Entering Link 1 = C:\G09W\l1.exe PID= 1936. 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 30-Jan-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\react_gauche_opt_3 21G.chk ---------------------------------------------------------- # opt=tight hf/3-21g geom=connectivity int(grid=ultrafine) ---------------------------------------------------------- 1/7=10,18=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=1,75=-5/1,2,3; 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; 1/7=10,18=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=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=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_optimisation_321G ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.19039 -0.04308 -0.06058 H 2.46048 -1.07843 -0.06034 H 2.58632 0.42901 0.81421 C 0.65591 0.08713 -0.06424 H 0.38582 1.12248 -0.06448 H 0.25576 -0.38566 0.80827 C 0.08607 -0.59233 -1.32329 C -1.14956 -1.14808 -1.29293 H 0.66573 -0.62562 -2.22206 H -1.54549 -1.62018 -2.16773 H -1.72923 -1.11479 -0.39416 C 2.7663 0.63737 -1.31633 C 4.00177 1.1931 -1.27957 H 2.19098 0.67138 -2.21786 H 4.40191 1.66589 -2.15207 H 4.57709 1.1591 -0.37804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -150.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0002 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 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 2.190389 -0.043084 -0.060585 2 1 0 2.460479 -1.078435 -0.060344 3 1 0 2.586318 0.429007 0.814212 4 6 0 0.655908 0.087130 -0.064235 5 1 0 0.385818 1.122481 -0.064476 6 1 0 0.255762 -0.385655 0.808265 7 6 0 0.086066 -0.592328 -1.323289 8 6 0 -1.149565 -1.148083 -1.292930 9 1 0 0.665730 -0.625623 -2.222055 10 1 0 -1.545493 -1.620177 -2.167727 11 1 0 -1.729230 -1.114787 -0.394165 12 6 0 2.766299 0.637374 -1.316333 13 6 0 4.001767 1.193102 -1.279570 14 1 0 2.190979 0.671383 -2.217860 15 1 0 4.401913 1.665886 -2.152072 16 1 0 4.577086 1.159095 -0.378043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 C 3.727598 3.815302 4.569911 2.509019 3.003658 9 H 2.708485 2.845902 3.744306 2.272510 2.790944 10 H 4.569910 4.558767 5.492083 3.490808 3.959267 11 H 4.077159 4.203143 4.739982 2.691159 3.096367 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 3.003658 2.640315 3.727598 3.815302 14 H 2.272510 2.790944 3.067328 2.708485 2.845902 15 H 3.490808 3.959266 3.691219 4.569911 4.558768 16 H 2.691159 3.096369 2.432624 4.077158 4.203141 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691218 2.105120 1.070000 2.425200 0.000000 11 H 2.432625 2.105120 1.070000 3.052261 1.853294 12 C 3.444314 2.948875 4.303765 2.613022 4.940947 13 C 4.569911 4.303765 5.658405 3.914739 6.282950 14 H 3.744306 2.613022 3.914739 2.002156 4.383490 15 H 5.492084 4.940947 6.282950 4.383489 6.794858 16 H 4.739981 4.912254 6.241363 4.678067 6.957966 11 12 13 14 15 11 H 0.000000 12 C 4.912254 0.000000 13 C 6.241363 1.355200 0.000000 14 H 4.678066 1.070000 2.105120 0.000000 15 H 6.957966 2.105120 1.070000 2.425200 0.000000 16 H 6.703761 2.105120 1.070000 3.052261 1.853294 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 0.680316 0.808373 0.360652 2 1 0 0.522938 0.808373 1.419015 3 1 0 1.231693 1.682025 0.082054 4 6 0 -0.680316 0.808373 -0.360651 5 1 0 -0.522938 0.808374 -1.419014 6 1 0 -1.231693 1.682025 -0.082052 7 6 0 -1.473886 -0.449031 0.040322 8 6 0 -2.828403 -0.415471 0.067256 9 1 0 -0.955802 -1.349181 0.297655 10 1 0 -3.379779 -1.289122 0.345856 11 1 0 -3.346487 0.484678 -0.190080 12 6 0 1.473886 -0.449031 -0.040322 13 6 0 2.828403 -0.415471 -0.067256 14 1 0 0.955802 -1.349181 -0.297656 15 1 0 3.379779 -1.289123 -0.345853 16 1 0 3.346487 0.484679 0.190075 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 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 215.1012858679 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.677645829 A.U. after 11 cycles Convg = 0.5513D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.382174 0.394714 0.246963 -0.046047 -0.039094 2 H 0.382174 0.494434 -0.021360 -0.046047 0.003395 -0.001184 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001184 -0.001680 4 C 0.246963 -0.046047 -0.039094 5.447862 0.382174 0.394714 5 H -0.046047 0.003395 -0.001184 0.382174 0.494434 -0.021360 6 H -0.039094 -0.001184 -0.001680 0.394714 -0.021360 0.480653 7 C -0.089054 -0.000425 0.003850 0.271423 -0.047962 -0.045519 8 C 0.002651 0.000196 -0.000049 -0.082277 -0.001212 -0.000418 9 H -0.003955 0.000596 0.000028 -0.031168 0.001158 0.001492 10 H -0.000076 -0.000003 0.000000 0.002596 -0.000061 0.000067 11 H 0.000017 0.000008 0.000000 -0.001381 0.000271 0.001521 12 C 0.271423 -0.047962 -0.045519 -0.089054 -0.000425 0.003850 13 C -0.082277 -0.001212 -0.000418 0.002651 0.000196 -0.000049 14 H -0.031168 0.001158 0.001492 -0.003955 0.000596 0.000028 15 H 0.002596 -0.000061 0.000067 -0.000076 -0.000003 0.000000 16 H -0.001381 0.000271 0.001521 0.000017 0.000008 0.000000 7 8 9 10 11 12 1 C -0.089054 0.002651 -0.003955 -0.000076 0.000017 0.271423 2 H -0.000425 0.000196 0.000596 -0.000003 0.000008 -0.047962 3 H 0.003850 -0.000049 0.000028 0.000000 0.000000 -0.045519 4 C 0.271423 -0.082277 -0.031168 0.002596 -0.001381 -0.089054 5 H -0.047962 -0.001212 0.001158 -0.000061 0.000271 -0.000425 6 H -0.045519 -0.000418 0.001492 0.000067 0.001521 0.003850 7 C 5.310822 0.541371 0.397435 -0.051928 -0.054292 -0.005609 8 C 0.541371 5.206050 -0.038142 0.394706 0.400285 0.000171 9 H 0.397435 -0.038142 0.441025 -0.001078 0.001924 0.000052 10 H -0.051928 0.394706 -0.001078 0.464413 -0.018839 0.000002 11 H -0.054292 0.400285 0.001924 -0.018839 0.462818 -0.000003 12 C -0.005609 0.000171 0.000052 0.000002 -0.000003 5.310822 13 C 0.000171 -0.000001 0.000108 0.000000 0.000000 0.541371 14 H 0.000052 0.000108 0.002286 -0.000003 0.000000 0.397435 15 H 0.000002 0.000000 -0.000003 0.000000 0.000000 -0.051928 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.054292 13 14 15 16 1 C -0.082277 -0.031168 0.002596 -0.001381 2 H -0.001212 0.001158 -0.000061 0.000271 3 H -0.000418 0.001492 0.000067 0.001521 4 C 0.002651 -0.003955 -0.000076 0.000017 5 H 0.000196 0.000596 -0.000003 0.000008 6 H -0.000049 0.000028 0.000000 0.000000 7 C 0.000171 0.000052 0.000002 -0.000003 8 C -0.000001 0.000108 0.000000 0.000000 9 H 0.000108 0.002286 -0.000003 0.000000 10 H 0.000000 -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541371 0.397435 -0.051928 -0.054292 13 C 5.206050 -0.038142 0.394706 0.400285 14 H -0.038142 0.441025 -0.001078 0.001924 15 H 0.394706 -0.001078 0.464413 -0.018839 16 H 0.400285 0.001924 -0.018839 0.462818 Mulliken atomic charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.236024 6 H 0.226979 7 C -0.230333 8 C -0.423438 9 H 0.228242 10 H 0.210204 11 H 0.207670 12 C -0.230333 13 C -0.423438 14 H 0.228242 15 H 0.210204 16 H 0.207670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 4 C 0.007656 7 C -0.002091 8 C -0.005565 12 C -0.002091 13 C -0.005565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= -0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= 3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1754 