Entering Link 1 = C:\G09W\l1.exe PID= 2072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 11-Feb-2011 ****************************************** %mem=250MB %chk=Z:\Module 3\Gauch_Opt_1_mr308.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; ----------------- Gauch_Opt_1_mr308 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.74709 0.7092 -0.04621 H -5.38651 1.58761 -0.53944 H -6.79568 0.58517 0.12694 C -4.8757 -0.24626 0.35919 H -5.23628 -1.12467 0.85242 C -3.36652 -0.06775 0.10998 H -3.1095 -0.48911 -0.83939 H -3.12508 0.97464 0.11469 C -2.57473 -0.78309 1.22037 H -1.52615 -0.65906 1.04722 H -2.83175 -0.36173 2.16974 C -2.92222 -2.28335 1.21359 H -3.89079 -2.60674 0.89391 C -2.00127 -3.19401 1.61252 H -1.03271 -2.87062 1.9322 H -2.24271 -4.2364 1.60781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 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) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 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) 109.4712 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) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.747090 0.709201 -0.046210 2 1 0 -5.386510 1.587610 -0.539443 3 1 0 -6.795678 0.585175 0.126942 4 6 0 -4.875700 -0.246257 0.359186 5 1 0 -5.236280 -1.124667 0.852419 6 6 0 -3.366518 -0.067753 0.109976 7 1 0 -3.109500 -0.489105 -0.839394 8 1 0 -3.125084 0.974642 0.114685 9 6 0 -2.574735 -0.783085 1.220372 10 1 0 -1.526147 -0.659059 1.047219 11 1 0 -2.831753 -0.361733 2.169742 12 6 0 -2.922219 -2.283355 1.213594 13 1 0 -3.890787 -2.606744 0.893913 14 6 0 -2.001274 -3.194006 1.612519 15 1 0 -1.032706 -2.870617 1.932200 16 1 0 -2.242708 -4.236401 1.607810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.569911 4.739981 5.492084 3.444314 3.744306 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 3.914739 4.678066 4.383490 2.613022 2.002156 14 C 5.658405 6.241363 6.282950 4.303765 3.914739 15 H 6.241363 6.703761 6.957966 4.912254 4.678066 16 H 6.282950 6.957966 6.794858 4.940947 4.383490 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 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 3.067328 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.077159 4.203142 4.739981 2.691159 2.432624 16 H 4.569911 4.558768 5.492083 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302708 2.812962 -0.415471 2 1 0 -0.089440 3.350687 0.484678 3 1 0 -0.626282 3.339206 -1.289122 4 6 0 -0.162998 1.465400 -0.449031 5 1 0 -0.376266 0.927675 -1.349181 6 6 0 0.302708 0.708003 0.808373 7 1 0 1.370504 0.639363 0.808373 8 1 0 -0.020867 1.234247 1.682025 9 6 0 -0.302708 -0.708003 0.808373 10 1 0 0.020867 -1.234247 1.682025 11 1 0 -1.370504 -0.639363 0.808373 12 6 0 0.162998 -1.465400 -0.449031 13 1 0 0.376266 -0.927675 -1.349181 14 6 0 0.302708 -2.812962 -0.415471 15 1 0 0.089440 -3.350687 0.484678 16 1 0 0.626282 -3.339206 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514173 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012862483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.677645828 A.U. after 11 cycles Convg = 0.5514D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.400285 0.394706 0.541371 -0.038142 -0.082277 2 H 0.400285 0.462818 -0.018839 -0.054292 0.001924 -0.001381 3 H 0.394706 -0.018839 0.464413 -0.051928 -0.001078 0.002596 4 C 0.541371 -0.054292 -0.051928 5.310822 0.397435 0.271423 5 H -0.038142 0.001924 -0.001078 0.397435 0.441025 -0.031168 6 C -0.082277 -0.001381 0.002596 0.271423 -0.031168 5.447862 7 H -0.001212 0.000271 -0.000061 -0.047962 0.001158 0.382174 8 H -0.000418 0.001521 0.000067 -0.045519 0.001492 0.394714 9 C 0.002651 0.000017 -0.000076 -0.089054 -0.003955 0.246963 10 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 11 H 0.000196 0.000008 -0.000003 -0.000425 0.000596 -0.046047 12 C 0.000171 -0.000003 0.000002 -0.005609 0.000052 -0.089054 13 H 0.000108 0.000000 -0.000003 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 16 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 7 8 9 10 11 12 1 C -0.001212 -0.000418 0.002651 -0.000049 0.000196 0.000171 2 H 0.000271 0.001521 0.000017 0.000000 0.000008 -0.000003 3 H -0.000061 0.000067 -0.000076 0.000000 -0.000003 0.000002 4 C -0.047962 -0.045519 -0.089054 0.003850 -0.000425 -0.005609 5 H 0.001158 0.001492 -0.003955 0.000028 0.000596 0.000052 6 C 0.382174 0.394714 0.246963 -0.039094 -0.046047 -0.089054 7 H 0.494434 -0.021360 -0.046047 -0.001184 0.003395 -0.000425 8 H -0.021360 0.480653 -0.039094 -0.001680 -0.001184 0.003850 9 C -0.046047 -0.039094 5.447862 0.394714 0.382174 0.271423 10 H -0.001184 -0.001680 0.394714 0.480653 -0.021360 -0.045519 11 H 0.003395 -0.001184 0.382174 -0.021360 0.494434 -0.047962 12 C -0.000425 0.003850 0.271423 -0.045519 -0.047962 5.310822 13 H 0.000596 0.000028 -0.031168 0.001492 0.001158 0.397435 14 C 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 0.541371 15 H 0.000008 0.000000 -0.001381 0.001521 0.000271 -0.054292 16 H -0.000003 0.000000 0.002596 0.000067 -0.000061 -0.051928 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000003 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 -0.000003 0.000002 5 H 0.002286 0.000108 0.000000 -0.000003 6 C -0.003955 0.002651 0.000017 -0.000076 7 H 0.000596 0.000196 0.000008 -0.000003 8 H 0.000028 -0.000049 0.000000 0.000000 9 C -0.031168 -0.082277 -0.001381 0.002596 10 H 0.001492 -0.000418 0.001521 0.000067 11 H 0.001158 -0.001212 0.000271 -0.000061 12 C 0.397435 0.541371 -0.054292 -0.051928 13 H 0.441025 -0.038142 0.001924 -0.001078 14 C -0.038142 5.206050 0.400285 0.394706 15 H 0.001924 0.400285 0.462818 -0.018839 16 H -0.001078 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.423438 2 H 0.207670 3 H 0.210204 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.236024 8 H 0.226979 9 C -0.455347 10 H 0.226979 11 H 0.236024 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 4 C -0.002091 6 C 0.007656 9 C 0.007656 12 C -0.002091 14 C -0.005565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0034 YY= -38.6079 ZZ= -36.5016 XY= -0.3871 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9658 YY= 0.4297 ZZ= 2.5360 XY= -0.3871 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1856 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0510 XYZ= 3.8673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.7860 YYYY= -883.2304 ZZZZ= -156.0354 XXXY= 43.2047 XXXZ= 0.0000 YYYX= 23.8582 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.4891 XXZZ= -40.7182 YYZZ= -167.2553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.5270 N-N= 2.151012862483D+02 E-N=-9.682573677671D+02 KE= 2.311354237662D+02 Symmetry A KE= 1.165648367665D+02 Symmetry B KE= 1.145705869997D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028676143 -0.042065294 0.019545519 2 1 -0.003819320 0.003564124 -0.001028147 3 1 -0.003067329 0.004313740 -0.002219180 4 6 -0.019580381 0.053041021 -0.025832823 5 1 0.000674792 0.000068863 -0.000044089 6 6 -0.017946050 -0.012935884 0.019732129 7 1 0.003843676 -0.003911447 -0.009475610 8 1 0.000488423 0.009430184 -0.003182857 9 6 -0.017177617 -0.018822487 -0.015145896 10 1 0.009792458 -0.000134343 0.001840443 11 1 -0.002160192 0.005433631 0.009255791 12 6 0.054194632 -0.021743256 0.021313106 13 1 0.000134989 0.000663331 -0.000061647 14 6 -0.041660844 0.030324694 -0.017850057 15 1 0.003315194 -0.004019948 0.001093973 16 1 0.004291426 -0.003206927 0.002059345 ------------------------------------------------------------------- Cartesian Forces: Max 0.054194632 RMS 0.018254653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989251 RMS 0.009867330 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546420D-02 EMin= 2.36824226D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251298 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R2 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R3 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R4 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R5 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R8 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R9 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R10 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R11 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R12 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R13 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A2 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A3 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A4 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A5 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A6 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A7 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A8 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A12 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A13 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A14 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A15 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A16 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A17 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A18 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A19 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A20 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D2 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D3 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D4 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D5 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D6 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D7 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D8 1.57080 0.00289 0.00000 0.02422 0.02478 1.59558 D9 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D10 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D11 -3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D12 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D13 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D14 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D15 -3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D16 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D17 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D18 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D19 -3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D20 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D21 