042549 0.000000 6 C 2.506751 1.511338 3.487446 2.766227 2.200307 7 H 2.638263 2.137869 3.707747 2.455860 3.068529 8 H 3.112503 2.132730 4.031387 3.370706 2.620512 9 C 3.670222 2.540053 4.532690 4.029183 2.767025 10 H 4.535828 3.460327 5.474562 4.730663 3.771181 11 H 4.060240 2.788536 4.768719 4.639847 2.591381 12 C 3.855513 3.037355 4.601845 4.145980 3.283792 13 H 3.962588 3.426694 4.772157 3.977001 3.935953 14 C 4.474490 3.698230 4.985814 4.941549 3.620592 15 H 5.021020 4.462482 5.438533 5.400604 4.441503 16 H 4.809390 3.887477 5.213831 5.454944 3.511703 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 H 1.087608 1.750155 0.000000 9 C 1.548611 2.167198 2.158665 0.000000 10 H 2.154590 2.476829 2.445763 1.087607 0.000000 11 H 2.168666 3.058096 2.484087 1.084473 1.751753 12 C 2.530492 2.776611 3.454687 1.506575 2.132131 13 H 2.833169 2.648785 3.813684 2.193499 2.541048 14 C 3.587264 3.988055 4.477125 2.503319 3.186191 15 H 4.459512 4.700227 5.420957 3.482507 4.089041 16 H 3.902946 4.537690 4.636847 2.764210 3.491194 11 12 13 14 15 11 H 0.000000 12 C 2.134964 0.000000 13 H 3.070168 1.077205 0.000000 14 C 2.629623 1.314220 2.072798 0.000000 15 H 3.700077 2.088302 2.414512 1.072847 0.000000 16 H 2.441592 2.091666 3.042857 1.075038 1.825440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282290 -0.908077 0.195742 2 6 0 1.411905 -0.166266 -0.454805 3 1 0 2.751411 -1.759442 -0.259177 4 1 0 2.559722 -0.698944 1.212838 5 1 0 1.147532 -0.417419 -1.467380 6 6 0 0.737675 1.064245 0.106799 7 1 0 0.915361 1.124766 1.175276 8 1 0 1.176595 1.950623 -0.345500 9 6 0 -0.786878 1.071973 -0.164999 10 1 0 -1.200376 1.997727 0.228558 11 1 0 -0.966478 1.063111 -1.234460 12 6 0 -1.477088 -0.101291 0.480625 13 1 0 -1.366962 -0.166155 1.550221 14 6 0 -2.176784 -1.010034 -0.161079 15 1 0 -2.652186 -1.822877 0.353000 16 1 0 -2.311333 -0.974702 -1.227078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8957843 2.1473232 1.7647910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6455465582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691450264 A.U. after 13 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262112 0.000384162 0.000529829 2 6 -0.000264522 -0.001336718 -0.000337734 3 1 0.000174600 0.000161278 0.000361491 4 1 -0.000117619 -0.000111461 -0.000459291 5 1 -0.000208984 -0.000052768 -0.000726667 6 6 -0.000747202 0.000881367 0.000341279 7 1 -0.000264923 -0.000133427 -0.000084869 8 1 0.000545268 0.000272872 0.000164237 9 6 0.000011987 -0.000755344 -0.000667903 10 1 0.000176677 0.000672235 0.000027573 11 1 -0.000010118 0.000182227 -0.000460689 12 6 -0.000992213 -0.002299023 0.000583109 13 1 -0.000019343 0.000617681 -0.000012652 14 6 0.001873993 0.000789051 0.000335118 15 1 -0.000083898 0.000628113 0.000134664 16 1 -0.000335815 0.000099754 0.000272504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299023 RMS 0.000629384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002182646 RMS 0.000415682 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -7.57D-04 DEPred=-6.96D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 5.81D-01 DXNew= 2.8541D+00 1.7428D+00 Trust test= 1.09D+00 RLast= 5.81D-01 DXMaxT set to 1.74D+00 ITU= 1 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00224 0.00264 0.01418 0.02329 Eigenvalues --- 0.03061 0.03075 0.03391 0.04042 0.04303 Eigenvalues --- 0.04941 0.05315 0.05329 0.08933 0.09155 Eigenvalues --- 0.12778 0.12924 0.13795 0.15767 0.15995 Eigenvalues --- 0.16008 0.16076 0.16186 0.18533 0.21479 Eigenvalues --- 0.21956 0.22058 0.28120 0.28356 0.28820 Eigenvalues --- 0.32565 0.33838 0.33882 0.36035 0.36996 Eigenvalues --- 0.37167 0.37222 0.37231 0.37233 0.37457 Eigenvalues --- 0.59248 0.63894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.81394572D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55720 -0.55720 Iteration 1 RMS(Cart)= 0.10736013 RMS(Int)= 0.01120395 Iteration 2 RMS(Cart)= 0.01928467 RMS(Int)= 0.00018710 Iteration 3 RMS(Cart)= 0.00027385 RMS(Int)= 0.00002350 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48631 0.00005 -0.00057 0.00039 -0.00018 2.48613 R2 2.02813 0.00006 -0.00026 0.00026 0.00001 2.02814 R3 2.03107 -0.00011 -0.00015 -0.00058 -0.00073 2.03034 R4 2.03379 0.00023 0.00094 0.00026 0.00120 2.03498 R5 2.85601 -0.00081 -0.00319 -0.00428 -0.00748 2.84854 R6 2.05005 0.00015 0.00006 0.00006 0.00012 2.05018 R7 2.05528 -0.00034 0.00080 -0.00115 -0.00035 2.05493 R8 2.92645 0.00065 0.00195 0.00241 0.00436 2.93081 R9 2.05528 -0.00059 0.00038 -0.00172 -0.00134 2.05394 R10 2.04936 0.00041 -0.00037 0.00130 0.00093 2.05029 R11 2.84701 0.00120 0.00126 0.00029 0.00155 2.84856 R12 2.03562 -0.00027 0.00219 -0.00263 -0.00044 2.03518 R13 2.48352 0.00218 -0.00586 0.00921 0.00335 2.48687 R14 2.02739 0.00034 -0.00081 0.00157 0.00076 2.02814 R15 2.03153 -0.00032 0.00225 -0.00286 -0.00060 2.03092 A1 2.12567 0.00009 0.00008 0.00096 0.00104 2.12670 A2 2.12817 -0.00013 -0.00038 -0.00103 -0.00142 2.12675 A3 2.02934 0.00004 0.00031 0.00008 0.00038 2.02972 A4 2.08994 -0.00014 0.00006 0.00016 0.00021 2.09014 A5 2.17784 0.00038 0.00046 0.00244 0.00289 2.18072 A6 2.01532 -0.00024 -0.00051 -0.00248 -0.00300 2.01232 A7 1.91595 0.00002 -0.00024 0.00282 0.00257 1.91852 A8 1.90602 -0.00011 0.00072 -0.00260 -0.00190 1.90412 A9 1.95846 0.00027 -0.00035 0.00091 0.00055 1.95901 A10 1.87342 0.00011 0.00088 0.00192 0.00281 1.87623 A11 1.91116 -0.00001 -0.00034 0.00323 0.00289 1.91405 A12 1.89678 -0.00029 -0.00062 -0.00634 -0.00696 1.88982 A13 1.89128 0.00014 -0.00350 0.00280 -0.00071 1.89056 A14 1.91355 -0.00029 -0.00176 0.00070 -0.00106 1.91248 A15 1.95187 0.00034 0.00018 0.00069 0.00088 1.95275 A16 1.87637 -0.00001 -0.00057 0.00063 0.00004 1.87641 A17 1.91094 -0.00039 0.00593 -0.00779 -0.00186 1.90908 A18 1.91811 0.00019 -0.00030 0.00292 0.00262 1.92073 A19 2.01039 0.00038 0.00100 0.00144 0.00235 2.01273 A20 2.18115 0.00002 -0.00121 0.00086 -0.00044 2.18071 A21 2.09165 -0.00040 0.00048 -0.00231 -0.00192 2.08973 A22 2.12450 0.00039 -0.00443 0.00665 0.00216 2.12667 A23 2.12714 -0.00008 0.00288 -0.00391 -0.00109 2.12605 A24 2.03151 -0.00030 0.00155 -0.00254 -0.00104 2.03046 D1 0.01228 -0.00030 -0.00247 -0.00641 -0.00888 0.00341 D2 -3.11401 -0.00043 -0.00344 -0.01697 -0.02041 -3.13442 D3 -3.12399 -0.00034 -0.00246 -0.00827 -0.01072 -3.13471 D4 0.03290 -0.00047 -0.00343 -0.01883 -0.02226 0.01064 D5 -0.20387 0.00038 0.12984 0.10374 0.23358 0.02970 D6 1.84562 0.00046 0.13119 0.10617 0.23736 2.08298 D7 -2.33327 0.00019 0.13068 0.09702 0.22769 -2.10559 D8 2.95243 0.00025 0.12891 0.09357 0.22248 -3.10828 D9 -1.28126 0.00033 0.13026 0.09600 0.22626 -1.05500 D10 0.82303 0.00007 0.12974 0.08684 0.21658 1.03962 D11 -3.10316 0.00019 0.01403 0.02213 0.03615 -3.06701 D12 -1.06000 0.00009 0.01033 0.02487 0.03521 -1.02479 D13 1.07209 0.00036 0.00885 0.02954 0.03839 1.11049 D14 1.04790 -0.00002 0.01481 0.01565 0.03045 1.07835 D15 3.09106 -0.00011 0.01111 0.01840 0.02951 3.12057 D16 -1.06003 0.00016 0.00963 0.02306 0.03269 -1.02734 D17 -0.99354 0.00002 0.01429 0.01515 0.02944 -0.96410 D18 1.04963 -0.00007 0.01059 0.01789 0.02849 1.07812 D19 -3.10147 0.00020 0.00911 0.02256 0.03168 -3.06979 D20 1.02856 -0.00018 0.00158 -0.00501 -0.00343 1.02513 D21 -2.11407 0.00001 0.01965 -0.01692 0.00274 -2.11133 D22 -1.06790 -0.00031 0.00190 -0.00375 -0.00185 -1.06975 D23 2.07266 -0.00013 0.01997 -0.01566 0.00431 2.07697 D24 -3.12515 -0.00018 -0.00074 -0.00160 -0.00235 -3.12749 D25 0.01541 0.00000 0.01733 -0.01351 0.00382 0.01923 D26 -3.13537 -0.00048 -0.01098 -0.00315 -0.01413 3.13369 D27 -0.00362 0.00016 -0.02288 0.02305 0.00017 -0.00344 D28 0.00515 -0.00029 0.00787 -0.01558 -0.00771 -0.00257 D29 3.13690 0.00035 -0.00402 