Entering Link 1 = C:\G09W\l1.exe PID= 4268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\hexadiene_gauche_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- gauche_maw ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.91721 -1.43032 0. H -1.57704 -1.25872 0.88498 H -0.08044 -0.69127 0.04029 C -0.37254 -2.87078 -0.00254 H 0.24746 -3.01082 0.91616 H 0.29126 -2.99109 -0.89299 C -1.73949 -1.15669 -1.27302 C -2.31872 0.01127 -1.51475 H -1.80729 -2.00731 -1.96442 H -2.90515 0.20641 -2.42261 H -2.25091 0.86189 -0.82335 C -1.5268 -3.88948 -0.04154 C -1.32593 -5.20005 -0.0512 H -2.52981 -3.4425 -0.06072 H -2.14911 -5.92655 -0.07903 H -0.32292 -5.64703 -0.03201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1171 estimate D2E/DX2 ! ! R6 R(4,6) 1.1171 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.193 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.191 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.7282 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,7) 110.7128 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.191 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.1922 estimate D2E/DX2 ! ! A9 A(1,4,12) 110.7128 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.193 estimate D2E/DX2 ! ! A11 A(5,4,12) 110.7248 estimate D2E/DX2 ! ! A12 A(6,4,12) 110.7282 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(4,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(4,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.165 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.161 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 59.3345 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 57.8421 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -59.1538 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 179.3417 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 177.8404 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.8445 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -60.66 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 58.5009 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -121.4978 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -58.495 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 121.5063 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -179.9995 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 0.0018 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 179.9883 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -0.0105 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -60.0172 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 119.9841 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 59.99 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -120.0088 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917213 -1.430318 0.000000 2 1 0 -1.577041 -1.258721 0.884984 3 1 0 -0.080443 -0.691267 0.040287 4 6 0 -0.372539 -2.870777 -0.002539 5 1 0 0.247462 -3.010816 0.916158 6 1 0 0.291258 -2.991089 -0.892990 7 6 0 -1.739493 -1.156686 -1.273021 8 6 0 -2.318717 0.011269 -1.514750 9 1 0 -1.807293 -2.007307 -1.964417 10 1 0 -2.905150 0.206407 -2.422608 11 1 0 -2.250914 0.861891 -0.823355 12 6 0 -1.526804 -3.889478 -0.041539 13 6 0 -1.325931 -5.200054 -0.051200 14 1 0 -2.529814 -3.442505 -0.060724 15 1 0 -2.149106 -5.926550 -0.079032 16 1 0 -0.322921 -5.647028 -0.032011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117146 0.000000 3 H 1.117140 1.809785 0.000000 4 C 1.540000 2.199375 2.199413 0.000000 5 H 2.166514 2.529747 2.500995 1.117146 0.000000 6 H 2.166526 3.106900 2.509651 1.117140 1.809785 7 C 1.540000 2.166514 2.166526 2.533929 3.489740 8 C 2.517311 2.814548 2.814528 3.792174 4.650546 9 H 2.232508 2.955078 2.955132 2.579354 3.677874 10 H 3.535505 3.853652 3.853653 4.662608 5.606856 11 H 2.776850 2.805267 2.805196 4.258503 4.926017 12 C 2.533929 2.789597 3.511012 1.540000 2.199375 13 C 3.792174 4.058769 4.678544 2.517311 2.864282 14 H 2.579354 2.563406 3.684960 2.232508 2.975553 15 H 4.662608 4.800544 5.630435 3.535505 3.903262 16 H 4.258503 4.655205 4.962216 2.776850 2.859016 6 7 8 9 10 6 H 0.000000 7 C 2.762862 0.000000 8 C 4.026501 1.325916 0.000000 9 H 2.553370 1.098263 2.130353 0.000000 10 H 4.772917 2.130336 1.098267 2.513117 0.000000 11 H 4.616594 2.130353 1.098263 3.119474 1.848052 12 C 2.199413 3.004985 4.244208 2.705310 4.934126 13 C 2.864164 4.244138 5.503226 3.753098 6.111246 14 H 2.975716 2.705409 3.753306 2.491160 4.362789 15 H 3.903183 4.934065 6.111281 4.362567 6.608867 16 H 2.858760 4.869286 6.180456 4.380082 6.829755 11 12 13 14 15 11 H 0.000000 12 C 4.869403 0.000000 13 C 6.180534 1.325916 0.000000 14 H 4.380321 1.098263 2.130353 0.000000 15 H 6.829885 2.130336 1.098267 2.513117 0.000000 16 H 6.834428 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727891 0.890986 0.247785 2 1 0 -0.768227 0.883063 1.364175 3 1 0 -1.268475 1.799085 -0.114331 4 6 0 0.731193 0.892600 -0.244831 5 1 0 1.221368 1.827894 0.119817 6 1 0 0.722214 0.916131 -1.361687 7 6 0 -1.475925 -0.351922 -0.269153 8 6 0 -2.749117 -0.591094 0.013392 9 1 0 -0.869394 -1.024156 -0.890767 10 1 0 -3.282580 -1.477496 -0.355252 11 1 0 -3.355649 0.081142 0.635003 12 6 0 1.480636 -0.351104 0.268138 13 6 0 2.754033 -0.588048 -0.015362 14 1 0 0.874928 -1.025899 0.887776 15 1 0 3.288500 -1.475018 0.350451 16 1 0 3.359742 0.086748 -0.634997 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2249791 1.6471837 1.4760613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8722726353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678488779 A.U. after 11 cycles Convg = 0.5161D-08 -V/T = 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17998 -11.17828 -11.17767 -11.17646 -11.16553 Alpha occ. eigenvalues -- -11.16387 -1.09348 -1.04241 -0.97345 -0.84715 Alpha occ. eigenvalues -- -0.76735 -0.74088 -0.63888 -0.61472 -0.60852 Alpha occ. eigenvalues -- -0.59988 -0.54410 -0.52523 -0.48883 -0.47278 Alpha occ. eigenvalues -- -0.45819 -0.36115 -0.35686 Alpha virt. eigenvalues -- 0.16614 0.18901 0.28369 0.28570 0.30094 Alpha virt. eigenvalues -- 0.30519 0.31400 0.34758 0.35498 0.36711 Alpha virt. eigenvalues -- 0.38529 0.38859 0.46507 0.49090 0.51554 Alpha virt. eigenvalues -- 0.57160 0.57406 0.85583 0.91069 0.92870 Alpha virt. eigenvalues -- 0.98151 0.99572 1.00569 1.02869 1.02966 Alpha virt. eigenvalues -- 1.08520 1.08718 1.11509 1.11667 1.16658 Alpha virt. eigenvalues -- 1.18838 1.19478 1.30042 1.30158 1.33268 Alpha virt. eigenvalues -- 1.33432 1.37557 1.38060 1.39314 1.40850 Alpha virt. eigenvalues -- 1.41856 1.48028 1.54970 1.61847 1.65707 Alpha virt. eigenvalues -- 1.69884 1.72620 2.00021 2.06522 2.21089 Alpha virt. eigenvalues -- 2.58568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452839 0.384177 0.388900 0.252678 -0.040778 -0.045378 2 H 0.384177 0.506030 -0.020750 -0.041139 -0.001574 0.002942 3 H 0.388900 -0.020750 0.493203 -0.036865 -0.001541 -0.001422 4 C 0.252678 -0.041139 -0.036865 5.436414 0.387810 0.383988 5 H -0.040778 -0.001574 -0.001541 0.387810 0.494212 -0.021236 6 H -0.045378 0.002942 -0.001422 0.383988 -0.021236 0.506382 7 C 0.253008 -0.049421 -0.046603 -0.081557 0.003681 -0.001540 8 C -0.083030 -0.001458 -0.001584 0.002701 -0.000049 0.000045 9 H -0.039858 0.001872 0.001655 -0.004650 0.000100 0.001242 10 H 0.002361 -0.000029 -0.000022 -0.000064 0.000000 -0.000001 11 H -0.001556 0.000834 0.000786 0.000028 0.000000 0.000002 12 C -0.080945 -0.001217 0.003334 0.261582 -0.041849 -0.044509 13 C 0.002655 0.000035 -0.000042 -0.082139 -0.001545 -0.001452 14 H -0.004830 0.001221 0.000098 -0.039563 0.001544 0.001754 15 H -0.000064 -0.000001 0.000000 0.002360 -0.000017 -0.000023 16 H 0.000024 0.000002 0.000000 -0.001498 0.000689 0.000736 7 8 9 10 11 12 1 C 0.253008 -0.083030 -0.039858 0.002361 -0.001556 -0.080945 2 H -0.049421 -0.001458 0.001872 -0.000029 0.000834 -0.001217 3 H -0.046603 -0.001584 0.001655 -0.000022 0.000786 0.003334 4 C -0.081557 0.002701 -0.004650 -0.000064 0.000028 0.261582 5 H 0.003681 -0.000049 0.000100 0.000000 0.000000 -0.041849 6 H -0.001540 0.000045 0.001242 -0.000001 0.000002 -0.044509 7 C 5.302596 0.549393 0.395779 -0.046763 -0.053667 -0.003663 8 C 0.549393 5.195167 -0.033545 0.391596 0.398577 -0.000037 9 H 0.395779 -0.033545 0.444832 -0.001815 0.001838 0.001083 10 H -0.046763 0.391596 -0.001815 0.472106 -0.023167 0.000001 11 H -0.053667 0.398577 0.001838 -0.023167 0.474566 -0.000004 12 C -0.003663 -0.000037 0.001083 0.000001 -0.000004 5.286090 13 C -0.000031 0.000003 0.000084 0.000000 0.000000 0.548633 14 H 0.001075 0.000083 0.000044 0.000005 0.000000 0.396175 15 H 0.000001 0.000000 0.000005 0.000000 0.000000 -0.046889 16 H -0.000004 0.000000 0.000000 0.000000 0.000000 -0.053140 13 14 15 16 1 C 0.002655 -0.004830 -0.000064 0.000024 2 H 0.000035 0.001221 -0.000001 0.000002 3 H -0.000042 0.000098 0.000000 0.000000 4 C -0.082139 -0.039563 0.002360 -0.001498 5 H -0.001545 0.001544 -0.000017 0.000689 6 H -0.001452 0.001754 -0.000023 0.000736 7 C -0.000031 0.001075 0.000001 -0.000004 8 C 0.000003 0.000083 0.000000 0.000000 9 H 0.000084 0.000044 0.000005 0.000000 10 H 0.000000 0.000005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.548633 0.396175 -0.046889 -0.053140 13 C 5.193183 -0.033714 0.391237 0.398278 14 H -0.033714 0.443074 -0.001783 0.001820 15 H 0.391237 -0.001783 0.471861 -0.023070 16 H 0.398278 0.001820 -0.023070 0.472502 Mulliken atomic charges: 1 1 C -0.440204 2 H 0.218474 3 H 0.220852 4 C -0.440086 5 H 0.220549 6 H 0.218470 7 C -0.222286 8 C -0.417863 9 H 0.231334 10 H 0.205792 11 H 0.201763 12 C -0.224647 13 C -0.415187 14 H 0.232996 15 H 0.206382 16 H 0.203660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000877 4 C -0.001067 7 C 0.009048 8 C -0.010308 12 C 0.008348 13 C -0.005144 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.3156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0250 Y= 0.2913 Z= -0.0021 Tot= 0.2924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3387 YY= -38.3121 ZZ= -40.6010 XY= -0.1076 XZ= -1.5892 YZ= -0.0474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7453 YY= 0.7718 ZZ= -1.5171 XY= -0.1076 XZ= -1.5892 YZ= -0.0474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5001 YYY= 0.7031 ZZZ= -0.0053 XYY= 0.0469 XXY= -3.2606 XXZ= 0.0339 XZZ= -0.0520 YZZ= 0.7204 YYZ= -0.0497 XYZ= -4.5311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.3440 YYYY= -179.5651 ZZZZ= -76.3934 XXXY= -0.7766 XXXZ= -23.9889 YYYX= -0.1153 YYYZ= -0.0493 ZZZX= -5.2965 ZZZY= -0.1462 XXYY= -171.0726 XXZZ= -176.9299 YYZZ= -43.8264 XXYZ= -0.0171 YYXZ= 7.0392 ZZXY= -0.0622 N-N= 2.138722726353D+02 E-N=-9.655203434035D+02 KE= 2.307701416055D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003875128 0.018190973 0.001934912 2 1 0.015096296 -0.004464392 -0.014099011 3 1 -0.014910089 -0.015382351 0.002104969 4 6 0.012898364 -0.000251288 0.004886208 5 1 -0.011111833 -0.001620362 -0.018404091 6 1 -0.011894276 -0.000647399 0.017404723 7 6 0.000314486 0.003705324 0.000915705 8 6 -0.005686801 0.002556422 -0.007934767 9 1 -0.001832139 0.016466473 0.006320287 10 1 0.009784234 -0.005210536 0.013269491 11 1 0.000542128 -0.014377975 -0.008229213 12 6 0.006503880 -0.002303615 0.001170271 13 6 -0.006402570 -0.007355836 -0.000442124 14 1 0.013163823 -0.012043654 0.000866854 15 1 0.011169768 0.013189681 0.000670877 16 1 -0.013760143 0.009548534 -0.000435091 ------------------------------------------------------------------- Cartesian Forces: Max 0.018404091 RMS 0.009582396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021268451 RMS 0.008281105 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 128 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04164 Eigenvalues --- 0.04186 0.05231 0.05436 0.08791 0.09018 Eigenvalues --- 0.12530 0.12551 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21952 0.21961 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.49585004D-02 EMin= 2.36824151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06136932 RMS(Int)= 0.00125337 Iteration 2 RMS(Cart)= 0.00175778 RMS(Int)= 0.00031882 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00031881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11110 -0.02077 0.00000 -0.06228 -0.06228 2.04882 R2 2.11109 -0.02127 0.00000 -0.06377 -0.06377 2.04732 R3 2.91018 0.00158 0.00000 0.00526 0.00526 2.91544 R4 2.91018 -0.00470 0.00000 -0.01565 -0.01565 2.89453 R5 2.11110 -0.02110 0.00000 -0.06326 -0.06326 2.04784 R6 2.11109 -0.02087 0.00000 -0.06258 -0.06258 2.04851 R7 2.91018 -0.00873 0.00000 -0.02909 -0.02909 2.88109 R8 2.50562 -0.01650 0.00000 -0.02663 -0.02663 2.47899 R9 2.07542 -0.01662 0.00000 -0.04699 -0.04699 2.02843 R10 2.07542 -0.01712 0.00000 -0.04840 -0.04840 2.02702 R11 2.07542 -0.01628 0.00000 -0.04604 -0.04604 2.02938 R12 2.50562 -0.01657 0.00000 -0.02673 -0.02673 2.47889 R13 2.07542 -0.01694 0.00000 -0.04789 -0.04789 2.02753 R14 2.07542 -0.01711 0.00000 -0.04838 -0.04838 2.02704 R15 2.07542 -0.01646 0.00000 -0.04654 -0.04654 2.02888 A1 1.88832 0.00049 0.00000 -0.01690 -0.01777 1.87056 A2 1.93251 -0.00450 0.00000 -0.02785 -0.02879 1.90373 A3 1.88829 0.00083 0.00000 0.02551 0.02577 1.91406 A4 1.93257 -0.00318 0.00000 -0.02370 -0.02422 1.90835 A5 1.88831 -0.00131 0.00000 0.00414 0.00448 1.89279 A6 1.93230 0.00768 0.00000 0.03936 0.03934 1.97165 A7 1.88829 0.00164 0.00000 0.02379 0.02416 1.91245 A8 1.88831 -0.00054 0.00000 0.01158 0.01164 1.89995 A9 1.93230 0.00720 0.00000 0.03633 0.03625 1.96855 A10 1.88832 -0.00030 0.00000 -0.01863 -0.01939 1.86893 A11 1.93251 -0.00526 0.00000 -0.03716 -0.03784 1.89467 A12 1.93257 -0.00270 0.00000 -0.01517 -0.01587 1.91670 A13 2.14180 0.00634 0.00000 0.02700 0.02698 2.16878 A14 1.99956 0.00321 0.00000 0.02295 0.02294 2.02249 A15 2.14183 -0.00955 0.00000 -0.04994 -0.04996 2.09188 A16 2.14180 -0.00120 0.00000 -0.00687 -0.00687 2.13493 A17 2.14183 -0.00261 0.00000 -0.01490 -0.01490 2.12693 A18 1.99956 0.00381 0.00000 0.02177 0.02177 2.02132 A19 2.14180 0.00621 0.00000 0.02644 0.02643 2.16822 A20 1.99956 0.00274 0.00000 0.02017 0.02016 2.01972 A21 2.14183 -0.00895 0.00000 -0.04661 -0.04662 2.09521 A22 2.14180 -0.00130 0.00000 -0.00741 -0.00741 2.13438 A23 2.14183 -0.00259 0.00000 -0.01478 -0.01478 2.12705 A24 1.99956 0.00388 0.00000 0.02220 0.02220 2.02175 D1 -1.08498 0.00232 0.00000 -0.00181 -0.00245 -1.08744 D2 -3.12695 0.00209 0.00000 0.00124 0.00093 -3.12601 D3 1.03558 0.00133 0.00000 -0.00992 -0.01032 1.02526 D4 1.00954 -0.00211 0.00000 -0.05679 -0.05660 0.95294 D5 -1.03243 -0.00234 0.00000 -0.05375 -0.05321 -1.08564 D6 3.13010 -0.00310 0.00000 -0.06491 -0.06447 3.06564 D7 3.10390 -0.00081 0.00000 -0.04134 -0.04148 3.06242 D8 1.06194 -0.00104 0.00000 -0.03829 -0.03809 1.02385 D9 -1.05872 -0.00180 0.00000 -0.04946 -0.04935 -1.10806 D10 1.02103 0.00000 0.00000 -0.01846 -0.01876 1.00228 D11 -2.12054 -0.00028 0.00000 -0.02786 -0.02833 -2.14887 D12 -1.02093 -0.00032 0.00000 -0.01439 -0.01414 -1.03507 D13 2.12068 -0.00060 0.00000 -0.02380 -0.02372 2.09697 D14 -3.14158 -0.00028 0.00000 -0.01209 -0.01180 3.12980 D15 0.00003 -0.00056 0.00000 -0.02150 -0.02137 -0.02134 D16 3.14139 -0.00055 0.00000 -0.01523 -0.01499 3.12640 D17 -0.00018 -0.00082 0.00000 -0.02428 -0.02418 -0.02437 D18 -1.04750 0.00277 0.00000 0.01406 0.01350 -1.03400 D19 2.09412 0.00251 0.00000 0.00501 0.00431 2.09842 D20 1.04702 -0.00283 0.00000 -0.04362 -0.04308 1.00394 D21 -2.09455 -0.00310 0.00000 -0.05266 -0.05228 -2.14682 D22 -3.14157 -0.00038 0.00000 -0.01013 -0.01001 3.13161 D23 0.00003 -0.00034 0.00000 -0.00925 -0.00913 -0.00910 D24 0.00000 -0.00008 0.00000 0.00004 -0.00008 -0.00008 D25 -3.14159 -0.00004 0.00000 0.00092 0.00080 -3.14079 D26 -3.14157 -0.00037 0.00000 -0.00979 -0.00969 3.13193 D27 0.00003 -0.00033 0.00000 -0.00890 -0.00879 -0.00876 D28 0.00000 -0.00008 0.00000 -0.00001 -0.00012 -0.00012 D29 -3.14159 -0.00004 0.00000 0.00088 0.00078 -3.14081 Item Value Threshold Converged? Maximum Force 0.021268 0.000450 NO RMS Force 0.008281 0.000300 NO Maximum Displacement 0.225596 0.001800 NO RMS Displacement 0.060735 0.001200 NO Predicted change in Energy=-8.004302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945296 -1.433306 -0.023934 2 1 0 -1.572362 -1.284122 0.847844 3 1 0 -0.118029 -0.738142 0.054287 4 6 0 -0.402081 -2.877254 -0.013161 5 1 0 0.213957 -3.026869 0.865731 6 1 0 0.236859 -3.017718 -0.877531 7 6 0 -1.738203 -1.102473 -1.292006 8 6 0 -2.307990 0.055828 -1.525607 9 1 0 -1.806019 -1.887926 -2.020463 10 1 0 -2.849063 0.256880 -2.429712 11 1 0 -2.259782 0.863917 -0.819963 12 6 0 -1.509698 -3.924920 -0.013392 13 6 0 -1.300519 -5.219880 -0.021698 14 1 0 -2.512121 -3.542756 0.002707 15 1 0 -2.104209 -5.930238 -0.012821 16 1 0 -0.310101 -5.634046 -0.037040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084189 0.000000 3 H 1.083394 1.744395 0.000000 4 C 1.542784 2.156143 2.158943 0.000000 5 H 2.162132 2.495680 2.450903 1.083669 0.000000 6 H 2.153249 3.042294 2.488111 1.084025 1.743437 7 C 1.531717 2.153940 2.137804 2.563301 3.488561 8 C 2.515845 2.823098 2.814673 3.810899 4.645614 9 H 2.221182 2.940470 2.911340 2.641794 3.702379 10 H 3.502688 3.840186 3.823463 4.652981 5.570013 11 H 2.763832 2.805031 2.813896 4.254215 4.909090 12 C 2.554760 2.778393 3.478056 1.524605 2.133153 13 C 3.803200 4.039825 4.635734 2.509016 2.808997 14 H 2.627818 2.588210 3.687844 2.212558 2.905590 15 H 4.643877 4.754997 5.559431 3.495419 3.817761 16 H 4.248513 4.614993 4.900521 2.758430 2.808382 6 7 8 9 10 6 H 0.000000 7 C 2.782234 0.000000 8 C 4.042641 1.311826 0.000000 9 H 2.599245 1.073399 2.067616 0.000000 10 H 4.759745 2.091943 1.072655 2.419839 0.000000 11 H 4.615585 2.088435 1.073902 3.036403 1.818526 12 C 2.149468 3.106972 4.332484 2.874976 5.011981 13 C 2.818776 4.331084 5.577619 3.918228 6.179921 14 H 2.933833 2.868835 3.914999 2.707445 4.524094 15 H 3.835504 5.007753 6.177624 4.523254 6.684056 16 H 2.801921 4.914221 6.211446 4.495014 6.846475 11 12 13 14 15 11 H 0.000000 12 C 4.913873 0.000000 13 C 6.210475 1.311772 0.000000 14 H 4.489903 1.072921 2.069135 0.000000 15 H 6.843700 2.091589 1.072662 2.422128 0.000000 16 H 6.829184 2.088230 1.073637 3.037098 1.818553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728055 0.858488 0.244989 2 1 0 -0.738215 0.867924 1.329088 3 1 0 -1.217244 1.766192 -0.087442 4 6 0 0.734670 0.857308 -0.245539 5 1 0 1.227862 1.765305 0.081023 6 1 0 0.740738 0.863846 -1.329527 7 6 0 -1.531329 -0.340720 -0.267661 8 6 0 -2.790586 -0.565040 0.023611 9 1 0 -1.002956 -1.017864 -0.911464 10 1 0 -3.326131 -1.411375 -0.360442 11 1 0 -3.350113 0.091350 0.663414 12 6 0 1.529009 -0.338134 0.268624 13 6 0 2.786833 -0.569039 -0.023451 14 1 0 0.995759 -1.008387 0.914818 15 1 0 3.318639 -1.416573 0.363166 16 1 0 3.348406 0.082403 -0.666068 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7879960 1.5979897 1.4491987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7524878938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685620391 A.U. after 11 cycles Convg = 0.8777D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002726588 0.000665986 -0.003605285 2 1 -0.000963837 0.000348176 0.000576725 3 1 0.001660549 -0.000079278 0.000840971 4 6 -0.002114061 -0.000653298 -0.001213878 5 1 0.000886761 0.001739286 0.001034672 6 1 0.000543766 -0.000805457 -0.001107137 7 6 0.005067715 -0.006165659 0.006007013 8 6 -0.002445163 0.004733169 -0.000477902 9 1 -0.000135606 -0.001312095 -0.001630513 10 1 0.000016140 -0.000900078 -0.000816867 11 1 0.000028190 0.000867407 0.000976388 12 6 0.002089780 0.007003171 -0.000416710 13 6 0.000304852 -0.005392194 -0.000316837 14 1 -0.002584589 -0.000010652 0.000196630 15 1 -0.001044766 0.000394204 0.000093569 16 1 0.001416858 -0.000432690 -0.000140840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003171 RMS 0.002363653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005471332 RMS 0.001465310 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.13D-03 DEPred=-8.00D-03 R= 8.91D-01 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.0970D-01 Trust test= 8.91D-01 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01421 0.01425 Eigenvalues --- 0.03068 0.03069 0.03069 0.03069 0.03908 Eigenvalues --- 0.03919 0.05288 0.05349 0.09219 0.09343 Eigenvalues --- 0.12803 0.12875 0.15664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.21787 0.21964 Eigenvalues --- 0.22000 0.22442 0.27610 0.28519 0.28578 Eigenvalues --- 0.31853 0.31855 0.31856 0.32422 0.33768 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.36166 Eigenvalues --- 0.60481 0.63205 RFO step: Lambda=-6.41108555D-04 EMin= 2.36698286D-03 Quartic linear search produced a step of -0.05849. Iteration 1 RMS(Cart)= 0.06386897 RMS(Int)= 0.00197019 Iteration 2 RMS(Cart)= 0.00288968 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00002190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 0.00107 0.00364 -0.00120 0.00244 2.05126 R2 2.04732 0.00128 0.00373 -0.00069 0.00304 2.05036 R3 2.91544 -0.00191 -0.00031 -0.00592 -0.00623 2.90921 R4 2.89453 -0.00527 0.00092 -0.01843 -0.01752 2.87701 R5 2.04784 0.00110 0.00370 -0.00117 0.00253 2.05037 R6 2.04851 0.00131 0.00366 -0.00052 0.00314 2.05165 R7 2.88109 -0.00121 0.00170 -0.00601 -0.00431 2.87678 R8 2.47899 0.00525 0.00156 0.00635 0.00791 2.48690 R9 2.02843 0.00208 0.00275 0.00248 0.00523 2.03366 R10 2.02702 0.00051 0.00283 -0.00195 0.00088 2.02791 R11 2.02938 0.00130 0.00269 0.00039 0.00308 2.03246 R12 2.47889 0.00547 0.00156 0.00669 0.00825 2.48714 R13 2.02753 0.00241 0.00280 0.00336 0.00616 2.03368 R14 2.02704 0.00052 0.00283 -0.00192 0.00091 2.02795 R15 2.02888 0.00148 0.00272 0.00085 0.00357 2.03245 A1 1.87056 -0.00031 0.00104 0.00107 0.00214 1.87270 A2 1.90373 0.00114 0.00168 0.00100 0.00272 1.90645 A3 1.91406 0.00048 -0.00151 0.00147 -0.00008 1.91398 A4 1.90835 -0.00011 0.00142 -0.00511 -0.00362 1.90473 A5 1.89279 0.00189 -0.00026 0.01304 0.01274 1.90553 A6 1.97165 -0.00297 -0.00230 -0.01089 -0.01319 1.95845 A7 1.91245 -0.00106 -0.00141 -0.00879 -0.01020 1.90225 A8 1.89995 0.00113 -0.00068 0.00629 0.00561 1.90556 A9 1.96855 -0.00174 -0.00212 -0.00564 -0.00776 1.96079 A10 1.86893 -0.00007 0.00113 0.00124 0.00241 1.87134 A11 1.89467 0.00186 0.00221 0.00971 0.01192 1.90659 A12 1.91670 -0.00006 0.00093 -0.00255 -0.00158 1.91512 A13 2.16878 0.00028 -0.00158 0.00314 0.00156 2.17034 A14 2.02249 0.00012 -0.00134 0.00267 0.00133 2.02382 A15 2.09188 -0.00040 0.00292 -0.00579 -0.00287 2.08901 A16 2.13493 -0.00140 0.00040 -0.00873 -0.00833 2.12661 A17 2.12693 0.00058 0.00087 0.00227 0.00314 2.13007 A18 2.02132 0.00083 -0.00127 0.00646 0.00518 2.02651 A19 2.16822 0.00083 -0.00155 0.00545 0.00391 2.17213 A20 2.01972 0.00053 -0.00118 0.00527 0.00410 2.02381 A21 2.09521 -0.00136 0.00273 -0.01071 -0.00799 2.08722 A22 2.13438 -0.00124 0.00043 -0.00778 -0.00735 2.12703 A23 2.12705 0.00047 0.00086 0.00164 0.00250 2.12955 A24 2.02175 0.00077 -0.00130 0.00615 0.00485 2.02660 D1 -1.08744 -0.00054 0.00014 -0.05702 -0.05686 -1.14430 D2 -3.12601 -0.00051 -0.00005 -0.05716 -0.05719 3.09998 D3 1.02526 -0.00007 0.00060 -0.05462 -0.05397 0.97129 D4 0.95294 -0.00033 0.00331 -0.05806 -0.05480 0.89814 D5 -1.08564 -0.00030 0.00311 -0.05819 -0.05513 -1.14076 D6 3.06564 0.00014 0.00377 -0.05565 -0.05190 3.01373 D7 3.06242 0.00003 0.00243 -0.05227 -0.04985 3.01258 D8 1.02385 0.00006 0.00223 -0.05240 -0.05018 0.97367 D9 -1.10806 0.00050 0.00289 -0.04986 -0.04695 -1.15502 D10 1.00228 0.00016 0.00110 -0.07053 -0.06941 0.93287 D11 -2.14887 0.00022 0.00166 -0.06852 -0.06683 -2.21569 D12 -1.03507 -0.00080 0.00083 -0.08003 -0.07926 -1.11433 D13 2.09697 -0.00074 0.00139 -0.07802 -0.07667 2.02029 D14 3.12980 -0.00006 0.00069 -0.07563 -0.07493 3.05488 D15 -0.02134 0.00000 0.00125 -0.07362 -0.07234 -0.09369 D16 3.12640 0.00024 0.00088 -0.07054 -0.06965 3.05675 D17 -0.02437 0.00029 0.00141 -0.06908 -0.06764 -0.09201 D18 -1.03400 -0.00093 -0.00079 -0.07855 -0.07934 -1.11334 D19 2.09842 -0.00088 -0.00025 -0.07709 -0.07733 2.02110 D20 1.00394 0.00002 0.00252 -0.07293 -0.07044 0.93350 D21 -2.14682 0.00007 0.00306 -0.07147 -0.06842 -2.21525 D22 3.13161 -0.00003 0.00059 -0.00134 -0.00076 3.13084 D23 -0.00910 -0.00007 0.00053 -0.00235 -0.00183 -0.01093 D24 -0.00008 -0.00009 0.00000 -0.00348 -0.00346 -0.00354 D25 -3.14079 -0.00013 -0.00005 -0.00449 -0.00452 3.13787 D26 3.13193 -0.00004 0.00057 -0.00173 -0.00118 3.13075 D27 -0.00876 -0.00007 0.00051 -0.00273 -0.00223 -0.01099 D28 -0.00012 -0.00009 0.00001 -0.00334 -0.00332 -0.00344 D29 -3.14081 -0.00013 -0.00005 -0.00434 -0.00437 3.13800 Item Value Threshold Converged? Maximum Force 0.005471 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.242818 0.001800 NO RMS Displacement 0.064800 0.001200 NO Predicted change in Energy=-3.581685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932576 -1.427706 -0.021117 2 1 0 -1.584987 -1.280803 0.833897 3 1 0 -0.101939 -0.737703 0.084573 4 6 0 -0.395161 -2.870274 -0.006968 5 1 0 0.241006 -3.001554 0.862114 6 1 0 0.223361 -3.029123 -0.884986 7 6 0 -1.688543 -1.107731 -1.303293 8 6 0 -2.325967 0.021589 -1.527375 9 1 0 -1.677525 -1.872836 -2.060013 10 1 0 -2.838541 0.208742 -2.451405 11 1 0 -2.364161 0.809981 -0.796793 12 6 0 -1.512345 -3.903771 0.028422 13 6 0 -1.325990 -5.204534 -0.045800 14 1 0 -2.510839 -3.514823 0.127881 15 1 0 -2.144616 -5.897343 -0.006957 16 1 0 -0.345836 -5.635140 -0.148934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085481 0.000000 3 H 1.085003 1.748107 0.000000 4 C 1.539486 2.156190 2.154580 0.000000 5 H 2.152763 2.509189 2.418099 1.085009 0.000000 6 H 2.155689 3.046523 2.509277 1.085688 1.747406 7 C 1.522447 2.146685 2.140188 2.541624 3.463915 8 C 2.512132 2.796584 2.849772 3.795066 4.630162 9 H 2.215894 2.955297 2.893139 2.618079 3.673362 10 H 3.495277 3.818816 3.849147 4.628793 5.546983 11 H 2.767373 2.763628 2.879198 4.247948 4.905778 12 C 2.543518 2.744818 3.466466 1.522324 2.140859 13 C 3.797343 4.029468 4.633344 2.513309 2.851825 14 H 2.620911 2.519228 3.676558 2.215790 2.893993 15 H 4.631079 4.725744 5.550026 3.496247 3.851243 16 H 4.250071 4.632678 4.909063 2.768948 2.881385 6 7 8 9 10 6 H 0.000000 7 C 2.742646 0.000000 8 C 4.027230 1.316012 0.000000 9 H 2.516159 1.076166 2.071963 0.000000 10 H 4.723630 2.091353 1.073122 2.415391 0.000000 11 H 4.630525 2.095380 1.075532 3.043797 1.823257 12 C 2.147557 3.101991 4.300109 2.917797 4.982078 13 C 2.799488 4.300759 5.523349 3.909071 6.113780 14 H 2.955953 2.918651 3.908998 2.859618 4.541480 15 H 3.821640 4.982858 6.113781 4.542011 6.613708 16 H 2.767143 4.861362 6.149765 4.424991 6.757656 11 12 13 14 15 11 H 0.000000 12 C 4.860661 0.000000 13 C 6.149486 1.316139 0.000000 14 H 4.424982 1.076180 2.071027 0.000000 15 H 6.757235 2.091733 1.073145 2.414270 0.000000 16 H 6.784758 2.095195 1.075528 3.042961 1.823326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730650 0.867205 0.244502 2 1 0 -0.744470 0.844938 1.329667 3 1 0 -1.208965 1.790483 -0.065347 4 6 0 0.729223 0.866538 -0.244156 5 1 0 1.205597 1.790924 0.065397 6 1 0 0.742044 0.846152 -1.329577 7 6 0 -1.521093 -0.313530 -0.302224 8 6 0 -2.760864 -0.597529 0.035709 9 1 0 -1.007157 -0.934944 -1.014858 10 1 0 -3.283885 -1.435958 -0.382711 11 1 0 -3.308790 -0.004473 0.746224 12 6 0 1.521609 -0.313294 0.301362 13 6 0 2.762028 -0.596605 -0.035263 14 1 0 1.008708 -0.936306 1.013368 15 1 0 3.285326 -1.434879 0.383182 16 1 0 3.310078 -0.002651 -0.744927 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4532566 1.6199035 1.4688921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0232699502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686047733 A.U. after 12 cycles Convg = 0.2038D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659830 0.000347599 -0.002002712 2 1 0.000359189 0.000357369 0.000288882 3 1 0.000323502 0.000061547 -0.000012361 4 6 -0.000757242 -0.001023756 0.000770318 5 1 0.000069592 -0.000235922 0.000362723 6 1 0.000317455 -0.000125274 0.000318373 7 6 0.000070500 0.000355743 0.001451779 8 6 -0.000663575 -0.000001479 -0.000226134 9 1 0.000186319 0.000328905 -0.000253292 10 1 0.000051354 -0.000137150 -0.000272904 11 1 0.000062488 -0.000274259 0.000056318 12 6 0.000975545 0.000278178 -0.000428466 13 6 0.000014031 -0.000155600 -0.000479567 14 1 0.000003095 -0.000114008 0.000367994 15 1 -0.000281840 0.000129284 0.000121438 16 1 -0.000070581 0.000208823 -0.000062388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002712 RMS 0.000511032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001076102 RMS 0.000318694 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-04 DEPred=-3.58D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 8.4853D-01 9.0344D-01 Trust test= 1.19D+00 RLast= 3.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00237 0.00360 0.01416 0.01418 Eigenvalues --- 0.03054 0.03069 0.03069 0.03069 0.03959 Eigenvalues --- 0.03990 0.05313 0.05415 0.09078 0.09352 Eigenvalues --- 0.12726 0.13186 0.15242 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16165 0.21075 0.21975 Eigenvalues --- 0.22012 0.23099 0.27403 0.28526 0.30096 Eigenvalues --- 0.31853 0.31855 0.31906 0.32412 0.33834 Eigenvalues --- 0.33875 0.33875 0.33875 0.33929 0.37270 Eigenvalues --- 0.60479 0.66917 RFO step: Lambda=-7.07928116D-04 EMin= 1.03477330D-03 Quartic linear search produced a step of 0.35516. Iteration 1 RMS(Cart)= 0.13687535 RMS(Int)= 0.00593136 Iteration 2 RMS(Cart)= 0.00938071 RMS(Int)= 0.00002892 Iteration 3 RMS(Cart)= 0.00002260 RMS(Int)= 0.00001891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 0.00006 0.00087 -0.00103 -0.00016 2.05111 R2 2.05036 0.00029 0.00108 0.00019 0.00127 2.05163 R3 2.90921 0.00108 -0.00221 0.00042 -0.00179 2.90742 R4 2.87701 -0.00043 -0.00622 -0.01503 -0.02125 2.85576 R5 2.05037 0.00036 0.00090 0.00014 0.00104 2.05141 R6 2.05165 -0.00006 0.00112 -0.00100 0.00012 2.05177 R7 2.87678 -0.00072 -0.00153 -0.00751 -0.00904 2.86773 R8 2.48690 -0.00001 0.00281 0.00431 0.00712 2.49402 R9 2.03366 -0.00005 0.00186 0.00126 0.00312 2.03678 R10 2.02791 0.00019 0.00031 -0.00103 -0.00071 2.02719 R11 2.03246 -0.00017 0.00109 -0.00062 0.00048 2.03294 R12 2.48714 -0.00020 0.00293 0.00417 0.00710 2.49424 R13 2.03368 -0.00001 0.00219 0.00204 0.00422 2.03791 R14 2.02795 0.00014 0.00032 -0.00119 -0.00086 2.02709 R15 2.03245 -0.00014 0.00127 -0.00021 0.00106 2.03352 A1 1.87270 -0.00009 0.00076 -0.00258 -0.00186 1.87083 A2 1.90645 -0.00020 0.00097 -0.00287 -0.00194 1.90451 A3 1.91398 -0.00009 -0.00003 -0.00070 -0.00079 1.91319 A4 1.90473 -0.00001 -0.00129 -0.00171 -0.00295 1.90179 A5 1.90553 0.00009 0.00452 0.01303 0.01755 1.92308 A6 1.95845 0.00029 -0.00469 -0.00507 -0.00976 1.94869 A7 1.90225 0.00044 -0.00362 0.00044 -0.00315 1.89910 A8 1.90556 -0.00001 0.00199 0.00210 0.00406 1.90962 A9 1.96079 -0.00031 -0.00276 -0.00521 -0.00797 1.95282 A10 1.87134 -0.00016 0.00086 -0.00105 -0.00019 1.87116 A11 1.90659 0.00005 0.00423 0.00906 0.01329 1.91988 A12 1.91512 0.00000 -0.00056 -0.00513 -0.00570 1.90942 A13 2.17034 0.00099 0.00055 0.00785 0.00840 2.17874 A14 2.02382 -0.00025 0.00047 0.00114 0.00161 2.02542 A15 2.08901 -0.00073 -0.00102 -0.00897 -0.00999 2.07902 A16 2.12661 -0.00016 -0.00296 -0.00743 -0.01039 2.11622 A17 2.13007 -0.00015 0.00112 0.00041 0.00153 2.13160 A18 2.02651 0.00030 0.00184 0.00702 0.00886 2.03537 A19 2.17213 0.00057 0.00139 0.00718 0.00856 2.18069 A20 2.02381 -0.00019 0.00145 0.00304 0.00449 2.02830 A21 2.08722 -0.00038 -0.00284 -0.01020 -0.01304 2.07418 A22 2.12703 -0.00028 -0.00261 -0.00770 -0.01031 2.11672 A23 2.12955 -0.00002 0.00089 0.00088 0.00177 2.13133 A24 2.02660 0.00031 0.00172 0.00681 0.00853 2.03513 D1 -1.14430 0.00021 -0.02019 0.04457 0.02437 -1.11993 D2 3.09998 0.00016 -0.02031 0.04440 0.02410 3.12408 D3 0.97129 0.00037 -0.01917 0.05292 0.03377 1.00507 D4 0.89814 -0.00002 -0.01946 0.03886 0.01938 0.91752 D5 -1.14076 -0.00007 -0.01958 0.03869 0.01911 -1.12166 D6 3.01373 0.00014 -0.01843 0.04721 0.02878 3.04252 D7 3.01258 0.00027 -0.01770 0.05082 0.03310 3.04568 D8 0.97367 0.00022 -0.01782 0.05065 0.03283 1.00650 D9 -1.15502 0.00043 -0.01668 0.05917 0.04251 -1.11251 D10 0.93287 -0.00030 -0.02465 -0.15160 -0.17625 0.75662 D11 -2.21569 -0.00028 -0.02373 -0.14924 -0.17296 -2.38866 D12 -1.11433 -0.00018 -0.02815 -0.15565 -0.18385 -1.29818 D13 2.02029 -0.00017 -0.02723 -0.15330 -0.18056 1.83973 D14 3.05488 -0.00042 -0.02661 -0.15913 -0.18571 2.86916 D15 -0.09369 -0.00041 -0.02569 -0.15677 -0.18243 -0.27611 D16 3.05675 -0.00051 -0.02474 -0.15690 -0.18161 2.87513 D17 -0.09201 -0.00049 -0.02402 -0.15435 -0.17833 -0.27034 D18 -1.11334 -0.00012 -0.02818 -0.15350 -0.18170 -1.29504 D19 2.02110 -0.00010 -0.02746 -0.15095 -0.17842 1.84267 D20 0.93350 -0.00028 -0.02502 -0.15245 -0.17749 0.75601 D21 -2.21525 -0.00026 -0.02430 -0.14990 -0.17422 -2.38946 D22 3.13084 -0.00007 -0.00027 -0.00357 -0.00385 3.12699 D23 -0.01093 -0.00006 -0.00065 -0.00375 -0.00440 -0.01534 D24 -0.00354 -0.00009 -0.00123 -0.00605 -0.00727 -0.01081 D25 3.13787 -0.00007 -0.00161 -0.00623 -0.00783 3.13004 D26 3.13075 -0.00007 -0.00042 -0.00348 -0.00391 3.12684 D27 -0.01099 -0.00006 -0.00079 -0.00371 -0.00452 -0.01551 D28 -0.00344 -0.00009 -0.00118 -0.00617 -0.00734 -0.01078 D29 3.13800 -0.00008 -0.00155 -0.00640 -0.00794 3.13006 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.429815 0.001800 NO RMS Displacement 0.138791 0.001200 NO Predicted change in Energy=-4.939767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864098 -1.401381 -0.022089 2 1 0 -1.513594 -1.203060 0.824618 3 1 0 -0.013865 -0.731496 0.061871 4 6 0 -0.365111 -2.854709 0.055054 5 1 0 0.245473 -2.968363 0.945393 6 1 0 0.271099 -3.063677 -0.799596 7 6 0 -1.611889 -1.136130 -1.308238 8 6 0 -2.393403 -0.094912 -1.524851 9 1 0 -1.478163 -1.863655 -2.092149 10 1 0 -2.887420 0.043707 -2.466930 11 1 0 -2.569365 0.654587 -0.773450 12 6 0 -1.513453 -3.846400 0.083116 13 6 0 -1.398713 -5.142437 -0.138789 14 1 0 -2.487511 -3.441088 0.306525 15 1 0 -2.250091 -5.793223 -0.090860 16 1 0 -0.454556 -5.600790 -0.376382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085398 0.000000 3 H 1.085675 1.747381 0.000000 4 C 1.538538 2.153877 2.152081 0.000000 5 H 2.150023 2.495035 2.418975 1.085557 0.000000 6 H 2.157874 3.047146 2.502479 1.085752 1.747778 7 C 1.511202 2.136169 2.143504 2.523199 3.447568 8 C 2.510763 2.742638 2.930039 3.771810 4.617629 9 H 2.208149 2.990848 2.840027 2.613724 3.663054 10 H 3.487027 3.778375 3.905521 4.596005 5.525535 11 H 2.774794 2.668206 3.024824 4.226146 4.899336 12 C 2.531965 2.745372 3.457144 1.517540 2.146694 13 C 3.780864 4.057098 4.627578 2.517858 2.933497 14 H 2.627520 2.495136 3.677046 2.216226 2.846195 15 H 4.605863 4.738156 5.535803 3.494181 3.909155 16 H 4.234180 4.680170 4.908798 2.781204 3.027673 6 7 8 9 10 6 H 0.000000 7 C 2.742226 0.000000 8 C 4.054521 1.319781 0.000000 9 H 2.484083 1.077817 2.070735 0.000000 10 H 4.734140 2.088435 1.072744 2.400936 0.000000 11 H 4.679146 2.099863 1.075785 3.044869 1.828171 12 C 2.139267 3.048133 4.175348 2.943518 4.850098 13 C 2.747032 4.178942 5.328048 3.817374 5.876443 14 H 2.995976 2.947372 3.815716 3.043142 4.471663 15 H 3.782740 4.855700 5.877722 4.476889 6.334165 16 H 2.672569 4.705418 5.949185 4.237665 6.492269 11 12 13 14 15 11 H 0.000000 12 C 4.701864 0.000000 13 C 5.948000 1.319894 0.000000 14 H 4.236460 1.078414 2.068423 0.000000 15 H 6.491695 2.088785 1.072689 2.397253 0.000000 16 H 6.615120 2.100069 1.076091 3.043613 1.828251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744325 0.923240 0.209327 2 1 0 -0.808724 0.911882 1.292754 3 1 0 -1.207028 1.844906 -0.129977 4 6 0 0.736671 0.924320 -0.207508 5 1 0 1.197006 1.844551 0.138469 6 1 0 0.806628 0.917731 -1.290984 7 6 0 -1.481610 -0.268964 -0.355289 8 6 0 -2.660778 -0.691952 0.060002 9 1 0 -0.988850 -0.793731 -1.157472 10 1 0 -3.138930 -1.539201 -0.392015 11 1 0 -3.190635 -0.211295 0.863453 12 6 0 1.483057 -0.272142 0.353129 13 6 0 2.665908 -0.686890 -0.060354 14 1 0 0.993768 -0.807616 1.151152 15 1 0 3.147013 -1.534304 0.388078 16 1 0 3.196208 -0.198594 -0.859303 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3766447 1.7140720 1.5260795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8926044436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686910873 A.U. after 13 cycles Convg = 0.2321D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746140 -0.001058564 0.001753292 2 1 0.000633945 0.000804874 0.000525240 3 1 0.000014028 0.000435504 -0.001370819 4 6 0.000160961 -0.001067191 0.000392052 5 1 -0.000769138 -0.001160800 0.000715471 6 1 0.000782678 0.000317148 0.000684955 7 6 -0.004685335 0.005482523 -0.004570173 8 6 0.002441089 -0.004426429 0.000948334 9 1 0.000936350 0.001151599 0.000734236 10 1 -0.000547440 0.000835825 -0.000060712 11 1 -0.000003141 -0.000421293 -0.000461161 12 6 -0.001562561 -0.005884850 -0.000098695 13 6 0.000449460 0.005344683 0.000041265 14 1 0.002039859 0.000312026 0.000786652 15 1 0.000142033 -0.000882819 -0.000130709 16 1 -0.000778927 0.000217763 0.000110772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884850 RMS 0.001983225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004614925 RMS 0.001253017 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.63D-04 DEPred=-4.94D-04 R= 1.75D+00 SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.4270D+00 1.8903D+00 Trust test= 1.75D+00 RLast= 6.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17635 0.00033 0.00237 0.00481 0.01405 Eigenvalues --- 0.01433 0.03064 0.03069 0.03069 0.03075 Eigenvalues --- 0.04032 0.05208 0.05354 0.05506 0.09241 Eigenvalues --- 0.09412 0.12685 0.13557 0.15995 0.16000 Eigenvalues --- 0.16000 0.16004 0.16126 0.18496 0.21961 Eigenvalues --- 0.22005 0.22613 0.25365 0.28519 0.28582 Eigenvalues --- 0.31852 0.31855 0.31869 0.32399 0.33662 Eigenvalues --- 0.33873 0.33875 0.33875 0.33883 0.35488 Eigenvalues --- 0.54075 0.60493 RFO step: Lambda=-1.76767049D-01 EMin=-1.76352167D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.14D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.41D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.24594534 RMS(Int)= 0.01923183 Iteration 2 RMS(Cart)= 0.02203727 RMS(Int)= 0.00175190 Iteration 3 RMS(Cart)= 0.00037586 RMS(Int)= 0.00171926 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00171926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05111 0.00018 0.00000 0.02215 0.02215 2.07326 R2 2.05163 0.00017 0.00000 0.00573 0.00573 2.05736 R3 2.90742 0.00292 0.00000 0.07248 0.07248 2.97990 R4 2.85576 0.00428 0.00000 0.26583 0.26583 3.12159 R5 2.05141 0.00028 0.00000 0.00474 0.00474 2.05614 R6 2.05177 -0.00014 0.00000 0.01493 0.01493 2.06670 R7 2.86773 0.00038 0.00000 0.08168 0.08168 2.94941 R8 2.49402 -0.00435 0.00000 -0.12988 -0.12988 2.36415 R9 2.03678 -0.00120 0.00000 -0.04065 -0.04065 1.99613 R10 2.02719 0.00041 0.00000 0.01988 0.01988 2.04707 R11 2.03294 -0.00062 0.00000 -0.00533 -0.00533 2.02761 R12 2.49424 -0.00461 0.00000 -0.12889 -0.12889 2.36535 R13 2.03791 -0.00156 0.00000 -0.06159 -0.06159 1.97632 R14 2.02709 0.00042 0.00000 0.02385 0.02385 2.05094 R15 2.03352 -0.00080 0.00000 -0.01594 -0.01594 2.01758 A1 1.87083 0.00027 0.00000 0.02158 0.01902 1.88986 A2 1.90451 -0.00095 0.00000 -0.01879 -0.02153 1.88299 A3 1.91319 -0.00036 0.00000 0.00104 -0.00298 1.91020 A4 1.90179 0.00009 0.00000 0.02067 0.02647 1.92825 A5 1.92308 -0.00190 0.00000 -0.16746 -0.16756 1.75552 A6 1.94869 0.00275 0.00000 0.13930 0.13876 2.08745 A7 1.89910 0.00094 0.00000 0.02276 0.02574 1.92485 A8 1.90962 -0.00103 0.00000 -0.06318 -0.06622 1.84340 A9 1.95282 0.00128 0.00000 0.10344 0.10298 2.05580 A10 1.87116 0.00005 0.00000 0.01545 0.01637 1.88753 A11 1.91988 -0.00165 0.00000 -0.13424 -0.13338 1.78650 A12 1.90942 0.00035 0.00000 0.05178 0.05200 1.96142 A13 2.17874 0.00014 0.00000 -0.08888 -0.08892 2.08982 A14 2.02542 -0.00048 0.00000 -0.02020 -0.02023 2.00520 A15 2.07902 0.00034 0.00000 0.10904 0.10900 2.18802 A16 2.11622 0.00117 0.00000 0.10476 0.10475 2.22097 A17 2.13160 -0.00050 0.00000 -0.01762 -0.01762 2.11398 A18 2.03537 -0.00067 0.00000 -0.08715 -0.08715 1.94821 A19 2.18069 -0.00064 0.00000 -0.09918 -0.09922 2.08148 A20 2.02830 -0.00086 0.00000 -0.05644 -0.05646 1.97184 A21 2.07418 0.00151 0.00000 0.15557 0.15552 2.22970 A22 2.11672 0.00098 0.00000 0.10442 0.10442 2.22114 A23 2.13133 -0.00034 0.00000 -0.01927 -0.01927 2.11205 A24 2.03513 -0.00064 0.00000 -0.08516 -0.08516 1.94997 D1 -1.11993 0.00065 0.00000 0.02844 0.02850 -1.09142 D2 3.12408 0.00063 0.00000 0.03239 0.03222 -3.12689 D3 1.00507 0.00006 0.00000 -0.05774 -0.05588 0.94919 D4 0.91752 0.00049 0.00000 0.05537 0.05385 0.97137 D5 -1.12166 0.00047 0.00000 0.05932 0.05757 -1.06409 D6 3.04252 -0.00011 0.00000 -0.03081 -0.03053 3.01199 D7 3.04568 -0.00004 0.00000 -0.05036 -0.05047 2.99520 D8 1.00650 -0.00006 0.00000 -0.04641 -0.04676 0.95974 D9 -1.11251 -0.00063 0.00000 -0.13655 -0.13485 -1.24736 D10 0.75662 -0.00102 0.00000 -0.07180 -0.07130 0.68532 D11 -2.38866 -0.00111 0.00000 -0.08602 -0.08501 -2.47366 D12 -1.29818 0.00000 0.00000 0.00102 -0.00359 -1.30177 D13 1.83973 -0.00009 0.00000 -0.01320 -0.01730 1.82243 D14 2.86916 -0.00065 0.00000 -0.00354 -0.00018 2.86898 D15 -0.27611 -0.00075 0.00000 -0.01775 -0.01389 -0.29001 D16 2.87513 -0.00092 0.00000 -0.01599 -0.01300 2.86213 D17 -0.27034 -0.00101 0.00000 -0.03117 -0.02728 -0.29761 D18 -1.29504 -0.00001 0.00000 -0.01055 -0.01227 -1.30731 D19 1.84267 -0.00009 0.00000 -0.02573 -0.02654 1.81613 D20 0.75601 -0.00070 0.00000 -0.03979 -0.04242 0.71359 D21 -2.38946 -0.00079 0.00000 -0.05497 -0.05669 -2.44616 D22 3.12699 -0.00007 0.00000 0.00432 0.00399 3.13098 D23 -0.01534 -0.00011 0.00000 -0.00327 -0.00361 -0.01894 D24 -0.01081 0.00003 0.00000 0.01921 0.01955 0.00873 D25 3.13004 -0.00001 0.00000 0.01161 0.01195 -3.14119 D26 3.12684 -0.00007 0.00000 0.00270 0.00212 3.12896 D27 -0.01551 -0.00010 0.00000 -0.00299 -0.00358 -0.01909 D28 -0.01078 0.00002 0.00000 0.01870 0.01928 0.00850 D29 3.13006 0.00000 0.00000 0.01300 0.01358 -3.13955 Item Value Threshold Converged? Maximum Force 0.004615 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.951983 0.001800 NO RMS Displacement 0.247887 0.001200 NO Predicted change in Energy=-3.682201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958515 -1.456431 -0.120907 2 1 0 -1.616227 -1.216636 0.723835 3 1 0 -0.102323 -0.784743 -0.088477 4 6 0 -0.491289 -2.954008 0.038953 5 1 0 0.085856 -3.073527 0.953557 6 1 0 0.170931 -3.148025 -0.809515 7 6 0 -1.672388 -0.970256 -1.528995 8 6 0 -2.302506 0.109938 -1.564580 9 1 0 -1.531336 -1.623001 -2.347412 10 1 0 -2.806147 0.547475 -2.418024 11 1 0 -2.403575 0.722110 -0.689207 12 6 0 -1.593941 -4.047609 0.194434 13 6 0 -1.291864 -5.249914 0.021425 14 1 0 -2.525866 -3.653124 0.458337 15 1 0 -1.947078 -6.110915 0.106711 16 1 0 -0.298391 -5.534359 -0.246893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097121 0.000000 3 H 1.088706 1.771520 0.000000 4 C 1.576894 2.180140 2.207543 0.000000 5 H 2.204583 2.529408 2.521861 1.088064 0.000000 6 H 2.147399 3.045547 2.485894 1.093652 1.766695 7 C 1.651875 2.266957 2.138833 2.790829 3.698410 8 C 2.518733 2.732695 2.796451 3.903792 4.709537 9 H 2.305037 3.099176 2.801346 2.923699 3.951675 10 H 3.564565 3.794637 3.809495 4.863711 5.730872 11 H 2.675295 2.524943 2.815535 4.207244 4.827298 12 C 2.686524 2.880134 3.598786 1.560762 2.084904 13 C 3.810760 4.106814 4.622211 2.431545 2.739278 14 H 2.759996 2.614270 3.794757 2.191838 2.720711 15 H 4.763748 4.944115 5.639976 3.477064 3.751759 16 H 4.132934 4.617547 4.756301 2.603292 2.764855 6 7 8 9 10 6 H 0.000000 7 C 2.942474 0.000000 8 C 4.159608 1.251053 0.000000 9 H 2.754730 1.056305 2.051976 0.000000 10 H 5.010690 2.092675 1.083263 2.518153 0.000000 11 H 4.649785 2.025828 1.072963 3.001665 1.783640 12 C 2.220796 3.527954 4.569616 3.513349 5.423022 13 C 2.692241 4.567721 5.680213 4.338574 6.469442 14 H 3.022464 3.446114 4.278168 3.603154 5.098729 15 H 3.755549 5.401608 6.451245 5.131952 7.172617 16 H 2.496276 4.935858 6.132770 4.607717 6.927579 11 12 13 14 15 11 H 0.000000 12 C 4.917982 0.000000 13 C 6.116042 1.251687 0.000000 14 H 4.524875 1.045824 2.064798 0.000000 15 H 6.894354 2.095145 1.085312 2.549387 0.000000 16 H 6.615955 2.020804 1.067657 2.999674 1.782027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723290 0.815348 0.186003 2 1 0 -0.789827 0.833801 1.280949 3 1 0 -1.204062 1.712426 -0.200508 4 6 0 0.803933 0.795271 -0.206147 5 1 0 1.294529 1.702239 0.141135 6 1 0 0.827176 0.792724 -1.299550 7 6 0 -1.733341 -0.349593 -0.406789 8 6 0 -2.857229 -0.520817 0.115410 9 1 0 -1.355208 -0.886984 -1.233835 10 1 0 -3.614603 -1.237332 -0.178614 11 1 0 -3.173143 0.065788 0.956447 12 6 0 1.698697 -0.325378 0.409905 13 6 0 2.818893 -0.561295 -0.096281 14 1 0 1.261708 -0.786078 1.240895 15 1 0 3.546050 -1.297469 0.231124 16 1 0 3.161401 -0.020327 -0.950643 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9500652 1.4621687 1.3686808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5425248598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.654231043 A.U. after 13 cycles Convg = 0.6034D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017671498 0.008143079 -0.018796259 2 1 0.002842492 0.002987341 -0.010264098 3 1 0.002502630 -0.008489963 0.008687583 4 6 -0.004473846 0.007442944 -0.009636651 5 1 0.004804555 0.012686545 -0.003140363 6 1 -0.004855469 -0.008686902 0.006378062 7 6 0.061722819 -0.105140906 0.054511092 8 6 -0.056840149 0.094656456 -0.004881368 9 1 0.000743589 -0.007050025 -0.012321112 10 1 0.006882507 -0.009016679 -0.000885398 11 1 -0.000499039 0.001084773 0.004098750 12 6 0.011865769 0.111517478 -0.006981727 13 6 0.011924195 -0.110066703 -0.013130049 14 1 -0.024280831 -0.000586844 0.006204709 15 1 -0.001955760 0.011246743 0.003014544 16 1 0.007288037 -0.000727336 -0.002857714 ------------------------------------------------------------------- Cartesian Forces: Max 0.111517478 RMS 0.034699458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.101577702 RMS 0.020276103 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00237 0.00466 0.01525 0.01593 Eigenvalues --- 0.03060 0.03069 0.03069 0.03070 0.03379 Eigenvalues --- 0.04339 0.05176 0.05298 0.10121 0.10245 Eigenvalues --- 0.13351 0.13828 0.14000 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16197 0.20185 0.22025 Eigenvalues --- 0.22105 0.22801 0.26141 0.28519 0.28961 Eigenvalues --- 0.31855 0.31858 0.31875 0.32594 0.33866 Eigenvalues --- 0.33874 0.33875 0.33881 0.34054 0.35574 Eigenvalues --- 0.60486 0.79422 RFO step: Lambda=-1.83546237D-03 EMin= 3.14763127D-04 Quartic linear search produced a step of -0.93450. Iteration 1 RMS(Cart)= 0.32038443 RMS(Int)= 0.03465907 Iteration 2 RMS(Cart)= 0.07140281 RMS(Int)= 0.00087985 Iteration 3 RMS(Cart)= 0.00168123 RMS(Int)= 0.00023314 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00023313 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07326 -0.00895 -0.02070 -0.00043 -0.02113 2.05213 R2 2.05736 -0.00301 -0.00535 0.00115 -0.00420 2.05315 R3 2.97990 -0.02363 -0.06773 0.00938 -0.05836 2.92154 R4 3.12159 -0.04723 -0.24842 -0.00196 -0.25038 2.87121 R5 2.05614 -0.00148 -0.00443 0.00127 -0.00316 2.05298 R6 2.06670 -0.00635 -0.01395 -0.00120 -0.01515 2.05155 R7 2.94941 -0.01277 -0.07633 -0.00782 -0.08415 2.86526 R8 2.36415 0.10034 0.12137 -0.00130 0.12007 2.48422 R9 1.99613 0.01400 0.03799 -0.00130 0.03669 2.03281 R10 2.04707 -0.00614 -0.01857 0.00000 -0.01858 2.02849 R11 2.02761 0.00401 0.00498 -0.00180 0.00319 2.03079 R12 2.36535 0.10158 0.12045 -0.00148 0.11897 2.48431 R13 1.97632 0.02298 0.05755 -0.00126 0.05629 2.03261 R14 2.05094 -0.00750 -0.02229 -0.00003 -0.02232 2.02862 R15 2.01758 0.00769 0.01489 -0.00189 0.01300 2.03058 A1 1.88986 -0.00384 -0.01778 -0.00357 -0.02126 1.86860 A2 1.88299 0.01400 0.02012 -0.00866 0.01086 1.89384 A3 1.91020 0.00144 0.00279 -0.00547 -0.00328 1.90693 A4 1.92825 -0.00368 -0.02473 -0.00021 -0.02509 1.90316 A5 1.75552 0.01875 0.15658 0.01439 0.17155 1.92706 A6 2.08745 -0.02593 -0.12967 0.00415 -0.12581 1.96164 A7 1.92485 -0.00706 -0.02406 0.00429 -0.01978 1.90507 A8 1.84340 0.01575 0.06188 -0.00237 0.05876 1.90216 A9 2.05580 -0.01954 -0.09623 -0.00159 -0.09810 1.95770 A10 1.88753 -0.00372 -0.01530 -0.00043 -0.01550 1.87203 A11 1.78650 0.01816 0.12464 0.00970 0.13485 1.92135 A12 1.96142 -0.00381 -0.04859 -0.00902 -0.05796 1.90346 A13 2.08982 0.00781 0.08309 0.00777 0.09085 2.18068 A14 2.00520 -0.00149 0.01890 -0.00099 0.01791 2.02310 A15 2.18802 -0.00633 -0.10186 -0.00676 -0.10862 2.07940 A16 2.22097 -0.01208 -0.09789 -0.00542 -0.10331 2.11766 A17 2.11398 0.00486 0.01647 -0.00041 0.01606 2.13004 A18 1.94821 0.00723 0.08145 0.00582 0.08727 2.03548 A19 2.08148 0.01590 0.09272 0.00605 0.09876 2.18024 A20 1.97184 0.00191 0.05276 -0.00065 0.05211 2.02395 A21 2.22970 -0.01782 -0.14533 -0.00537 -0.15070 2.07900 A22 2.22114 -0.01141 -0.09758 -0.00615 -0.10373 2.11742 A23 2.11205 0.00440 0.01801 0.00057 0.01858 2.13063 A24 1.94997 0.00701 0.07958 0.00558 0.08516 2.03514 D1 -1.09142 -0.00369 -0.02664 0.08564 0.05928 -1.03214 D2 -3.12689 -0.00451 -0.03011 0.08532 0.05534 -3.07154 D3 0.94919 0.00146 0.05222 0.10070 0.15286 1.10206 D4 0.97137 -0.00205 -0.05032 0.07604 0.02610 0.99748 D5 -1.06409 -0.00288 -0.05380 0.07571 0.02216 -1.04192 D6 3.01199 0.00309 0.02853 0.09110 0.11969 3.13168 D7 2.99520 0.00217 0.04717 0.09806 0.14503 3.14024 D8 0.95974 0.00135 0.04369 0.09774 0.14110 1.10084 D9 -1.24736 0.00732 0.12602 0.11312 0.23862 -1.00875 D10 0.68532 0.00181 0.06663 -0.24501 -0.17858 0.50674 D11 -2.47366 0.00114 0.07944 -0.24397 -0.16470 -2.63836 D12 -1.30177 -0.00319 0.00336 -0.24578 -0.24215 -1.54392 D13 1.82243 -0.00387 0.01617 -0.24475 -0.22827 1.59416 D14 2.86898 0.00149 0.00017 -0.25901 -0.25897 2.61001 D15 -0.29001 0.00082 0.01298 -0.25797 -0.24508 -0.53509 D16 2.86213 0.00288 0.01215 -0.25904 -0.24677 2.61536 D17 -0.29761 0.00222 0.02549 -0.25731 -0.23164 -0.52925 D18 -1.30731 -0.00370 0.01146 -0.24726 -0.23560 -1.54291 D19 1.81613 -0.00437 0.02480 -0.24553 -0.22047 1.59566 D20 0.71359 0.00049 0.03964 -0.24629 -0.20706 0.50653 D21 -2.44616 -0.00017 0.05298 -0.24457 -0.19193 -2.63809 D22 3.13098 -0.00167 -0.00372 -0.01230 -0.01605 3.11493 D23 -0.01894 -0.00113 0.00337 -0.01240 -0.00905 -0.02800 D24 0.00873 -0.00099 -0.01827 -0.01354 -0.03178 -0.02305 D25 -3.14119 -0.00045 -0.01117 -0.01364 -0.02479 3.11721 D26 3.12896 -0.00149 -0.00198 -0.01187 -0.01390 3.11505 D27 -0.01909 -0.00109 0.00334 -0.01215 -0.00886 -0.02794 D28 0.00850 -0.00102 -0.01802 -0.01396 -0.03193 -0.02343 D29 -3.13955 -0.00062 -0.01269 -0.01424 -0.02688 3.11676 Item Value Threshold Converged? Maximum Force 0.101578 0.000450 NO RMS Force 0.020276 0.000300 NO Maximum Displacement 1.299210 0.001800 NO RMS Displacement 0.363783 0.001200 NO Predicted change in Energy=-1.155789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768237 -1.373449 -0.040792 2 1 0 -1.392042 -1.080839 0.798562 3 1 0 0.115025 -0.741203 -0.017216 4 6 0 -0.339984 -2.845894 0.155819 5 1 0 0.204373 -2.936852 1.091580 6 1 0 0.341610 -3.124997 -0.641762 7 6 0 -1.536943 -1.161969 -1.334190 8 6 0 -2.471066 -0.254887 -1.515212 9 1 0 -1.275767 -1.814658 -2.148410 10 1 0 -2.961390 -0.140038 -2.463182 11 1 0 -2.783977 0.406280 -0.727927 12 6 0 -1.524691 -3.792136 0.148492 13 6 0 -1.488014 -5.040687 -0.261459 14 1 0 -2.452334 -3.388106 0.513430 15 1 0 -2.358237 -5.667817 -0.218761 16 1 0 -0.592985 -5.485776 -0.655728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085941 0.000000 3 H 1.086482 1.747026 0.000000 4 C 1.546012 2.152990 2.160255 0.000000 5 H 2.161589 2.465601 2.461360 1.086392 0.000000 6 H 2.158899 3.042805 2.474646 1.085635 1.748917 7 C 1.519378 2.139207 2.154173 2.547242 3.473723 8 C 2.514900 2.683289 3.027930 3.747956 4.598508 9 H 2.212308 3.039186 2.761991 2.692324 3.734658 10 H 3.492735 3.739911 3.975988 4.588311 5.520920 11 H 2.775391 2.545422 3.197818 4.163021 4.839150 12 C 2.541279 2.791294 3.467611 1.516232 2.147228 13 C 3.743716 4.100397 4.595102 2.511814 3.020101 14 H 2.683689 2.555191 3.725455 2.209955 2.756080 15 H 4.582725 4.796754 5.516264 3.489542 3.967635 16 H 4.161742 4.707114 4.839417 2.773372 3.191532 6 7 8 9 10 6 H 0.000000 7 C 2.803906 0.000000 8 C 4.112370 1.314593 0.000000 9 H 2.569607 1.075718 2.064598 0.000000 10 H 4.810131 2.085190 1.073431 2.396823 0.000000 11 H 4.716633 2.093335 1.074649 3.037274 1.827853 12 C 2.133695 3.019317 4.021899 3.041076 4.714103 13 C 2.676196 4.024624 5.044024 3.743381 5.570887 14 H 3.034768 3.034357 3.732667 3.308390 4.435009 15 H 3.732832 4.713954 5.567165 4.443210 5.996462 16 H 2.539083 4.477351 5.623887 4.021368 6.119898 11 12 13 14 15 11 H 0.000000 12 C 4.469967 0.000000 13 C 5.618413 1.314642 0.000000 14 H 4.006035 1.075612 2.064314 0.000000 15 H 6.110249 2.085150 1.073500 2.396256 0.000000 16 H 6.286651 2.093624 1.074536 3.037158 1.827619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757271 0.997030 0.144220 2 1 0 -0.903756 1.032407 1.219653 3 1 0 -1.196007 1.901837 -0.267216 4 6 0 0.761548 0.996511 -0.144473 5 1 0 1.204613 1.894844 0.276167 6 1 0 0.916970 1.033137 -1.218301 7 6 0 -1.453419 -0.231704 -0.416226 8 6 0 -2.520887 -0.795393 0.104274 9 1 0 -1.022116 -0.650530 -1.308265 10 1 0 -2.980684 -1.650036 -0.354451 11 1 0 -2.976659 -0.429305 1.006007 12 6 0 1.449586 -0.233924 0.413733 13 6 0 2.518874 -0.797729 -0.103018 14 1 0 1.012049 -0.656407 1.300870 15 1 0 2.973704 -1.655689 0.354622 16 1 0 2.981306 -0.429006 -1.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1949617 1.8514691 1.6004641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6110363094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689007377 A.U. after 13 cycles Convg = 0.4064D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004311667 -0.001614917 0.002493789 2 1 0.000358590 0.001708736 -0.000268634 3 1 -0.000062614 -0.000450586 -0.002146020 4 6 -0.000147050 -0.000102653 -0.005386950 5 1 -0.001411889 0.000304977 0.000524882 6 1 0.001149958 -0.000493269 0.000925058 7 6 0.003885624 -0.001835114 0.001476437 8 6 -0.001404930 0.000387828 0.000291205 9 1 0.002070637 0.000289039 -0.000262307 10 1 -0.000756121 0.000355235 0.000539783 11 1 -0.000037854 0.000505643 -0.000221704 12 6 0.000058635 0.002280015 0.001681104 13 6 -0.000363757 -0.001010797 -0.001098580 14 1 0.000348688 0.000650045 0.002011752 15 1 0.000471469 -0.000490902 -0.000751454 16 1 0.000152281 -0.000483280 0.000191641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386950 RMS 0.001541622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003494578 RMS 0.000961909 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 Update second derivatives using D2CorX and points 4 6 DE= -2.10D-03 DEPred=-1.16D-03 R= 1.81D+00 SS= 1.41D+00 RLast= 9.15D-01 DXNew= 2.4000D+00 2.7452D+00 Trust test= 1.81D+00 RLast= 9.15D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00237 0.00482 0.01409 0.01416 Eigenvalues --- 0.03069 0.03069 0.03070 0.03144 0.03964 Eigenvalues --- 0.04679 0.05330 0.05530 0.08477 0.09286 Eigenvalues --- 0.12393 0.12756 0.13735 0.15986 0.16000 Eigenvalues --- 0.16002 0.16018 0.16158 0.20939 0.21980 Eigenvalues --- 0.22034 0.23354 0.27989 0.28536 0.31723 Eigenvalues --- 0.31855 0.31860 0.32561 0.33298 0.33868 Eigenvalues --- 0.33875 0.33875 0.33887 0.34627 0.40068 Eigenvalues --- 0.60486 1.03405 RFO step: Lambda=-8.30517039D-04 EMin= 1.44472268D-04 Quartic linear search produced a step of 0.69629. Iteration 1 RMS(Cart)= 0.13982758 RMS(Int)= 0.03957761 Iteration 2 RMS(Cart)= 0.07083371 RMS(Int)= 0.00168451 Iteration 3 RMS(Cart)= 0.00242199 RMS(Int)= 0.00001104 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001088 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05213 0.00005 0.00071 0.00031 0.00103 2.05316 R2 2.05315 -0.00036 0.00106 -0.00066 0.00040 2.05356 R3 2.92154 -0.00079 0.00983 0.00478 0.01461 2.93615 R4 2.87121 -0.00349 0.01076 -0.00565 0.00511 2.87632 R5 2.05298 -0.00028 0.00110 -0.00020 0.00090 2.05388 R6 2.05155 0.00017 -0.00015 -0.00003 -0.00018 2.05137 R7 2.86526 -0.00112 -0.00172 -0.00559 -0.00731 2.85795 R8 2.48422 0.00234 -0.00683 -0.00253 -0.00936 2.47486 R9 2.03281 0.00053 -0.00276 -0.00080 -0.00356 2.02925 R10 2.02849 -0.00009 0.00090 0.00039 0.00129 2.02979 R11 2.03079 0.00016 -0.00149 -0.00098 -0.00247 2.02832 R12 2.48431 0.00241 -0.00691 -0.00264 -0.00956 2.47476 R13 2.03261 0.00063 -0.00369 -0.00113 -0.00482 2.02779 R14 2.02862 -0.00013 0.00107 0.00032 0.00138 2.03000 R15 2.03058 0.00026 -0.00204 -0.00105 -0.00309 2.02749 A1 1.86860 -0.00010 -0.00156 0.00217 0.00059 1.86919 A2 1.89384 0.00136 -0.00743 0.01057 0.00314 1.89699 A3 1.90693 0.00058 -0.00436 0.00400 -0.00037 1.90656 A4 1.90316 0.00073 0.00096 -0.00042 0.00050 1.90366 A5 1.92706 -0.00114 0.00278 -0.01405 -0.01133 1.91574 A6 1.96164 -0.00133 0.00902 -0.00165 0.00734 1.96898 A7 1.90507 0.00008 0.00415 -0.00055 0.00359 1.90866 A8 1.90216 0.00045 -0.00519 0.00557 0.00037 1.90254 A9 1.95770 -0.00048 0.00340 -0.00128 0.00211 1.95981 A10 1.87203 -0.00010 0.00061 0.00006 0.00068 1.87271 A11 1.92135 -0.00082 0.00102 -0.01055 -0.00955 1.91181 A12 1.90346 0.00089 -0.00415 0.00696 0.00281 1.90627 A13 2.18068 -0.00108 0.00135 -0.00176 -0.00041 2.18027 A14 2.02310 -0.00061 -0.00161 -0.00517 -0.00678 2.01632 A15 2.07940 0.00168 0.00026 0.00692 0.00718 2.08658 A16 2.11766 0.00094 0.00101 0.00514 0.00615 2.12381 A17 2.13004 -0.00009 -0.00109 -0.00167 -0.00276 2.12728 A18 2.03548 -0.00086 0.00008 -0.00348 -0.00340 2.03209 A19 2.18024 -0.00076 -0.00032 -0.00228 -0.00259 2.17764 A20 2.02395 -0.00071 -0.00303 -0.00578 -0.00881 2.01514 A21 2.07900 0.00146 0.00335 0.00805 0.01140 2.09040 A22 2.11742 0.00102 0.00048 0.00489 0.00537 2.12279 A23 2.13063 -0.00019 -0.00048 -0.00156 -0.00204 2.12859 A24 2.03514 -0.00083 0.00000 -0.00333 -0.00333 2.03180 D1 -1.03214 0.00029 0.06112 0.00969 0.07080 -0.96134 D2 -3.07154 0.00011 0.06097 0.00678 0.06775 -3.00379 D3 1.10206 -0.00101 0.06753 -0.00494 0.06260 1.16465 D4 0.99748 0.00132 0.05567 0.01786 0.07351 1.07099 D5 -1.04192 0.00113 0.05552 0.01495 0.07046 -0.97146 D6 3.13168 0.00001 0.06208 0.00323 0.06531 -3.08620 D7 3.14024 -0.00052 0.06584 -0.00147 0.06437 -3.07858 D8 1.10084 -0.00070 0.06569 -0.00438 0.06132 1.16216 D9 -1.00875 -0.00182 0.07225 -0.01610 0.05616 -0.95258 D10 0.50674 -0.00121 -0.17399 -0.11681 -0.29080 0.21594 D11 -2.63836 -0.00132 -0.17387 -0.11790 -0.29176 -2.93012 D12 -1.54392 -0.00077 -0.17111 -0.11360 -0.28471 -1.82863 D13 1.59416 -0.00088 -0.17099 -0.11469 -0.28567 1.30849 D14 2.61001 0.00004 -0.18044 -0.10182 -0.28227 2.32774 D15 -0.53509 -0.00007 -0.18032 -0.10291 -0.28324 -0.81833 D16 2.61536 -0.00009 -0.18088 -0.11400 -0.29488 2.32048 D17 -0.52925 -0.00023 -0.18028 -0.11588 -0.29616 -0.82541 D18 -1.54291 -0.00090 -0.17259 -0.12301 -0.29560 -1.83851 D19 1.59566 -0.00103 -0.17199 -0.12489 -0.29687 1.29879 D20 0.50653 -0.00096 -0.17371 -0.12493 -0.29864 0.20788 D21 -2.63809 -0.00110 -0.17312 -0.12680 -0.29992 -2.93801 D22 3.11493 0.00032 -0.00840 0.00512 -0.00329 3.11164 D23 -0.02800 0.00026 -0.00882 0.00487 -0.00395 -0.03195 D24 -0.02305 0.00044 -0.00852 0.00626 -0.00226 -0.02531 D25 3.11721 0.00038 -0.00894 0.00601 -0.00293 3.11428 D26 3.11505 0.00030 -0.00821 0.00448 -0.00373 3.11133 D27 -0.02794 0.00024 -0.00866 0.00393 -0.00474 -0.03268 D28 -0.02343 0.00044 -0.00881 0.00644 -0.00237 -0.02580 D29 3.11676 0.00038 -0.00926 0.00588 -0.00338 3.11338 Item Value Threshold Converged? Maximum Force 0.003495 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.664308 0.001800 NO RMS Displacement 0.208100 0.001200 NO Predicted change in Energy=-2.199924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682729 -1.352766 -0.056965 2 1 0 -1.284221 -0.966239 0.761112 3 1 0 0.229337 -0.762856 -0.089381 4 6 0 -0.319742 -2.832453 0.247821 5 1 0 0.166186 -2.891661 1.218207 6 1 0 0.393770 -3.181105 -0.492272 7 6 0 -1.447838 -1.189680 -1.362622 8 6 0 -2.529682 -0.466938 -1.512344 9 1 0 -1.041846 -1.716353 -2.205774 10 1 0 -3.013552 -0.366452 -2.466020 11 1 0 -2.981274 0.054743 -0.690168 12 6 0 -1.532980 -3.735282 0.233767 13 6 0 -1.598799 -4.888263 -0.383743 14 1 0 -2.381931 -3.375688 0.782797 15 1 0 -2.478859 -5.502543 -0.337627 16 1 0 -0.780499 -5.269490 -0.963543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086484 0.000000 3 H 1.086696 1.748016 0.000000 4 C 1.553746 2.162508 2.167585 0.000000 5 H 2.171386 2.453541 2.499117 1.086867 0.000000 6 H 2.165910 3.048320 2.457089 1.085539 1.749661 7 C 1.522081 2.141715 2.148542 2.562192 3.487476 8 C 2.512779 2.639901 3.118425 3.684790 4.539041 9 H 2.208742 3.069826 2.646541 2.790563 3.816325 10 H 3.494153 3.710083 4.040034 4.550023 5.482786 11 H 2.768635 2.455322 3.367111 4.037261 4.714838 12 C 2.546337 2.829765 3.470663 1.512364 2.137284 13 C 3.666838 4.097795 4.521914 2.502242 3.109314 14 H 2.772129 2.647806 3.795564 2.198620 2.629974 15 H 4.530508 4.817929 5.464483 3.483377 4.029092 16 H 4.021463 4.663276 4.700391 2.760227 3.363081 6 7 8 9 10 6 H 0.000000 7 C 2.848649 0.000000 8 C 4.117502 1.309641 0.000000 9 H 2.672561 1.073834 2.062895 0.000000 10 H 4.840227 2.084863 1.074117 2.403661 0.000000 11 H 4.679829 2.086195 1.073341 3.032363 1.825404 12 C 2.132279 3.005960 3.837237 3.204473 4.563985 13 C 2.626118 3.828904 4.657080 3.700135 5.175343 14 H 3.060749 3.202184 3.708144 3.671618 4.473171 15 H 3.696618 4.551308 5.171060 4.459844 5.585283 16 H 2.441794 4.153246 5.140557 3.773091 5.593187 11 12 13 14 15 11 H 0.000000 12 C 4.161190 0.000000 13 C 5.141832 1.309586 0.000000 14 H 3.781096 1.073062 2.064461 0.000000 15 H 5.591076 2.084319 1.074231 2.405880 0.000000 16 H 5.767634 2.086522 1.072901 3.033279 1.824968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762159 1.062861 0.095442 2 1 0 -0.978051 1.137658 1.157630 3 1 0 -1.178733 1.947692 -0.378316 4 6 0 0.779199 1.060192 -0.100349 5 1 0 1.204225 1.940507 0.374707 6 1 0 1.000987 1.126912 -1.160893 7 6 0 -1.430502 -0.184263 -0.465563 8 6 0 -2.330195 -0.899499 0.162251 9 1 0 -1.122027 -0.469854 -1.453693 10 1 0 -2.788693 -1.756749 -0.294507 11 1 0 -2.647646 -0.662635 1.159838 12 6 0 1.427274 -0.183119 0.466593 13 6 0 2.315752 -0.913827 -0.159257 14 1 0 1.116031 -0.454865 1.456918 15 1 0 2.764530 -1.773502 0.302836 16 1 0 2.633154 -0.689234 -1.159222 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1930847 2.0549060 1.7121657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9152773044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690705060 A.U. after 13 cycles Convg = 0.3330D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006269351 -0.000906782 0.001700324 2 1 0.000180872 0.000902273 -0.000919027 3 1 0.000212691 -0.001025070 -0.001084498 4 6 -0.000053980 0.000504882 -0.006970323 5 1 -0.000753601 0.001701708 -0.000020266 6 1 0.000523292 -0.000506733 0.000583199 7 6 0.011048098 -0.006194218 0.006024585 8 6 -0.006539815 0.003819929 -0.001013472 9 1 0.002080309 -0.000258204 -0.001462537 10 1 -0.000440717 -0.000437095 0.000832155 11 1 -0.000372631 0.001307343 0.000399891 12 6 0.002725448 0.008431968 0.004052112 13 6 -0.002370739 -0.006954865 -0.003452165 14 1 -0.001586874 0.000377646 0.002489154 15 1 0.000429754 0.000349607 -0.001012707 16 1 0.001187244 -0.001112388 -0.000146424 ------------------------------------------------------------------- Cartesian Forces: Max 0.011048098 RMS 0.003349760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009006992 RMS 0.002026876 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.70D-03 DEPred=-2.20D-03 R= 7.72D-01 SS= 1.41D+00 RLast= 1.03D+00 DXNew= 4.0363D+00 3.0918D+00 Trust test= 7.72D-01 RLast= 1.