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D22 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D23 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D24 1.57080 0.00289 0.00000 0.02422 0.02478 1.59558 D25 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D26 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D27 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.426913 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.756130 0.845663 -0.080780 2 1 0 -5.347745 1.714883 -0.558973 3 1 0 -6.818119 0.807757 0.066976 4 6 0 -4.977785 -0.138173 0.312189 5 1 0 -5.423069 -0.982981 0.793901 6 6 0 -3.461000 -0.129894 0.122299 7 1 0 -3.203611 -0.562147 -0.838595 8 1 0 -3.169350 0.912515 0.112115 9 6 0 -2.646260 -0.871045 1.229725 10 1 0 -1.591011 -0.695606 1.064039 11 1 0 -2.912349 -0.446659 2.191755 12 6 0 -2.818194 -2.389685 1.260338 13 1 0 -3.759637 -2.798737 0.959696 14 6 0 -1.862657 -3.213306 1.630170 15 1 0 -0.900978 -2.843732 1.929468 16 1 0 -2.016795 -4.275007 1.641208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072842 0.000000 3 H 1.072888 1.837577 0.000000 4 C 1.314602 2.080772 2.083685 0.000000 5 H 2.054248 3.019009 2.383553 1.069591 0.000000 6 C 2.502115 2.725279 3.486044 1.528648 2.242436 7 H 3.011905 3.140122 3.970059 2.156792 2.787138 8 H 2.594824 2.416518 3.650552 2.101051 3.022745 9 C 3.786265 4.145417 4.644865 2.610552 2.813030 10 H 4.586321 4.749492 5.529638 3.513723 3.852302 11 H 3.862849 4.262619 4.619879 2.809619 2.923243 12 C 4.571383 5.153251 5.258055 3.260694 2.996957 13 H 4.283717 5.020081 4.812282 2.996957 2.468089 14 C 5.878921 6.420688 6.570322 4.571383 4.283717 15 H 6.420688 6.837182 7.198250 5.153251 5.020081 16 H 6.570322 7.198250 7.166966 5.258055 4.812282 6 7 8 9 10 6 C 0.000000 7 H 1.084624 0.000000 8 H 1.082488 1.754894 0.000000 9 C 1.561889 2.164256 2.168816 0.000000 10 H 2.168816 2.497661 2.446092 1.082488 0.000000 11 H 2.164256 3.046506 2.497661 1.084624 1.754894 12 C 2.610552 2.809619 3.513723 1.528648 2.101051 13 H 2.813030 2.923243 3.852302 2.242436 3.022745 14 C 3.786265 3.862849 4.586321 2.502115 2.594824 15 H 4.145417 4.262619 4.749492 2.725279 2.416518 16 H 4.644865 4.619879 5.529638 3.486044 3.650552 11 12 13 14 15 11 H 0.000000 12 C 2.156792 0.000000 13 H 2.787138 1.069591 0.000000 14 C 3.011905 1.314602 2.054248 0.000000 15 H 3.140122 2.080772 3.019009 1.072842 0.000000 16 H 3.970059 2.083685 2.383553 1.072888 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000275 2.939461 -0.322639 2 1 0 0.265383 3.408274 0.605220 3 1 0 -0.265380 3.573643 -1.146246 4 6 0 -0.000275 1.630347 -0.442640 5 1 0 -0.280245 1.201802 -1.381783 6 6 0 0.371799 0.686760 0.701025 7 1 0 1.439751 0.497408 0.695133 8 1 0 0.128262 1.216302 1.613196 9 6 0 -0.371799 -0.686760 0.701025 10 1 0 -0.128262 -1.216302 1.613196 11 1 0 -1.439751 -0.497408 0.695133 12 6 0 0.000275 -1.630347 -0.442640 13 1 0 0.280245 -1.201802 -1.381783 14 6 0 -0.000275 -2.939461 -0.322639 15 1 0 -0.265383 -3.408274 0.605220 16 1 0 0.265380 -3.573643 -1.146246 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528773 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302411118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.685714801 A.U. after 12 cycles Convg = 0.2339D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459943 -0.000865858 0.001138703 2 1 -0.002352395 0.002534924 -0.000694637 3 1 -0.000266390 0.001907196 -0.001399818 4 6 0.008107761 -0.001339361 0.001120377 5 1 0.000744566 -0.005774103 0.001343476 6 6 -0.003340887 -0.004421577 0.004543795 7 1 -0.000896559 -0.000491647 -0.000973799 8 1 0.005817260 -0.000210313 -0.001690224 9 6 -0.005306343 -0.003397137 -0.003414693 10 1 0.000557736 0.005974503 0.000857816 11 1 -0.000426830 -0.000704944 0.001146599 12 6 -0.000748750 0.007993284 -0.002081271 13 1 -0.005815662 0.001188882 -0.000681323 14 6 -0.000974103 0.000400961 -0.001071567 15 1 0.002385484 -0.002505006 0.000690317 16 1 0.002055171 -0.000289804 0.001166250 ------------------------------------------------------------------- Cartesian Forces: Max 0.008107761 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010827478 RMS 0.003501912 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= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057890D-03 EMin= 2.35590962D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146980 RMS(Int)= 0.00244912 Iteration 2 RMS(Cart)= 0.00336229 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 ClnCor: largest displacement from symmetrization is 2.82D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R2 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R3 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R4 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R5 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R8 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R9 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R10 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R11 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R12 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R13 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A2 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A3 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A4 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A5 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A6 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A7 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A8 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A12 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A13 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A14 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A15 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A16 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A17 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A18 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A19 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A20 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D2 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D3 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D4 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D5 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D6 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D7 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D8 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D9 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D10 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D11 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D12 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D13 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D14 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D15 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D16 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D17 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D18 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D19 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D20 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D21 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D22 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D23 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D24 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D25 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.198300 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.742964 0.798656 -0.046228 2 1 0 -5.380668 1.724126 -0.455794 3 1 0 -6.805765 0.713903 0.077027 4 6 0 -4.930678 -0.178185 0.283756 5 1 0 -5.340521 -1.083037 0.695319 6 6 0 -3.424544 -0.128598 0.106570 7 1 0 -3.152251 -0.587517 -0.841078 8 1 0 -3.116718 0.911962 0.069565 9 6 0 -2.639456 -0.833227 1.239805 10 1 0 -1.580755 -0.638190 1.098378 11 1 0 -2.932373 -0.392956 2.190146 12 6 0 -2.849339 -2.335241 1.286687 13 1 0 -3.836787 -2.693801 1.057573 14 6 0 -1.912723 -3.199664 1.600436 15 1 0 -0.909522 -2.890469 1.831704 16 1 0 -2.109624 -4.253918 1.641666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074940 0.000000 3 H 1.073276 1.826294 0.000000 4 C 1.312599 2.090027 2.086746 0.000000 5 H 2.062188 3.034277 2.399629 1.075226 0.000000 6 C 2.501643 2.752319 3.484729 1.517331 2.220033 7 H 3.043855 3.233880 3.985571 2.143736 2.719297 8 H 2.631238 2.461927 3.694368 2.127146 3.052357 9 C 3.734794 4.114530 4.593887 2.567647 2.766698 10 H 4.549575 4.736595 5.492909 3.478103 3.807386 11 H 3.784274 4.180572 4.549020 2.770140 2.917173 12 C 4.468896 5.091397 5.139442 3.160812 2.850213 13 H 4.129061 4.918529 4.624797 2.850213 2.233161 14 C 5.776574 6.363838 6.448150 4.468896 4.129061 15 H 6.363838 6.820431 7.129942 5.091397 4.918529 16 H 6.448150 7.129942 7.012922 5.139442 4.624797 6 7 8 9 10 6 C 0.000000 7 H 1.087560 0.000000 8 H 1.085767 1.754699 0.000000 9 C 1.548253 2.157175 2.154745 0.000000 10 H 2.154745 2.496729 2.412594 1.085767 0.000000 11 H 2.157175 3.045410 2.496729 1.087560 1.754699 12 C 2.567647 2.770140 3.478103 1.517331 2.127146 13 H 2.766698 2.917173 3.807386 2.220033 3.052357 14 C 3.734794 3.784274 4.549575 2.501643 2.631238 15 H 4.114530 4.180572 4.736595 2.752319 2.461927 16 H 4.593887 4.549020 5.492909 3.484729 3.694368 11 12 13 14 15 11 H 0.000000 12 C 2.143736 0.000000 13 H 2.719297 1.075226 0.000000 14 C 3.043855 1.312599 2.062188 0.000000 15 H 3.233880 2.090027 3.034277 1.074940 0.000000 16 H 3.985571 2.086746 2.399629 1.073276 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034717 2.888078 -0.350915 2 1 0 0.140476 3.407321 0.573851 3 1 0 -0.267658 3.496231 -1.204033 4 6 0 0.034717 1.580025 -0.435116 5 1 0 -0.154456 1.105846 -1.381414 6 6 0 0.387152 0.670362 0.727036 7 1 0 1.453105 0.455101 0.713068 8 1 0 0.168658 1.194448 1.652499 9 6 0 -0.387152 -0.670362 0.727036 10 1 0 -0.168658 -1.194448 1.652499 11 1 0 -1.453105 -0.455101 0.713068 12 6 0 -0.034717 -1.580025 -0.435116 13 1 0 0.154456 -1.105846 -1.381414 14 6 0 0.034717 -2.888078 -0.350915 15 1 0 -0.140476 -3.407321 0.573851 16 1 0 0.267658 -3.496231 -1.204033 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639229 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725148565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688160915 A.U. after 11 cycles Convg = 0.4621D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002969147 