0.01062 0.00659 -3.13970 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.470103 0.001800 NO RMS Displacement 0.122760 0.001200 NO Predicted change in Energy=-2.420777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844753 1.627006 0.283207 2 6 0 -1.848447 1.161770 -0.439109 3 1 0 -3.209629 2.629474 0.165811 4 1 0 -3.336207 1.025504 1.025520 5 1 0 -1.375965 1.796404 -1.169618 6 6 0 -1.287105 -0.233586 -0.338739 7 1 0 -1.845694 -0.804887 0.395165 8 1 0 -1.401497 -0.732951 -1.297925 9 6 0 0.218331 -0.235356 0.034102 10 1 0 0.573963 -1.262239 0.014495 11 1 0 0.778339 0.318361 -0.712183 12 6 0 0.459184 0.351446 1.401542 13 1 0 -0.048144 -0.144817 2.211611 14 6 0 1.218973 1.396812 1.650074 15 1 0 1.350160 1.777928 2.644759 16 1 0 1.738986 1.918182 0.867271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315603 0.000000 3 H 1.073246 2.091148 0.000000 4 H 1.074412 2.092161 1.824237 0.000000 5 H 2.072857 1.076868 2.416547 3.042280 0.000000 6 C 2.504973 1.507381 3.485367 2.765019 2.195249 7 H 2.631494 2.136296 3.702399 2.443217 3.071793 8 H 3.186277 2.127744 4.088736 3.497665 2.532736 9 C 3.593457 2.539185 4.469397 3.899669 2.849346 10 H 4.484146 3.456826 5.429907 4.641699 3.815709 11 H 3.978712 2.772349 4.692122 4.522074 2.652336 12 C 3.713990 3.061010 4.491840 3.873079 3.473692 13 H 3.831334 3.460431 4.677283 3.686167 4.118757 14 C 4.293622 3.718737 4.830633 4.612766 3.852797 15 H 4.816327 4.485642 5.259467 5.014989 4.688451 16 H 4.629965 3.892103 5.048442 5.155531 3.723797 6 7 8 9 10 6 C 0.000000 7 H 1.084907 0.000000 8 H 1.087423 1.751868 0.000000 9 C 1.550920 2.171390 2.155398 0.000000 10 H 2.155568 2.491751 2.430028 1.086898 0.000000 11 H 2.170292 3.061611 2.489988 1.084966 1.751606 12 C 2.533843 2.768097 3.453284 1.507394 2.130974 13 H 2.836757 2.639386 3.807139 2.195621 2.542237 14 C 3.590822 3.976741 4.482573 2.505319 3.187743 15 H 4.461235 4.684559 5.424103 3.485668 4.094311 16 H 3.904073 4.526358 4.645343 2.764830 3.492789 11 12 13 14 15 11 H 0.000000 12 C 2.137940 0.000000 13 H 3.073464 1.076972 0.000000 14 C 2.633909 1.315994 2.073048 0.000000 15 H 3.704913 2.091478 2.416572 1.073246 0.000000 16 H 2.444779 2.092367 3.042539 1.074718 1.824917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136714 -1.006268 0.201149 2 6 0 1.458868 -0.098604 -0.467791 3 1 0 2.621755 -1.827560 -0.290859 4 1 0 2.232807 -0.968216 1.270579 5 1 0 1.379000 -0.173127 -1.539104 6 6 0 0.759467 1.085479 0.149448 7 1 0 0.923417 1.093926 1.221862 8 1 0 1.186286 2.000732 -0.253822 9 6 0 -0.763080 1.087466 -0.145846 10 1 0 -1.188708 2.001325 0.260415 11 1 0 -0.925340 1.100503 -1.218531 12 6 0 -1.455850 -0.102702 0.467187 13 1 0 -1.360640 -0.190815 1.536318 14 6 0 -2.137748 -1.006222 -0.204011 15 1 0 -2.606240 -1.839697 0.283526 16 1 0 -2.252569 -0.951966 -1.271200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6069262 2.2477007 1.8123436 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1495208474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691607441 A.U. after 13 cycles Convg = 0.2973D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039766 0.000119579 -0.000188095 2 6 -0.000066635 0.000233397 -0.000332031 3 1 0.000137778 0.000109230 0.000147798 4 1 -0.000199339 -0.000154237 -0.000090074 5 1 0.000025399 0.000159539 0.000162753 6 6 -0.000566704 -0.000511153 -0.000751753 7 1 0.000348895 -0.000075211 0.000188143 8 1 -0.000132210 -0.000211230 0.000467231 9 6 0.000151083 0.000032208 0.000038336 10 1 0.000119054 0.000082763 -0.000102742 11 1 -0.000138395 0.000106597 0.000068252 12 6 0.000527553 0.000457610 0.000442434 13 1 -0.000110410 0.000219638 -0.000065289 14 6 -0.000202632 -0.000523917 -0.000137845 15 1 0.000199449 -0.000107336 0.000035423 16 1 -0.000132653 0.000062523 0.000117459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751753 RMS 0.000260241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000785849 RMS 0.000214394 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.57D-04 DEPred=-2.42D-04 R= 6.49D-01 SS= 1.41D+00 RLast= 5.67D-01 DXNew= 2.9310D+00 1.7013D+00 Trust test= 6.49D-01 RLast= 5.67D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00185 0.00289 0.01413 0.02322 Eigenvalues --- 0.02996 0.03070 0.03409 0.04035 0.04296 Eigenvalues --- 0.04937 0.05312 0.05330 0.08936 0.09150 Eigenvalues --- 0.12796 0.12899 0.13797 0.15780 0.15992 Eigenvalues --- 0.16008 0.16025 0.16186 0.18527 0.21453 Eigenvalues --- 0.21944 0.22194 0.28046 0.28370 0.28753 Eigenvalues --- 0.32558 0.33842 0.33883 0.36016 0.36996 Eigenvalues --- 0.37169 0.37222 0.37231 0.37238 0.37391 Eigenvalues --- 0.59247 0.63924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.33008969D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69050 0.36976 -0.06026 Iteration 1 RMS(Cart)= 0.04718174 RMS(Int)= 0.00051593 Iteration 2 RMS(Cart)= 0.00085681 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48613 -0.00003 0.00000 -0.00004 -0.00005 2.48608 R2 2.02814 0.00004 -0.00003 0.00010 0.00007 2.02821 R3 2.03034 0.00012 0.00021 0.00024 0.00045 2.03080 R4 2.03498 -0.00001 -0.00027 0.00079 0.00052 2.03550 R5 2.84854 0.00048 0.00197 -0.00038 0.00159 2.85012 R6 2.05018 -0.00001 -0.00003 0.00025 0.00022 2.05040 R7 2.05493 -0.00030 0.00019 -0.00082 -0.00063 2.05430 R8 2.93081 0.00050 -0.00114 0.00058 -0.00056 2.93026 R9 2.05394 -0.00004 0.00046 -0.00039 0.00006 2.05400 R10 2.05029 -0.00006 -0.00033 0.00033 0.00000 2.05029 R11 2.84856 0.00044 -0.00034 0.00321 0.00286 2.85142 R12 2.03518 -0.00010 0.00037 0.00035 0.00073 2.03591 R13 2.48687 -0.00053 -0.00167 -0.00159 -0.00326 2.48361 R14 2.02814 0.00002 -0.00032 0.00006 -0.00026 2.02788 R15 2.03092 -0.00012 0.00043 0.00038 0.00081 2.03173 A1 2.12670 0.00000 -0.00031 0.00000 -0.00031 2.12639 A2 2.12675 -0.00002 0.00040 -0.00025 0.00015 2.12690 A3 2.02972 0.00002 -0.00009 0.00025 0.00017 2.02989 A4 2.09014 -0.00019 -0.00006 -0.00096 -0.00102 2.08913 A5 2.18072 0.00010 -0.00084 0.00108 0.00023 2.18096 A6 2.01232 0.00010 0.00088 -0.00009 0.00078 2.01310 A7 1.91852 0.00036 -0.00082 0.00180 0.00097 1.91949 A8 1.90412 0.00016 0.00067 0.00292 0.00359 1.90770 A9 1.95901 -0.00035 -0.00021 -0.00206 -0.00227 1.95674 A10 1.87623 -0.00010 -0.00078 0.00010 -0.00068 1.87556 A11 1.91405 -0.00016 -0.00093 -0.00135 -0.00228 1.91177 A12 1.88982 0.00010 0.00209 -0.00133 0.00076 1.89057 A13 1.89056 -0.00020 -0.00016 0.00011 -0.00006 1.89051 A14 1.91248 -0.00023 0.00014 -0.00166 -0.00152 1.91096 A15 1.95275 0.00079 -0.00025 0.00268 0.00243 1.95518 A16 1.87641 0.00010 -0.00008 -0.00143 -0.00151 1.87490 A17 1.90908 -0.00030 0.00122 0.00056 0.00178 1.91086 A18 1.92073 -0.00018 -0.00084 -0.00041 -0.00125 1.91948 A19 2.01273 -0.00002 -0.00062 0.00107 0.00044 2.01318 A20 2.18071 0.00016 0.00000 -0.00005 -0.00006 2.18066 A21 2.08973 -0.00014 0.00065 -0.00103 -0.00040 2.08933 A22 2.12667 0.00000 -0.00115 -0.00081 -0.00196 2.12471 A23 2.12605 0.00007 0.00065 0.00137 0.00202 2.12807 A24 2.03046 -0.00007 0.00049 -0.00056 -0.00006 2.03040 D1 0.00341 -0.00014 0.00248 -0.00463 -0.00216 0.00125 D2 -3.13442 -0.00025 0.00595 -0.01543 -0.00948 3.13928 D3 -3.13471 -0.00015 0.00305 -0.00636 -0.00331 -3.13802 D4 0.01064 -0.00026 0.00652 -0.01716 -0.01063 0.00001 D5 0.02970 -0.00024 -0.05825 0.00070 -0.05755 -0.02785 D6 2.08298 -0.00005 -0.05928 0.00359 -0.05568 2.02731 D7 -2.10559 -0.00004 -0.05634 0.00257 -0.05377 -2.15935 D8 -3.10828 -0.00034 -0.05492 -0.00966 -0.06459 3.11032 D9 -1.05500 -0.00015 -0.05594 -0.00677 -0.06271 -1.11771 D10 1.03962 -0.00015 -0.05300 -0.00780 -0.06080 0.97882 D11 -3.06701 0.00015 -0.00967 0.04024 0.03057 -3.03644 D12 -1.02479 0.00003 -0.00978 0.03767 0.02789 -0.99690 D13 1.11049 0.00016 -0.01093 