XXXY= 0.0000 XXXZ= -3.0503 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= -0.0001 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012858679D+02 E-N=-9.682573669395D+02 KE= 2.311354237076D+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 -0.009741883 0.014737212 -0.023804808 2 1 0.002141467 -0.010675792 0.001141036 3 1 0.006645638 0.002533231 0.006979673 4 6 0.009856579 -0.014718134 -0.023769213 5 1 -0.002146944 0.010674900 0.001139199 6 1 -0.006679240 -0.002538769 0.006945485 7 6 -0.055030346 -0.017109276 0.023302560 8 6 0.050218180 0.019413671 -0.008664855 9 1 0.000304951 0.000259486 0.000549282 10 1 -0.005361101 -0.001880308 0.000815287 11 1 -0.004600751 -0.002656198 -0.000353548 12 6 0.054917219 0.017090621 0.023581455 13 6 -0.050175805 -0.019406555 -0.008922465 14 1 -0.000307507 -0.000260117 0.000547535 15 1 0.005357033 0.001879804 0.000842693 16 1 0.004602511 0.002656226 -0.000329316 ------------------------------------------------------------------- Cartesian Forces: Max 0.055030346 RMS 0.018254651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989245 RMS 0.009867329 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546393D-02 EMin= 2.36824031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251293 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R2 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R3 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R4 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R5 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R6 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R7 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R8 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R9 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R10 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R11 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R12 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R13 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R14 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R15 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 A1 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A2 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A3 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A4 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A5 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A6 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A7 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A8 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A12 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A13 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A14 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A17 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A18 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A19 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A20 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A23 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D2 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D5 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D6 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D7 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D8 -3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D9 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D10 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D11 1.57080 0.00289 0.00000 0.02422 0.02478 1.59558 D12 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D13 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D14 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D15 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D16 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D17 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D18 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D19 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D20 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D21 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D22 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D23 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D24 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D25 -3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D26 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D27 0.00000 -0.00021 0.00000 -0.00314 -0.00313 -0.00314 D28 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D29 3.14159 -0.00045 0.00000 -0.01059 -0.01060 3.13099 Item Value Threshold Converged? Maximum Force 0.042989 0.000015 NO RMS Force 0.009867 0.000010 NO Maximum Displacement 0.404163 0.000060 NO RMS Displacement 0.147551 0.000040 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202593 -0.030461 -0.172976 2 1 0 2.474523 -1.080429 -0.178629 3 1 0 2.580693 0.410872 0.740285 4 6 0 0.644246 0.074598 -0.176695 5 1 0 0.372344 1.124570 -0.182827 6 1 0 0.261743 -0.367460 0.734380 7 6 0 -0.056386 -0.655723 -1.322344 8 6 0 -1.247446 -1.199678 -1.205432 9 1 0 0.452038 -0.731749 -2.260293 10 1 0 -1.711725 -1.704677 -2.030363 11 1 0 -1.786284 -1.153910 -0.278853 12 6 0 2.908744 0.700768 -1.314650 13 6 0 4.099225 1.244627 -1.191560 14 1 0 2.404853 0.777539 -2.254982 15 1 0 4.567480 1.750278 -2.013839 16 1 0 4.633585 1.198123 -0.262427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084624 0.000000 3 H 1.082488 1.754894 0.000000 4 C 1.561889 2.164256 2.168816 0.000000 5 H 2.164256 3.046506 2.497661 1.084625 0.000000 6 H 2.168816 2.497661 2.446092 1.082488 1.754894 7 C 2.610552 2.809619 3.513723 1.528648 2.156792 8 C 3.786265 3.862849 4.586321 2.502115 3.011905 9 H 2.813030 2.923243 3.852302 2.242436 2.787138 10 H 4.644865 4.619879 5.529638 3.486044 3.970059 11 H 4.145418 4.262620 4.749493 2.725279 3.140122 12 C 1.528648 2.156792 2.101051 2.610552 2.809619 13 C 2.502115 3.011904 2.594824 3.786265 3.862849 14 H 2.242436 2.787138 3.022745 2.813030 2.923243 15 H 3.486044 3.970058 3.650552 4.644865 4.619880 16 H 2.725279 3.140122 2.416518 4.145417 4.262619 6 7 8 9 10 6 H 0.000000 7 C 2.101051 0.000000 8 C 2.594824 1.314602 0.000000 9 H 3.022745 1.069591 2.054248 0.000000 10 H 3.650552 2.083685 1.072888 2.383553 0.000000 11 H 2.416518 2.080772 1.072842 3.019009 1.837577 12 C 3.513723 3.260694 4.571383 2.996957 5.258055 13 C 4.586321 4.571383 5.878921 4.283717 6.570322 14 H 3.852302 2.996957 4.283717 2.468089 4.812282 15 H 5.529638 5.258055 6.570322 4.812282 7.166966 16 H 4.749492 5.153251 6.420688 5.020081 7.198250 11 12 13 14 15 11 H 0.000000 12 C 5.153251 0.000000 13 C 6.420688 1.314602 0.000000 14 H 5.020081 1.069591 2.054248 0.000000 15 H 7.198250 2.083685 1.072888 2.383553 0.000000 16 H 6.837182 2.080772 1.072842 3.019009 1.837577 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 0.694523 0.701025 0.357088 2 1 0 0.527961 0.695132 1.428831 3 1 0 1.218758 1.613196 0.102327 4 6 0 -0.694523 0.701025 -0.357088 5 1 0 -0.527961 0.695133 -1.428830 6 1 0 -1.218758 1.613196 -0.102326 7 6 0 -1.629971 -0.442640 0.035000 8 6 0 -2.938800 -0.322639 0.062333 9 1 0 -1.195561 -1.381783 0.305778 10 1 0 -3.567180 -1.146246 0.341435 11 1 0 -3.413154 