0.003654234 -0.000356253 2 1 -0.000448025 0.000072508 0.000021430 3 1 -0.000121820 0.000524190 0.000064666 4 6 0.004825315 -0.003432813 0.001180705 5 1 0.000225986 -0.000538274 -0.000838624 6 6 -0.000650452 -0.000081353 -0.000330904 7 1 -0.000562205 -0.000178904 0.000711441 8 1 0.000475918 -0.001052992 -0.001668784 9 6 -0.000091727 -0.000589717 0.000427814 10 1 -0.000757487 0.000798401 0.001705549 11 1 -0.000328301 -0.000626280 -0.000595164 12 6 -0.003116783 0.004977646 -0.001403795 13 1 -0.000390831 0.000389223 0.000860148 14 6 0.003385021 -0.003278206 0.000301951 15 1 0.000028030 -0.000452262 0.000033411 16 1 0.000496508 -0.000185401 -0.000113590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004977646 RMS 0.001655999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005421537 RMS 0.001123012 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 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80249370D-03 EMin= 1.83996905D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146358 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618757 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 ClnCor: largest displacement from symmetrization is 7.05D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R2 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R3 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R4 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R5 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R8 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R9 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R10 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R11 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R12 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R13 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A2 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A3 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A4 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A5 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A6 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A7 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A8 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A12 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A13 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A14 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A15 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A16 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A17 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A18 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A19 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A20 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D2 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D3 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D4 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D5 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D6 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D7 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D8 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D9 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D10 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D11 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D12 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D13 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D14 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D15 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D16 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D17 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D18 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D19 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D20 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D21 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D22 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D23 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D24 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D25 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D26 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.294974 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.707116 0.844205 -0.015804 2 1 0 -5.311606 1.792995 -0.331310 3 1 0 -6.773475 0.795453 0.097803 4 6 0 -4.931994 -0.195399 0.224232 5 1 0 -5.377178 -1.119799 0.550504 6 6 0 -3.428300 -0.197123 0.072195 7 1 0 -3.152912 -0.743611 -0.826179 8 1 0 -3.077868 0.822290 -0.051773 9 6 0 -2.702448 -0.825053 1.282896 10 1 0 -1.648370 -0.574527 1.223471 11 1 0 -3.088415 -0.378551 2.195708 12 6 0 -2.857952 -2.327005 1.347507 13 1 0 -3.855715 -2.707298 1.209646 14 6 0 -1.868924 -3.173197 1.559613 15 1 0 -0.853132 -2.845906 1.690839 16 1 0 -2.029286 -4.233631 1.606183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075255 0.000000 3 H 1.073501 1.821067 0.000000 4 C 1.318790 2.099152 2.094952 0.000000 5 H 2.070477 3.044054 2.413043 1.076642 0.000000 6 C 2.507012 2.769518 3.489421 1.511362 2.208672 7 H 3.114775 3.367376 4.041155 2.137529 2.642750 8 H 2.629585 2.451529 3.698730 2.132991 3.069409 9 C 3.674381 4.033304 4.539135 2.547177 2.788809 10 H 4.474597 4.630530 5.423161 3.453173 3.828082 11 H 3.639164 4.005497 4.399904 2.705374 2.914546 12 C 4.475815 5.080673 5.161668 3.179173 2.905005 13 H 4.188387 4.974615 4.692418 2.905005 2.295533 14 C 5.775220 6.331722 6.476240 4.475815 4.188387 15 H 6.331722 6.744366 7.130758 5.080673 4.974615 16 H 6.476240 7.130758 7.076314 5.161668 4.692418 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.085069 1.748537 0.000000 9 C 1.544977 2.158181 2.153142 0.000000 10 H 2.153142 2.548196 2.370825 1.085069 0.000000 11 H 2.158181 3.044541 2.548196 1.086997 1.748537 12 C 2.547177 2.705374 3.453173 1.511362 2.132991 13 H 2.788809 2.914546 3.828082 2.208672 3.069409 14 C 3.674381 3.639164 4.474597 2.507012 2.629585 15 H 4.033304 4.005497 4.630530 2.769518 2.451529 16 H 4.539135 4.399904 5.423161 3.489421 3.698730 11 12 13 14 15 11 H 0.000000 12 C 2.137529 0.000000 13 H 2.642750 1.076642 0.000000 14 C 3.114775 1.318790 2.070477 0.000000 15 H 3.367376 2.099152 3.044054 1.075255 0.000000 16 H 4.041155 2.094952 2.413043 1.073501 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087388 2.886288 -0.297412 2 1 0 -0.006416 3.372177 0.658375 3 1 0 -0.325254 3.523175 -1.128194 4 6 0 0.087388 1.587183 -0.442278 5 1 0 -0.017493 1.147633 -1.419495 6 6 0 0.435247 0.638199 0.681394 7 1 0 1.481106 0.351612 0.606506 8 1 0 0.308223 1.144640 1.632582 9 6 0 -0.435247 -0.638199 0.681394 10 1 0 -0.308223 -1.144640 1.632582 11 1 0 -1.481106 -0.351612 0.606506 12 6 0 -0.087388 -1.587183 -0.442278 13 1 0 0.017493 -1.147633 -1.419495 14 6 0 0.087388 -2.886288 -0.297412 15 1 0 0.006416 -3.372177 0.658375 16 1 0 0.325254 -3.523175 -1.128194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442743 1.5158500 1.4225592 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058269973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689752700 A.U. after 12 cycles Convg = 0.3470D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348188 -0.001513119 0.001624030 2 1 0.000651025 -0.000875606 -0.000268265 3 1 0.000069915 -0.000606503 0.000282762 4 6 -0.001965989 0.002835903 -0.000439045 5 1 -0.000180062 0.000348510 -0.001427874 6 6 -0.000752370 0.002147495 -0.002481442 7 1 0.000217705 -0.000761648 0.000833836 8 1 -0.001238057 0.000091011 -0.000752618 9 6 0.002402185 -0.000655753 0.002266019 10 1 0.000085227 -0.001133386 0.000903148 11 1 -0.000849824 0.000190094 -0.000751297 12 6 0.002680613 -0.002189749 0.000345734 13 1 0.000530546 -0.000031607 0.001382110 14 6 -0.001601116 0.001284426 -0.001591005 15 1 -0.000766208 0.000771458 0.000283305 16 1 -0.000631778 0.000098474 -0.000209397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835903 RMS 0.001250306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003875509 RMS 0.000934297 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527477D-03 EMin= 9.22291935D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776469 RMS(Int)= 0.02584375 Iteration 2 RMS(Cart)= 0.03861255 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R2 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R3 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R4 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R5 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R8 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R9 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R10 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R11 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R12 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R13 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A2 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A3 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A4 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A5 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A6 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A7 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A8 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A12 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A13 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A14 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A15 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A16 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A17 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A18 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A19 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A20 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D2 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D3 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D4 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D5 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D6 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D7 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D8 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D9 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D10 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D11 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D12 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D13 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D14 