0.03780 0.02687 1.13736 D14 1.07835 0.00005 -0.00782 0.04032 0.03249 1.11084 D15 3.12057 -0.00008 -0.00793 0.03774 0.02981 -3.13280 D16 -1.02734 0.00006 -0.00908 0.03787 0.02880 -0.99855 D17 -0.96410 0.00020 -0.00757 0.04170 0.03413 -0.92997 D18 1.07812 0.00008 -0.00767 0.03913 0.03145 1.10957 D19 -3.06979 0.00021 -0.00882 0.03925 0.03043 -3.03935 D20 1.02513 -0.00008 0.00123 -0.06325 -0.06202 0.96311 D21 -2.11133 -0.00017 0.00128 -0.06083 -0.05955 -2.17088 D22 -1.06975 -0.00013 0.00078 -0.06548 -0.06470 -1.13445 D23 2.07697 -0.00022 0.00083 -0.06306 -0.06223 2.01474 D24 -3.12749 0.00003 0.00065 -0.06383 -0.06319 3.09251 D25 0.01923 -0.00006 0.00069 -0.06141 -0.06072 -0.04149 D26 3.13369 0.00024 0.00319 0.00502 0.00821 -3.14129 D27 -0.00344 0.00015 -0.00253 0.00443 0.00190 -0.00154 D28 -0.00257 0.00015 0.00324 0.00754 0.01078 0.00821 D29 -3.13970 0.00007 -0.00248 0.00695 0.00447 -3.13523 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.146911 0.001800 NO RMS Displacement 0.047207 0.001200 NO Predicted change in Energy=-7.585084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890440 1.613997 0.252223 2 6 0 -1.863965 1.161630 -0.435135 3 1 0 -3.254774 2.616363 0.131961 4 1 0 -3.409195 1.001240 0.966575 5 1 0 -1.367476 1.807298 -1.140008 6 6 0 -1.292775 -0.229542 -0.320641 7 1 0 -1.835311 -0.792284 0.431857 8 1 0 -1.416719 -0.747996 -1.268064 9 6 0 0.217059 -0.213408 0.032316 10 1 0 0.587816 -1.234425 -0.006202 11 1 0 0.757612 0.356960 -0.715770 12 6 0 0.471491 0.363043 1.403364 13 1 0 -0.063553 -0.110864 2.209489 14 6 0 1.270271 1.375170 1.658026 15 1 0 1.413726 1.743962 2.655513 16 1 0 1.816728 1.877906 0.880477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315579 0.000000 3 H 1.073285 2.090980 0.000000 4 H 1.074651 2.092427 1.824568 0.000000 5 H 2.072461 1.077142 2.415448 3.042374 0.000000 6 C 2.505862 1.508220 3.486182 2.766041 2.196739 7 H 2.633581 2.137820 3.704549 2.445355 3.073671 8 H 3.172087 2.130839 4.081351 3.467478 2.558974 9 C 3.611692 2.537696 4.480085 3.936741 2.822826 10 H 4.503172 3.454894 5.441797 4.681943 3.789560 11 H 3.978120 2.756613 4.682178 4.539567 2.607577 12 C 3.767306 3.077690 4.536405 3.956995 3.454912 13 H 3.846729 3.443074 4.683779 3.738306 4.074150 14 C 4.398277 3.774964 4.934113 4.745032 3.869553 15 H 4.931383 4.542518 5.378131 5.163789 4.705856 16 H 4.756236 3.973837 5.179356 5.299644 3.771804 6 7 8 9 10 6 C 0.000000 7 H 1.085024 0.000000 8 H 1.087091 1.751260 0.000000 9 C 1.550625 2.169551 2.155459 0.000000 10 H 2.155292 2.501785 2.418072 1.086932 0.000000 11 H 2.168917 3.059585 2.500735 1.084965 1.750664 12 C 2.536925 2.756800 3.454892 1.508909 2.133615 13 H 2.815427 2.600661 3.785548 2.197577 2.568260 14 C 3.613783 3.980702 4.504415 2.505149 3.169446 15 H 4.480777 4.683314 5.442033 3.484892 4.078926 16 H 3.943733 4.546269 4.686872 2.766209 3.461651 11 12 13 14 15 11 H 0.000000 12 C 2.138371 0.000000 13 H 3.074136 1.077357 0.000000 14 C 2.633340 1.314269 2.071593 0.000000 15 H 3.704025 2.088688 2.412814 1.073110 0.000000 16 H 2.446018 2.092339 3.042521 1.075147 1.825131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188601 -0.987595 0.188775 2 6 0 1.467886 -0.104491 -0.468070 3 1 0 2.669988 -1.807923 -0.308487 4 1 0 2.326235 -0.928845 1.252956 5 1 0 1.350312 -0.198748 -1.534619 6 6 0 0.759968 1.070901 0.158055 7 1 0 0.909686 1.064328 1.232679 8 1 0 1.187756 1.993852 -0.225256 9 6 0 -0.758958 1.071240 -0.153875 10 1 0 -1.186713 1.993002 0.231875 11 1 0 -0.907797 1.068825 -1.228580 12 6 0 -1.464337 -0.109376 0.466926 13 1 0 -1.333281 -0.217729 1.530779 14 6 0 -2.193173 -0.982380 -0.191833 15 1 0 -2.673271 -1.804726 0.302960 16 1 0 -2.342839 -0.911833 -1.254172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7627928 2.1775606 1.7800068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6781314629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691650529 A.U. after 11 cycles Convg = 0.2286D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189975 0.000019018 -0.000015517 2 6 0.000486521 0.000232522 0.000277461 3 1 -0.000101140 -0.000044522 -0.000086516 4 1 0.000109793 0.000079968 0.000071550 5 1 -0.000094037 -0.000175308 0.000121185 6 6 -0.000222637 -0.000282714 -0.000392652 7 1 0.000000708 -0.000023664 -0.000096906 8 1 -0.000097478 0.000083938 0.000040054 9 6 -0.000069409 0.000069690 0.000033587 10 1 0.000104461 0.000026352 0.000399427 11 1 0.000130351 -0.000039299 0.000057314 12 6 -0.001824332 -0.001177520 -0.000794653 13 1 0.000409250 -0.000083197 -0.000305688 14 6 0.001601166 0.001147458 0.000325251 15 1 0.000104145 0.000280029 0.000069203 16 1 -0.000347387 -0.000112751 0.000296901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824332 RMS 0.000477261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001971761 RMS 0.000284551 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -4.31D-05 DEPred=-7.59D-05 R= 5.68D-01 SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.9310D+00 6.9081D-01 Trust test= 5.68D-01 RLast= 2.30D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00221 0.00345 0.01456 0.02430 Eigenvalues --- 0.03048 0.03072 0.03354 0.04075 0.04307 Eigenvalues --- 0.04931 0.05326 0.05333 0.08993 0.09126 Eigenvalues --- 0.12789 0.12841 0.13897 0.15781 0.15942 Eigenvalues --- 0.16008 0.16011 0.16188 0.18531 0.21259 Eigenvalues --- 0.21906 0.22117 0.28200 0.28487 0.28612 Eigenvalues --- 0.32596 0.33862 0.33885 0.35982 0.37057 Eigenvalues --- 0.37178 0.37210 0.37230 0.37269 0.37343 Eigenvalues --- 0.59403 0.65742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-9.53470197D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65010 0.33502 -0.13024 0.14513 Iteration 1 RMS(Cart)= 0.01227610 RMS(Int)= 0.00007055 Iteration 2 RMS(Cart)= 0.00010313 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48608 0.00014 0.00017 -0.00002 0.00015 2.48623 R2 2.02821 0.00000 0.00004 -0.00004 0.00000 2.02822 R3 2.03080 -0.00005 -0.00011 0.00005 -0.00006 2.03073 R4 2.03550 -0.00023 -0.00044 -0.00028 -0.00072 2.03478 R5 2.85012 0.00000 0.00039 0.00055 0.00094 2.85106 R6 2.05040 -0.00006 -0.00010 -0.00007 -0.00017 2.05023 R7 2.05430 -0.00006 0.00002 -0.00023 -0.00022 2.05409 R8 2.93026 0.00013 -0.00038 0.00082 0.00044 2.93070 R9 2.05400 0.00000 -0.00010 0.00001 -0.00009 2.05391 R10 2.05029 0.00000 0.00008 -0.00012 -0.00004 2.05025 R11 2.85142 -0.00036 -0.00135 0.00042 -0.00093 2.85049 R12 2.03591 -0.00040 -0.00082 -0.00020 -0.00102 2.03489 R13 2.48361 0.00197 0.00262 0.00003 0.00265 2.48626 R14 2.02788 0.00017 0.00029 0.00007 0.00036 2.02824 R15 2.03173 -0.00044 -0.00086 -0.00022 -0.00108 2.03065 A1 2.12639 0.00002 0.00007 0.00001 0.00008 2.12647 A2 2.12690 0.00000 0.00007 -0.00003 0.00004 2.12694 A3 2.02989 -0.00002 -0.00014 0.00003 -0.00012 2.02977 A4 2.08913 0.00000 0.00034 -0.00050 -0.00016 2.08897 A5 2.18096 0.00009 -0.00024 0.00026 0.00002 2.18097 A6 2.01310 -0.00009 -0.00010 0.00024 0.00014 2.01324 A7 1.91949 0.00008 -0.00032 0.00046 0.00015 1.91964 A8 1.90770 0.00010 -0.00141 0.00143 0.00001 1.90772 A9 1.95674 -0.00041 0.00088 -0.00178 -0.00091 1.95584 A10 1.87556 -0.00009 -0.00004 -0.00041 -0.00044 1.87512 A11 1.91177 0.00011 0.00084 -0.00125 -0.00041 1.91136 A12 1.89057 0.00022 0.00000 0.00164 0.00164 1.89221 A13 1.89051 0.00022 0.00094 0.00018 0.00113 1.89164 A14 1.91096 0.00006 0.00101 -0.00004 0.00097 1.91193 A15 1.95518 0.00002 -0.00091 0.00150 0.00059 1.95576 A16 1.87490 0.00002 0.00068 -0.00003 0.00065 1.87556 A17 1.91086 -0.00025 -0.00214 -0.00132 -0.00346 1.90740 A18 1.91948 -0.00007 0.00048 -0.00035 0.00012 1.91960 A19 2.01318 -0.00018 -0.00045 -0.00012 -0.00055 2.01263 A20 2.18066 0.00019 0.00034 0.00039 0.00076 2.18141 A21 2.08933 -0.00001 