0.605220 -0.192730 12 6 0 1.629971 -0.442640 -0.035000 13 6 0 2.938800 -0.322638 -0.062333 14 1 0 1.195561 -1.381783 -0.305779 15 1 0 3.567180 -1.146246 -0.341434 16 1 0 3.413154 0.605221 0.192729 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528772 1.4606259 1.3635788 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 213.0302409795 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.685714802 A.U. after 11 cycles Convg = 0.9066D-08 -V/T = 2.0019 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 -0.003415905 0.002303929 -0.005863550 2 1 0.000885947 -0.000639550 -0.000894360 3 1 -0.002196745 -0.003651605 0.004310643 4 6 0.003444176 -0.002299263 -0.005848870 5 1 -0.000881640 0.000640240 -0.000898139 6 1 0.002175915 0.003648176 0.004324107 7 6 0.005866593 0.003062047 0.004999186 8 6 0.001448835 -0.000199704 -0.000344794 9 1 0.004261073 0.002413538 -0.003423099 10 1 -0.002050283 -0.000093277 0.001206443 11 1 -0.003048752 -0.001773989 0.000014357 12 6 -0.005890666 -0.003065951 0.004968383 13 6 -0.001447152 0.000199970 -0.000351635 14 1 -0.004244474 -0.002410855 -0.003445554 15 1 0.002044413 0.000092363 0.001216414 16 1 0.003048664 0.001773931 0.000030467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005890666 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010827479 RMS 0.003501912 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057737D-03 EMin= 2.35590880D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146970 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336229 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R2 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R3 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R4 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R5 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R6 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R7 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R8 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R9 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R10 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R11 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R12 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R13 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R14 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R15 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 A1 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A2 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A3 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A4 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A5 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A6 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A7 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A8 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A12 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A13 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A14 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A17 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A18 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A19 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A20 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A23 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D2 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D5 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D6 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D7 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D8 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D9 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D10 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D11 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D12 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D13 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D14 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D15 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D16 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D17 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D18 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D19 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D20 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D21 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D22 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D23 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D24 -0.00857 -0.00019 0.00140 -0.00166 -0.00014 -0.00870 D25 3.13099 -0.00002 0.00174 0.00251 0.00436 3.13535 D26 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D27 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D28 -0.00857 -0.00019 0.00140 -0.00165 -0.00013 -0.00870 D29 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 Item Value Threshold Converged? Maximum Force 0.010827 0.000015 NO RMS Force 0.003502 0.000010 NO Maximum Displacement 0.302007 0.000060 NO RMS Displacement 0.082672 0.000040 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193552 -0.055758 -0.143711 2 1 0 2.434914 -1.116107 -0.157517 3 1 0 2.579503 0.358264 0.782851 4 6 0 0.653145 0.099871 -0.147367 5 1 0 0.411850 1.160231 -0.161495 6 1 0 0.262728 -0.314885 0.776993 7 6 0 -0.028831 -0.594484 -1.311443 8 6 0 -1.193266 -1.194834 -1.230289 9 1 0 0.483491 -0.571937 -2.256499 10 1 0 -1.650115 -1.656570 -2.084696 11 1 0 -1.740888 -1.248620 -0.306864 12 6 0 2.881137 0.639519 -1.303931 13 6 0 4.045166 1.239802 -1.216682 14 1 0 2.373382 0.617724 -2.251466 15 1 0 4.506132 1.702216 -2.068507 16 1 0 4.588324 1.292854 -0.290582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.085767 1.754699 0.000000 4 C 1.548253 2.157175 2.154745 0.000000 5 H 2.157175 3.045410 2.496729 1.087560 0.000000 6 H 2.154745 2.496729 2.412594 1.085767 1.754699 7 C 2.567647 2.770140 3.478103 1.517331 2.143736 8 C 3.734794 3.784274 4.549575 2.501643 3.043855 9 H 2.766698 2.917173 3.807386 2.220033 2.719297 10 H 4.593887 4.549020 5.492909 3.484729 3.985571 11 H 4.114530 4.180572 4.736594 2.752319 3.233880 12 C 1.517331 2.143736 2.127146 2.567647 2.770140 13 C 2.501643 3.043855 2.631238 3.734794 3.784274 14 H 2.220033 2.719297 3.052357 2.766699 2.917173 15 H 3.484729 3.985570 3.694368 4.593887 4.549020 16 H 2.752319 3.233879 2.461927 4.114530 4.180572 6 7 8 9 10 6 H 0.000000 7 C 2.127146 0.000000 8 C 2.631238 1.312599 0.000000 9 H 3.052357 1.075226 2.062188 0.000000 10 H 3.694368 2.086746 1.073276 2.399629 0.000000 11 H 2.461927 2.090027 1.074940 3.034277 1.826294 12 C 3.478103 3.160812 4.468896 2.850213 5.139442 13 C 4.549575 4.468896 5.776574 4.129061 6.448150 14 H 3.807386 2.850214 4.129061 2.233161 4.624797 15 H 5.492909 5.139442 6.448150 4.624797 7.012922 16 H 4.736594 5.091397 6.363838 4.918529 7.129942 11 12 13 14 15 11 H 0.000000 12 C 5.091397 0.000000 13 C 6.363838 1.312599 0.000000 14 H 4.918529 1.075226 2.062188 0.000000 15 H 7.129942 2.086746 1.073276 2.399629 0.000000 16 H 6.820431 2.090027 1.074940 3.034277 1.826294 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 0.676714 0.727036 0.375939 2 1 0 0.479227 0.713068 1.445327 3 1 0 1.197090 1.652499 0.148751 4 6 0 -0.676714 