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D15 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D16 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D17 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D18 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D19 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D20 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D21 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D22 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D23 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D24 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D25 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D26 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.594722 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.670023 0.822430 0.044322 2 1 0 -5.268354 1.811981 -0.079958 3 1 0 -6.740364 0.759390 0.104183 4 6 0 -4.902125 -0.242718 0.116226 5 1 0 -5.357297 -1.211338 0.238951 6 6 0 -3.399136 -0.236185 0.034169 7 1 0 -3.077523 -0.840392 -0.811034 8 1 0 -3.048002 0.775101 -0.145878 9 6 0 -2.732909 -0.787165 1.321091 10 1 0 -1.678796 -0.527845 1.317650 11 1 0 -3.179172 -0.295665 2.182570 12 6 0 -2.886528 -2.278516 1.455344 13 1 0 -3.899805 -2.637648 1.524360 14 6 0 -1.895602 -3.142005 1.498126 15 1 0 -0.866297 -2.837687 1.435558 16 1 0 -2.062757 -4.197893 1.599850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075171 0.000000 3 H 1.073865 1.818974 0.000000 4 C 1.315058 2.096281 2.093678 0.000000 5 H 2.066856 3.041393 2.411391 1.077251 0.000000 6 C 2.505533 2.775244 3.487101 1.505241 2.197101 7 H 3.196509 3.517001 4.100406 2.132181 2.537211 8 H 2.629336 2.451413 3.700853 2.131297 3.070322 9 C 3.584352 3.891912 4.464571 2.540399 2.870255 10 H 4.401648 4.506996 5.361804 3.451749 3.893857 11 H 3.467936 3.731740 4.256162 2.690939 3.059467 12 C 4.399398 4.976184 5.089849 3.162333 2.953503 13 H 4.158885 4.924018 4.650327 2.953503 2.410584 14 C 5.663616 6.197401 6.374612 4.399398 4.158885 15 H 6.197401 6.579840 7.015424 4.976184 4.924018 16 H 6.374612 7.015424 6.977942 5.089849 4.650327 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 H 1.085547 1.747319 0.000000 9 C 1.550357 2.160451 2.166093 0.000000 10 H 2.166093 2.566207 2.390463 1.085547 0.000000 11 H 2.160451 3.044458 2.566207 1.087598 1.747319 12 C 2.540399 2.690939 3.451749 1.505241 2.131297 13 H 2.870255 3.059467 3.893857 2.197101 3.070322 14 C 3.584352 3.467936 4.401648 2.505533 2.629336 15 H 3.891912 3.731740 4.506996 2.775244 2.451413 16 H 4.464571 4.256162 5.361804 3.487101 3.700853 11 12 13 14 15 11 H 0.000000 12 C 2.132181 0.000000 13 H 2.537211 1.077251 0.000000 14 C 3.196509 1.315058 2.066856 0.000000 15 H 3.517001 2.096281 3.041393 1.075171 0.000000 16 H 4.100406 2.093678 2.411391 1.073865 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608933 2.765563 -0.291892 2 1 0 0.619414 3.231083 0.677218 3 1 0 0.600346 3.436932 -1.129970 4 6 0 0.608933 1.459208 -0.442935 5 1 0 0.600201 1.045222 -1.437423 6 6 0 0.626979 0.455850 0.678983 7 1 0 1.512756 -0.169564 0.594565 8 1 0 0.692914 0.973883 1.630669 9 6 0 -0.626979 -0.455850 0.678983 10 1 0 -0.692914 -0.973883 1.630669 11 1 0 -1.512756 0.169564 0.594565 12 6 0 -0.608933 -1.459208 -0.442935 13 1 0 -0.600201 -1.045222 -1.437423 14 6 0 -0.608933 -2.765563 -0.291892 15 1 0 -0.619414 -3.231083 0.677218 16 1 0 -0.600346 -3.436932 -1.129970 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742265 1.5611886 1.4744198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549608560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.690939092 A.U. after 12 cycles Convg = 0.8282D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071484 0.003011508 0.000214186 2 1 0.000960815 -0.000643477 -0.000250832 3 1 0.000345936 -0.000988219 0.000432020 4 6 -0.002376398 -0.003486268 -0.000377220 5 1 -0.000139181 0.000757093 -0.000353373 6 6 0.002213813 0.002301228 -0.003762088 7 1 0.000061147 -0.000158354 0.001458928 8 1 -0.000925866 0.000019141 0.001134031 9 6 0.003003427 0.002416133 0.003080853 10 1 -0.000226027 -0.001060668 -0.000983623 11 1 -0.000358249 -0.000110282 -0.001420134 12 6 -0.003596969 -0.001914775 0.001157185 13 1 0.000784022 -0.000174036 0.000269174 14 6 0.002841366 -0.001411204 -0.000445286 15 1 -0.000511952 0.001049334 0.000192222 16 1 -0.001004399 0.000392845 -0.000346042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762088 RMS 0.001584535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264482 RMS 0.000815187 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880207D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10931029 RMS(Int)= 0.00492638 Iteration 2 RMS(Cart)= 0.00967428 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R2 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R3 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R4 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R5 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R8 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R9 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R10 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R11 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R12 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R13 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A2 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A3 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A4 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A5 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A6 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A7 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A8 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A12 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A13 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A14 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A15 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A16 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A17 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A18 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A19 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A20 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D2 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D3 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D4 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D5 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D6 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D7 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D8 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D9 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95584 D10 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D11 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D12 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D13 1.26481 -0.00009 0.00041 -0.06395 -0.06353 1.20128 D14 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D15 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D16 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D17 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D18 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D19 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D20 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D21 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D22 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95584 D23 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D24 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D25 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D26 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.397785 0.001800 NO RMS Displacement 0.112066 0.001200 NO Predicted change in Energy=-3.533994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.655846 0.762012 0.085986 2 1 0 -5.269828 1.765373 0.094901 3 1 0 -6.724850 0.668889 0.121255 4 6 0 -4.866709 -0.288829 0.036450 5 1 0 -5.301023 -1.274042 0.028453 6 6 0 -3.360416 -0.236644 0.011826 7 1 0 -2.984874 -0.847753 -0.804285 8 1 0 -3.034664 0.783165 -0.166710 9 6 0 -2.726690 -0.746073 1.337566 10 1 0 -1.666680 -0.512894 1.335158 11 1 0 -3.179035 -0.204408 2.163705 12 6 0 -2.917431 -2.228325 1.534531 13 1 0 -3.926576 -2.548268 1.731006 14 6 0 -1.959809 -3.126824 1.462995 15 1 0 -0.937262 -2.856578 1.270158 16 1 0 -2.152996 -4.174957 1.592535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075092 0.000000 3 H 1.073631 1.822103 0.000000 4 C 1.315088 2.094198 2.092152 0.000000 5 H 2.067541 3.040301 2.410576 1.076726 0.000000 6 C 2.504359 2.767820 3.485882 1.507398 2.200551 7 H 3.243150 3.585802 4.140561 2.135541 2.497943 8 H 2.633420 2.455429 3.703168 2.132330 3.067013 9 C 3.524305 3.784062 4.412121 2.545910 2.935935 10 H 4.370271 4.439754 5.334347 3.460786 3.936404 11 H 3.374237 3.539972 4.184143 2.716724 3.194722 12 C 4.305730 4.853445 4.988751 3.131386 2.976648 13 H 4.080982 4.805066 4.557602 2.976648 2.532083 14 C 5.538943 6.063126 6.238053 4.305730 4.080982 15 H 6.063126 6.443197 6.873505 4.853445 4.805066 16 H 6.238053 6.873505 6.821243 4.988751 4.557602 6 7 8 9 10 6 C 0.000000 7 H 1.086518 0.000000 8 H 1.085358 1.751820 0.000000 9 C 1.555221 2.159751 2.167087 0.000000 10 H 2.167087 2.535149 2.409721 1.085358 0.000000 11 H 2.159751 3.043116 2.535149 1.086518 1.751820 12 C 2.545910 2.716724 3.460786 1.507398 2.132330 13 H 2.935935 3.194722 3.936404 2.200551 3.067013 14 C 3.524305 3.374237 4.370271 2.504359 2.633420 15 H 3.784062 3.539972 4.439754 2.767820 2.455429 16 H 4.412121 4.184143 5.334347 3.485882 3.703168 11 12 13 14 15 11 H 0.000000 12 C 2.135541 0.000000 13 H 2.497943 1.076726 0.000000 14 C 3.243150 1.315088 2.067541 0.000000 15 H 3.585802 2.094198 3.040301 1.075092 0.000000 16 H 4.140561 2.092152 2.410576 1.073631 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450971 2.732507 -0.325689 2 1 0 0.306944 3.206943 0.628245 3 1 0 0.440635 3.382038 -1.180491 4 6 0 0.627711 1.434355 -0.439793 5 1 0 0.769029 1.005711 -1.417357 6 6 0 0.627711 0.458974 0.709502 7 1 0 1.512012 -0.170177 0.657489 8 1 0 0.668088 1.002670 1.647993 9 6 0 -0.627711 -0.458974 0.709502 10 1 0 -0.668088 -1.002670 1.647993 11 1 0 -1.512012 0.170177 0.657489 12 6 0 -0.627711 -1.434355 -0.439793 13 1 0 -0.769029 -1.005711 -1.417357 14 6 0 -0.450971 -2.732507 -0.325689 15 1 0 -0.306944 -3.206943 