0.00004 -0.00026 -0.00019 2.08914 A22 2.12471 0.00032 0.00181 0.00007 0.00188 2.12659 A23 2.12807 -0.00017 -0.00144 0.00020 -0.00124 2.12683 A24 2.03040 -0.00015 -0.00037 -0.00027 -0.00064 2.02976 D1 0.00125 0.00007 0.00153 -0.00097 0.00056 0.00181 D2 3.13928 0.00017 0.00452 0.00148 0.00600 -3.13790 D3 -3.13802 0.00007 0.00196 -0.00100 0.00096 -3.13707 D4 0.00001 0.00018 0.00494 0.00145 0.00640 0.00640 D5 -0.02785 -0.00006 -0.01716 0.00013 -0.01703 -0.04487 D6 2.02731 -0.00006 -0.01822 0.00075 -0.01747 2.00983 D7 -2.15935 0.00002 -0.01861 0.00262 -0.01599 -2.17534 D8 3.11032 0.00004 -0.01429 0.00249 -0.01180 3.09852 D9 -1.11771 0.00004 -0.01535 0.00311 -0.01224 -1.12995 D10 0.97882 0.00012 -0.01574 0.00498 -0.01076 0.96806 D11 -3.03644 -0.00021 -0.01489 -0.00133 -0.01622 -3.05266 D12 -0.99690 -0.00003 -0.01298 -0.00129 -0.01426 -1.01116 D13 1.13736 -0.00006 -0.01228 -0.00075 -0.01303 1.12433 D14 1.11084 -0.00012 -0.01568 0.00017 -0.01550 1.09533 D15 -3.13280 0.00007 -0.01376 0.00022 -0.01355 3.13684 D16 -0.99855 0.00004 -0.01307 0.00076 -0.01231 -1.01086 D17 -0.92997 -0.00020 -0.01610 0.00043 -0.01567 -0.94565 D18 1.10957 -0.00001 -0.01419 0.00047 -0.01372 1.09585 D19 -3.03935 -0.00004 -0.01349 0.00101 -0.01248 -3.05184 D20 0.96311 0.00017 0.02134 -0.00165 0.01969 0.98280 D21 -2.17088 -0.00003 0.01568 -0.00343 0.01225 -2.15863 D22 -1.13445 0.00006 0.02217 -0.00196 0.02022 -1.11423 D23 2.01474 -0.00014 0.01651 -0.00373 0.01278 2.02752 D24 3.09251 0.00022 0.02234 -0.00093 0.02141 3.11392 D25 -0.04149 0.00002 0.01668 -0.00270 0.01397 -0.02752 D26 -3.14129 0.00003 0.00020 0.00110 0.00129 -3.14000 D27 -0.00154 0.00024 0.00529 0.00088 0.00616 0.00462 D28 0.00821 -0.00018 -0.00571 -0.00075 -0.00646 0.00175 D29 -3.13523 0.00003 -0.00061 -0.00097 -0.00158 -3.13681 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.043350 0.001800 NO RMS Displacement 0.012276 0.001200 NO Predicted change in Energy=-1.479892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894376 1.612992 0.250706 2 6 0 -1.858030 1.166825 -0.425957 3 1 0 -3.257105 2.616407 0.134386 4 1 0 -3.423064 0.993952 0.952193 5 1 0 -1.351503 1.818902 -1.117069 6 6 0 -1.292719 -0.228060 -0.321320 7 1 0 -1.838057 -0.794077 0.426555 8 1 0 -1.418617 -0.739084 -1.272382 9 6 0 0.216798 -0.219652 0.034285 10 1 0 0.581516 -1.243102 0.005144 11 1 0 0.763303 0.342196 -0.715890 12 6 0 0.473266 0.361875 1.402266 13 1 0 -0.051256 -0.116764 2.211784 14 6 0 1.268928 1.379403 1.652360 15 1 0 1.415840 1.751998 2.648131 16 1 0 1.805573 1.885238 0.870789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315657 0.000000 3 H 1.073286 2.091096 0.000000 4 H 1.074619 2.092490 1.824475 0.000000 5 H 2.072116 1.076759 2.415258 3.041998 0.000000 6 C 2.506390 1.508717 3.486756 2.766499 2.196981 7 H 2.634524 2.138297 3.705464 2.446547 3.073625 8 H 3.167006 2.131199 4.076561 3.459762 2.563575 9 C 3.617296 2.537528 4.485672 3.945121 2.817958 10 H 4.505486 3.456151 5.444954 4.683798 3.791015 11 H 3.990972 2.763234 4.696668 4.553346 2.610366 12 C 3.772585 3.070062 4.539394 3.972842 3.435077 13 H 3.862799 3.445244 4.697156 3.766875 4.064321 14 C 4.399125 3.760645 4.931469 4.759579 3.837910 15 H 4.934058 4.528870 5.376107 5.183225 4.673264 16 H 4.748489 3.952171 5.167940 5.304683 3.731369 6 7 8 9 10 6 C 0.000000 7 H 1.084936 0.000000 8 H 1.086975 1.750812 0.000000 9 C 1.550860 2.169393 2.156797 0.000000 10 H 2.156304 2.496706 2.426240 1.086884 0.000000 11 H 2.169817 3.059963 2.497925 1.084945 1.751030 12 C 2.537218 2.762327 3.456164 1.508416 2.130638 13 H 2.823160 2.615044 3.794255 2.196347 2.557009 14 C 3.611285 3.984968 4.501666 2.506416 3.172284 15 H 4.480464 4.691028 5.441513 3.486732 4.080699 16 H 3.935298 4.544460 4.677142 2.766678 3.469030 11 12 13 14 15 11 H 0.000000 12 C 2.138012 0.000000 13 H 3.073342 1.076819 0.000000 14 C 2.634400 1.315670 2.072283 0.000000 15 H 3.705400 2.091188 2.415583 1.073299 0.000000 16 H 2.446397 2.092402 3.042054 1.074574 1.824443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195339 -0.980433 0.192083 2 6 0 1.459261 -0.112177 -0.467669 3 1 0 2.674856 -1.805312 -0.299427 4 1 0 2.347817 -0.904559 1.253119 5 1 0 1.326485 -0.224098 -1.530333 6 6 0 0.758573 1.072830 0.149602 7 1 0 0.913884 1.077495 1.223354 8 1 0 1.187794 1.989961 -0.245565 9 6 0 -0.762315 1.073212 -0.153820 10 1 0 -1.189770 1.992499 0.237986 11 1 0 -0.918237 1.073412 -1.227502 12 6 0 -1.464460 -0.107704 0.468876 13 1 0 -1.343067 -0.206229 1.534285 14 6 0 -2.187237 -0.988457 -0.189042 15 1 0 -2.666997 -1.810818 0.306462 16 1 0 -2.327735 -0.925975 -1.252558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7577761 2.1797697 1.7805674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6752680102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691665171 A.U. after 10 cycles Convg = 0.6246D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016692 -0.000011494 0.000044050 2 6 -0.000015296 -0.000203228 0.000086078 3 1 -0.000001915 -0.000000051 -0.000006379 4 1 0.000029362 0.000023091 0.000009435 5 1 0.000055571 -0.000035943 -0.000052949 6 6 0.000029713 0.000125196 0.000099047 7 1 -0.000087313 0.000027949 -0.000023214 8 1 0.000067241 0.000076084 -0.000042855 9 6 0.000021242 0.000013347 -0.000023584 10 1 0.000026192 -0.000039061 0.000003087 11 1 0.000013674 -0.000005784 -0.000000097 12 6 -0.000124193 0.000060819 -0.000046355 13 1 -0.000013623 -0.000009523 -0.000000442 14 6 0.000008320 -0.000008686 -0.000031273 15 1 0.000008917 -0.000030285 -0.000004978 16 1 -0.000001199 0.000017568 -0.000009571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203228 RMS 0.000053070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235137 RMS 0.000049558 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.46D-05 DEPred=-1.48D-05 R= 9.89D-01 SS= 1.41D+00 RLast= 7.09D-02 DXNew= 2.9310D+00 2.1255D-01 Trust test= 9.89D-01 RLast= 7.09D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00236 0.00345 0.01470 0.02379 Eigenvalues --- 0.03054 0.03072 0.03265 0.04095 0.04269 Eigenvalues --- 0.05018 0.05314 0.05351 0.09000 0.09123 Eigenvalues --- 0.12797 0.12976 0.13952 0.15785 0.16002 Eigenvalues --- 0.16011 0.16050 0.16169 0.18528 0.21451 Eigenvalues --- 0.21586 0.22164 0.28277 0.28370 0.29083 Eigenvalues --- 0.32597 0.33884 0.33897 0.36053 0.37010 Eigenvalues --- 0.37176 0.37180 0.37230 0.37250 0.37401 Eigenvalues --- 0.59593 0.67985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.88066735D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71482 0.14950 0.15525 -0.05837 0.03879 Iteration 1 RMS(Cart)= 0.00478063 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48623 0.00002 0.00000 0.00002 0.00002 2.48625 R2 2.02822 0.00000 0.00001 0.00000 0.00001 2.02823 R3 2.03073 -0.00002 -0.00005 0.00001 -0.00004 2.03070 R4 2.03478 0.00004 0.00009 0.00000 0.00010 2.03487 R5 2.85106 -0.00024 -0.00041 -0.00023 -0.00064 2.85043 R6 2.05023 0.00001 0.00002 0.00001 0.00002 2.05025 R7 2.05409 -0.00001 0.00008 -0.00013 -0.00004 2.05404 R8 2.93070 -0.00009 -0.00010 0.00006 -0.00004 2.93066 R9 2.05391 0.00005 -0.00004 0.00011 0.00007 2.05399 R10 2.05025 0.00000 0.00006 -0.00005 0.00001 2.05026 R11 2.85049 -0.00009 -0.00018 -0.00004 -0.00022 2.85027 R12 2.03489 0.00001 0.00003 -0.00001 0.00002 2.03492 R13 2.48626 -0.00002 0.00016 -0.00019 -0.00003 2.48622 R14 2.02824 -0.00001 0.00000 -0.00003 -0.00003 2.02821 R15 2.03065 0.00001 0.00003 -0.00001 0.00002 2.03067 A1 2.12647 0.00000 0.00003 -0.00004 -0.00001 2.12646 A2 2.12694 0.00000 -0.00003 0.00002 -0.00001 2.12693 A3 2.02977 0.00000 0.00000 0.00002 0.00002 2.02979 A4 2.08897 0.00006 0.00018 0.00005 0.00023 2.08920 A5 2.18097 0.00004 -0.00001 0.00020 0.00019 2.18116 A6 