0.727036 -0.375939 5 1 0 -0.479227 0.713069 -1.445327 6 1 0 -1.197090 1.652499 -0.148751 7 6 0 -1.580384 -0.435116 -0.008410 8 6 0 -2.887100 -0.350915 0.082790 9 1 0 -1.103121 -1.381414 0.172844 10 1 0 -3.491290 -1.204033 0.325823 11 1 0 -3.409187 0.573851 -0.083736 12 6 0 1.580384 -0.435116 0.008410 13 6 0 2.887100 -0.350915 -0.082790 14 1 0 1.103121 -1.381414 -0.172844 15 1 0 3.491291 -1.204033 -0.325823 16 1 0 3.409187 0.573851 0.083736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639236 1.5181858 1.4080438 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 214.4725151082 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.688160915 A.U. after 11 cycles Convg = 0.4441D-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 0.000535348 -0.000035542 -0.000501347 2 1 -0.000251246 0.000653428 -0.000603425 3 1 0.000302033 -0.001998127 -0.000190757 4 6 -0.000532897 0.000035912 -0.000503920 5 1 0.000254143 -0.000652959 -0.000602738 6 1 -0.000301114 0.001998281 -0.000190616 7 6 0.005184843 0.002865065 0.001170740 8 6 -0.003737758 -0.002872545 0.000271488 9 1 -0.000153862 0.001003988 -0.000111616 10 1 -0.000293212 -0.000379302 0.000252896 11 1 -0.000268354 -0.000230439 -0.000285178 12 6 -0.005190431 -0.002865962 0.001143426 13 6 0.003736403 0.002872311 0.000291795 14 1 0.000154391 -0.001003882 -0.000111663 15 1 0.000291994 0.000379088 0.000254606 16 1 0.000269717 0.000230685 -0.000283691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005190431 RMS 0.001655996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005421525 RMS 0.001123010 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248816D-03 EMin= 1.83996808D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146352 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R2 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R3 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R4 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R5 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R6 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R7 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R8 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R9 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R10 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R11 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R12 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R13 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R14 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R15 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 A1 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A2 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A3 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A4 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A5 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A6 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A7 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A8 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00801 1.87139 A11 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91322 A12 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A13 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A14 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A17 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A18 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A19 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A20 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A23 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D2 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D5 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D6 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D7 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D8 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D9 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D10 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D11 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D12 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D13 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D14 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D15 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D16 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D17 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D18 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D19 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D20 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D21 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D22 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D23 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D24 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D25 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D26 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D27 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D28 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D29 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 Item Value Threshold Converged? Maximum Force 0.005422 0.000015 NO RMS Force 0.001123 0.000010 NO Maximum Displacement 0.291104 0.000060 NO RMS Displacement 0.112116 0.000040 NO Predicted change in Energy=-1.577677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183339 -0.116909 -0.188964 2 1 0 2.345767 -1.189086 -0.263886 3 1 0 2.592433 0.204234 0.763341 4 6 0 0.663577 0.161058 -0.192521 5 1 0 0.501510 1.233295 -0.267376 6 1 0 0.249892 -0.160840 0.757543 7 6 0 -0.060035 -0.541366 -1.318222 8 6 0 -1.176938 -1.228097 -1.176323 9 1 0 0.386632 -0.458563 -2.294331 10 1 0 -1.660600 -1.703511 -2.008463 11 1 0 -1.656213 -1.351540 -0.221739 12 6 0 2.912373 0.586407 -1.310601 13 6 0 4.028577 1.273022 -1.162769 14 1 0 2.470423 0.504380 -2.288921 15 1 0 4.516249 1.749096 -1.992188 16 1 0 4.503239 1.395708 -0.205785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.085069 1.748537 0.000000 4 C 1.544977 2.158181 2.153142 0.000000 5 H 2.158181 3.044541 2.548196 1.086996 0.000000 6 H 2.153142 2.548196 2.370825 1.085069 1.748537 7 C 2.547177 2.705374 3.453173 1.511362 2.137529 8 C 3.674381 3.639164 4.474598 2.507012 3.114774 9 H 2.788809 2.914546 3.828082 2.208672 2.642750 10 H 4.539135 4.399904 5.423161 3.489421 4.041155 11 H 4.033305 4.005498 4.630530 2.769518 3.367376 12 C 1.511362 2.137529 2.132991 2.547177 2.705374 13 C 2.507012 3.114775 2.629585 3.674381 3.639164 14 H 2.208672 2.642751 3.069409 2.788809 2.914546 15 H 3.489421 4.041155 3.698730 4.539135 4.399904 16 H 2.769518 3.367376 2.451529 4.033305 4.005498 6 7 8 9 10 6 H 0.000000 7 C 2.132991 0.000000 8 C 2.629585 1.318790 0.000000 9 H 3.069409 1.076642 2.070477 0.000000 10 H 3.698730 2.094952 1.073501 2.413043 0.000000 11 H 2.451529 2.099152 1.075255 3.044054 1.821067 12 C 3.453173 3.179173 4.475815 2.905005 5.161668 13 C 4.474597 4.475815 5.775220 4.188387 6.476240 14 H 3.828082 2.905005 4.188387 2.295533 4.692418 15 H 5.423161 5.161668 6.476240 4.692418 7.076314 16 H 4.630530 5.080673 6.331722 4.974615 7.130759 11 12 13 14 15 11 H 0.000000 12 C 5.080673 0.000000 13 C 6.331722 1.318790 