0.628245 16 1 0 -0.440635 -3.382038 -1.180491 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732224 1.6166178 1.5273464 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119695269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691356626 A.U. after 12 cycles Convg = 0.4263D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750422 0.002365080 0.000284552 2 1 0.000425401 -0.000300854 -0.000201774 3 1 0.000164326 -0.000443440 -0.000216087 4 6 -0.000828418 -0.003370512 0.000960276 5 1 0.000069660 0.000383527 -0.000196413 6 6 0.001730872 0.000838630 -0.002268769 7 1 0.000012437 0.000312119 0.000818791 8 1 -0.000508386 -0.000118976 0.000919645 9 6 0.001305633 0.001906939 0.001872281 10 1 -0.000294015 -0.000606545 -0.000814873 11 1 0.000192227 -0.000127065 -0.000845515 12 6 -0.003533699 -0.000573658 -0.000390697 13 1 0.000412282 0.000052239 0.000133484 14 6 0.002223108 -0.001033496 -0.000476846 15 1 -0.000229479 0.000478004 0.000176192 16 1 -0.000391526 0.000238008 0.000245753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533699 RMS 0.001131231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001520424 RMS 0.000545391 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6507D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68213684D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38417 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04097905 RMS(Int)= 0.00052540 Iteration 2 RMS(Cart)= 0.00077374 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 ClnCor: largest displacement from symmetrization is 2.54D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R2 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R3 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R4 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R5 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R8 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94044 R9 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R10 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R11 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R12 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R13 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A2 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A3 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A4 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A5 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A6 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A7 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A8 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A12 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A13 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A14 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A15 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A16 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A17 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A18 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A19 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A20 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D2 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D3 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D4 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D5 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D6 -0.20416 0.00051 0.02478 -0.00137 0.02340 -0.18076 D7 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D8 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D9 2.95584 0.00029 0.03480 -0.02968 0.00512 2.96096 D10 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D11 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D12 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D13 1.20128 -0.00027 -0.02490 -0.03985 -0.06478 1.13650 D14 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D15 -3.04066 -0.00003 -0.03008 -0.04162 -0.07169 -3.11235 D16 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D17 -0.83280 -0.00054 -0.03380 -0.04946 -0.08325 -0.91605 D18 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D19 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D20 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D21 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D22 2.95584 0.00029 0.03480 -0.02968 0.00512 2.96096 D23 -0.20416 0.00051 0.02478 -0.00137 0.02340 -0.18076 D24 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D25 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D26 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.109355 0.001800 NO RMS Displacement 0.040886 0.001200 NO Predicted change in Energy=-1.362835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.663629 0.731328 0.093472 2 1 0 -5.291078 1.739261 0.113189 3 1 0 -6.730847 0.617505 0.110818 4 6 0 -4.855489 -0.306358 0.036081 5 1 0 -5.269788 -1.298232 0.001494 6 6 0 -3.347831 -0.213255 0.014410 7 1 0 -2.951777 -0.793285 -0.812684 8 1 0 -3.054170 0.820594 -0.131249 9 6 0 -2.702869 -0.736544 1.330229 10 1 0 -1.636592 -0.540755 1.298315 11 1 0 -3.121167 -0.176627 2.160227 12 6 0 -2.933646 -2.215311 1.535552 13 1 0 -3.943766 -2.511380 1.756131 14 6 0 -1.991822 -3.132122 1.460705 15 1 0 -0.967520 -2.877038 1.258595 16 1 0 -2.202700 -4.173937 1.610245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074761 0.000000 3 H 1.073411 1.825179 0.000000 4 C 1.316502 2.092903 2.091908 0.000000 5 H 2.069464 3.039620 2.411782 1.075478 0.000000 6 C 2.502280 2.756498 3.484860 1.510685 2.207093 7 H 3.240324 3.569783 4.138182 2.140471 2.508193 8 H 2.620638 2.430526 3.690230 2.131378 3.068551 9 C 3.528501 3.782806 4.420975 2.548264 2.944504 10 H 4.391681 4.467467 5.357532 3.465468 3.931365 11 H 3.399996 3.545350 4.226170 2.745305 3.245720 12 C 4.267913 4.818634 4.947064 3.096125 2.941416 13 H 4.029580 4.752099 4.501643 2.941416 2.511735 14 C 5.502521 6.035831 6.191951 4.267913 4.029580 15 H 6.035831 6.427699 6.837043 4.818634 4.752099 16 H 6.191951 6.837043 6.760940 4.947064 4.501643 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 H 1.084572 1.754834 0.000000 9 C 1.556016 2.158066 2.164257 0.000000 10 H 2.164257 2.499960 2.430319 1.084572 0.000000 11 H 2.158066 3.040915 2.499960 1.085070 1.754834 12 C 2.548264 2.745305 3.465468 1.510685 2.131378 13 H 2.944504 3.245720 3.931365 2.207093 3.068551 14 C 3.528501 3.399996 4.391681 2.502280 2.620638 15 H 3.782806 3.545350 4.467467 2.756498 2.430526 16 H 4.420975 4.226170 5.357532 3.484860 3.690230 11 12 13 14 15 11 H 0.000000 12 C 2.140471 0.000000 13 H 2.508193 1.075478 0.000000 14 C 3.240324 1.316502 2.069464 0.000000 15 H 3.569783 2.092903 3.039620 1.074761 0.000000 16 H 4.138182 2.091908 2.411782 1.073411 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423898 2.718409 -0.351405 2 1 0 0.264483 3.202948 0.594597 3 1 0 0.428457 3.353208 -1.216980 4 6 0 0.617848 1.419423 -0.441941 5 1 0 0.790040 0.976237 -1.406612 6 6 0 0.617848 0.472822 0.735393 7 1 0 1.514127 -0.138598 0.720328 8 1 0 0.619172 1.045580 1.656394 9 6 0 -0.617848 -0.472822 0.735393 10 1 0 -0.619172 -1.045580 1.656394 11 1 0 -1.514127 0.138598 0.720328 12 6 0 -0.617848 -1.419423 -0.441941 13 1 0 -0.790040 -0.976237 -1.406612 14 6 0 -0.423898 -2.718409 -0.351405 15 1 0 -0.264483 -3.202948 0.594597 16 1 0 -0.428457 -3.353208 -1.216980 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579573 1.6388297 1.5389163 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394487769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691506439 A.U. after 11 cycles Convg = 0.2647D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158091 -0.000118924 -0.000611912 2 1 -0.000102788 0.000019499 0.000352033 3 1 -0.000006696 0.000087668 0.000320681 4 6 0.000392148 0.000112986 -0.000828237 5 1 0.000132340 -0.000269639 0.000357262 6 6 -0.000264906 0.000003483 0.000803197 7 1 -0.000211467 -0.000027655 -0.000162257 8 1 0.000094911 0.000013038 -0.000006439 9 6 -0.000134780 -0.000364874 -0.000751009 10 1 0.000022324 0.000092965 -0.000008869 11 1 -0.000023227 -0.000184553 0.000192902 12 6 0.000264620 0.000480855 0.000742481 13 1 -0.000304708 0.000113786 -0.000334755 14 6 -0.000015868 0.000247520 0.000593341 15 1 -0.000040157 -0.000148748 -0.000333368 16 1 0.000040163 -0.000057407 -0.000325051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828237 RMS 0.000324405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000567451 RMS 0.000201533 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07288689D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.76699 0.47485 -0.40348 0.16164 Iteration 1 RMS(Cart)= 0.02002921 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014747 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R2 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R3 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R4 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R5 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R8 2.94044 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R9 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R10 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R11 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R12 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R13 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A2 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A3 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A4 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A5 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A6 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A7 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A8 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A12 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A13 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A14 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A15 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A16 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A17 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A18 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A19 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A20 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D2 0.01792 -0.00016 0.00407 -0.00603 -0.00196 0.01596 D3 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D4 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D5 