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00237 0.00404 0.01386 0.01422 Eigenvalues --- 0.02347 0.03069 0.03069 0.03071 0.03265 Eigenvalues --- 0.03972 0.05304 0.05421 0.08410 0.09336 Eigenvalues --- 0.12234 0.12787 0.13740 0.15990 0.16000 Eigenvalues --- 0.16003 0.16019 0.16149 0.20939 0.21997 Eigenvalues --- 0.22029 0.23359 0.27567 0.28540 0.31670 Eigenvalues --- 0.31856 0.31862 0.32474 0.32871 0.33867 Eigenvalues --- 0.33875 0.33875 0.33886 0.34521 0.38584 Eigenvalues --- 0.60486 1.04267 RFO step: Lambda=-6.83783489D-04 EMin= 1.36611169D-03 Quartic linear search produced a step of 0.19130. Iteration 1 RMS(Cart)= 0.05888036 RMS(Int)= 0.00167764 Iteration 2 RMS(Cart)= 0.00245680 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00004407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05316 -0.00047 0.00020 -0.00137 -0.00117 2.05199 R2 2.05356 -0.00035 0.00008 -0.00063 -0.00055 2.05301 R3 2.93615 -0.00351 0.00280 0.00131 0.00411 2.94026 R4 2.87632 -0.00719 0.00098 -0.00599 -0.00501 2.87130 R5 2.05388 -0.00045 0.00017 -0.00038 -0.00021 2.05368 R6 2.05137 0.00011 -0.00003 -0.00084 -0.00087 2.05050 R7 2.85795 -0.00098 -0.00140 -0.00177 -0.00317 2.85479 R8 2.47486 0.00864 -0.00179 0.00381 0.00202 2.47688 R9 2.02925 0.00206 -0.00068 0.00134 0.00066 2.02991 R10 2.02979 -0.00058 0.00025 -0.00019 0.00006 2.02985 R11 2.02832 0.00110 -0.00047 0.00076 0.00029 2.02861 R12 2.47476 0.00901 -0.00183 0.00379 0.00197 2.47673 R13 2.02779 0.00266 -0.00092 0.00184 0.00092 2.02871 R14 2.03000 -0.00060 0.00026 -0.00028 -0.00001 2.02999 R15 2.02749 0.00138 -0.00059 0.00091 0.00032 2.02781 A1 1.86919 -0.00019 0.00011 0.00306 0.00323 1.87242 A2 1.89699 0.00203 0.00060 0.01436 0.01486 1.91185 A3 1.90656 0.00097 -0.00007 0.00950 0.00932 1.91588 A4 1.90366 0.00030 0.00010 -0.00475 -0.00478 1.89887 A5 1.91574 0.00026 -0.00217 -0.02144 -0.02367 1.89207 A6 1.96898 -0.00321 0.00140 -0.00020 0.00106 1.97004 A7 1.90866 -0.00122 0.00069 -0.00651 -0.00589 1.90276 A8 1.90254 0.00107 0.00007 0.00602 0.00599 1.90853 A9 1.95981 -0.00102 0.00040 0.00167 0.00197 1.96178 A10 1.87271 0.00002 0.00013 0.00003 0.00024 1.87294 A11 1.91181 0.00047 -0.00183 -0.01511 -0.01695 1.89485 A12 1.90627 0.00073 0.00054 0.01398 0.01446 1.92073 A13 2.18027 -0.00124 -0.00008 -0.00303 -0.00311 2.17716 A14 2.01632 -0.00017 -0.00130 -0.00495 -0.00625 2.01008 A15 2.08658 0.00141 0.00137 0.00797 0.00934 2.09593 A16 2.12381 0.00021 0.00118 0.00864 0.00981 2.13363 A17 2.12728 0.00038 -0.00053 -0.00156 -0.00208 2.12520 A18 2.03209 -0.00059 -0.00065 -0.00708 -0.00773 2.02435 A19 2.17764 0.00000 -0.00050 -0.00205 -0.00255 2.17509 A20 2.01514 -0.00013 -0.00169 -0.00664 -0.00832 2.00682 A21 2.09040 0.00013 0.00218 0.00869 0.01087 2.10127 A22 2.12279 0.00053 0.00103 0.00890 0.00993 2.13271 A23 2.12859 0.00005 -0.00039 -0.00218 -0.00257 2.12602 A24 2.03180 -0.00057 -0.00064 -0.00671 -0.00735 2.02445 D1 -0.96134 -0.00021 0.01354 -0.02531 -0.01174 -0.97308 D2 -3.00379 -0.00015 0.01296 -0.02509 -0.01209 -3.01588 D3 1.16465 -0.00115 0.01198 -0.04795 -0.03595 1.12871 D4 1.07099 0.00086 0.01406 -0.01631 -0.00225 1.06874 D5 -0.97146 0.00091 0.01348 -0.01609 -0.00260 -0.97406 D6 -3.08620 -0.00008 0.01249 -0.03894 -0.02646 -3.11266 D7 -3.07858 -0.00075 0.01231 -0.04723 -0.03494 -3.11352 D8 1.16216 -0.00070 0.01173 -0.04701 -0.03529 1.12687 D9 -0.95258 -0.00169 0.01074 -0.06986 -0.05915 -1.01173 D10 0.21594 -0.00049 -0.05563 -0.02923 -0.08490 0.13104 D11 -2.93012 -0.00053 -0.05582 -0.03154 -0.08738 -3.01750 D12 -1.82863 -0.00098 -0.05447 -0.02611 -0.08051 -1.90914 D13 1.30849 -0.00102 -0.05465 -0.02841 -0.08299 1.22550 D14 2.32774 0.00064 -0.05400 -0.00447 -0.05851 2.26923 D15 -0.81833 0.00060 -0.05418 -0.00678 -0.06099 -0.87932 D16 2.32048 0.00073 -0.05641 -0.00914 -0.06555 2.25493 D17 -0.82541 0.00071 -0.05666 -0.00810 -0.06475 -0.89016 D18 -1.83851 -0.00118 -0.05655 -0.02690 -0.08340 -1.92190 D19 1.29879 -0.00119 -0.05679 -0.02586 -0.08260 1.21619 D20 0.20788 -0.00045 -0.05713 -0.02746 -0.08465 0.12323 D21 -2.93801 -0.00047 -0.05738 -0.02642 -0.08386 -3.02186 D22 3.11164 0.00064 -0.00063 0.01780 0.01717 3.12881 D23 -0.03195 0.00063 -0.00076 0.01912 0.01836 -0.01359 D24 -0.02531 0.00068 -0.00043 0.02023 0.01980 -0.00551 D25 3.11428 0.00068 -0.00056 0.02155 0.02100 3.13528 D26 3.11133 0.00071 -0.00071 0.02179 0.02108 3.13241 D27 -0.03268 0.00070 -0.00091 0.02293 0.02203 -0.01065 D28 -0.02580 0.00072 -0.00045 0.02075 0.02029 -0.00550 D29 3.11338 0.00071 -0.00065 0.02189 0.02124 3.13462 Item Value Threshold Converged? Maximum Force 0.009007 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.216719 0.001800 NO RMS Displacement 0.059529 0.001200 NO Predicted change in Energy=-4.466490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684521 -1.351748 -0.051300 2 1 0 -1.292331 -0.958409 0.757991 3 1 0 0.228355 -0.763677 -0.084553 4 6 0 -0.315756 -2.833497 0.247555 5 1 0 0.175753 -2.887898 1.215286 6 1 0 0.393458 -3.184293 -0.494976 7 6 0 -1.414466 -1.179740 -1.372759 8 6 0 -2.533124 -0.514346 -1.527083 9 1 0 -0.944577 -1.646662 -2.218367 10 1 0 -3.009635 -0.408366 -2.483900 11 1 0 -3.028543 -0.042220 -0.700012 12 6 0 -1.527939 -3.734707 0.272371 13 6 0 -1.635835 -4.856305 -0.397045 14 1 0 -2.332203 -3.395736 0.897480 15 1 0 -2.514415 -5.472146 -0.344196 16 1 0 -0.848881 -5.213277 -1.033250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085864 0.000000 3 H 1.086405 1.749367 0.000000 4 C 1.555919 2.174902 2.165758 0.000000 5 H 2.168886 2.467249 2.490916 1.086758 0.000000 6 H 2.171890 3.060452 2.460708 1.085078 1.749354 7 C 1.519427 2.145694 2.128719 2.562712 3.484907 8 C 2.509284 2.637863 3.125511 3.666677 4.526848 9 H 2.202449 3.074627 2.590096 2.807983 3.819133 10 H 3.494806 3.709655 4.045701 4.538623 5.475286 11 H 2.762269 2.445324 3.392148 4.006036 4.694013 12 C 2.548452 2.828280 3.469723 1.510689 2.123380 13 C 3.647801 4.079914 4.508044 2.499974 3.123474 14 H 2.791581 2.653555 3.801129 2.191934 2.578516 15 H 4.517962 4.804387 5.455262 3.485217 4.043183 16 H 3.987812 4.637790 4.675404 2.754639 3.393107 6 7 8 9 10 6 H 0.000000 7 C 2.838542 0.000000 8 C 4.093744 1.310710 0.000000 9 H 2.669217 1.074181 2.069660 0.000000 10 H 4.821061 2.091464 1.074148 2.422468 0.000000 11 H 4.650242 2.086094 1.073494 3.036865 1.821175 12 C 2.140921 3.040918 3.823500 3.302123 4.566946 13 C 2.631206 3.810269 4.575447 3.754578 5.101613 14 H 3.068040 3.302554 3.771112 3.833180 4.562568 15 H 3.703071 4.548909 5.096995 4.539960 5.519551 16 H 2.439246 4.087123 5.016024 3.759575 5.464469 11 12 13 14 15 11 H 0.000000 12 C 4.102657 0.000000 13 C 5.020641 1.310626 0.000000 14 H 3.779278 1.073547 2.072193 0.000000 15 H 5.465806 2.090929 1.074223 2.426199 0.000000 16 H 5.621549 2.086130 1.073072 3.038325 1.820937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761022 1.064668 0.109777 2 1 0 -0.973003 1.132873 1.172562 3 1 0 -1.182210 1.948700 -0.360716 4 6 0 0.778614 1.062604 -0.114721 5 1 0 1.205379 1.947832 0.349271 6 1 0 0.987015 1.122994 -1.177884 7 6 0 -1.444527 -0.160805 -0.473057 8 6 0 -2.289179 -0.924518 0.175995 9 1 0 -1.196045 -0.379829 -1.494893 10 1 0 -2.758638 -1.776354 -0.279832 11 1 0 -2.552227 -0.733929 1.199162 12 6 0 1.444790 -0.158252 0.475112 13 6 0 2.272938 -0.940770 -0.172636 14 1 0 1.196429 -0.359691 1.499925 15 1 0 2.731542 -1.795758 0.288487 16 1 0 2.532078 -0.764400 -1.198903 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0373830 2.0870846 1.7318138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0114591214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691164949 A.U. after 11 cycles Convg = 0.3722D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002439489 -0.000177827 -0.001717045 2 1 -0.000098425 -0.000322378 -0.000744682 3 1 0.001109481 -0.000901224 0.001163221 4 6 -0.000822398 0.001594498 -0.002167176 5 1 0.000746682 0.002293404 -0.000094439 6 1 -0.000439039 -0.000504702 -0.000097751 7 6 0.007454931 -0.005714061 0.006238512 8 6 -0.005997378 0.003327844 -0.001199195 9 1 0.000706971 -0.000476015 -0.001580239 10 1 0.000855902 -0.000395864 0.000216121 11 1 -0.000587221 0.000382772 0.000817247 12 6 0.002827085 0.007115611 0.001336960 13 6 -0.002440121 -0.006268981 -0.002999141 14 1 -0.002134718 -0.000330086 0.001251070 15 1 0.000279127 0.000703396 0.000410217 16 1 0.000978612 -0.000326386 -0.000833679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007454931 RMS 0.002628100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006887656 RMS 0.001715983 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.60D-04 DEPred=-4.47D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D+00 8.7731D-01 Trust test= 1.03D+00 RLast= 2.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00237 0.00381 0.01427 0.01436 Eigenvalues --- 0.03068 0.03069 0.03071 0.03192 0.03932 Eigenvalues --- 0.04369 0.05305 0.05405 0.09186 0.09410 Eigenvalues --- 0.12777 0.13166 0.13786 0.15973 0.16000 Eigenvalues --- 0.16000 0.16008 0.16154 0.20716 0.21967 Eigenvalues --- 0.22035 0.23492 0.27826 0.28486 0.30173 Eigenvalues --- 0.31852 0.31858 0.32189 0.32589 0.33871 Eigenvalues --- 0.33874 0.33875 0.33878 0.34016 0.35571 Eigenvalues --- 0.60486 0.75581 RFO step: Lambda=-9.68837690D-04 EMin= 1.03314554D-03 Quartic linear search produced a step of 0.16863. Iteration 1 RMS(Cart)= 0.11646274 RMS(Int)= 0.00367718 Iteration 2 RMS(Cart)= 0.00584449 RMS(Int)= 0.00004759 Iteration 3 RMS(Cart)= 0.00001204 RMS(Int)= 0.00004655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 -0.00062 -0.00020 -0.00233 -0.00253 2.04946 R2 2.05301 0.00041 -0.00009 0.00290 0.00281 2.05581 R3 2.94026 -0.00492 0.00069 -0.01294 -0.01225 2.92801 R4 2.87130 -0.00540 -0.00085 -0.02842 -0.02927 2.84203 R5 2.05368 0.00014 -0.00003 0.00139 0.00135 2.05503 R6 2.05050 -0.00006 -0.00015 -0.00046 -0.00061 2.04989 R7 2.85479 -0.00015 -0.00053 -0.00483 -0.00537 2.84942 R8 2.47688 0.00659 0.00034 0.00842 0.00876 2.48565 R9 2.02991 0.00176 0.00011 0.00580 0.00591 2.03582 R10 2.02985 -0.00061 0.00001 -0.00204 -0.00203 2.02781 R11 2.02861 0.00107 0.00005 0.00303 0.00308 2.03169 R12 2.47673 0.00689 0.00033 0.00860 0.00893 2.48566 R13 2.02871 0.00222 0.00015 0.00690 0.00706 2.03577 R14 2.02999 -0.00061 0.00000 -0.00197 -0.00197 2.02802 R15 2.02781 0.00132 0.00005 0.00369 0.00374 2.03156 A1 1.87242 -0.00027 0.00054 0.00194 0.00233 1.87475 A2 1.91185 0.00122 0.00251 -0.00817 -0.00570 1.90615 A3 1.91588 0.00085 0.00157 0.00393 0.00533 1.92121 A4 1.89887 -0.00029 -0.00081 -0.00852 -0.00925 1.88963 A5 1.89207 0.00226 -0.00399 0.02784 0.02376 1.91583 A6 1.97004 -0.00363 0.00018 -0.01590 -0.01574 1.95430 A7 1.90276 -0.00148 -0.00099 -0.01331 -0.01428 1.88849 A8 1.90853 0.00106 0.00101 -0.00053 0.00045 1.90898 A9 1.96178 -0.00157 0.00033 -0.00734 -0.00702 1.95476 A10 1.87294 0.00002 0.00004 0.00301 0.00300 1.87594 A11 1.89485 0.00205 -0.00286 0.02175 0.01885 1.91371 A12 1.92073 -0.00003 0.00244 -0.00309 -0.00069 1.92004 A13 2.17716 -0.00008 -0.00052 0.00866 0.00813 2.18529 A14 2.01008 0.00030 -0.00105 0.00490 0.00383 2.01391 A15 2.09593 -0.00022 0.00158 -0.01351 -0.01194 2.08398 A16 2.13363 -0.00104 0.00166 -0.01097 -0.00932 2.12431 A17 2.12520 0.00056 -0.00035 0.00220 0.00185 2.12705 A18 2.02435 0.00048 -0.00130 0.00877 0.00747 2.03182 A19 2.17509 0.00095 -0.00043 0.01062 0.01017 2.18527 A20 2.00682 0.00063 -0.00140 0.00829 0.00687 2.01369 A21 2.10127 -0.00158 0.00183 -0.01888 -0.01706 2.08421 A22 2.13271 -0.00076 0.00167 -0.00956 -0.00788 2.12483 A23 2.12602 0.00029 -0.00043 0.00092 0.00049 2.12651 A24 2.02445 0.00046 -0.00124 0.00864 0.00740 2.03185 D1 -0.97308 -0.00074 -0.00198 -0.01356 -0.01552 -0.98860 D2 -3.01588 -0.00053 -0.00204 -0.00928 -0.01129 -3.02717 D3 1.12871 -0.00018 -0.00606 0.00003 -0.00599 1.12272 D4 1.06874 -0.00054 -0.00038 -0.02069 -0.02110 1.04763 D5 -0.97406 -0.00032 -0.00044 -0.01642 -0.01687 -0.99093 D6 -3.11266 0.00002 -0.00446 -0.00710 -0.01157 -3.12423 D7 -3.11352 -0.00022 -0.00589 -0.00167 -0.00759 -3.12111 D8 1.12687 0.00000 -0.00595 0.00261 -0.00335 1.12351 D9 -1.01173 0.00034 -0.00997 0.01192 0.00194 -1.00979 D10 0.13104 0.00043 -0.01432 -0.10807 -0.12233 0.00871 D11 -3.01750 0.00039 -0.01473 -0.09932 -0.11397 -3.13147 D12 -1.90914 -0.00101 -0.01358 -0.12851 -0.14221 -2.05135 D13 1.22550 -0.00105 -0.01399 -0.11976 -0.13385 1.09165 D14 2.26923 0.00011 -0.00987 -0.12679 -0.13663 2.13260 D15 -0.87932 0.00007 -0.01028 -0.11804 -0.12827 -1.00759 D16 2.25493 0.00043 -0.01105 -0.11462 -0.12568 2.12925 D17 -0.89016 0.00036 -0.01092 -0.10402 -0.11488 -1.00504 D18 -1.92190 -0.00103 -0.01406 -0.12122 -0.13536 -2.05726 D19 1.21619 -0.00110 -0.01393 -0.11061 -0.12456 1.09163 D20 0.12323 0.00017 -0.01427 -0.10666 -0.12096 0.00227 D21 -3.02186 0.00011 -0.01414 -0.09606 -0.11016 -3.13202 D22 3.12881 -0.00009 0.00289 0.00666 0.00953 3.13835 D23 -0.01359 -0.00012 0.00310 0.00661 0.00968 -0.00391 D24 -0.00551 -0.00005 0.00334 -0.00256 0.00080 -0.00471 D25 3.13528 -0.00008 0.00354 -0.00262 0.00094 3.13623 D26 3.13241 -0.00010 0.00356 0.00979 0.01331 -3.13747 D27 -0.01065 -0.00011 0.00371 0.01055 0.01423 0.00357 D28 -0.00550 -0.00003 0.00342 -0.00141 0.00205 -0.00345 D29 3.13462 -0.00005 0.00358 -0.00065 0.00298 3.13759 Item Value Threshold Converged? Maximum Force 0.006888 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.432881 0.001800 NO RMS Displacement 0.117933 0.001200 NO Predicted change in Energy=-5.703657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645457 -1.338571 -0.044403 2 1 0 -1.256805 -0.937180 0.756432 3 1 0 0.279356 -0.766080 -0.066297 4 6 0 -0.295639 -2.814503 0.271838 5 1 0 0.198425 -2.846560 1.240071 6 1 0 0.408877 -3.183413 -0.465900 7 6 0 -1.361185 -1.199295 -1.359762 8 6 0 -2.550106 -0.660786 -1.522895 9 1 0 -0.831739 -1.581817 -2.216474 10 1 0 -3.008193 -0.587435 -2.490501 11 1 0 -3.115274 -0.271291 -0.695386 12 6 0 -1.521410 -3.692207 0.298838 13 6 0 -1.712150 -4.751847 -0.456763 14 1 0 -2.285303 -3.396986 0.998730 15 1 0 -2.610250 -5.335943 -0.393819 16 1 0 -0.977806 -5.079113 -1.170467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084527 0.000000 3 H 1.087890 1.750985 0.000000 4 C 1.549437 2.164028 2.154296 0.000000 5 H 2.153147 2.448946 2.457956 1.087475 0.000000 6 H 2.166269 3.051910 2.453561 1.084755 1.751599 7 C 1.503939 2.134918 2.133565 2.531088 3.450362 8 C 2.504599 2.635214 3.184120 3.597525 4.468334 9 H 2.193573 3.071548 2.554059 2.828182 3.822109 10 H 3.482832 3.705706 4.088601 4.466352 5.413244 11 H 2.768187 2.450529 3.487704 3.918392 4.621537 12 C 2.534701 2.805277 3.455185 1.507849 2.135151 13 C 3.599767 4.028755 4.472684 2.508119 3.187422 14 H 2.830952 2.677156 3.825366 2.196912 2.555410 15 H 4.467828 4.743839 5.416710 3.486859 4.093321 16 H 3.920475 4.576722 4.626219 2.770208 3.489771 6 7 8 9 10 6 H 0.000000 7 C 2.805144 0.000000 8 C 4.029450 1.315347 0.000000 9 H 2.677451 1.077308 2.069332 0.000000 10 H 4.744942 2.089397 1.073073 2.408493 0.000000 11 H 4.577419 2.092705 1.075124 3.040677 1.825884 12 C 2.137686 2.998539 3.683265 3.355024 4.430637 13 C 2.637958 3.682283 4.309941 3.731059 4.812291 14 H 3.073981 3.353554 3.730349 3.968025 4.537717 15 H 3.708599 4.427762 4.809941 4.536368 5.206031 16 H 2.452138 3.903306 4.702972 3.653292 5.102953 11 12 13 14 15 11 H 0.000000 12 C 3.902762 0.000000 13 C 4.701179 1.315352 0.000000 14 H 3.650870 1.077282 2.069447 0.000000 15 H 5.098696 2.089789 1.073179 2.409220 0.000000 16 H 5.282956 2.092336 1.075053 3.040479 1.825929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768367 1.095593 0.112077 2 1 0 -0.973572 1.153250 1.175451 3 1 0 -1.181682 1.990437 -0.348281 4 6 0 0.764742 1.097843 -0.112264 5 1 0 1.174591 1.992081 0.351380 6 1 0 0.972843 1.157267 -1.175211 7 6 0 -1.421082 -0.125911 -0.474203 8 6 0 -2.144921 -0.995071 0.197181 9 1 0 -1.262975 -0.272485 -1.529717 10 1 0 -2.588193 -1.848011 -0.279776 11 1 0 -2.323942 -0.890207 1.252097 12 6 0 1.423299 -0.124937 0.474863 13 6 0 2.146883 -0.993337 -0.197788 14 1 0 1.263750 -0.273621 1.529839 15 1 0 2.587982 -1.848761 0.276970 16 1 0 2.327871 -0.885033 -1.251947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6178591 2.2642514 1.8193044 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4631538740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691432331 A.U. after 13 cycles Convg = 0.1790D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017300 0.000536162 0.002727946 2 1 -0.000644460 0.000507317 -0.000121471 3 1 -0.000857573 -0.000083619 -0.000246950 4 6 0.001340177 -0.001162850 -0.000540217 5 1 -0.000157000 -0.000552550 -0.000486562 6 1 -0.000163737 -0.000536015 -0.000230930 7 6 0.000624394 0.000661333 -0.003154021 8 6 -0.000171263 0.000662956 0.000747089 9 1 0.000069039 -0.000095027 0.000393773 10 1 -0.000353224 -0.000077981 0.000041520 11 1 0.000125712 -0.000017119 -0.000368058 12 6 -0.001028658 0.000383550 0.001585423 13 6 0.001122024 -0.000369930 -0.000172051 14 1 0.000373452 0.000285023 -0.000107289 15 1 0.000057997 -0.000140288 -0.000148299 16 1 -0.000354181 -0.000000961 0.000080098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154021 RMS 0.000808844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002259319 RMS 0.000589481 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.67D-04 DEPred=-5.70D-04 R= 4.69D-01 Trust test= 4.69D-01 RLast= 4.43D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00238 0.00335 0.01418 0.01423 Eigenvalues --- 0.03068 0.03070 0.03072 0.03228 0.04019 Eigenvalues --- 0.04451 0.05351 0.05457 0.09069 0.09645 Eigenvalues --- 0.12696 0.12817 0.13950 0.15964 0.16000 Eigenvalues --- 0.16003 0.16012 0.16161 0.21353 0.21943 Eigenvalues --- 0.22049 0.23515 0.27621 0.28505 0.31072 Eigenvalues --- 0.31857 0.31858 0.32388 0.32605 0.33812 Eigenvalues --- 0.33875 0.33875 0.33902 0.33908 0.35541 Eigenvalues --- 0.60488 0.69160 RFO step: Lambda=-3.08049677D-04 EMin= 2.04988103D-03 Quartic linear search produced a step of -0.31068. Iteration 1 RMS(Cart)= 0.06494205 RMS(Int)= 0.00097533 Iteration 2 RMS(Cart)= 0.00259282 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00001385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04946 0.00046 0.00079 -0.00021 