0.000000 14 H 4.974615 1.076642 2.070477 0.000000 15 H 7.130759 2.094952 1.073501 2.413043 0.000000 16 H 6.744366 2.099152 1.075255 3.044054 1.821067 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 0.641412 0.681394 0.430498 2 1 0 0.362596 0.606506 1.478456 3 1 0 1.146896 1.632582 0.299718 4 6 0 -0.641412 0.681394 -0.430498 5 1 0 -0.362596 0.606506 -1.478456 6 1 0 -1.146896 1.632582 -0.299718 7 6 0 -1.587788 -0.442278 -0.075605 8 6 0 -2.885559 -0.297412 0.108808 9 1 0 -1.147472 -1.419495 0.026011 10 1 0 -3.520664 -1.128194 0.351395 11 1 0 -3.372036 0.658375 0.031444 12 6 0 1.587788 -0.442278 0.075605 13 6 0 2.885559 -0.297412 -0.108808 14 1 0 1.147472 -1.419495 -0.026011 15 1 0 3.520664 -1.128194 -0.351395 16 1 0 3.372036 0.658375 -0.031444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442757 1.5158499 1.4225591 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 214.7058259582 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.689752698 A.U. after 12 cycles Convg = 0.3352D-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 0.003148940 -0.000392913 0.001124754 2 1 -0.001059215 0.000124169 -0.000430608 3 1 0.001225496 -0.000026227 -0.000777790 4 6 -0.003154337 0.000392032 0.001109865 5 1 0.001061290 -0.000123816 -0.000425578 6 1 -0.001221732 0.000026847 -0.000783681 7 6 -0.002822972 -0.001975888 0.000476378 8 6 0.002588202 0.000136445 -0.000164994 9 1 -0.001220930 0.000804315 0.000234733 10 1 0.000536614 0.000144799 -0.000379163 11 1 0.000628912 0.000927983 -0.000076121 12 6 0.002820640 0.001975486 0.000491563 13 6 -0.002587384 -0.000136297 -0.000177586 14 1 0.001219785 -0.000804506 0.000239984 15 1 -0.000534776 -0.000144501 -0.000381863 16 1 -0.000628531 -0.000927928 -0.000079893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154337 RMS 0.001250305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003875509 RMS 0.000934296 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527505D-03 EMin= 9.22291124D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776471 RMS(Int)= 0.02584380 Iteration 2 RMS(Cart)= 0.03861263 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104134 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R2 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R3 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R4 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R5 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R6 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R7 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R8 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R9 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R10 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R11 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R12 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R13 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R14 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R15 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 A1 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A2 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A3 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A4 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A5 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A6 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A7 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A8 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.91322 0.00031 -0.00042 -0.00012 -0.00059 1.91263 A12 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A13 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A14 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A17 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A18 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A19 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A20 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A23 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D2 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D5 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D6 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D7 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D8 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D9 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D10 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D11 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D12 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D13 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D14 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D15 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D16 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D17 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D18 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D19 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D20 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D21 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D22 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D23 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D24 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D25 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D26 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D27 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D28 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D29 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 Item Value Threshold Converged? Maximum Force 0.003876 0.000015 NO RMS Force 0.000934 0.000010 NO Maximum Displacement 0.546649 0.000060 NO RMS Displacement 0.153736 0.000040 NO Predicted change in Energy=-1.376165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.172436 -0.177757 -0.189893 2 1 0 2.244830 -1.259635 -0.274566 3 1 0 2.614019 0.096956 0.762970 4 6 0 0.674483 0.221907 -0.193349 5 1 0 0.602498 1.303852 -0.277512 6 1 0 0.228307 -0.053562 0.757154 7 6 0 -0.090734 -0.423666 -1.317373 8 6 0 -1.105724 -1.246581 -1.169106 9 1 0 0.238702 -0.169289 -2.310969 10 1 0 -1.619735 -1.675805 -2.008597 11 1 0 -1.476227 -1.532051 -0.201000 12 6 0 2.943069 0.468706 -1.309698 13 6 0 3.957329 1.291502 -1.155880 14 1 0 2.618432 0.215118 -2.305074 15 1 0 4.475385 1.721391 -1.992541 16 1 0 4.323155 1.576202 -0.185772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087598 0.000000 3 H 1.085547 1.747319 0.000000 4 C 1.550357 2.160451 2.166093 0.000000 5 H 2.160451 3.044458 2.566207 1.087598 0.000000 6 H 2.166093 2.566207 2.390463 1.085547 1.747319 7 C 2.540399 2.690939 3.451749 1.505241 2.132181 8 C 3.584352 3.467936 4.401648 2.505533 3.196509 9 H 2.870255 3.059467 3.893857 2.197101 2.537210 10 H 4.464571 4.256163 5.361804 3.487101 4.100406 11 H 3.891912 3.731740 4.506996 2.775244 3.517001 12 C 1.505241 2.132181 2.131297 2.540398 2.690938 13 C 2.505533 3.196509 2.629336 3.584352 3.467936 14 H 2.197101 2.537211 3.070322 2.870255 3.059467 15 H 3.487101 4.100406 3.700853 4.464571 4.256162 16 H 2.775244 3.517001 2.451413 3.891912 3.731740 6 7 8 9 10 6 H 0.000000 7 C 2.131297 0.000000 8 C 2.629336 1.315058 0.000000 9 H 3.070322 1.077251 2.066856 0.000000 10 H 