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D6 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18754 D7 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92314 D8 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D9 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D10 -1.21236 0.00012 0.00906 -0.00359 0.00547 -1.20688 D11 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D12 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D13 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D14 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D15 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D16 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D17 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D18 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D19 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D20 -1.21236 0.00012 0.00906 -0.00359 0.00547 -1.20688 D21 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92314 D22 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D23 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18754 D24 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D25 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D26 0.01792 -0.00016 0.00407 -0.00603 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.057438 0.001800 NO RMS Displacement 0.020070 0.001200 NO Predicted change in Energy=-3.082537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.664634 0.713169 0.094927 2 1 0 -5.303635 1.724864 0.129891 3 1 0 -6.730472 0.587549 0.117152 4 6 0 -4.845005 -0.314723 0.028354 5 1 0 -5.247055 -1.311579 -0.008648 6 6 0 -3.339180 -0.204987 0.013676 7 1 0 -2.935217 -0.776643 -0.815489 8 1 0 -3.055476 0.832608 -0.125390 9 6 0 -2.693835 -0.728821 1.328653 10 1 0 -1.625702 -0.544103 1.291205 11 1 0 -3.102870 -0.161752 2.158481 12 6 0 -2.939846 -2.203074 1.542719 13 1 0 -3.953429 -2.486215 1.764566 14 6 0 -2.010019 -3.131326 1.461757 15 1 0 -0.985220 -2.889999 1.245844 16 1 0 -2.233095 -4.171126 1.607831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074742 0.000000 3 H 1.073445 1.824695 0.000000 4 C 1.316352 2.092979 2.092120 0.000000 5 H 2.069952 3.040128 2.413097 1.075516 0.000000 6 C 2.501470 2.756250 3.484205 1.509890 2.205682 7 H 3.240080 3.572210 4.139421 2.138395 2.506341 8 H 2.621166 2.432181 3.691135 2.131295 3.068254 9 C 3.525204 3.777387 4.415315 2.547506 2.940564 10 H 4.395996 4.474824 5.358891 3.465735 3.923370 11 H 3.403876 3.538059 4.229417 2.756061 3.258232 12 C 4.245591 4.797111 4.918197 3.080390 2.919712 13 H 3.993992 4.714700 4.458023 2.919712 2.489483 14 C 5.477642 6.017004 6.157976 4.245591 3.993992 15 H 6.017004 6.418023 6.809935 4.797111 4.714700 16 H 6.157976 6.809935 6.715170 4.918197 4.458023 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084634 1.755103 0.000000 9 C 1.555646 2.158217 2.164044 0.000000 10 H 2.164044 2.491398 2.438509 1.084634 0.000000 11 H 2.158217 3.041496 2.491398 1.085123 1.755103 12 C 2.547506 2.756061 3.465735 1.509890 2.131295 13 H 2.940564 3.258232 3.923370 2.205682 3.068254 14 C 3.525204 3.403876 4.395996 2.501470 2.621166 15 H 3.777387 3.538059 4.474824 2.756250 2.432181 16 H 4.415315 4.229417 5.358891 3.484205 3.691135 11 12 13 14 15 11 H 0.000000 12 C 2.138395 0.000000 13 H 2.506341 1.075516 0.000000 14 C 3.240080 1.316352 2.069952 0.000000 15 H 3.572210 2.092979 3.040128 1.074742 0.000000 16 H 4.139421 2.092120 2.413097 1.073445 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398300 2.709705 -0.364818 2 1 0 0.218486 3.201565 0.573698 3 1 0 0.393484 3.334449 -1.237718 4 6 0 0.612710 1.413077 -0.439448 5 1 0 0.792372 0.959963 -1.398167 6 6 0 0.612710 0.479161 0.746963 7 1 0 1.515814 -0.122406 0.743527 8 1 0 0.601327 1.060654 1.662477 9 6 0 -0.612710 -0.479161 0.746963 10 1 0 -0.601327 -1.060654 1.662477 11 1 0 -1.515814 0.122406 0.743527 12 6 0 -0.612710 -1.413077 -0.439448 13 1 0 -0.792372 -0.959963 -1.398167 14 6 0 -0.398300 -2.709705 -0.364818 15 1 0 -0.218486 -3.201565 0.573698 16 1 0 -0.393484 -3.334449 -1.237718 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9876050 1.6529630 1.5487096 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291472868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691524676 A.U. after 10 cycles Convg = 0.3360D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101244 0.000008234 0.000278332 2 1 -0.000027069 0.000030276 -0.000130136 3 1 0.000003990 0.000026534 -0.000100552 4 6 0.000102505 0.000102097 0.000207543 5 1 0.000008218 -0.000091123 -0.000215995 6 6 -0.000018084 -0.000053118 0.000206485 7 1 -0.000000908 -0.000056402 -0.000078395 8 1 0.000138846 -0.000066735 -0.000047654 9 6 -0.000083382 -0.000038626 -0.000193236 10 1 -0.000046480 0.000150252 0.000035593 11 1 -0.000044518 0.000015328 0.000084327 12 6 0.000080336 0.000063225 -0.000231417 13 1 -0.000058333 0.000045809 0.000222538 14 6 -0.000040631 -0.000136515 -0.000259807 15 1 0.000045927 -0.000013225 0.000127674 16 1 0.000040827 0.000013989 0.000094700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278332 RMS 0.000114990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178952 RMS 0.000077203 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58661773D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82461 0.19206 0.02238 0.02106 -0.06011 Iteration 1 RMS(Cart)= 0.01535366 RMS(Int)= 0.00010749 Iteration 2 RMS(Cart)= 0.00016361 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 5.69D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R2 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R3 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R4 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R5 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R8 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R9 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R10 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R11 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R12 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R13 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A2 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A3 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A4 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A5 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A6 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A7 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A8 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A12 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A13 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A14 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A15 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A16 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A17 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A18 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A19 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A20 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D2 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D3 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D4 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D5 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D6 -0.18754 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D7 1.92314 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D8 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D9 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D10 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D11 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D12 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D13 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D14 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D15 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D16 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D17 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D18 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D19 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D20 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D21 1.92314 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D22 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D23 -0.18754 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D24 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D25 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D26 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.059444 0.001800 NO RMS Displacement 0.015388 0.001200 NO Predicted change in Energy=-6.104219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.662428 0.705998 0.101915 2 1 0 -5.303971 1.717845 0.154833 3 1 0 -6.728088 0.577894 0.116919 4 6 0 -4.840234 -0.318795 0.018890 5 1 0 -5.239755 -1.315750 -0.040104 6 6 0 -3.334742 -0.206544 0.010884 7 1 0 -2.926248 -0.781268 -0.814009 8 1 0 -3.050919 0.830628 -0.130975 9 6 0 -2.694571 -0.723918 1.330962 10 1 0 -1.626448 -0.538676 1.296292 11 1 0 -3.106831 -0.152599 2.156347 12 6 0 -2.942082 -2.196710 1.551852 13 1 0 -3.952405 -2.474516 1.794936 14 6 0 -2.017884 -3.129271 1.455509 15 1 0 -0.995719 -2.892778 1.222317 16 1 0 -2.242364 -4.167695 1.608963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074768 0.000000 3 H 1.073437 1.824564 0.000000 4 C 1.316471 2.093188 2.092284 0.000000 5 H 2.070335 3.040530 2.413645 1.075647 0.000000 6 C 2.501828 2.757147 3.484448 1.509692 2.204997 7 H 3.246160 3.582986 4.143420 2.137977 2.497381 8 H 2.624833 2.438255 3.694170 2.131966 3.066952 9 C 3.516161 3.762241 4.408840 2.547455 2.950940 10 H 4.389178 4.463070 5.353913 3.465332 3.930112 11 H 3.389536 3.511701 4.219762 2.756996 3.275161 12 C 4.234183 4.780577 4.908289 3.078882 2.930821 13 H 3.988254 4.700273 4.453916 2.930821 2.523367 14 C 5.461154 5.998722 6.141736 4.234183 3.988254 15 H 5.998722 6.399875 6.791724 4.780577 4.700273 16 H 6.141736 6.791724 6.698398 4.908289 4.453916 6 7 8 9 10 6 C 0.000000 7 H 1.085184 0.000000 8 H 1.084621 1.755074 0.000000 9 C 1.555668 2.158209 2.163528 0.000000 10 H 2.163528 2.490322 2.437458 1.084621 0.000000 11 H 2.158209 3.041522 2.490322 1.085184 1.755074 12 C 2.547455 2.756996 3.465332 1.509692 2.131966 13 H 2.950940 3.275161 3.930112 2.204997 3.066952 14 C 3.516161 3.389536 4.389178 2.501828 2.624833 15 H 3.762241 3.511701 4.463070 2.757147 2.438255 16 H 4.408840 4.219762 5.353913 3.484448 3.694170 11 12 