0.00058 2.05003 R2 2.05581 -0.00077 -0.00087 0.00034 -0.00053 2.05529 R3 2.92801 0.00226 0.00381 -0.00241 0.00140 2.92941 R4 2.84203 0.00201 0.00909 -0.00410 0.00499 2.84703 R5 2.05503 -0.00049 -0.00042 0.00056 0.00014 2.05517 R6 2.04989 0.00023 0.00019 0.00019 0.00038 2.05027 R7 2.84942 -0.00021 0.00167 -0.00024 0.00142 2.85085 R8 2.48565 0.00054 -0.00272 0.00514 0.00242 2.48806 R9 2.03582 -0.00025 -0.00184 0.00225 0.00041 2.03623 R10 2.02781 0.00011 0.00063 -0.00005 0.00058 2.02839 R11 2.03169 -0.00036 -0.00096 0.00118 0.00022 2.03191 R12 2.48566 0.00043 -0.00277 0.00494 0.00217 2.48783 R13 2.03577 -0.00026 -0.00219 0.00285 0.00066 2.03642 R14 2.02802 0.00002 0.00061 -0.00034 0.00027 2.02828 R15 2.03156 -0.00029 -0.00116 0.00168 0.00052 2.03207 A1 1.87475 0.00016 -0.00072 0.00102 0.00035 1.87510 A2 1.90615 0.00023 0.00177 0.00504 0.00681 1.91296 A3 1.92121 -0.00047 -0.00166 0.00248 0.00085 1.92206 A4 1.88963 -0.00025 0.00287 -0.00481 -0.00197 1.88765 A5 1.91583 -0.00106 -0.00738 -0.00057 -0.00793 1.90789 A6 1.95430 0.00136 0.00489 -0.00309 0.00178 1.95608 A7 1.88849 0.00004 0.00444 -0.00464 -0.00022 1.88826 A8 1.90898 0.00016 -0.00014 0.00327 0.00313 1.91211 A9 1.95476 0.00088 0.00218 -0.00103 0.00114 1.95590 A10 1.87594 0.00004 -0.00093 0.00021 -0.00070 1.87524 A11 1.91371 -0.00088 -0.00586 0.00106 -0.00478 1.90892 A12 1.92004 -0.00027 0.00021 0.00110 0.00132 1.92136 A13 2.18529 -0.00085 -0.00253 -0.00034 -0.00286 2.18243 A14 2.01391 0.00011 -0.00119 -0.00018 -0.00137 2.01254 A15 2.08398 0.00074 0.00371 0.00053 0.00424 2.08822 A16 2.12431 0.00027 0.00290 0.00002 0.00292 2.12723 A17 2.12705 0.00000 -0.00058 0.00047 -0.00010 2.12695 A18 2.03182 -0.00027 -0.00232 -0.00049 -0.00282 2.02901 A19 2.18527 -0.00103 -0.00316 -0.00007 -0.00325 2.18202 A20 2.01369 0.00011 -0.00214 0.00075 -0.00140 2.01229 A21 2.08421 0.00092 0.00530 -0.00062 0.00466 2.08887 A22 2.12483 0.00016 0.00245 -0.00009 0.00236 2.12719 A23 2.12651 0.00011 -0.00015 0.00044 0.00029 2.12679 A24 2.03185 -0.00027 -0.00230 -0.00035 -0.00265 2.02920 D1 -0.98860 -0.00002 0.00482 -0.08495 -0.08012 -1.06873 D2 -3.02717 -0.00019 0.00351 -0.08438 -0.08087 -3.10803 D3 1.12272 -0.00055 0.00186 -0.08737 -0.08552 1.03720 D4 1.04763 0.00015 0.00656 -0.08366 -0.07709 0.97054 D5 -0.99093 -0.00002 0.00524 -0.08309 -0.07784 -1.06876 D6 -3.12423 -0.00038 0.00360 -0.08608 -0.08249 3.07647 D7 -3.12111 -0.00049 0.00236 -0.08954 -0.08719 3.07489 D8 1.12351 -0.00065 0.00104 -0.08897 -0.08793 1.03558 D9 -1.00979 -0.00101 -0.00060 -0.09197 -0.09258 -1.10237 D10 0.00871 -0.00038 0.03800 0.01550 0.05348 0.06220 D11 -3.13147 -0.00038 0.03541 0.01487 0.05025 -3.08122 D12 -2.05135 0.00036 0.04418 0.01310 0.05733 -1.99402 D13 1.09165 0.00035 0.04158 0.01247 0.05409 1.14574 D14 2.13260 0.00050 0.04245 0.02156 0.06400 2.19659 D15 -1.00759 0.00050 0.03985 0.02093 0.06076 -0.94683 D16 2.12925 0.00043 0.03904 0.02402 0.06306 2.19231 D17 -1.00504 0.00028 0.03569 0.01562 0.05130 -0.95374 D18 -2.05726 0.00046 0.04205 0.01823 0.06030 -1.99696 D19 1.09163 0.00030 0.03870 0.00983 0.04854 1.14017 D20 0.00227 -0.00018 0.03758 0.01978 0.05735 0.05962 D21 -3.13202 -0.00034 0.03422 0.01138 0.04559 -3.08643 D22 3.13835 0.00019 -0.00296 0.00415 0.00119 3.13954 D23 -0.00391 0.00007 -0.00301 0.00173 -0.00128 -0.00518 D24 -0.00471 0.00019 -0.00025 0.00481 0.00455 -0.00015 D25 3.13623 0.00007 -0.00029 0.00238 0.00209 3.13831 D26 -3.13747 -0.00008 -0.00413 -0.00361 -0.00774 3.13797 D27 0.00357 -0.00016 -0.00442 -0.00454 -0.00896 -0.00539 D28 -0.00345 0.00008 -0.00064 0.00511 0.00447 0.00102 D29 3.13759 0.00000 -0.00092 0.00418 0.00325 3.14085 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.178542 0.001800 NO RMS Displacement 0.065745 0.001200 NO Predicted change in Energy=-2.413884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683909 -1.345931 -0.032839 2 1 0 -1.327683 -0.986975 0.763128 3 1 0 0.225981 -0.750568 -0.009562 4 6 0 -0.300932 -2.824052 0.234621 5 1 0 0.240988 -2.869264 1.176450 6 1 0 0.370115 -3.171892 -0.543735 7 6 0 -1.361178 -1.169005 -1.366927 8 6 0 -2.531184 -0.593747 -1.550428 9 1 0 -0.817283 -1.552941 -2.214178 10 1 0 -2.966521 -0.492955 -2.526371 11 1 0 -3.105481 -0.201077 -0.730587 12 6 0 -1.513263 -3.718615 0.311381 13 6 0 -1.697676 -4.804637 -0.409536 14 1 0 -2.263345 -3.417458 1.024099 15 1 0 -2.580494 -5.407124 -0.311241 16 1 0 -0.972794 -5.136784 -1.131030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084831 0.000000 3 H 1.087611 1.751231 0.000000 4 C 1.550177 2.169883 2.153276 0.000000 5 H 2.153684 2.484870 2.428110 1.087549 0.000000 6 H 2.169358 3.060111 2.483732 1.084958 1.751369 7 C 1.506582 2.138082 2.129930 2.535401 3.453488 8 C 2.506248 2.637344 3.162406 3.624180 4.505416 9 H 2.195196 3.073302 2.567593 2.806948 3.788008 10 H 3.486487 3.708187 4.073421 4.490263 5.444800 11 H 2.767951 2.451404 3.452601 3.959434 4.685601 12 C 2.536916 2.774955 3.455036 1.508602 2.132402 13 C 3.623847 4.010808 4.505098 2.507698 3.165350 14 H 2.811220 2.617407 3.791767 2.196923 2.568153 15 H 4.490861 4.718213 5.445257 3.488070 4.076116 16 H 3.957278 4.575446 4.683337 2.768597 3.455341 6 7 8 9 10 6 H 0.000000 7 C 2.772468 0.000000 8 C 4.009712 1.316627 0.000000 9 H 2.611761 1.077526 2.073179 0.000000 10 H 4.716004 2.092482 1.073380 2.416663 0.000000 11 H 4.576070 2.093897 1.075242 3.043752 1.824649 12 C 2.139449 3.056200 3.777207 3.398967 4.535381 13 C 2.638110 3.774606 4.441617 3.821695 4.968054 14 H 3.074657 3.403888 3.830570 4.006739 4.653280 15 H 3.708964 4.534629 4.970575 4.645946 5.404154 16 H 2.451351 3.993715 4.821168 3.747176 5.242812 11 12 13 14 15 11 H 0.000000 12 C 3.999241 0.000000 13 C 4.824702 1.316500 0.000000 14 H 3.759418 1.077630 2.073537 0.000000 15 H 5.249227 2.092297 1.073322 2.417124 0.000000 16 H 5.391652 2.093767 1.075328 3.044041 1.824784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762044 1.069669 0.143451 2 1 0 -0.930029 1.087890 1.215043 3 1 0 -1.185377 1.982965 -0.268348 4 6 0 0.761185 1.070763 -0.144331 5 1 0 1.183393 1.985537 0.265171 6 1 0 0.928249 1.086843 -1.216229 7 6 0 -1.453204 -0.120466 -0.469462 8 6 0 -2.213531 -0.973057 0.185138 9 1 0 -1.292301 -0.252587 -1.526684 10 1 0 -2.683989 -1.804599 -0.304096 11 1 0 -2.395698 -0.876938 1.240468 12 6 0 1.454909 -0.119533 0.470343 13 6 0 2.212650 -0.973781 -0.184838 14 1 0 1.299333 -0.247093 1.529027 15 1 0 2.685731 -1.803410 0.304989 16 1 0 2.390895 -0.880177 -1.241151 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8189084 2.1599875 1.7708213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5667671584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691644051 A.U. after 11 cycles Convg = 0.2730D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001211078 0.000178532 0.000482461 2 1 -0.000180003 0.000000431 -0.000084270 3 1 -0.000422900 0.000081582 -0.000033370 4 6 -0.000000537 0.000050498 0.000625201 5 1 -0.000230158 -0.000357415 -0.000288498 6 1 -0.000169584 -0.000143093 -0.000029893 7 6 -0.001287213 0.000505262 -0.001502595 8 6 0.000651115 -0.000370302 0.000594415 9 1 -0.000272841 0.000176560 0.000397530 10 1 0.000202925 0.000030019 0.000029028 11 1 0.000247013 -0.000279766 -0.000279669 12 6 -0.000357364 -0.000841201 0.000129143 13 6 0.000608852 0.000710692 0.000105909 14 1 0.000350974 -0.000100074 -0.000515548 15 1 0.000038658 0.000071737 0.000123345 16 1 -0.000390014 0.000286538 0.000246810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502595 RMS 0.000472767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001297261 RMS 0.000306859 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 8 9 10 DE= -2.12D-04 DEPred=-2.41D-04 R= 8.77D-01 SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D+00 9.5256D-01 Trust test= 8.77D-01 RLast= 3.18D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00342 0.01422 0.01447 Eigenvalues --- 0.03066 0.03069 0.03073 0.03217 0.04014 Eigenvalues --- 0.04760 0.05349 0.05442 0.09094 0.09684 Eigenvalues --- 0.12708 0.12991 0.13969 0.15981 0.16000 Eigenvalues --- 0.16003 0.16012 0.16136 0.21227 0.21950 Eigenvalues --- 0.22037 0.23550 0.27753 0.28597 0.31197 Eigenvalues --- 0.31856 0.31862 0.32323 0.32594 0.33852 Eigenvalues --- 0.33875 0.33877 0.33903 0.33969 0.36179 Eigenvalues --- 0.60494 0.73663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.14959101D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94993 0.05007 Iteration 1 RMS(Cart)= 0.02519210 RMS(Int)= 0.00025647 Iteration 2 RMS(Cart)= 0.00034873 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05003 0.00005 -0.00003 0.00036 0.00033 2.05037 R2 2.05529 -0.00031 0.00003 -0.00077 -0.00074 2.05454 R3 2.92941 0.00034 -0.00007 0.00194 0.00187 2.93128 R4 2.84703 0.00089 -0.00025 0.00307 0.00282 2.84984 R5 2.05517 -0.00035 -0.00001 -0.00075 -0.00075 2.05442 R6 2.05027 -0.00004 -0.00002 0.00009 0.00007 2.05034 R7 2.85085 -0.00027 -0.00007 -0.00128 -0.00135 2.84949 R8 2.48806 -0.00130 -0.00012 -0.00125 -0.00137 2.48669 R9 2.03623 -0.00051 -0.00002 -0.00109 -0.00111 2.03512 R10 2.02839 -0.00011 -0.00003 -0.00004 -0.00007 2.02832 R11 2.03191 -0.00045 -0.00001 -0.00104 -0.00105 2.03086 R12 2.48783 -0.00118 -0.00011 -0.00109 -0.00120 2.48662 R13 2.03642 -0.00061 -0.00003 -0.00126 -0.00129 2.03513 R14 2.02828 -0.00006 -0.00001 0.00003 0.00001 2.02830 R15 2.03207 -0.00052 -0.00003 -0.00117 -0.00119 2.03088 A1 1.87510 -0.00003 -0.00002 0.00037 0.00035 1.87546 A2 1.91296 -0.00008 -0.00034 -0.00001 -0.00036 1.91260 A3 1.92206 -0.00010 -0.00004 -0.00282 -0.00286 1.91920 A4 1.88765 0.00034 0.00010 0.00348 0.00358 1.89123 A5 1.90789 -0.00013 0.00040 -0.00083 -0.00043 1.90746 A6 1.95608 0.00000 -0.00009 -0.00006 -0.00015 1.95592 A7 1.88826 0.00037 0.00001 0.00327 0.00328 1.89154 A8 1.91211 -0.00001 -0.00016 0.00048 0.00032 1.91243 A9 1.95590 0.00000 -0.00006 -0.00024 -0.00029 1.95561 A10 1.87524 -0.00001 0.00004 0.00046 0.00049 1.87572 A11 1.90892 -0.00025 0.00024 -0.00172 -0.00148 1.90744 A12 1.92136 -0.00010 -0.00007 -0.00213 -0.00219 1.91917 A13 2.18243 -0.00019 0.00014 -0.00134 -0.00119 2.18123 A14 2.01254 0.00011 0.00007 -0.00025 -0.00018 2.01235 A15 2.08822 0.00008 -0.00021 0.00159 0.00138 2.08960 A16 2.12723 -0.00013 -0.00015 -0.00026 -0.00040 2.12682 A17 2.12695 -0.00001 0.00001 -0.00001 0.00000 2.12695 A18 2.02901 0.00014 0.00014 0.00026 0.00041 2.02941 A19 2.18202 -0.00020 0.00016 -0.00130 -0.00114 2.18088 A20 2.01229 0.00012 0.00007 -0.00017 -0.00010 2.01219 A21 2.08887 0.00009 -0.00023 0.00148 0.00125 2.09011 A22 2.12719 -0.00012 -0.00012 -0.00028 -0.00040 2.12679 A23 2.12679 0.00001 -0.00001 0.00017 0.00015 2.12695 A24 2.02920 0.00011 0.00013 0.00011 0.00024 2.02945 D1 -1.06873 -0.00005 0.00401 -0.02199 -0.01798 -1.08670 D2 -3.10803 -0.00023 0.00405 -0.02464 -0.02059 -3.12862 D3 1.03720 -0.00010 0.00428 -0.02210 -0.01782 1.01938 D4 0.97054 0.00007 0.00386 -0.01958 -0.01572 0.95482 D5 -1.06876 -0.00012 0.00390 -0.02223 -0.01834 -1.08710 D6 3.07647 0.00002 0.00413 -0.01970 -0.01557 3.06090 D7 3.07489 0.00013 0.00437 -0.01834 -0.01397 3.06092 D8 1.03558 -0.00006 0.00440 -0.02099 -0.01659 1.01899 D9 -1.10237 0.00008 0.00464 -0.01846 -0.01382 -1.11619 D10 0.06220 -0.00006 -0.00268 -0.02306 -0.02573 0.03647 D11 -3.08122 -0.00006 -0.00252 -0.02271 -0.02522 -3.10644 D12 -1.99402 0.00011 -0.00287 -0.02136 -0.02423 -2.01825 D13 1.14574 0.00011 -0.00271 -0.02100 -0.02371 1.12203 D14 2.19659 -0.00023 -0.00320 -0.02512 -0.02832 2.16827 D15 -0.94683 -0.00023 -0.00304 -0.02477 -0.02781 -0.97464 D16 2.19231 -0.00022 -0.00316 -0.02304 -0.02619 2.16612 D17 -0.95374 -0.00014 -0.00257 -0.01853 -0.02110 -0.97484 D18 -1.99696 0.00009 -0.00302 -0.02025 -0.02326 -2.02023 D19 1.14017 0.00017 -0.00243 -0.01574 -0.01817 1.12200 D20 0.05962 -0.00014 -0.00287 -0.02198 -0.02485 0.03478 D21 -3.08643 -0.00005 -0.00228 -0.01747 -0.01975 -3.10618 D22 3.13954 -0.00010 -0.00006 -0.00196 -0.00202 3.13751 D23 -0.00518 -0.00009 0.00006 -0.00198 -0.00192 -0.00710 D24 -0.00015 -0.00010 -0.00023 -0.00233 -0.00256 -0.00271 D25 3.13831 -0.00009 -0.00010 -0.00234 -0.00245 3.13587 D26 3.13797 -0.00001 0.00039 0.00083 0.00122 3.13919 D27 -0.00539 -0.00009 0.00045 -0.00169 -0.00124 -0.00663 D28 0.00102 -0.00010 -0.00022 -0.00386 -0.00408 -0.00306 D29 3.14085 -0.00018 -0.00016 -0.00638 -0.00655 3.13430 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.101706 0.001800 NO RMS Displacement 0.025281 0.001200 NO Predicted change in Energy=-2.084290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679652 -1.344533 -0.030527 2 1 0 -1.332079 -0.988808 0.760066 3 1 0 0.226985 -0.745290 0.000455 4 6 0 -0.297025 -2.823728 0.237237 5 1 0 0.251520 -2.871575 1.174629 6 1 0 0.365913 -3.175291 -0.546428 7 6 0 -1.349230 -1.166089 -1.369969 8 6 0 -2.531478 -0.618801 -1.555331 9 1 0 -0.787877 -1.524083 -2.216446 10 1 0 -2.959861 -0.513441 -2.533825 11 1 0 -3.123084 -0.254898 -0.735252 12 6 0 -1.509949 -3.715375 0.323844 13 6 0 -1.712833 -4.785990 -0.413800 14 1 0 -2.244661 -3.422955 1.054938 15 1 0 -2.595646 -5.387351 -0.308713 16 1 0 -1.005703 -5.104818 -1.157634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085006 0.000000 3 H 1.087218 1.751282 0.000000 4 C 1.551166 2.170626 2.156514 0.000000 5 H 2.156696 2.494887 2.429069 1.087150 0.000000 6 H 2.170492 3.061178 2.494651 1.084996 1.751391 7 C 1.508072 2.137468 2.130631 2.537323 3.456308 8 C 2.506187 2.633728 3.169477 3.614938 4.502527 9 H 2.195949 3.072832 2.559515 2.819676 3.794137 10 H 3.486627 3.704776 4.078274 4.484072 5.443014 11 H 2.766642 2.445874 3.464782 3.940968 4.677884 12 C 2.536901 2.766965 3.455854 1.507886 2.130401 13 C 3.613584 3.992685 4.501307 2.505761 3.169665 14 H 2.819100 2.616262 3.793528 2.195676 2.559153 15 H 4.482499 4.699582 5.441651 3.486242 4.078700 16 H 3.939089 4.552541 4.676128 2.766092 3.465175 6 7 8 9 10 6 H 0.000000 7 C 2.767097 0.000000 8 C 3.993545 1.315900 0.000000 9 H 2.616616 1.076940 2.072861 0.000000 10 H 4.700635 2.091565 1.073342 2.416536 0.000000 11 H 4.553840 2.092772 1.074687 3.042690 1.824376 12 C 2.137271 3.064914 3.763455 3.431650 4.530000 13 C 2.633084 3.761669 4.397584 3.839937 4.929936 14 H 3.072590 3.431533 3.841751 4.053380 4.675041 15 H 3.704126 4.527568 4.929224 4.672506 5.370175 16 H 2.444991 3.959379 4.755050 3.740347 5.176233 11 12 13 14 15 11 H 0.000000 12 C 3.962171 0.000000 13 C 4.756358 1.315864 0.000000 14 H 3.743394 1.076945 2.073138 0.000000 15 H 5.177085 2.091499 1.073329 2.416938 0.000000 16 H 5.308808 2.092747 1.074696 3.042886 1.824392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760614 1.074021 0.148470 2 1 0 -0.921550 1.081166 1.221450 3 1 0 -1.187626 1.990402 -0.251466 4 6 0 0.761772 1.073947 -0.148948 5 1 0 1.189049 1.990416 0.250318 6 1 0 0.922520 1.080059 -1.221953 7 6 0 -1.458548 -0.111714 -0.468946 8 6 0 -2.191223 -0.983295 0.190696 9 1 0 -1.326209 -0.221368 -1.532084 10 1 0 -2.669483 -1.808802 -0.301104 11 1 0 -2.341864 -0.909828 1.252234 12 6 0 1.459229 -0.111408 0.469282 13 6 0 2.189815 -0.984648 -0.190410 14 1 0 1.326744 -0.220080 1.532508 15 1 0 2.666776 -1.810833 0.301487 16 1 0 2.339054 -0.912551 -1.252249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7554518 2.1826845 1.7820634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7100400525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691665706 A.U. after 10 cycles Convg = 0.8548D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223988 -0.000048113 0.000140100 2 1 0.000055485 -0.000087834 0.000021256 3 1 -0.000153196 -0.000067798 -0.000004977 4 6 0.000135805 0.000221302 0.000078436 5 1 -0.000027241 0.000021732 -0.000129659 6 1 0.000015548 0.000097685 0.000027480 7 6 -0.000210230 0.000080224 -0.000236399 8 6 0.000185215 -0.000109350 0.000053190 9 1 -0.000085800 0.000081340 0.000020697 10 1 0.000050088 -0.000060087 0.000024646 11 1 0.000077495 -0.000000549 -0.000029132 12 6 -0.000277161 -0.000174869 -0.000152966 13 6 -0.000058532 0.000181433 0.000065271 14 1 0.000041661 -0.000186496 -0.000027722 15 1 0.000016693 0.000043604 0.000032457 16 1 0.000010183 0.000007775 0.000117321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277161 RMS 0.000113929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000358586 RMS 0.000093513 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.17D-05 DEPred=-2.08D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 9.87D-02 DXNew= 5.0454D+00 2.9605D-01 