3.700853 2.093678 1.073865 2.411391 0.000000 11 H 2.451413 2.096281 1.075171 3.041393 1.818974 12 C 3.451749 3.162333 4.399398 2.953503 5.089849 13 C 4.401648 4.399398 5.663616 4.158885 6.374612 14 H 3.893857 2.953503 4.158885 2.410584 4.650327 15 H 5.361804 5.089849 6.374612 4.650327 6.977942 16 H 4.506996 4.976184 6.197401 4.924018 7.015425 11 12 13 14 15 11 H 0.000000 12 C 4.976184 0.000000 13 C 6.197401 1.315058 0.000000 14 H 4.924018 1.077251 2.066856 0.000000 15 H 7.015424 2.093678 1.073865 2.411391 0.000000 16 H 6.579840 2.096281 1.075171 3.041393 1.818974 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 0.607608 0.678983 0.481367 2 1 0 0.243314 0.594565 1.502658 3 1 0 1.124298 1.630669 0.405626 4 6 0 -0.607608 0.678983 -0.481367 5 1 0 -0.243314 0.594565 -1.502658 6 1 0 -1.124298 1.630669 -0.405626 7 6 0 -1.569185 -0.442935 -0.194278 8 6 0 -2.827460 -0.291892 0.156877 9 1 0 -1.168089 -1.437423 -0.297148 10 1 0 -3.471811 -1.129970 0.345615 11 1 0 -3.278664 0.677218 0.271916 12 6 0 1.569185 -0.442935 0.194278 13 6 0 2.827459 -0.291892 -0.156877 14 1 0 1.168089 -1.437423 0.297149 15 1 0 3.471811 -1.129970 -0.345615 16 1 0 3.278664 0.677218 -0.271916 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742267 1.5611887 1.4744198 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 215.5549617299 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.690939091 A.U. after 12 cycles Convg = 0.5047D-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 0.002438545 -0.002425742 0.003538245 2 1 -0.001077704 0.000976964 -0.000203426 3 1 -0.000228774 0.001217625 -0.000780179 4 6 -0.002455604 0.002422945 0.003528374 5 1 0.001078685 -0.000976796 -0.000198988 6 1 0.000232538 -0.001217007 -0.000780039 7 6 0.000240589 0.001236576 -0.004044337 8 6 -0.001991926 -0.002207328 0.001192952 9 1 -0.000698540 -0.000200757 0.000434947 10 1 0.000982400 0.000348076 -0.000443429 11 1 0.000690784 0.000910672 0.000306017 12 6 -0.000221063 -0.001233383 -0.004046431 13 6 0.001986148 0.002206371 0.001204307 14 1 0.000696427 0.000200417 0.000438472 15 1 -0.000980245 -0.000347726 -0.000448441 16 1 -0.000692259 -0.000910905 0.000301956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046431 RMS 0.001584538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264493 RMS 0.000815190 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880497D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930939 RMS(Int)= 0.00492630 Iteration 2 RMS(Cart)= 0.00967412 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004151 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R2 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R3 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R4 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R5 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R6 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R7 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R8 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R9 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R10 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R11 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R12 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R13 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R14 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R15 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 A1 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A2 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A3 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A4 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A5 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A6 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A7 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A8 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A12 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A13 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A14 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A17 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A18 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A19 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A20 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A23 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D2 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D5 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D6 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D7 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D8 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D9 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D10 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D11 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D12 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D13 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D14 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D15 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D16 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D17 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D18 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D19 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D20 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D21 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D22 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D23 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D24 0.00015 0.00018 0.00206 0.00038 0.00244 0.00259 D25 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D26 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D27 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D28 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D29 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 Item Value Threshold Converged? Maximum Force 0.002264 0.000015 NO RMS Force 0.000815 0.000010 NO Maximum Displacement 0.401915 0.000060 NO RMS Displacement 0.112065 0.000040 NO Predicted change in Energy=-3.533971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165618 -0.209815 -0.159489 2 1 0 2.185568 -1.294886 -0.211885 3 1 0 2.624539 0.080574 0.780228 4 6 0 0.681155 0.253940 -0.162887 5 1 0 0.661456 1.339053 -0.214517 6 1 0 0.217704 -0.037194 0.774373 7 6 0 -0.100367 -0.325470 -1.314301 8 6 0 -1.039404 -1.239385 -1.202825 9 1 0 0.162647 0.043379 -2.291088 10 1 0 -1.553478 -1.633504 -2.059027 11 1 0 -1.337572 -1.637626 -0.249766 12 6 0 2.952687 0.370508 -1.306658 13 6 0 3.891173 1.284332 -1.189925 14 1 0 2.694390 0.002434 -2.284994 15 1 0 4.409372 1.679130 -2.043323 16 1 0 4.184737 1.681816 -0.235122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.085358 1.751820 0.000000 4 C 1.555221 2.159751 2.167086 0.000000 5 H 2.159751 3.043116 2.535149 1.086518 0.000000 6 H 2.167086 2.535149 2.409721 1.085358 1.751820 7 C 2.545910 2.716723 3.460785 1.507398 2.135541 8 C 3.524306 3.374238 4.370271 2.504359 3.243149 9 H 2.935935 3.194721 3.936403 2.200551 2.497944 10 H 4.412121 4.184144 5.334347 3.485882 4.140561 11 H 3.784063 3.539974 4.439755 2.767820 3.585802 12 C 1.507398 2.135541 2.132330 2.545910 2.716723 13 C 2.504359 