2.01324 -0.00010 -0.00017 -0.00025 -0.00042 2.01282 A7 1.91964 -0.00005 -0.00011 -0.00009 -0.00019 1.91945 A8 1.90772 0.00002 -0.00058 0.00049 -0.00009 1.90763 A9 1.95584 -0.00004 0.00060 -0.00090 -0.00030 1.95554 A10 1.87512 0.00002 0.00021 0.00013 0.00034 1.87545 A11 1.91136 0.00009 0.00051 0.00000 0.00050 1.91186 A12 1.89221 -0.00002 -0.00066 0.00043 -0.00023 1.89198 A13 1.89164 0.00005 -0.00008 0.00027 0.00018 1.89182 A14 1.91193 0.00006 0.00003 0.00005 0.00009 1.91201 A15 1.95576 -0.00016 -0.00049 0.00010 -0.00039 1.95537 A16 1.87556 -0.00003 0.00006 -0.00005 0.00001 1.87557 A17 1.90740 0.00006 0.00030 -0.00012 0.00018 1.90758 A18 1.91960 0.00003 0.00021 -0.00025 -0.00004 1.91956 A19 2.01263 0.00001 0.00007 -0.00008 0.00000 2.01262 A20 2.18141 -0.00005 -0.00013 0.00004 -0.00009 2.18133 A21 2.08914 0.00003 0.00004 0.00005 0.00009 2.08924 A22 2.12659 -0.00002 0.00008 -0.00019 -0.00011 2.12648 A23 2.12683 0.00001 -0.00014 0.00023 0.00009 2.12692 A24 2.02976 0.00001 0.00006 -0.00004 0.00002 2.02978 D1 0.00181 0.00001 0.00013 0.00005 0.00018 0.00200 D2 -3.13790 0.00000 -0.00059 -0.00021 -0.00079 -3.13870 D3 -3.13707 0.00003 0.00014 0.00057 0.00070 -3.13636 D4 0.00640 0.00002 -0.00058 0.00030 -0.00027 0.00613 D5 -0.04487 0.00005 0.00820 0.00074 0.00894 -0.03594 D6 2.00983 0.00005 0.00805 0.00113 0.00918 2.01902 D7 -2.17534 0.00001 0.00721 0.00142 0.00864 -2.16670 D8 3.09852 0.00004 0.00751 0.00049 0.00800 3.10652 D9 -1.12995 0.00004 0.00736 0.00088 0.00824 -1.12171 D10 0.96806 0.00000 0.00653 0.00117 0.00770 0.97576 D11 -3.05266 -0.00003 0.00021 -0.00299 -0.00278 -3.05544 D12 -1.01116 0.00000 0.00025 -0.00287 -0.00262 -1.01378 D13 1.12433 -0.00004 0.00020 -0.00308 -0.00288 1.12145 D14 1.09533 0.00001 -0.00042 -0.00226 -0.00268 1.09265 D15 3.13684 0.00003 -0.00038 -0.00215 -0.00252 3.13431 D16 -1.01086 0.00000 -0.00043 -0.00236 -0.00278 -1.01364 D17 -0.94565 -0.00005 -0.00058 -0.00266 -0.00323 -0.94888 D18 1.09585 -0.00002 -0.00053 -0.00254 -0.00307 1.09278 D19 -3.05184 -0.00006 -0.00058 -0.00275 -0.00333 -3.05517 D20 0.98280 0.00001 0.00262 -0.00429 -0.00167 0.98114 D21 -2.15863 0.00000 0.00327 -0.00515 -0.00188 -2.16051 D22 -1.11423 0.00001 0.00284 -0.00461 -0.00177 -1.11599 D23 2.02752 0.00000 0.00349 -0.00547 -0.00197 2.02555 D24 3.11392 -0.00001 0.00247 -0.00433 -0.00186 3.11206 D25 -0.02752 -0.00002 0.00312 -0.00519 -0.00206 -0.02958 D26 -3.14000 0.00003 -0.00099 0.00154 0.00054 -3.13946 D27 0.00462 0.00002 -0.00042 0.00068 0.00026 0.00488 D28 0.00175 0.00001 -0.00032 0.00064 0.00033 0.00208 D29 -3.13681 0.00000 0.00025 -0.00022 0.00004 -3.13677 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015811 0.001800 NO RMS Displacement 0.004781 0.001200 NO Predicted change in Energy=-1.592334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890073 1.613050 0.254690 2 6 0 -1.858031 1.165350 -0.427538 3 1 0 -3.252825 2.616563 0.139252 4 1 0 -3.414697 0.995386 0.960397 5 1 0 -1.354890 1.816127 -1.122417 6 6 0 -1.292345 -0.229101 -0.324001 7 1 0 -1.839029 -0.796426 0.421915 8 1 0 -1.415876 -0.738502 -1.276217 9 6 0 0.216521 -0.220016 0.034249 10 1 0 0.581630 -1.243423 0.007126 11 1 0 0.764331 0.341063 -0.715559 12 6 0 0.469904 0.363491 1.401832 13 1 0 -0.057453 -0.113123 2.210719 14 6 0 1.266314 1.380320 1.652300 15 1 0 1.411286 1.754115 2.647889 16 1 0 1.805728 1.884178 0.871345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315667 0.000000 3 H 1.073291 2.091105 0.000000 4 H 1.074599 2.092477 1.824471 0.000000 5 H 2.072305 1.076809 2.415505 3.042127 0.000000 6 C 2.506219 1.508381 3.486529 2.766482 2.196438 7 H 2.634052 2.137872 3.705025 2.446076 3.073237 8 H 3.169657 2.130823 4.078528 3.464693 2.559980 9 C 3.613814 2.536977 4.482585 3.939632 2.820122 10 H 4.502605 3.455874 5.442425 4.678849 3.792997 11 H 3.989235 2.763908 4.695332 4.549862 2.613894 12 C 3.763878 3.067386 4.530910 3.960338 3.436838 13 H 3.850903 3.440491 4.685356 3.750091 4.063883 14 C 4.391244 3.759451 4.923436 4.747501 3.841835 15 H 4.924326 4.526956 5.365725 5.168501 4.676621 16 H 4.743872 3.953093 5.163459 5.296293 3.737543 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086952 1.751019 0.000000 9 C 1.550840 2.169751 2.156588 0.000000 10 H 2.156451 2.496287 2.427333 1.086923 0.000000 11 H 2.169867 3.060263 2.496617 1.084950 1.751070 12 C 2.536767 2.763479 3.455793 1.508300 2.130696 13 H 2.821917 2.615480 3.794092 2.196249 2.557700 14 C 3.611473 3.986881 4.501084 2.506238 3.171658 15 H 4.480502 4.693054 5.441010 3.486512 4.080097 16 H 3.936097 4.546634 4.676453 2.766576 3.468023 11 12 13 14 15 11 H 0.000000 12 C 2.137881 0.000000 13 H 3.073226 1.076831 0.000000 14 C 2.634160 1.315653 2.072333 0.000000 15 H 3.705138 2.091098 2.415551 1.073283 0.000000 16 H 2.446217 2.092447 3.042134 1.074584 1.824448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188829 -0.984321 0.191686 2 6 0 1.459468 -0.110501 -0.468203 3 1 0 2.667367 -1.809224 -0.300747 4 1 0 2.336092 -0.913465 1.253785 5 1 0 1.331088 -0.217634 -1.531951 6 6 0 0.759872 1.074195 0.150080 7 1 0 0.916976 1.078641 1.223584 8 1 0 1.188334 1.991283 -0.245946 9 6 0 -0.761350 1.074388 -0.151562 10 1 0 -1.189178 1.992229 0.243320 11 1 0 -0.918618 1.077386 -1.225049 12 6 0 -1.461354 -0.108965 0.468629 13 1 0 -1.337063 -0.211354 1.533351 14 6 0 -2.185740 -0.987362 -0.190633 15 1 0 -2.664259 -1.811419 0.303217 16 1 0 -2.329094 -0.921045 -1.253545 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7464722 2.1855581 1.7833972 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7282528089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666828 A.U. after 9 cycles Convg = 0.5151D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018514 0.000007581 0.000017688 2 6 -0.000015547 -0.000029819 0.000028113 3 1 -0.000001873 -0.000005183 -0.000003999 4 1 0.000000855 0.000000602 -0.000009718 5 1 0.000002308 -0.000011091 -0.000024087 6 6 0.000003929 0.000021549 0.000041957 7 1 -0.000013344 -0.000005268 -0.000012666 8 1 0.000021420 0.000020966 -0.000019849 9 6 0.000005707 0.000008716 -0.000012921 10 1 0.000005442 -0.000018104 0.000003128 11 1 -0.000002454 -0.000005506 -0.000002471 12 6 -0.000051207 0.000029087 -0.000000546 13 1 0.000003091 -0.000001445 -0.000000061 14 6 0.000031174 -0.000017811 -0.000000129 15 1 0.000002100 -0.000003736 0.000002409 16 1 -0.000010118 0.000009463 -0.000006847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051207 RMS 0.000016521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037191 RMS 0.000009539 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.66D-06 DEPred=-1.59D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 2.9310D+00 6.9031D-02 Trust test= 1.04D+00 RLast= 2.30D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00208 0.00322 0.01473 0.02326 Eigenvalues --- 0.03054 0.03123 0.03204 0.04080 0.04276 Eigenvalues --- 0.05053 0.05327 0.05397 0.09007 0.09166 Eigenvalues --- 0.12819 0.13027 0.13984 0.15776 0.15994 Eigenvalues --- 0.16012 0.16091 0.16191 0.18620 0.21334 Eigenvalues --- 0.21989 0.22342 0.28283 0.28483 0.29688 Eigenvalues --- 0.32590 0.33888 0.33892 0.36068 0.36978 Eigenvalues --- 0.37177 0.37180 0.37229 0.37247 0.37438 Eigenvalues --- 0.59649 0.69246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.92977950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34208 -0.30490 -0.02238 -0.00340 -0.01141 Iteration 1 RMS(Cart)= 0.00212382 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48625 -0.00001 0.00001 -0.00004 -0.00003 2.48622 R2 2.02823 0.00000 0.00000 -0.00002 -0.00002 2.02821 R3 2.03070 -0.00001 -0.00002 -0.00001 -0.00002 2.03067 R4 2.03487 0.00001 0.00003 0.00001 0.00004 2.03491 R5 2.85043 -0.00004 -0.00024 0.00009 -0.00015 2.85027 R6 2.05025 0.00000 0.00001 -0.00001 0.00000 2.05025 R7 2.05404 0.00001 -0.00004 0.00004 0.00000 2.05404 R8 2.93066 -0.00002 0.00004 -0.00005 -0.00001 2.93066 R9 2.05399 0.00002 0.00001 0.00005 0.00006 2.05405 R10 2.05026 0.00000 0.00001 -0.00002 -0.00001 2.05025 R11 2.85027 0.00000 -0.00005 0.00007 0.00002 2.85029 R12 2.03492 0.00000 -0.00002 0.00002 0.00000 2.03491 R13 2.48622 0.00000 0.00008 -0.00007 0.00001 2.48623 R14 2.02821 0.00000 0.00001 0.00000 0.00001 2.02822 R15 2.03067 0.00000 -0.00003 0.00004 0.00001 2.03068 A1 2.12646 0.00000 0.00001 0.00001 0.00001 2.12648 A2 2.12693 0.00000 -0.00002 -0.00002 -0.00003 2.12690 A3 2.02979 0.00000 0.00001 0.00001 0.00002 2.02981 A4 2.08920 0.00001 0.00006 -0.00001 0.00005 2.08925 A5 2.18116 0.00001 0.00010 0.00000 0.00010 2.18127 A6 2.01282 -0.00002 -0.00016 0.00001 -0.00015 2.01267 A7 1.91945 -0.00001 -0.00002 0.00016 0.00014 1.91959 A8 1.90763 0.00000 0.00000 -0.00012 -0.00012 1.90751 A9 1.95554 0.00000 -0.00016 0.00010 -0.00006 1.95548 A10 1.87545 0.00001 0.00012 -0.00001 0.00011 1.87556 A11 1.91186 0.00001 0.00016 -0.00001 0.00015 1.91201 A12 1.89198 -0.00001 -0.00009 -0.00013 -0.00022 1.89175 A13 1.89182 0.00000 0.00010 -0.00014 -0.00004 1.89178 A14 1.91201 0.00000 0.00003 -0.00006 -0.00003 1.91199 A15 1.95537 -0.00001 -0.00007 0.00016 0.00010 1.95547 A16 1.87557 0.00000 0.00001 -0.00001 -0.00001 1.87556 A17 1.90758 0.00001 -0.00006 0.00000 -0.00006 1.90752 A18 1.91956 0.00000 0.00000 0.00003 0.00003 1.91959 A19 2.01262 0.00001 0.00001 0.00003 0.00004 2.01267 A20 2.18133 -0.00002 -0.00001 -0.00006 -0.00007 2.18125 A21 2.08924 0.00001 0.00000 0.00003 0.00003 2.08926 A22 2.12648 0.00000 0.00003 -0.00003 -0.00001 2.12648 A23 2.12692 0.00000 0.00000 0.00000 0.00000 2.12692 A24 2.02978 0.00000 -0.00003 0.00003 0.00000 2.02978 D1 0.00200 0.00000 -0.00005 -0.00002 -0.00007 0.00193 D2 -3.13870 0.00001 -0.00042 0.00048 0.00006 -3.13864 D3 -3.13636 -0.00001 0.00010 -0.00067 -0.00056 -3.13693 D4 0.00613 0.00000 -0.00027 -0.00017 -0.00043 0.00570 D5 -0.03594 0.00001 0.00424 -0.00008 0.00415 -0.03178 D6 2.01902 0.00001 0.00438 -0.00007 0.00430 2.02332 D7 -2.16670 0.00000 0.00416 -0.00026 0.00390 -2.16280 D8 3.10652 0.00001 0.00388 0.00040 0.00428 3.11080 D9 -1.12171 0.00002 0.00402 0.00041 0.00442 -1.11729 D10 0.97576 0.00000 0.00380 0.00022 0.00403 0.97978 D11 -3.05544 0.00000 -0.00069 -0.00068 -0.00137 -3.05681 D12 -1.01378 0.00000 -0.00061 -0.00080 -0.00141 -1.01519 D13 1.12145 0.00000 -0.00063 -0.00069 -0.00132 1.12013 D14 1.09265 0.00000 -0.00067 -0.00095 -0.00161 1.09104 D15 3.13431 0.00000 -0.00059 -0.00107 -0.00166 3.13266 D16 -1.01364 -0.00001 -0.00061 -0.00096 -0.00157 -1.01521 D17 -0.94888 -0.00001 -0.00085 -0.00085 -0.00170 -0.95058 D18 1.09278 -0.00001 -0.00077 -0.00097 -0.00174 1.09104 D19 -3.05517 -0.00001 -0.00079 -0.00086 -0.00166 -3.05683 D20 0.98114 0.00000 -0.00080 -0.00077 -0.00157 0.97956 D21 -2.16051 -0.00001 -0.00104 -0.00110 -0.00214 -2.16265 D22 -1.11599 0.00000 -0.00083 -0.00071 -0.00154 -1.11754 D23 2.02555 -0.00001 -0.00107 -0.00104 -0.00211 2.02343 D24 3.11206 0.00000 -0.00080 -0.00072 -0.00152 3.11055 D25 -0.02958 -0.00001 -0.00104 -0.00105 -0.00209 -0.03167 D26 -3.13946 0.00001 0.00019 0.00030 0.00049 -3.13897 D27 0.00488 0.00002 0.00035 0.00041 0.00075 0.00563 D28 0.00208 0.00000 -0.00006 -0.00004 -0.00010 0.00198 D29 -3.13677 0.00001 0.00010 0.00006 0.00016 -3.13661 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006138 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-1.982084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888708 1.612919 0.256308 2 6 0 -1.858458 1.164764 -0.428295 3 1 0 -3.251929 2.616263 0.140958 4 1 0 -3.411580 0.995656 0.963645 5 1 0 -1.357291 1.814942 -1.125188 6 6 0 -1.292254 -0.229421 -0.325194 7 1 0 -1.839417 -0.797701 0.419642 8 1 0 -1.414388 -0.737995 -1.278032 9 6 0 0.216282 -0.219787 0.034416 10 1 0 0.581596 -1.243180 0.008298 11 1 0 0.764636 0.340867 -0.715308 12 6 0 0.468446 0.364618 1.401853 13 1 0 -0.060639 -0.110590 2.210436 14 6 0 1.266261 1.380294 1.652547 15 1 0 1.410642 1.754576 2.648045 16 1 0 1.807297 1.882824 0.871850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315652 0.000000 3 H 1.073282 2.091091 0.000000 4 H 1.074586 2.092435 1.824464 0.000000 5 H 2.072338 1.076829 2.415553 3.042131 0.000000 6 C 2.506198 1.508300 3.486480 2.766490 2.196278 7 H 2.634157 2.137903 3.705133 2.446174 3.073247 8 H 3.170902 2.130667 4.079355 3.466907 2.558145 9 C 3.612342 2.536855 4.481409 3.937278 2.821513 10 H 4.501313 3.455817 5.441398 4.676594 3.794230 11 H 3.988618 2.764381 4.695042 4.548452 2.616003 12 C 3.760454 3.066620 4.527798 3.955356 3.438414 13 H 3.845397 3.438253 4.680043 3.742603 4.063910 14 C 4.389461 3.760349 4.922049 4.743915 3.845485 15 H 4.921878 4.527556 5.363540 5.164009 4.679998 16 H 4.743860 3.955218 5.164098 5.294542 3.742644 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086952 1.751089 0.000000 9 C 1.550837 2.169858 2.156420 0.000000 10 H 2.156441 2.495788 2.427717 1.086954 0.000000 11 H 2.169842 3.060317 2.495747 1.084947 1.751090 12 C 2.536856 2.764409 3.455807 1.508310 2.130684 13 H 2.821421 2.615935 3.794165 2.196286 2.558249 14 C 3.612290 3.988603 4.501258 2.506205 3.170952 15 H 4.481299 4.694974 5.441304 3.486497 4.079476 16 H 3.937222 4.548432 4.676532 2.766514 3.466983 11 12 13 14 15 11 H 0.000000 12 C 2.137910 0.000000 13 H 3.073250 1.076828 0.000000 14 C 2.634155 1.315657 2.072350 0.000000 15 H 3.705136 2.091103 2.415577 1.073288 0.000000 16 H 2.446190 2.092457 3.042153 1.074591 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186391 -0.986119 0.191390 2 6 0 1.459956 -0.109863 -0.468463 3 1 0 2.664892 -1.810725 -0.301556 4 1 0 2.331519 -0.917386 1.253910 5 1 0 1.334025 -0.214539 -1.532767 6 6 0 0.760676 1.074628 0.150372 7 1 0 0.918567 1.079218 1.223759 8 1 0 1.188620 1.991734 -0.246172 9 6 0 -0.760719 1.074646 -0.150382 10 1 0 -1.188661 1.991775 0.246114 11 1 0 -0.918586 1.079192 -1.223773 12 6 0 -1.460024 -0.109826 0.468486 13 1 0 -1.333916 -0.214598 1.532760 14 6 0 -2.186349 -0.986170 -0.191383 15 1 0 -2.664634 -1.810929 0.301530 16 1 0 -2.331416 -0.917517 -1.253922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7436868 2.1869029 1.7840287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7389055965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667015 A.U. after 9 cycles Convg = 0.2170D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013749 -0.000006503 -0.000010179 2 6 -0.000011002 -0.000005768 -0.000021836 3 1 0.000004148 0.000004537 0.000006171 4 1 0.000004095 0.000001481 0.000008785 5 1 0.000007986 0.000001989 0.000009297 6 6 0.000011253 0.000001182 0.000012284 7 1 0.000000572 0.000003844 -0.000001365 8 1 -0.000002358 -0.000000691 -0.000003527 9 6 -0.000002210 0.000002947 0.000001870 10 1 -0.000000056 -0.000002407 -0.000000416 11 1 0.000000931 0.000000003 0.000004615 12 6 -0.000003424 0.000004527 -0.000004799 13 1 0.000002246 -0.000000645 -0.000000957 14 6 0.000003898 0.000000072 0.000002913 15 1 -0.000000333 -0.000002372 -0.000001483 16 1 -0.000001997 -0.000002195 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021836 RMS 0.000006048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011817 RMS 0.000003636 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.87D-07 DEPred=-1.98D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.22D-02 DXMaxT set to 1.74D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 -1 -1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00201 0.00320 0.01528 0.02270 Eigenvalues --- 0.03054 0.03134 0.03248 0.04074 0.04284 Eigenvalues --- 0.05064 0.05327 0.05422 0.09014 0.09142 