13 14 15 11 H 0.000000 12 C 2.137977 0.000000 13 H 2.497381 1.075647 0.000000 14 C 3.246160 1.316471 2.070335 0.000000 15 H 3.582986 2.093188 3.040530 1.074768 0.000000 16 H 4.143420 2.092284 2.413645 1.073437 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372227 2.705087 -0.368735 2 1 0 0.170955 3.195368 0.566274 3 1 0 0.370258 3.328670 -1.242466 4 6 0 0.612134 1.412505 -0.437816 5 1 0 0.816950 0.961477 -1.392615 6 6 0 0.612134 0.479914 0.749384 7 1 0 1.515966 -0.120674 0.746833 8 1 0 0.599234 1.061235 1.664973 9 6 0 -0.612134 -0.479914 0.749384 10 1 0 -0.599234 -1.061235 1.664973 11 1 0 -1.515966 0.120674 0.746833 12 6 0 -0.612134 -1.412505 -0.437816 13 1 0 -0.816950 -0.961477 -1.392615 14 6 0 -0.372227 -2.705087 -0.368735 15 1 0 -0.170955 -3.195368 0.566274 16 1 0 -0.370258 -3.328670 -1.242466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830031 1.6599395 1.5562118 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022310483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691528812 A.U. after 10 cycles Convg = 0.2995D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031029 -0.000056019 -0.000015256 2 1 0.000010046 0.000012975 0.000009509 3 1 0.000005857 -0.000005687 -0.000006312 4 6 -0.000131940 0.000012478 -0.000010628 5 1 -0.000001935 -0.000043047 0.000071550 6 6 0.000125287 0.000017963 0.000157498 7 1 -0.000008333 0.000014578 -0.000003623 8 1 0.000046690 -0.000012291 -0.000024240 9 6 0.000006582 0.000101271 -0.000174716 10 1 -0.000004455 0.000050479 0.000018725 11 1 0.000014134 -0.000009333 0.000002866 12 6 0.000001917 -0.000130043 0.000027606 13 1 -0.000052791 -0.000006435 -0.000064405 14 6 -0.000050249 0.000038640 0.000017766 15 1 0.000012342 0.000007268 -0.000012432 16 1 -0.000004179 0.000007204 0.000006093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174716 RMS 0.000055337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202669 RMS 0.000051007 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5031D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49554234D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69111 0.25455 0.03618 0.00016 0.01800 Iteration 1 RMS(Cart)= 0.00771765 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R2 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R3 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R4 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R5 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R8 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R9 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R10 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R11 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R12 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R13 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A2 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A3 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A4 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A5 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A6 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A7 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A8 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A12 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A13 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A14 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A15 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A16 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A17 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A18 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A19 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A20 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D2 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D3 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D4 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D5 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D6 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D7 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D8 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D9 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D10 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D11 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D12 -1.01463 -0.00001 0.00440 0.00003 0.00443 -1.01020 D13 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D14 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D15 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D16 -1.01463 -0.00001 0.00440 0.00003 0.00443 -1.01020 D17 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D18 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D19 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D20 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D21 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D22 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D23 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D24 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D25 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D26 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.028222 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.663228 0.710522 0.099276 2 1 0 -5.303018 1.722209 0.142666 3 1 0 -6.729059 0.584264 0.117083 4 6 0 -4.842894 -0.316267 0.023792 5 1 0 -5.244275 -1.313058 -0.025170 6 6 0 -3.337058 -0.206677 0.012153 7 1 0 -2.931831 -0.781777 -0.814118 8 1 0 -3.051380 0.829912 -0.130207 9 6 0 -2.695092 -0.726350 1.330063 10 1 0 -1.627304 -0.539152 1.295696 11 1 0 -3.107821 -0.158032 2.157315 12 6 0 -2.940528 -2.200238 1.547095 13 1 0 -3.952284 -2.481187 1.780576 14 6 0 -2.013121 -3.130212 1.457630 15 1 0 -0.989600 -2.890747 1.233561 16 1 0 -2.236196 -4.169367 1.608121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073431 1.824601 0.000000 4 C 1.316412 2.093139 2.092194 0.000000 5 H 2.070237 3.040471 2.413431 1.075684 0.000000 6 C 2.501981 2.757287 3.484576 1.509864 2.205209 7 H 3.243729 3.578814 4.141515 2.137980 2.500420 8 H 2.624627 2.437319 3.694160 2.132361 3.067921 9 C 3.519839 3.769168 4.411567 2.547070 2.946051 10 H 4.391103 4.467002 5.355287 3.465175 3.927607 11 H 3.394114 3.523209 4.222193 2.754530 3.265235 12 C 4.240495 4.789506 4.914402 3.080389 2.926834 13 H 3.992631 4.709116 4.458103 2.926834 2.508882 14 C 5.469885 6.008206 6.150973 4.240495 3.992631 15 H 6.008206 6.408977 6.801736 4.789506 4.709116 16 H 6.150973 6.801736 6.708652 4.914402 4.458103 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.163627 2.492383 2.436294 1.084617 0.000000 11 H 2.157923 3.041290 2.492383 1.085207 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 3.769168 3.523209 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 H 2.500420 1.075684 0.000000 14 C 3.243729 1.316412 2.070237 0.000000 15 H 3.578814 2.093139 3.040471 1.074777 0.000000 16 H 4.141515 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 1 0 0.196002 3.198489 0.571062 3 1 0 0.383374 3.332346 -1.238950 4 6 0 0.612935 1.412979 -0.438568 5 1 0 0.805868 0.961352 -1.395598 6 6 0 0.612935 0.478621 0.747460 7 1 0 1.515602 -0.123742 0.742379 8 1 0 0.603104 1.058370 1.664078 9 6 0 -0.612935 -0.478621 0.747460 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 1 0 -0.805868 -0.961352 -1.395598 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403573 1.6560785 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644071507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles Convg = 0.9061D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000055 0.000008899 -0.000037276 2 1 -0.000001283 0.000000792 0.000012872 3 1 -0.000000534 0.000000673 0.000005328 4 6 -0.000002771 0.000013051 0.000050090 5 1 0.000015201 -0.000001961 -0.000014928 6 6 0.000021451 -0.000050067 -0.000000249 7 1 0.000003691 0.000003642 -0.000018454 8 1 -0.000014374 0.000001315 0.000002135 9 6 -0.000047382 0.000026621 0.000003635 10 1 -0.000000303 -0.000014586 -0.000000219 11 1 0.000006550 0.000005617 0.000017117 12 6 0.000005485 -0.000010598 -0.000050444 13 1 0.000001563 0.000017118 0.000012739 14 6 0.000014073 0.000003775 0.000035445 15 1 -0.000001167 -0.000003007 -0.000012552 16 1 -0.000000143 -0.000001286 -0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050444 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017614 RMS 0.000008469 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 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0873D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30595 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38088 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86404733D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80499 0.13664 0.04677 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041302 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.77D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R4 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R5 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R8 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R9 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R10 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R11 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A2 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A5 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A6 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A7 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A8 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A12 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A13 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A14 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A15 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A16 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A17 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A18 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A19 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A20 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D2 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D3 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D4 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D5 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D6 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D7 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D8 