3.243149 2.633419 3.524306 3.374238 14 H 2.200551 2.497944 3.067014 2.935935 3.194721 15 H 3.485882 4.140561 3.703168 4.412121 4.184143 16 H 2.767820 3.585802 2.455429 3.784063 3.539974 6 7 8 9 10 6 H 0.000000 7 C 2.132330 0.000000 8 C 2.633419 1.315088 0.000000 9 H 3.067014 1.076726 2.067541 0.000000 10 H 3.703167 2.092152 1.073631 2.410576 0.000000 11 H 2.455428 2.094198 1.075092 3.040301 1.822103 12 C 3.460785 3.131386 4.305731 2.976648 4.988752 13 C 4.370271 4.305731 5.538944 4.080983 6.238055 14 H 3.936403 2.976648 4.080983 2.532081 4.557603 15 H 5.334347 4.988751 6.238055 4.557602 6.821244 16 H 4.439754 4.853446 6.063127 4.805067 6.873506 11 12 13 14 15 11 H 0.000000 12 C 4.853446 0.000000 13 C 6.063127 1.315088 0.000000 14 H 4.805067 1.076726 2.067541 0.000000 15 H 6.873506 2.092152 1.073631 2.410576 0.000000 16 H 6.443198 2.094198 1.075092 3.040301 1.822103 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 0.591088 0.709502 0.505265 2 1 0 0.182285 0.657489 1.510600 3 1 0 1.129487 1.647993 0.419461 4 6 0 -0.591088 0.709502 -0.505265 5 1 0 -0.182285 0.657488 -1.510600 6 1 0 -1.129487 1.647993 -0.419462 7 6 0 -1.540300 -0.439793 -0.280842 8 6 0 -2.762957 -0.325689 0.189844 9 1 0 -1.155672 -1.417358 -0.516992 10 1 0 -3.392683 -1.180491 0.349351 11 1 0 -3.191525 0.628245 0.439167 12 6 0 1.540300 -0.439793 0.280842 13 6 0 2.762957 -0.325689 -0.189844 14 1 0 1.155672 -1.417358 0.516993 15 1 0 3.392683 -1.180491 -0.349352 16 1 0 3.191525 0.628245 -0.439167 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732309 1.6166173 1.5273459 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 216.1119633180 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.691356626 A.U. after 12 cycles Convg = 0.3854D-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 0.000972215 -0.001914650 0.002058015 2 1 -0.000388107 0.000773515 0.000137977 3 1 -0.000387753 0.000819775 -0.000544027 4 6 -0.000982133 0.001913006 0.002054820 5 1 0.000387437 -0.000773628 0.000139231 6 1 0.000390378 -0.000819343 -0.000542800 7 6 0.001912171 0.000783645 -0.002949259 8 6 -0.001437637 -0.001784495 0.000993184 9 1 -0.000288636 -0.000033901 0.000325685 10 1 0.000174980 0.000464994 -0.000153266 11 1 0.000254107 0.000479380 0.000133487 12 6 -0.001897917 -0.000781296 -0.002959073 13 6 0.001432829 0.001783701 0.001001526 14 1 0.000287051 0.000033652 0.000327100 15 1 -0.000174226 -0.000464883 -0.000154476 16 1 -0.000254760 -0.000479472 0.000131877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959073 RMS 0.001131226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001520417 RMS 0.000545388 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208293D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098032 RMS(Int)= 0.00052542 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R2 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R3 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R4 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R5 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R6 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R7 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R8 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R9 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R10 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R11 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R12 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R13 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R14 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R15 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 A1 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A2 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A3 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A4 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A5 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A6 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A7 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A8 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A12 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A13 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A14 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A17 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A18 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A19 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A20 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A23 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D2 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D5 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D6 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D7 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D8 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D9 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D10 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D11 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D12 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D13 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D14 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D15 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D16 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D17 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D18 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D19 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D20 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D21 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D22 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D23 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D24 0.00259 -0.00006 -0.00155 0.00323 0.00168 0.00427 D25 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D26 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D27 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D28 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D29 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 Item Value Threshold Converged? Maximum Force 0.001520 0.000015 NO RMS Force 0.000545 0.000010 NO Maximum Displacement 0.116495 0.000060 NO RMS Displacement 0.040887 0.000040 NO Predicted change in Energy=-1.362846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168917 -0.200186 -0.134820 2 1 0 2.200678 -1.284681 -0.150238 3 1 0 2.630980 0.134846 0.787432 4 6 0 0.677737 0.244291 -0.138242 5 1 0 0.646048 1.328799 -0.152953 6 1 0 0.211229 -0.091471 0.781503 7 6 0 -0.085464 -0.311324 -1.317642 8 6 0 -1.022957 -1.231409 -1.229734 9 1 0 0.174359 0.088759 -2.281529 10 1 0 -1.537261 -1.600290 -2.096699 11 1 0 -1.323707 -1.645438 -0.284619 12 6 0 2.937800 0.356364 -1.310081 13 6 0 3.874855 1.276378 -1.216919 14 1 0 2.682633 -0.042953 -2.275529 15 1 0 4.393338 1.645945 -2.081099 16 1 0 4.171040 1.689656 -0.270036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085070 0.000000 3 H 1.084572 1.754834 0.000000 4 C 1.556016 2.158066 2.164257 0.000000 5 H 2.158066 3.040915 2.499960 1.085070 0.000000 6 H 2.164257 2.499960 2.430319 1.084572 1.754834 7 C 2.548264 2.745306 3.465469 1.510685 2.140471 8 C 3.528500 