Eigenvalues --- 0.12825 0.13019 0.13978 0.15748 0.15991 Eigenvalues --- 0.16012 0.16087 0.16200 0.18639 0.21385 Eigenvalues --- 0.22044 0.22549 0.28292 0.28500 0.29705 Eigenvalues --- 0.32605 0.33887 0.33910 0.36081 0.36975 Eigenvalues --- 0.37170 0.37191 0.37230 0.37248 0.37413 Eigenvalues --- 0.59722 0.69125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.45590620D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82651 0.29470 -0.10893 -0.00411 -0.00816 Iteration 1 RMS(Cart)= 0.00026933 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48622 0.00001 0.00001 0.00000 0.00001 2.48623 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85027 0.00000 -0.00003 0.00003 0.00001 2.85028 R6 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05404 0.00000 -0.00001 0.00002 0.00001 2.05405 R8 2.93066 0.00000 0.00000 -0.00001 -0.00001 2.93064 R9 2.05405 0.00000 0.00000 0.00001 0.00001 2.05405 R10 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R11 2.85029 -0.00001 -0.00002 0.00001 -0.00001 2.85028 R12 2.03491 0.00000 0.00000 0.00000 -0.00001 2.03490 R13 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 A1 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A2 2.12690 0.00000 0.00001 0.00000 0.00000 2.12690 A3 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A4 2.08925 0.00000 0.00001 0.00001 0.00002 2.08926 A5 2.18127 0.00000 0.00001 -0.00002 -0.00001 2.18125 A6 2.01267 0.00000 -0.00002 0.00002 0.00000 2.01267 A7 1.91959 0.00000 -0.00004 0.00002 -0.00002 1.91957 A8 1.90751 0.00000 0.00004 -0.00006 -0.00002 1.90749 A9 1.95548 0.00001 -0.00006 0.00009 0.00003 1.95551 A10 1.87556 0.00000 0.00001 -0.00001 0.00000 1.87556 A11 1.91201 0.00000 0.00001 -0.00001 0.00001 1.91201 A12 1.89175 0.00000 0.00004 -0.00003 0.00000 1.89176 A13 1.89178 0.00000 0.00004 -0.00006 -0.00001 1.89177 A14 1.91199 0.00000 0.00001 0.00001 0.00002 1.91201 A15 1.95547 0.00001 -0.00004 0.00008 0.00004 1.95551 A16 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A17 1.90752 0.00000 0.00000 -0.00002 -0.00002 1.90750 A18 1.91959 -0.00001 -0.00002 -0.00001 -0.00003 1.91956 A19 2.01267 0.00000 -0.00001 0.00002 0.00000 2.01267 A20 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A21 2.08926 0.00000 0.00000 0.00001 0.00001 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12692 0.00000 0.00001 -0.00003 -0.00002 2.12690 A24 2.02978 0.00000 -0.00001 0.00002 0.00001 2.02980 D1 0.00193 0.00000 0.00002 0.00000 0.00003 0.00195 D2 -3.13864 -0.00001 -0.00011 -0.00024 -0.00035 -3.13899 D3 -3.13693 0.00001 0.00017 0.00023 0.00040 -3.13653 D4 0.00570 0.00000 0.00003 -0.00001 0.00002 0.00572 D5 -0.03178 0.00000 -0.00032 0.00020 -0.00012 -0.03190 D6 2.02332 0.00000 -0.00030 0.00016 -0.00015 2.02317 D7 -2.16280 0.00000 -0.00027 0.00013 -0.00013 -2.16293 D8 3.11080 0.00000 -0.00044 -0.00004 -0.00048 3.11032 D9 -1.11729 -0.00001 -0.00043 -0.00008 -0.00051 -1.11779 D10 0.97978 0.00000 -0.00039 -0.00010 -0.00050 0.97929 D11 -3.05681 0.00000 -0.00005 -0.00009 -0.00014 -3.05695 D12 -1.01519 0.00000 -0.00002 -0.00012 -0.00014 -1.01533 D13 1.12013 0.00000 -0.00006 -0.00008 -0.00014 1.11999 D14 1.09104 0.00000 0.00003 -0.00018 -0.00015 1.09089 D15 3.13266 0.00000 0.00006 -0.00020 -0.00015 3.13251 D16 -1.01521 0.00000 0.00002 -0.00016 -0.00014 -1.01535 D17 -0.95058 0.00000 -0.00001 -0.00014 -0.00015 -0.95073 D18 1.09104 0.00000 0.00002 -0.00017 -0.00015 1.09089 D19 -3.05683 0.00000 -0.00002 -0.00012 -0.00014 -3.05697 D20 0.97956 0.00000 -0.00019 -0.00003 -0.00022 0.97934 D21 -2.16265 0.00000 -0.00019 -0.00015 -0.00035 -2.16300 D22 -1.11754 0.00000 -0.00023 0.00001 -0.00022 -1.11775 D23 2.02343 0.00000 -0.00022 -0.00012 -0.00034 2.02309 D24 3.11055 0.00000 -0.00021 0.00003 -0.00019 3.11036 D25 -0.03167 0.00000 -0.00021 -0.00010 -0.00031 -0.03198 D26 -3.13897 0.00000 0.00006 0.00002 0.00009 -3.13888 D27 0.00563 0.00000 -0.00001 0.00011 0.00010 0.00574 D28 0.00198 0.00000 0.00007 -0.00011 -0.00004 0.00194 D29 -3.13661 0.00000 -0.00001 -0.00002 -0.00003 -3.13663 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.011235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8381 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8622 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2995 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7051 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.9773 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3175 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.9845 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.2924 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4618 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.55 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3896 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3911 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5487 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.04 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4618 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2928 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9844 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3174 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9767 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7059 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8635 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.298 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1104 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.8307 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.7326 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.3263 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -1.821 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 115.9276 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -123.9192 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 178.2357 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -64.0158 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 56.1374 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -175.1421 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -58.166 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 64.1787 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5119 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.488 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1673 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.4641 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.512 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1433 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.1249 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9107 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.0301 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 115.9342 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.2212 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -1.8145 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.8496 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.3226 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1133 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888708 1.612919 0.256308 2 6 0 -1.858458 1.164764 -0.428295 3 1 0 -3.251929 2.616263 0.140958 4 1 0 -3.411580 0.995656 0.963645 5 1 0 -1.357291 1.814942 -1.125188 6 6 0 -1.292254 -0.229421 -0.325194 7 1 0 -1.839417 -0.797701 0.419642 8 1 0 -1.414388 -0.737995 -1.278032 9 6 0 0.216282 -0.219787 0.034416 10 1 0 0.581596 -1.243180 0.008298 11 1 0 0.764636 0.340867 -0.715308 12 6 0 0.468446 0.364618 1.401853 13 1 0 -0.060639 -0.110590 2.210436 14 6 0 1.266261 1.380294 1.652547 15 1 0 1.410642 1.754576 2.648045 16 1 0 1.807297 1.882824 0.871850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315652 