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D9 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D10 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D11 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D12 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D13 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D14 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D15 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D16 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D17 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D18 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D19 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D20 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D21 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D22 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D23 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D24 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D25 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D26 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.920365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8481 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8674 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5293 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4248 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0435 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8658 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4551 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3874 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9502 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2989 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7737 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7737 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.2989 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9502 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4551 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8658 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4248 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5451 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.036 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2134 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2055 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8974 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5273 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4464 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6654 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0355 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -69.9908 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9616 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.8803 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6743 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4838 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4349 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8803 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.5975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4838 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9616 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -69.9908 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0355 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5273 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6654 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.8974 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.663228 0.710522 0.099276 2 1 0 -5.303018 1.722209 0.142666 3 1 0 -6.729059 0.584264 0.117083 4 6 0 -4.842894 -0.316267 0.023792 5 1 0 -5.244275 -1.313058 -0.025170 6 6 0 -3.337058 -0.206677 0.012153 7 1 0 -2.931831 -0.781777 -0.814118 8 1 0 -3.051380 0.829912 -0.130207 9 6 0 -2.695092 -0.726350 1.330063 10 1 0 -1.627304 -0.539152 1.295696 11 1 0 -3.107821 -0.158032 2.157315 12 6 0 -2.940528 -2.200238 1.547095 13 1 0 -3.952284 -2.481187 1.780576 14 6 0 -2.013121 -3.130212 1.457630 15 1 0 -0.989600 -2.890747 1.233561 16 1 0 -2.236196 -4.169367 1.608121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073431 1.824601 0.000000 4 C 1.316412 2.093139 2.092194 0.000000 5 H 2.070237 3.040471 2.413431 1.075684 0.000000 6 C 2.501981 2.757287 3.484576 1.509864 2.205209 7 H 3.243729 3.578814 4.141515 2.137980 2.500420 8 H 2.624627 2.437319 3.694160 2.132361 3.067921 9 C 3.519839 3.769168 4.411567 2.547070 2.946051 10 H 4.391103 4.467002 5.355287 3.465175 3.927607 11 H 3.394114 3.523209 4.222193 2.754530 3.265235 12 C 4.240495 4.789506 4.914402 3.080389 2.926834 13 H 3.992631 4.709116 4.458103 2.926834 2.508882 14 C 5.469885 6.008206 6.150973 4.240495 3.992631 15 H 6.008206 6.408977 6.801736 4.789506 4.709116 16 H 6.150973 6.801736 6.708652 4.914402 4.458103 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.555335 2.157923 2.163627 0.000000 10 H 2.163627 2.492383 2.436294 1.084617 0.000000 11 H 2.157923 3.041290 2.492383 1.085207 1.754870 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 3.769168 3.523209 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 11 12 13 14 15 11 H 0.000000 12 C 2.137980 0.000000 13 H 2.500420 1.075684 0.000000 14 C 3.243729 1.316412 2.070237 0.000000 15 H 3.578814 2.093139 3.040471 1.074777 0.000000 16 H 4.141515 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385724 2.707606 -0.366054 2 1 0 0.196002 3.198489 0.571062 3 1 0 0.383374 3.332346 -1.238950 4 6 0 0.612935 1.412979 -0.438568 5 1 0 0.805868 0.961352 -1.395598 6 6 0 0.612935 0.478621 0.747460 7 1 0 1.515602 -0.123742 0.742379 8 1 0 0.603104 1.058370 1.664078 9 6 0 -0.612935 -0.478621 0.747460 10 1 0 -0.603104 -1.058370 1.664078 11 1 0 -1.515602 0.123742 0.742379 12 6 0 -0.612935 -1.412979 -0.438568 13 1 0 -0.805868 -0.961352 -1.395598 14 6 0 -0.385724 -2.707606 -0.366054 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 -0.383374 -3.332346 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403573 1.6560785 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196566 0.399740 0.396487 0.541304 -0.041790 -0.081029 2 H 0.399740 0.469885 -0.021691 -0.054866 0.002280 -0.001877 3 H 0.396487 -0.021691 0.466163 -0.051311 -0.001997 0.002588 4 C 0.541304 -0.054866 -0.051311 5.292893 0.398319 0.269589 5 H -0.041790 0.002280 -0.001997 0.398319 0.454064 -0.038307 6 C -0.081029 -0.001877 0.002588 0.269589 -0.038307 5.452898 7 H 0.001476 0.000056 -0.000060 -0.046037 -0.000701 0.382209 8 H 0.001131 0.002309 0.000060 -0.050720 0.002158 0.391622 9 C 0.000612 0.000052 -0.000067 -0.089710 -0.000602 0.249710 10 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039380 11 H 0.001360 0.000085 -0.000012 -0.000136 0.000242 -0.048045 12 C 0.000114 0.000000 0.000002 0.000248 0.001725 -0.089710 13 H 0.000110 0.000000 -0.000002 0.001725 0.000279 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000612 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001131 0.000612 -0.000035 0.001360 0.000114 2 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 3 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.046037 -0.050720 -0.089710 0.003775 -0.000136 0.000248 5 H -0.000701 0.002158 -0.000602 -0.000032 0.000242 0.001725 6 C 0.382209 0.391622 0.249710 -0.039380 -0.048045 -0.089710 7 H 0.503058 -0.022052 -0.048045 -0.000589 0.003404 -0.000136 8 H -0.022052 0.496368 -0.039380 -0.002240 -0.000589 0.003775 9 C -0.048045 -0.039380 5.452898 0.391622 0.382209 0.269589 10 H -0.000589 -0.002240 0.391622 0.496368 -0.022052 -0.050720 11 H 0.003404 -0.000589 0.382209 -0.022052 0.503058 -0.046037 12 C -0.000136 0.003775 0.269589 -0.050720 -0.046037 5.292893 13 H 0.000242 -0.000032 -0.038307 0.002158 -0.000701 0.398319 14 C 0.001360 -0.000035 -0.081029 0.001131 0.001476 0.541304 15 H 0.000085 -0.000002 -0.001877 0.002309 0.000056 -0.054866 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051311 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001725 0.000114 0.000000 0.000002 5 H 0.000279 0.000110 0.000000 -0.000002 6 C -0.000602 0.000612 0.000052 -0.000067 7 H 0.000242 0.001360 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038307 -0.081029 -0.001877 0.002588 10 H 0.002158 0.001131 0.002309 0.000060 11 H -0.000701 0.001476 0.000056 -0.000060 12 C 0.398319 0.541304 -0.054866 -0.051311 13 H 0.454064 -0.041790 0.002280 -0.001997 14 C -0.041790 5.196566 0.399740 0.396487 15 H 0.002280 0.399740 0.469885 -0.021691 16 H -0.001997 0.396487 -0.021691 0.466163 Mulliken atomic charges: 1 1 C -0.416044 2 H 0.204029 3 H 0.209840 4 C -0.215188 5 H 0.224255 6 C -0.450262 7 H 0.225743 8 H 0.217626 9 C -0.450262 10 H 0.217626 11 H 0.225743 12 C -0.215188 13 H 0.224255 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002175 4 C 0.009067 6 C -0.006892 9 C -0.006892 12 C 0.009067 14 C -0.002175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= -1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5000 YYYY= -798.1497 ZZZZ= -147.2624 XXXY= -97.9754 XXXZ= 0.0000 YYYX= -93.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0534 XXZZ= -48.6103 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3214 N-N= 2.164644071507D+02 E-N=-9.711157295787D+02 KE= 2.312814769914D+02 Symmetry A KE= 1.167039136781D+02 Symmetry B KE= 1.145775633133D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||# opt hf /3-21g geom=connectivity||Gauch_Opt_1_mr308||0,1|C,-5.6632281333,0.710 5218769,0.0992761132|H,-5.3030177227,1.7222091393,0.1426660883|H,-6.72 90589803,0.5842639291,0.1170828284|C,-4.8428941891,-0.3162670128,0.023 7915918|H,-5.2442751287,-1.3130575345,-0.0251701892|C,-3.3370580944,-0 .2066767098,0.0121533431|H,-2.9318305437,-0.7817772079,-0.8141184521|H ,-3.0513804598,0.8299121003,-0.130206736|C,-2.6950919401,-0.7263495879 ,1.3300632868|H,-1.6273042459,-0.5391523485,1.2956961816|H,-3.10782135 53,-0.1580321799,2.1573146294|C,-2.9405284341,-2.2002375739,1.54709544 96|H,-3.9522840844,-2.4811870931,1.7805759215|C,-2.0131205525,-3.13021 1578,1.4576298715|H,-0.9895996875,-2.8907467086,1.2335607708|H,-2.2361 964398,-4.1693666237,1.6081206762||Version=IA32W-G09RevB.01|State=1-A| HF=-231.6915303|RMSD=9.061e-009|RMSF=1.866e-005|Dipole=0.0372024,0.033 6379,-0.0048577|Quadrupole=1.2932334,1.3369591,-2.6301926,0.4416206,-0 .7754211,0.2187208|PG=C02 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 11:36:14 2011.