Trust test= 1.04D+00 RLast= 9.87D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00338 0.01423 0.01481 Eigenvalues --- 0.03069 0.03071 0.03083 0.03359 0.04014 Eigenvalues --- 0.04815 0.05355 0.05452 0.09102 0.09972 Eigenvalues --- 0.12716 0.12952 0.13961 0.15999 0.15999 Eigenvalues --- 0.16003 0.16024 0.16210 0.20925 0.21955 Eigenvalues --- 0.22078 0.23418 0.27623 0.28927 0.31477 Eigenvalues --- 0.31852 0.31873 0.32532 0.32639 0.33853 Eigenvalues --- 0.33874 0.33875 0.33909 0.34050 0.35873 Eigenvalues --- 0.60480 0.71500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.11529040D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04719 -0.04839 0.00120 Iteration 1 RMS(Cart)= 0.00504025 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05037 -0.00005 0.00001 -0.00012 -0.00011 2.05026 R2 2.05454 -0.00017 -0.00003 -0.00054 -0.00058 2.05396 R3 2.93128 -0.00024 0.00009 -0.00076 -0.00068 2.93060 R4 2.84984 0.00014 0.00013 0.00050 0.00063 2.85047 R5 2.05442 -0.00013 -0.00004 -0.00040 -0.00043 2.05398 R6 2.05034 -0.00004 0.00000 -0.00011 -0.00011 2.05024 R7 2.84949 0.00029 -0.00007 0.00098 0.00091 2.85041 R8 2.48669 -0.00036 -0.00007 -0.00046 -0.00053 2.48616 R9 2.03512 -0.00009 -0.00005 -0.00022 -0.00028 2.03485 R10 2.02832 -0.00005 0.00000 -0.00012 -0.00013 2.02819 R11 2.03086 -0.00007 -0.00005 -0.00019 -0.00024 2.03063 R12 2.48662 -0.00031 -0.00006 -0.00037 -0.00042 2.48620 R13 2.03513 -0.00010 -0.00006 -0.00023 -0.00029 2.03484 R14 2.02830 -0.00003 0.00000 -0.00009 -0.00009 2.02821 R15 2.03088 -0.00008 -0.00006 -0.00021 -0.00027 2.03061 A1 1.87546 -0.00001 0.00002 0.00015 0.00017 1.87562 A2 1.91260 -0.00008 -0.00002 -0.00067 -0.00070 1.91190 A3 1.91920 0.00009 -0.00014 0.00053 0.00040 1.91960 A4 1.89123 0.00007 0.00017 0.00050 0.00067 1.89190 A5 1.90746 -0.00001 -0.00001 -0.00005 -0.00006 1.90740 A6 1.95592 -0.00007 -0.00001 -0.00043 -0.00044 1.95548 A7 1.89154 0.00001 0.00015 -0.00006 0.00010 1.89164 A8 1.91243 -0.00007 0.00001 -0.00063 -0.00062 1.91181 A9 1.95561 -0.00002 -0.00002 -0.00013 -0.00014 1.95546 A10 1.87572 -0.00001 0.00002 -0.00019 -0.00017 1.87556 A11 1.90744 0.00002 -0.00006 0.00031 0.00024 1.90768 A12 1.91917 0.00008 -0.00011 0.00069 0.00058 1.91975 A13 2.18123 -0.00002 -0.00005 -0.00016 -0.00022 2.18102 A14 2.01235 0.00008 -0.00001 0.00045 0.00044 2.01279 A15 2.08960 -0.00007 0.00006 -0.00028 -0.00022 2.08938 A16 2.12682 -0.00005 -0.00002 -0.00032 -0.00034 2.12648 A17 2.12695 -0.00001 0.00000 -0.00005 -0.00005 2.12689 A18 2.02941 0.00006 0.00002 0.00037 0.00040 2.02981 A19 2.18088 0.00007 -0.00005 0.00029 0.00024 2.18112 A20 2.01219 0.00010 0.00000 0.00063 0.00063 2.01281 A21 2.09011 -0.00017 0.00005 -0.00092 -0.00086 2.08925 A22 2.12679 -0.00003 -0.00002 -0.00021 -0.00023 2.12655 A23 2.12695 -0.00002 0.00001 -0.00011 -0.00011 2.12684 A24 2.02945 0.00006 0.00001 0.00033 0.00034 2.02979 D1 -1.08670 -0.00002 -0.00075 -0.00422 -0.00498 -1.09168 D2 -3.12862 0.00003 -0.00087 -0.00362 -0.00449 -3.13312 D3 1.01938 0.00000 -0.00074 -0.00396 -0.00470 1.01468 D4 0.95482 -0.00003 -0.00065 -0.00413 -0.00478 0.95004 D5 -1.08710 0.00002 -0.00077 -0.00353 -0.00430 -1.09140 D6 3.06090 -0.00002 -0.00064 -0.00387 -0.00451 3.05639 D7 3.06092 -0.00004 -0.00055 -0.00413 -0.00469 3.05623 D8 1.01899 0.00001 -0.00068 -0.00353 -0.00420 1.01479 D9 -1.11619 -0.00003 -0.00054 -0.00387 -0.00441 -1.12060 D10 0.03647 0.00003 -0.00128 -0.00292 -0.00420 0.03226 D11 -3.10644 0.00004 -0.00125 -0.00228 -0.00353 -3.10998 D12 -2.01825 -0.00001 -0.00121 -0.00339 -0.00460 -2.02285 D13 1.12203 -0.00001 -0.00118 -0.00275 -0.00393 1.11810 D14 2.16827 -0.00005 -0.00141 -0.00370 -0.00512 2.16315 D15 -0.97464 -0.00004 -0.00139 -0.00306 -0.00445 -0.97909 D16 2.16612 -0.00001 -0.00131 -0.00166 -0.00297 2.16315 D17 -0.97484 -0.00005 -0.00106 -0.00463 -0.00569 -0.98053 D18 -2.02023 0.00000 -0.00117 -0.00160 -0.00277 -2.02300 D19 1.12200 -0.00004 -0.00092 -0.00458 -0.00550 1.11650 D20 0.03478 0.00004 -0.00124 -0.00125 -0.00249 0.03228 D21 -3.10618 0.00000 -0.00099 -0.00423 -0.00521 -3.11140 D22 3.13751 0.00003 -0.00010 0.00148 0.00138 3.13889 D23 -0.00710 0.00003 -0.00009 0.00148 0.00139 -0.00571 D24 -0.00271 0.00003 -0.00013 0.00081 0.00068 -0.00203 D25 3.13587 0.00003 -0.00012 0.00081 0.00069 3.13656 D26 3.13919 -0.00003 0.00007 -0.00165 -0.00158 3.13761 D27 -0.00663 0.00005 -0.00005 0.00081 0.00077 -0.00587 D28 -0.00306 0.00002 -0.00020 0.00145 0.00125 -0.00181 D29 3.13430 0.00009 -0.00031 0.00391 0.00360 3.13790 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.017211 0.001800 NO RMS Displacement 0.005042 0.001200 NO Predicted change in Energy=-1.581550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679322 -1.344144 -0.029595 2 1 0 -1.333669 -0.990820 0.760410 3 1 0 0.226261 -0.744009 0.004074 4 6 0 -0.296495 -2.823209 0.236516 5 1 0 0.254271 -2.871694 1.172306 6 1 0 0.364722 -3.173838 -0.548942 7 6 0 -1.346441 -1.164556 -1.370485 8 6 0 -2.530848 -0.622954 -1.556779 9 1 0 -0.781672 -1.517048 -2.216812 10 1 0 -2.957595 -0.517661 -2.535921 11 1 0 -3.125720 -0.264006 -0.737044 12 6 0 -1.509926 -3.714763 0.325384 13 6 0 -1.716533 -4.783000 -0.414271 14 1 0 -2.240628 -3.426139 1.061759 15 1 0 -2.598690 -5.384688 -0.306079 16 1 0 -1.012374 -5.100497 -1.161278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084950 0.000000 3 H 1.086911 1.751097 0.000000 4 C 1.550808 2.169756 2.156473 0.000000 5 H 2.156286 2.495776 2.427467 1.086921 0.000000 6 H 2.169684 3.060147 2.495810 1.084939 1.751053 7 C 1.508405 2.138004 2.130649 2.536921 3.455776 8 C 2.506104 2.633995 3.170579 3.612391 4.501292 9 H 2.196427 3.073348 2.558487 2.821396 3.793991 10 H 3.486442 3.704972 4.079185 4.481452 5.441370 11 H 2.766234 2.445828 3.466329 3.937240 4.676537 12 C 2.536877 2.764087 3.455859 1.508370 2.130829 13 C 3.612411 3.988369 4.501434 2.506155 3.170865 14 H 2.821956 2.616135 3.794478 2.196407 2.558153 15 H 4.481787 4.695077 5.441732 3.486501 4.079234 16 H 3.937235 4.548138 4.676671 2.766289 3.466636 6 7 8 9 10 6 H 0.000000 7 C 2.764096 0.000000 8 C 3.988367 1.315621 0.000000 9 H 2.615523 1.076794 2.072358 0.000000 10 H 4.694801 2.091060 1.073274 2.415626 0.000000 11 H 4.548153 2.092384 1.074561 3.042103 1.824436 12 C 2.138071 3.066961 3.760865 3.438468 4.528164 13 C 2.634229 3.760911 4.390264 3.845720 4.922880 14 H 3.073412 3.439497 3.846924 4.064753 4.681516 15 H 3.705219 4.528863 4.923715 4.680929 5.365534 16 H 2.446091 3.955629 4.744532 3.742791 5.164873 11 12 13 14 15 11 H 0.000000 12 C 3.955663 0.000000 13 C 4.744607 1.315639 0.000000 14 H 3.744085 1.076791 2.072296 0.000000 15 H 5.165741 2.091125 1.073282 2.415596 0.000000 16 H 5.295078 2.092362 1.074553 3.042035 1.824425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760692 1.074437 0.150481 2 1 0 -0.918270 1.078718 1.223918 3 1 0 -1.188797 1.991561 -0.245734 4 6 0 0.760619 1.074450 -0.150548 5 1 0 1.188425 1.991752 0.245602 6 1 0 0.918101 1.078835 -1.223988 7 6 0 -1.460201 -0.109952 -0.468546 8 6 0 -2.186796 -0.985928 0.191442 9 1 0 -1.333999 -0.214869 -1.532760 10 1 0 -2.665326 -1.810612 -0.301330 11 1 0 -2.331841 -0.917025 1.253937 12 6 0 1.460110 -0.109900 0.468491 13 6 0 2.186747 -0.985965 -0.191370 14 1 0 1.335057 -0.214031 1.532914 15 1 0 2.666221 -1.809975 0.301626 16 1 0 2.331711 -0.917204 -1.253877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452455 2.1862378 1.7837735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7346493765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666864 A.U. after 9 cycles Convg = 0.4923D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039926 -0.000007503 -0.000052431 2 1 0.000001322 0.000016103 -0.000015435 3 1 0.000032307 0.000009025 0.000012842 4 6 -0.000043221 0.000064226 -0.000050465 5 1 -0.000005660 -0.000031212 0.000027812 6 1 -0.000011202 -0.000032983 0.000001917 7 6 0.000014432 -0.000014911 0.000104987 8 6 -0.000028500 0.000011136 -0.000039712 9 1 0.000016023 -0.000001943 -0.000011686 10 1 -0.000006485 0.000002208 -0.000008620 11 1 -0.000011097 0.000007349 0.000013967 12 6 0.000120916 -0.000054841 0.000061442 13 6 0.000016820 -0.000051151 0.000041703 14 1 -0.000031340 0.000050075 -0.000017307 15 1 -0.000022820 0.000025476 -0.000023301 16 1 -0.000001571 0.000008944 -0.000045713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120916 RMS 0.000037165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055140 RMS 0.000021644 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.16D-06 DEPred=-1.58D-06 R= 7.33D-01 SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D+00 6.3107D-02 Trust test= 7.33D-01 RLast= 2.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00163 0.00237 0.00337 0.01422 0.01629 Eigenvalues --- 0.03070 0.03071 0.03177 0.03471 0.04010 Eigenvalues --- 0.04827 0.05371 0.05454 0.09156 0.10029 Eigenvalues --- 0.12764 0.13019 0.13851 0.15997 0.16000 Eigenvalues --- 0.16002 0.16067 0.16246 0.21511 0.21948 Eigenvalues --- 0.22079 0.23563 0.27783 0.29052 0.31746 Eigenvalues --- 0.31847 0.31914 0.32530 0.32583 0.33857 Eigenvalues --- 0.33875 0.33884 0.33906 0.34032 0.35909 Eigenvalues --- 0.60517 0.71287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.90118022D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77850 0.24129 -0.02330 0.00351 Iteration 1 RMS(Cart)= 0.00056000 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05026 -0.00001 0.00003 -0.00005 -0.00002 2.05023 R2 2.05396 0.00003 0.00012 -0.00006 0.00006 2.05402 R3 2.93060 0.00003 0.00018 -0.00017 0.00001 2.93061 R4 2.85047 -0.00005 -0.00010 -0.00006 -0.00016 2.85031 R5 2.05398 0.00002 0.00008 -0.00004 0.00004 2.05402 R6 2.05024 0.00000 0.00002 -0.00002 0.00000 2.05024 R7 2.85041 -0.00005 -0.00023 0.00015 -0.00008 2.85032 R8 2.48616 0.00005 0.00008 -0.00002 0.00006 2.48622 R9 2.03485 0.00002 0.00004 0.00001 0.00004 2.03489 R10 2.02819 0.00001 0.00002 -0.00001 0.00001 2.02821 R11 2.03063 0.00002 0.00003 0.00001 0.00004 2.03067 R12 2.48620 0.00003 0.00006 -0.00003 0.00003 2.48623 R13 2.03484 0.00002 0.00004 0.00002 0.00005 2.03489 R14 2.02821 0.00000 0.00002 -0.00002 0.00000 2.02821 R15 2.03061 0.00003 0.00003 0.00003 0.00006 2.03067 A1 1.87562 0.00000 -0.00003 -0.00003 -0.00006 1.87557 A2 1.91190 0.00002 0.00012 -0.00007 0.00006 1.91196 A3 1.91960 -0.00002 -0.00015 0.00011 -0.00004 1.91956 A4 1.89190 -0.00002 -0.00007 -0.00004 -0.00011 1.89179 A5 1.90740 0.00001 0.00003 0.00011 0.00014 1.90754 A6 1.95548 0.00000 0.00009 -0.00008 0.00000 1.95548 A7 1.89164 0.00001 0.00004 0.00006 0.00010 1.89174 A8 1.91181 0.00002 0.00013 0.00003 0.00016 1.91198 A9 1.95546 0.00002 0.00002 0.00005 0.00007 1.95553 A10 1.87556 0.00000 0.00005 -0.00005 0.00000 1.87555 A11 1.90768 -0.00003 -0.00007 -0.00011 -0.00017 1.90751 A12 1.91975 -0.00003 -0.00018 0.00002 -0.00016 1.91959 A13 2.18102 0.00005 0.00003 0.00016 0.00019 2.18121 A14 2.01279 -0.00003 -0.00010 0.00004 -0.00006 2.01274 A15 2.08938 -0.00002 0.00006 -0.00020 -0.00013 2.08924 A16 2.12648 0.00000 0.00006 -0.00009 -0.00003 2.12645 A17 2.12689 0.00000 0.00001 -0.00001 0.00000 2.12689 A18 2.02981 0.00000 -0.00007 0.00010 0.00003 2.02984 A19 2.18112 0.00002 -0.00006 0.00018 0.00012 2.18124 A20 2.01281 -0.00003 -0.00014 0.00008 -0.00005 2.01276 A21 2.08925 0.00001 0.00020 -0.00026 -0.00006 2.08919 A22 2.12655 -0.00001 0.00003 -0.00013 -0.00010 2.12646 A23 2.12684 0.00001 0.00003 0.00002 0.00004 2.12688 A24 2.02979 0.00000 -0.00006 0.00011 0.00005 2.02984 D1 -1.09168 0.00001 0.00103 -0.00059 0.00044 -1.09124 D2 -3.13312 -0.00001 0.00087 -0.00058 0.00029 -3.13282 D3 1.01468 0.00000 0.00099 -0.00066 0.00033 1.01501 D4 0.95004 0.00001 0.00102 -0.00068 0.00034 0.95037 D5 -1.09140 -0.00001 0.00086 -0.00067 0.00019 -1.09121 D6 3.05639 0.00000 0.00098 -0.00075 0.00023 3.05662 D7 3.05623 0.00002 0.00107 -0.00062 0.00044 3.05667 D8 1.01479 0.00000 0.00091 -0.00061 0.00030 1.01509 D9 -1.12060 0.00001 0.00103 -0.00069 0.00034 -1.12027 D10 0.03226 -0.00001 0.00023 -0.00045 -0.00022 0.03205 D11 -3.10998 -0.00001 0.00011 -0.00044 -0.00033 -3.11031 D12 -2.02285 0.00000 0.00034 -0.00054 -0.00021 -2.02306 D13 1.11810 0.00000 0.00021 -0.00053 -0.00032 1.11777 D14 2.16315 0.00001 0.00035 -0.00052 -0.00017 2.16299 D15 -0.97909 0.00000 0.00022 -0.00051 -0.00028 -0.97937 D16 2.16315 -0.00002 -0.00008 -0.00021 -0.00029 2.16286 D17 -0.98053 0.00002 0.00066 0.00091 0.00158 -0.97895 D18 -2.02300 0.00000 -0.00006 -0.00018 -0.00023 -2.02324 D19 1.11650 0.00004 0.00069 0.00094 0.00163 1.11813 D20 0.03228 -0.00003 -0.00014 -0.00029 -0.00043 0.03185 D21 -3.11140 0.00000 0.00060 0.00083 0.00143 -3.10997 D22 3.13889 0.00000 -0.00035 0.00037 0.00002 3.13891 D23 -0.00571 0.00000 -0.00034 0.00036 0.00002 -0.00569 D24 -0.00203 0.00000 -0.00022 0.00036 0.00014 -0.00189 D25 3.13656 0.00000 -0.00021 0.00035 0.00014 3.13670 D26 3.13761 0.00006 0.00040 0.00145 0.00185 3.13946 D27 -0.00587 -0.00001 -0.00016 0.00048 0.00032 -0.00555 D28 -0.00181 0.00002 -0.00037 0.00029 -0.00009 -0.00190 D29 3.13790 -0.00005 -0.00094 -0.00068 -0.00162 3.13628 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-1.907875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679147 -1.344136 -0.029592 2 1 0 -1.333285 -0.990622 0.760484 3 1 0 0.226529 -0.744078 0.003879 4 6 0 -0.296280 -2.823170 0.236661 5 1 0 0.254354 -2.871686 1.172551 6 1 0 0.364978 -3.174006 -0.548670 7 6 0 -1.346573 -1.164756 -1.370262 8 6 0 -2.531098 -0.623343 -1.556570 9 1 0 -0.781855 -1.517170 -2.216687 10 1 0 -2.957910 -0.518304 -2.535719 11 1 0 -3.125968 -0.264320 -0.736836 12 6 0 -1.509585 -3.714819 0.325535 13 6 0 -1.716321 -4.783000 -0.414193 14 1 0 -2.241057 -3.425297 1.060835 15 1 0 -2.599274 -5.383691 -0.306976 16 1 0 -1.012166 -5.100629 -1.161196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084937 0.000000 3 H 1.086941 1.751073 0.000000 4 C 1.550812 2.169793 2.156418 0.000000 5 H 2.156381 2.495756 2.427609 1.086941 0.000000 6 H 2.169808 3.060253 2.495803 1.084940 1.751067 7 C 1.508321 2.137891 2.130700 2.536859 3.455789 8 C 2.506178 2.634082 3.170818 3.612385 4.501321 9 H 2.196332 3.073251 2.558402 2.821407 3.794124 10 H 3.486464 3.705057 4.079361 4.481381 5.441352 11 H 2.766428 2.446056 3.466708 3.937326 4.676611 12 C 2.536904 2.764329 3.455845 1.508326 2.130679 13 C 3.612400 3.988573 4.501371 2.506205 3.170873 14 H 2.821316 2.615703 3.794084 2.196355 2.558523 15 H 4.481276 4.694812 5.441306 3.486487 4.079505 16 H 3.937343 4.548421 4.676677 2.766463 3.466790 6 7 8 9 10 6 H 0.000000 7 C 2.764327 0.000000 8 C 3.988609 1.315652 0.000000 9 H 2.615839 1.076817 2.072325 0.000000 10 H 4.694966 2.091076 1.073282 2.415518 0.000000 11 H 4.548448 2.092429 1.074584 3.042113 1.824481 12 C 2.137919 3.066778 3.760722 3.438335 4.527928 13 C 2.634150 3.760648 4.389947 3.845498 4.922402 14 H 3.073283 3.438078 3.845241 4.063541 4.679710 15 H 3.705119 4.527610 4.922098 4.679743 5.363572 16 H 2.446137 3.955583 4.744425 3.742765 5.164585 11 12 13 14 15 11 H 0.000000 12 C 3.955663 0.000000 13 C 4.744435 1.315654 0.000000 14 H 3.742521 1.076819 2.072297 0.000000 15 H 5.164314 2.091082 1.073280 2.415478 0.000000 16 H 5.295104 2.092430 1.074587 3.042094 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760685 1.074562 0.150397 2 1 0 -0.918495 1.079008 1.223786 3 1 0 -1.188644 1.991714 -0.245991 4 6 0 0.760679 1.074576 -0.150388 5 1 0 1.188578 1.991735 0.246048 6 1 0 0.918508 1.079094 -1.223777 7 6 0 -1.460021 -0.109886 -0.468508 8 6 0 -2.186608 -0.986019 0.191341 9 1 0 -1.333836 -0.214774 -1.532750 10 1 0 -2.664944 -1.810737 -0.301578 11 1 0 -2.331821 -0.917187 1.253841 12 6 0 1.460103 -0.109831 0.468509 13 6 0 2.186627 -0.986021 -0.191341 14 1 0 1.333637 -0.214968 1.532695 15 1 0 2.664614 -1.810975 0.301517 16 1 0 2.331828 -0.917205 -1.253846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444024 2.1865988 1.7838925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7372612332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667002 A.U. after 7 cycles Convg = 0.7232D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020436 -0.000013686 -0.000010358 2 1 -0.000003161 0.000008093 0.000000683 3 1 0.000010266 0.000003457 -0.000002321 4 6 0.000003519 -0.000014840 0.000014917 5 1 0.000008423 -0.000000506 0.000011004 6 1 -0.000000843 -0.000008546 -0.000000222 7 6 0.000001569 0.000007967 0.000015945 8 6 -0.000001098 -0.000000699 -0.000004680 9 1 0.000006790 -0.000006473 -0.000000299 10 1 -0.000003917 0.000004021 -0.000000347 11 1 -0.000005100 0.000000245 0.000000884 12 6 -0.000013647 0.000027327 -0.000039485 13 6 -0.000004744 0.000014724 -0.000018400 14 1 0.000011356 0.000002345 0.000017647 15 1 0.000007794 -0.000014919 0.000011429 16 1 0.000003228 -0.000008509 0.000003603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039485 RMS 0.000011317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024619 RMS 0.000007119 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.37D-07 DEPred=-1.91D-07 R= 7.20D-01 Trust test= 7.20D-01 RLast= 3.93D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00168 0.00238 0.00341 0.01423 0.01882 Eigenvalues --- 0.03068 0.03070 0.03326 0.03929 0.04409 Eigenvalues --- 0.04809 0.05361 0.05450 0.09090 0.09864 Eigenvalues --- 0.12748 0.12955 0.14023 0.15994 0.16000 Eigenvalues --- 0.16000 0.16030 0.16202 0.20898 0.22067 Eigenvalues --- 0.22197 0.23516 0.27652 0.28888 0.31663 Eigenvalues --- 0.31868 0.31885 0.32511 0.32622 0.33857 Eigenvalues --- 0.33875 0.33884 0.33906 0.34043 0.35913 Eigenvalues --- 0.60494 0.71099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.07559979D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63804 0.28292 0.08025 -0.00314 0.00192 Iteration 1 RMS(Cart)= 0.00022170 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05023 0.00001 0.00002 0.00000 0.00001 2.05025 R2 2.05402 0.00001 0.00003 0.00001 0.00003 2.05405 R3 2.93061 0.00001 0.00005 -0.00001 0.00004 2.93065 R4 2.85031 -0.00001 0.00000 -0.00003 -0.00003 2.85028 R5 2.05402 0.00001 0.00002 0.00002 0.00004 2.05406 R6 2.05024 0.00000 0.00001 0.00000 0.00001 2.05025 R7 2.85032 -0.00002 -0.00005 -0.00001 -0.00006 2.85026 R8 2.48622 0.00001 0.00001 0.00000 0.00001 2.48623 R9 2.03489 0.00001 0.00000 0.00001 0.00001 2.03490 R10 2.02821 0.00000 0.00000 0.00000 0.00001 2.02822 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48623 0.00001 0.00002 -0.00001 0.00001 2.48623 R13 2.03489 0.00000 0.00000 0.00001 0.00001 2.03491 R14 2.02821 0.00000 0.00001 0.00000 0.00001 2.02821 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87557 0.00000 0.00001 -0.00002 -0.00001 1.87556 A2 1.91196 0.00001 0.00002 0.00004 0.00006 1.91202 A3 1.91956 -0.00001 -0.00002 0.00000 -0.00002 1.91954 A4 1.89179 -0.00001 -0.00001 -0.00005 -0.00005 1.89174 A5 1.90754 0.00000 -0.00003 0.00000 -0.00003 1.90752 A6 1.95548 0.00001 0.00003 0.00001 0.00004 1.95552 A7 1.89174 0.00000 -0.00004 0.00006 0.00002 1.89177 A8 1.91198 0.00001 -0.00002 0.00006 0.00005 1.91202 A9 1.95553 -0.00001 -0.00002 -0.00001 -0.00003 1.95550 A10 1.87555 0.00000 0.00002 -0.00001 0.00000 1.87556 A11 1.90751 0.00001 0.00005 -0.00004 0.00001 1.90752 A12 1.91959 0.00000 0.00001 -0.00006 -0.00005 1.91954 A13 2.18121 0.00001 -0.00005 0.00008 0.00003 2.18123 A14 2.01274 -0.00001 -0.00001 -0.00004 -0.00005 2.01269 A15 2.08924 0.00000 0.00006 -0.00004 0.00002 2.08926 A16 2.12645 0.00000 0.00003 0.00000 0.00003 2.12648 A17 2.12689 0.00000 0.00001 0.00000 0.00000 2.12689 A18 2.02984 -0.00001 -0.00004 0.00001 -0.00003 2.02981 A19 2.18124 0.00000 -0.00006 0.00005 0.00000 2.18123 A20 2.01276 -0.00001 -0.00003 -0.00004 -0.00007 2.01269 A21 2.08919 0.00001 0.00008 -0.00001 0.00007 2.08926 A22 2.12646 0.00000 0.00005 -0.00003 0.00002 2.12647 A23 2.12688 0.00000 -0.00001 0.00002 0.00001 2.12690 A24 2.02984 0.00000 -0.00004 0.00001 -0.00003 2.02981 D1 -1.09124 0.00000 0.00037 -0.00005 0.00032 -1.09092 D2 -3.13282 0.00000 0.00038 -0.00010 0.00028 -3.13255 D3 1.01501 0.00000 0.00039 -0.00006 0.00033 1.01534 D4 0.95037 0.00000 0.00039 -0.00007 0.00032 0.95069 D5 -1.09121 0.00000 0.00040 -0.00013 0.00027 -1.09094 D6 3.05662 0.00000 0.00041 -0.00008 0.00033 3.05695 D7 3.05667 0.00000 0.00036 -0.00009 0.00027 3.05694 D8 1.01509 0.00000 0.00037 -0.00014 0.00023 1.01532 D9 -1.12027 0.00000 0.00039 -0.00010 0.00029 -1.11998 D10 0.03205 0.00000 0.00028 -0.00025 0.00003 0.03208 D11 -3.11031 0.00000 0.00027 -0.00023 0.00004 -3.11027 D12 -2.02306 0.00000 0.00030 -0.00023 0.00006 -2.02299 D13 1.11777 0.00000 0.00029 -0.00022 0.00008 1.11785 D14 2.16299 0.00000 0.00031 -0.00019 0.00012 2.16311 D15 -0.97937 0.00000 0.00030 -0.00017 0.00014 -0.97923 D16 2.16286 0.00001 0.00019 0.00000 0.00018 2.16304 D17 -0.97895 -0.00001 -0.00024 -0.00010 -0.00035 -0.97930 D18 -2.02324 0.00001 0.00016 0.00004 0.00020 -2.02303 D19 1.11813 -0.00001 -0.00027 -0.00006 -0.00033 1.11780 D20 0.03185 0.00001 0.00021 -0.00003 0.00018 0.03203 D21 -3.10997 -0.00001 -0.00022 -0.00013 -0.00035 -3.11032 D22 3.13891 0.00000 -0.00012 0.00008 -0.00004 3.13887 D23 -0.00569 0.00000 -0.00012 0.00008 -0.00004 -0.00573 D24 -0.00189 0.00000 -0.00012 0.00006 -0.00005 -0.00194 D25 3.13670 0.00000 -0.00011 0.00006 -0.00005 3.13665 D26 3.13946 -0.00002 -0.00053 -0.00006 -0.00059 3.13887 D27 -0.00555 0.00000 -0.00016 -0.00001 -0.00017 -0.00572 D28 -0.00190 -0.00001 -0.00008 0.00004 -0.00004 -0.00194 D29 3.13628 0.00002 0.00029 0.00009 0.00038 3.13666 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.308505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3157 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.462 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5472 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9827 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3918 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.2941 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.041 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3889 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5482 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.0437 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4612 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.2921 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.9844 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.9739 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3213 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7048 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8366 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8618 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3014 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.9756 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.3227 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7017 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8371 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8614 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3012 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.5237 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4976 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 58.1555 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 54.4523 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.5217 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 175.1315 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 175.1342 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.1603 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -64.1865 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 1.8363 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -178.2075 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -115.9125 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 64.0437 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 123.93 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -56.1137 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 123.9229 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -56.0899 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -115.9229 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 64.0643 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 1.8248 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -178.188 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.8464 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.3258 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1081 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.7197 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.8778 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -0.3178 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1088 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679147 -1.344136 -0.029592 2 1 0 -1.333285 -0.990622 0.760484 3 1 0 0.226529 -0.744078 0.003879 4 6 0 -0.296280 -2.823170 0.236661 5 1 0 0.254354 -2.871686 1.172551 6 1 0 0.364978 -3.174006 -0.548670 7 6 0 -1.346573 -1.164756 -1.370262 8 6 0 -2.531098 -0.623343 -1.556570 9 1 0 -0.781855 -1.517170 -2.216687 10 1 0 -2.957910 -0.518304 -2.535719 11 1 0 -3.125968 -0.264320 -0.736836 12 6 0 -1.509585 -3.714819 0.325535 13 6 0 -1.716321 -4.783000 -0.414193 14 1 0 -2.241057 -3.425297 1.060835 15 1 0 -2.599274 -5.383691 -0.306976 16 1 0 -1.012166 -5.100629 -1.161196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084937 0.000000 3 H 1.086941 1.751073 0.000000 4 C 1.550812 2.169793 2.156418 0.000000 5 H 2.156381 2.495756 2.427609 1.086941 0.000000 6 H 2.169808 3.060253 2.495803 1.084940 1.751067 7 C 1.508321 2.137891 2.130700 2.536859 3.455789 8 C 2.506178 2.634082 3.170818 3.612385 4.501321 9 H 2.196332 3.073251 2.558402 2.821407 3.794124 10 H 3.486464 3.705057 4.079361 4.481381 5.441352 11 H 2.766428 2.446056 3.466708 3.937326 4.676611 12 C 2.536904 2.764329 3.455845 1.508326 2.130679 13 C 3.612400 3.988573 4.501371 2.506205 3.170873 14 H 2.821316 2.615703 3.794084 2.196355 2.558523 15 H 4.481276 4.694812 5.441306 3.486487 4.079505 16 H 3.937343 4.548421 4.676677 2.766463 3.466790 6 7 8 9 10 6 H 0.000000 7 C 2.764327 0.000000 8 C 3.988609 1.315652 0.000000 9 H 2.615839 1.076817 2.072325 0.000000 10 H 4.694966 2.091076 1.073282 2.415518 0.000000 11 H 4.548448 2.092429 1.074584 3.042113 1.824481 12 C 2.137919 3.066778 3.760722 3.438335 4.527928 13 C 2.634150 3.760648 4.389947 3.845498 4.922402 14 H 3.073283 3.438078 3.845241 4.063541 4.679710 15 H 3.705119 4.527610 4.922098 4.679743 5.363572 16 H 2.446137 3.955583 4.744425 3.742765 5.164585 11 12 13 14 15 11 H 0.000000 12 C 3.955663 0.000000 13 C 4.744435 1.315654 0.000000 14 H 3.742521 1.076819 2.072297 0.000000 15 H 5.164314 2.091082 1.073280 2.415478 0.000000 16 H 5.295104 2.092430 1.074587 3.042094 1.824480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760685 1.074562 0.150397 2 1 0 -0.918495 1.079008 1.223786 3 1 0 -1.188644 1.991714 -0.245991 4 6 0 0.760679 1.074576 -0.150388 5 1 0 1.188578 1.991735 0.246048 6 1 0 0.918508 1.079094 -1.223777 7 6 0 -1.460021 -0.109886 -0.468508 8 6 0 -2.186608 -0.986019 0.191341 9 1 0 -1.333836 -0.214774 -1.532750 10 1 0 -2.664944 -1.810737 -0.301578 11 1 0 -2.331821 -0.917187 1.253841 12 6 0 1.460103 -0.109831 0.468509 13 6 0 2.186627 -0.986021 -0.191341 14 1 0 1.333637 -0.214968 1.532695 15 1 0 2.664614 -1.810975 0.301517 16 1 0 2.331828 -0.917205 -1.253846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444024 2.1865988 1.7838925 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35712 0.36481 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50065 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90491 0.93241 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01702 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12179 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40328 1.40428 1.44117 Alpha virt. eigenvalues -- 1.46236 1.48698 1.62140 1.62821 1.65847 Alpha virt. eigenvalues -- 1.72966 1.76962 1.97845 2.18681 2.25565 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458617 0.391220 0.387703 0.248420 -0.045027 -0.041203 2 H 0.391220 0.501010 -0.023223 -0.041207 -0.001293 0.002909 3 H 0.387703 -0.023223 0.503798 -0.045022 -0.001410 -0.001292 4 C 0.248420 -0.041207 -0.045022 5.458615 0.387694 0.391219 5 H -0.045027 -0.001293 -0.001410 0.387694 0.503824 -0.023226 6 H -0.041203 0.002909 -0.001292 0.391219 -0.023226 0.501008 7 C 0.267091 -0.050526 -0.048811 -0.090304 0.003923 -0.001260 8 C -0.078349 0.001954 0.000533 0.000849 -0.000049 0.000081 9 H -0.041255 0.002267 -0.000154 -0.000405 -0.000024 0.001946 10 H 0.002631 0.000056 -0.000064 -0.000071 0.000001 0.000001 11 H -0.001964 0.002358 0.000080 0.000001 0.000000 0.000004 12 C -0.090285 -0.001259 0.003922 0.267102 -0.048817 -0.050520 13 C 0.000846 0.000081 -0.000049 -0.078345 0.000535 0.001953 14 H -0.000405 0.001947 -0.000024 -0.041253 -0.000154 0.002267 15 H -0.000071 0.000001 0.000001 0.002631 -0.000064 0.000056 16 H 0.000001 0.000004 0.000000 -0.001964 0.000080 0.002358 7 8 9 10 11 12 1 C 0.267091 -0.078349 -0.041255 0.002631 -0.001964 -0.090285 2 H -0.050526 0.001954 0.002267 0.000056 0.002358 -0.001259 3 H -0.048811 0.000533 -0.000154 -0.000064 0.000080 0.003922 4 C -0.090304 0.000849 -0.000405 -0.000071 0.000001 0.267102 5 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.048817 6 H -0.001260 0.000081 0.001946 0.000001 0.000004 -0.050520 7 C 5.266745 0.549001 0.398153 -0.051150 -0.055068 0.001766 8 C 0.549001 5.187665 -0.040208 0.396375 0.399980 0.000695 9 H 0.398153 -0.040208 0.461017 -0.002165 0.002328 0.000186 10 H -0.051150 0.396375 -0.002165 0.467188 -0.021815 0.000006 11 H -0.055068 0.399980 0.002328 -0.021815 0.471995 0.000027 12 C 0.001766 0.000695 0.000186 0.000006 0.000027 5.266724 13 C 0.000696 -0.000064 0.000060 0.000004 0.000000 0.548998 14 H 0.000186 0.000060 0.000019 0.000001 0.000028 0.398154 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051149 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055069 13 14 15 16 1 C 0.000846 -0.000405 -0.000071 0.000001 2 H 0.000081 0.001947 0.000001 0.000004 3 H -0.000049 -0.000024 0.000001 0.000000 4 C -0.078345 -0.041253 0.002631 -0.001964 5 H 0.000535 -0.000154 -0.000064 0.000080 6 H 0.001953 0.002267 0.000056 0.002358 7 C 0.000696 0.000186 0.000006 0.000027 8 C -0.000064 0.000060 0.000004 0.000000 9 H 0.000060 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.548998 0.398154 -0.051149 -0.055069 13 C 5.187667 -0.040215 0.396376 0.399978 14 H -0.040215 0.461022 -0.002165 0.002328 15 H 0.396376 -0.002165 0.467184 -0.021816 16 H 0.399978 0.002328 -0.021816 0.471999 Mulliken atomic charges: 1 1 C -0.457969 2 H 0.213702 3 H 0.224014 4 C -0.457961 5 H 0.224008 6 H 0.213699 7 C -0.190475 8 C -0.418526 9 H 0.218208 10 H 0.209003 11 H 0.202047 12 C -0.190481 13 C -0.418521 14 H 0.218204 15 H 0.209006 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020254 4 C -0.020254 7 C 0.027732 8 C -0.007476 12 C 0.027723 13 C -0.007471 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.3801 Z= -0.0001 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7372 YY= -38.3895 ZZ= -36.3675 XY= -0.0004 XZ= -0.6186 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9058 YY= 0.4419 ZZ= 2.4639 XY= -0.0004 XZ= -0.6186 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 1.2366 ZZZ= -0.0006 XYY= 0.0007 XXY= -8.2159 XXZ= -0.0019 XZZ= -0.0012 YZZ= -0.8686 YYZ= 0.0001 XYZ= -0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1990 YYYY= -250.2968 ZZZZ= -92.9488 XXXY= 0.0073 XXXZ= -8.4419 YYYX= -0.0064 YYYZ= -0.0006 ZZZX= -3.2476 ZZZY= -0.0010 XXYY= -136.6651 XXZZ= -121.0245 YYZZ= -59.6725 XXYZ= 0.0008 YYXZ= 3.8704 ZZXY= -0.0003 N-N= 2.187372612332D+02 E-N=-9.757256118038D+02 KE= 2.312793724157D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|MAW210|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||gauche_maw||0,1|C,-0.6791473703,-1.3441358652 ,-0.0295916351|H,-1.3332854949,-0.9906216993,0.760483899|H,0.226529317 5,-0.7440777851,0.0038785421|C,-0.29628048,-2.8231695667,0.2366614499| H,0.2543539295,-2.8716858701,1.1725506872|H,0.3649775259,-3.1740064743 ,-0.5486701755|C,-1.3465725614,-1.1647558944,-1.3702624775|C,-2.531098 2032,-0.6233429652,-1.5565701822|H,-0.7818552532,-1.5171696683,-2.2166 866622|H,-2.9579102251,-0.5183040678,-2.5357192389|H,-3.1259676146,-0. 2643202715,-0.7368360271|C,-1.5095854921,-3.714819312,0.325534688|C,-1 .7163213575,-4.7829997406,-0.4141931478|H,-2.2410567403,-3.4252966566, 1.0608349732|H,-2.5992737686,-5.3836911441,-0.3069759185|H,-1.01216552 17,-5.1006293689,-1.1611956144||Version=EM64W-G09RevC.01|State=1-A|HF= -231.691667|RMSD=7.232e-009|RMSF=1.132e-005|Dipole=0.1187136,0.0451624 ,0.0789126|Quadrupole=0.885526,-1.6261317,0.7406056,-0.123733,-0.76628 66,1.2984133|PG=C01 [X(C6H10)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:49:45 2012.