0.000000 3 H 1.073282 2.091091 0.000000 4 H 1.074586 2.092435 1.824464 0.000000 5 H 2.072338 1.076829 2.415553 3.042131 0.000000 6 C 2.506198 1.508300 3.486480 2.766490 2.196278 7 H 2.634157 2.137903 3.705133 2.446174 3.073247 8 H 3.170902 2.130667 4.079355 3.466907 2.558145 9 C 3.612342 2.536855 4.481409 3.937278 2.821513 10 H 4.501313 3.455817 5.441398 4.676594 3.794230 11 H 3.988618 2.764381 4.695042 4.548452 2.616003 12 C 3.760454 3.066620 4.527798 3.955356 3.438414 13 H 3.845397 3.438253 4.680043 3.742603 4.063910 14 C 4.389461 3.760349 4.922049 4.743915 3.845485 15 H 4.921878 4.527556 5.363540 5.164009 4.679998 16 H 4.743860 3.955218 5.164098 5.294542 3.742644 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086952 1.751089 0.000000 9 C 1.550837 2.169858 2.156420 0.000000 10 H 2.156441 2.495788 2.427717 1.086954 0.000000 11 H 2.169842 3.060317 2.495747 1.084947 1.751090 12 C 2.536856 2.764409 3.455807 1.508310 2.130684 13 H 2.821421 2.615935 3.794165 2.196286 2.558249 14 C 3.612290 3.988603 4.501258 2.506205 3.170952 15 H 4.481299 4.694974 5.441304 3.486497 4.079476 16 H 3.937222 4.548432 4.676532 2.766514 3.466983 11 12 13 14 15 11 H 0.000000 12 C 2.137910 0.000000 13 H 3.073250 1.076828 0.000000 14 C 2.634155 1.315657 2.072350 0.000000 15 H 3.705136 2.091103 2.415577 1.073288 0.000000 16 H 2.446190 2.092457 3.042153 1.074591 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186391 -0.986119 0.191390 2 6 0 1.459956 -0.109863 -0.468463 3 1 0 2.664892 -1.810725 -0.301556 4 1 0 2.331519 -0.917386 1.253910 5 1 0 1.334025 -0.214539 -1.532767 6 6 0 0.760676 1.074628 0.150372 7 1 0 0.918567 1.079218 1.223759 8 1 0 1.188620 1.991734 -0.246172 9 6 0 -0.760719 1.074646 -0.150382 10 1 0 -1.188661 1.991775 0.246114 11 1 0 -0.918586 1.079192 -1.223773 12 6 0 -1.460024 -0.109826 0.468486 13 1 0 -1.333916 -0.214598 1.532760 14 6 0 -2.186349 -0.986170 -0.191383 15 1 0 -2.664634 -1.810929 0.301530 16 1 0 -2.331416 -0.917517 -1.253922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7436868 2.1869029 1.7840287 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75497 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19006 0.19674 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35712 0.36481 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44017 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59282 0.61877 0.84679 0.90491 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94781 1.01702 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08799 1.09196 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23005 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40328 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48703 1.62138 1.62822 1.65844 Alpha virt. eigenvalues -- 1.72962 1.76964 1.97844 2.18688 2.25566 Alpha virt. eigenvalues -- 2.49052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187645 0.549010 0.396375 0.399978 -0.040207 -0.078342 2 C 0.549010 5.266734 -0.051147 -0.055068 0.398152 0.267084 3 H 0.396375 -0.051147 0.467188 -0.021818 -0.002165 0.002630 4 H 0.399978 -0.055068 -0.021818 0.472001 0.002328 -0.001964 5 H -0.040207 0.398152 -0.002165 0.002328 0.461033 -0.041264 6 C -0.078342 0.267084 0.002630 -0.001964 -0.041264 5.458644 7 H 0.001955 -0.050525 0.000056 0.002358 0.002267 0.391220 8 H 0.000534 -0.048814 -0.000064 0.000080 -0.000155 0.387702 9 C 0.000848 -0.090307 -0.000071 0.000001 -0.000403 0.248415 10 H -0.000049 0.003922 0.000001 0.000000 -0.000024 -0.045021 11 H 0.000081 -0.001258 0.000001 0.000004 0.001945 -0.041201 12 C 0.000696 0.001759 0.000006 0.000027 0.000186 -0.090304 13 H 0.000060 0.000186 0.000001 0.000028 0.000019 -0.000403 14 C -0.000064 0.000696 0.000004 0.000000 0.000059 0.000847 15 H 0.000004 0.000006 0.000000 0.000000 0.000001 -0.000071 16 H 0.000000 0.000027 0.000000 0.000000 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001955 0.000534 0.000848 -0.000049 0.000081 0.000696 2 C -0.050525 -0.048814 -0.090307 0.003922 -0.001258 0.001759 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 5 H 0.002267 -0.000155 -0.000403 -0.000024 0.001945 0.000186 6 C 0.391220 0.387702 0.248415 -0.045021 -0.041201 -0.090304 7 H 0.501005 -0.023223 -0.041199 -0.001293 0.002908 -0.001258 8 H -0.023223 0.503810 -0.045024 -0.001409 -0.001293 0.003922 9 C -0.041199 -0.045024 5.458634 0.387699 0.391219 0.267091 10 H -0.001293 -0.001409 0.387699 0.503815 -0.023224 -0.048813 11 H 0.002908 -0.001293 0.391219 -0.023224 0.501008 -0.050523 12 C -0.001258 0.003922 0.267091 -0.048813 -0.050523 5.266727 13 H 0.001946 -0.000024 -0.041264 -0.000155 0.002267 0.398152 14 C 0.000081 -0.000049 -0.078343 0.000535 0.001954 0.549012 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055064 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 C 0.000186 0.000696 0.000006 0.000027 3 H 0.000001 0.000004 0.000000 0.000000 4 H 0.000028 0.000000 0.000000 0.000000 5 H 0.000019 0.000059 0.000001 0.000028 6 C -0.000403 0.000847 -0.000071 0.000001 7 H 0.001946 0.000081 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041264 -0.078343 0.002631 -0.001964 10 H -0.000155 0.000535 -0.000064 0.000080 11 H 0.002267 0.001954 0.000056 0.002358 12 C 0.398152 0.549012 -0.051146 -0.055064 13 H 0.461030 -0.040206 -0.002165 0.002328 14 C -0.040206 5.187641 0.396372 0.399976 15 H -0.002165 0.396372 0.467193 -0.021819 16 H 0.002328 0.399976 -0.021819 0.472001 Mulliken atomic charges: 1 1 C -0.418522 2 C -0.190459 3 H 0.209003 4 H 0.202045 5 H 0.218201 6 C -0.457972 7 H 0.213697 8 H 0.224006 9 C -0.457962 10 H 0.224001 11 H 0.213697 12 C -0.190468 13 H 0.218202 14 C -0.418516 15 H 0.209001 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007474 2 C 0.027742 6 C -0.020269 9 C -0.020264 12 C 0.027734 14 C -0.007470 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.7823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3806 Z= -0.0001 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7346 YY= -38.3904 ZZ= -36.3672 XY= 0.0001 XZ= 0.6172 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9039 YY= 0.4403 ZZ= 2.4635 XY= 0.0001 XZ= 0.6172 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0068 YYY= 1.2389 ZZZ= -0.0003 XYY= -0.0008 XXY= -8.2164 XXZ= -0.0010 XZZ= 0.0008 YZZ= -0.8674 YYZ= -0.0002 XYZ= 0.3077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0758 YYYY= -250.3362 ZZZZ= -92.9488 XXXY= -0.0064 XXXZ= 8.4255 YYYX= 0.0034 YYYZ= -0.0001 ZZZX= 3.2438 ZZZY= 0.0001 XXYY= -136.6539 XXZZ= -121.0062 YYZZ= -59.6775 XXYZ= 0.0011 YYXZ= -3.8688 ZZXY= 0.0006 N-N= 2.187389055965D+02 E-N=-9.757289029468D+02 KE= 2.312792700930D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|MF2310|04-Mar-2013|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-2.8887081595,1. 6129193878,0.2563079227|C,-1.8584581558,1.1647639872,-0.4282949591|H,- 3.2519294542,2.6162631823,0.1409582558|H,-3.4115802939,0.99565644,0.96 36453549|H,-1.3572907116,1.8149416124,-1.1251880203|C,-1.292254131,-0. 229420646,-0.3251940642|H,-1.8394172173,-0.7977012827,0.4196424195|H,- 1.4143884638,-0.7379952854,-1.2780319768|C,0.2162824646,-0.2197869008, 0.0344158817|H,0.5815957037,-1.2431800591,0.0082982103|H,0.764635943,0 .3408673452,-0.7153075626|C,0.4684459986,0.3646180584,1.401852928|H,-0 .0606385516,-0.1105896484,2.2104359835|C,1.2662607957,1.3802940275,1.6 525472268|H,1.4106419309,1.7545763107,2.6480446008|H,1.8072974621,1.88 28244107,0.8718500091||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6916 67|RMSD=2.170e-009|RMSF=6.048e-006|Dipole=0.0197282,-0.1250247,-0.0799 948|Quadrupole=-1.2369696,0.6920413,0.5449284,0.7449178,-1.5541637,-0. 3856569|PG=C01 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:02:23 2013.