3.399996 4.391681 2.502280 3.240324 9 H 2.944505 3.245721 3.931365 2.207093 2.508193 10 H 4.420974 4.226170 5.357531 3.484860 4.138182 11 H 3.782805 3.545348 4.467466 2.756498 3.569784 12 C 1.510685 2.140471 2.131378 2.548264 2.745305 13 C 2.502280 3.240324 2.620638 3.528500 3.399995 14 H 2.207093 2.508192 3.068551 2.944505 3.245721 15 H 3.484860 4.138182 3.690230 4.420974 4.226169 16 H 2.756498 3.569784 2.430526 3.782805 3.545348 6 7 8 9 10 6 H 0.000000 7 C 2.131378 0.000000 8 C 2.620638 1.316502 0.000000 9 H 3.068551 1.075478 2.069464 0.000000 10 H 3.690230 2.091908 1.073411 2.411782 0.000000 11 H 2.430526 2.092903 1.074761 3.039620 1.825179 12 C 3.465469 3.096125 4.267912 2.941416 4.947063 13 C 4.391681 4.267912 5.502520 4.029579 6.191949 14 H 3.931365 2.941416 4.029579 2.511736 4.501642 15 H 5.357531 4.947063 6.191949 4.501642 6.760938 16 H 4.467466 4.818633 6.035830 4.752098 6.837042 11 12 13 14 15 11 H 0.000000 12 C 4.818633 0.000000 13 C 6.035830 1.316502 0.000000 14 H 4.752098 1.075478 2.069464 0.000000 15 H 6.837042 2.091908 1.073411 2.411782 0.000000 16 H 6.427698 2.092903 1.074761 3.039620 1.825179 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 0.598757 0.735393 0.496776 2 1 0 0.202729 0.720328 1.506881 3 1 0 1.157373 1.656394 0.370272 4 6 0 -0.598757 0.735393 -0.496776 5 1 0 -0.202729 0.720328 -1.506881 6 1 0 -1.157373 1.656394 -0.370272 7 6 0 -1.521495 -0.441941 -0.285570 8 6 0 -2.744459 -0.351406 0.193323 9 1 0 -1.127902 -1.406611 -0.552307 10 1 0 -3.364273 -1.216981 0.330515 11 1 0 -3.181215 0.594596 0.456832 12 6 0 1.521495 -0.441941 0.285570 13 6 0 2.744459 -0.351406 -0.193323 14 1 0 1.127902 -1.406611 0.552307 15 1 0 3.364273 -1.216981 -0.330515 16 1 0 3.181215 0.594596 -0.456832 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579482 1.6388303 1.5389169 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 216.2394556997 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.691506440 A.U. after 11 cycles Convg = 0.2718D-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 -0.000382548 0.000703830 -0.000271317 2 1 0.000209526 -0.000052917 -0.000158461 3 1 -0.000041394 -0.000034942 0.000079284 4 6 0.000383844 -0.000703606 -0.000270024 5 1 -0.000208756 0.000053045 -0.000159425 6 1 0.000041010 0.000034879 0.000079511 7 6 -0.000390547 0.000709041 0.000444118 8 6 -0.000256629 0.000581793 0.000095928 9 1 0.000446982 -0.000068434 -0.000115687 10 1 0.000163160 -0.000288809 0.000022946 11 1 0.000166287 -0.000312889 -0.000096529 12 6 0.000388409 -0.000709401 0.000445433 13 6 0.000256168 -0.000581878 0.000096705 14 1 -0.000446416 0.000068525 -0.000117788 15 1 -0.000163277 0.000288799 0.000022387 16 1 -0.000165818 0.000312964 -0.000097081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709401 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000567439 RMS 0.000201532 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07286677D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002886 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R2 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R3 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R4 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R5 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R6 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R7 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R8 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R9 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R10 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R11 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R12 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R13 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R14 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R15 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 A1 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A2 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A3 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A4 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A5 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A6 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A7 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A8 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A12 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A13 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A14 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A17 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A18 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A19 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A20 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A23 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D2 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D5 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D6 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D7 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D8 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D9 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D10 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D11 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D12 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D13 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D14 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D15 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20689 D16 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D17 -1.21236 0.00012 0.00906 -0.00359 0.00547 -1.20688 D18 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D19 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D20 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D21 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D22 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D23 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D24 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D25 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D26 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D27 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D28 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D29 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 Item Value Threshold Converged? Maximum Force 0.000567 0.000015 NO RMS Force 0.000202 0.000010 NO Maximum Displacement 0.044730 0.000060 NO RMS Displacement 0.020069 0.000040 NO Predicted change in Energy=-3.082475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168854 -0.199655 -0.122843 2 1 0 2.201900 -1.284268 -0.126629 3 1 0 2.633964 0.146212 0.793934 4 6 0 0.677742 0.243751 -0.126265 5 1 0 0.644713 1.328367 -0.129350 6 1 0 0.208214 -0.102842 0.787982 7 6 0 -0.080534 -0.296946 -1.314723 8 6 0 -1.013218 -1.223066 -1.242712 9 1 0 0.186959 0.112422 -2.272638 10 1 0 -1.517485 -1.588659 -2.116977 11 1 0 -1.312152 -1.655001 -0.305087 12 6 0 2.932855 0.341984 -1.307198 13 6 0 3.865180 1.268045 -1.229951 14 1 0 2.669990 -0.066623 -2.266717 15 1 0 4.373660 1.634331 -2.101482 16 1 0 4.159584 1.699235 -0.290551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085123 0.000000 3 H 1.084634 1.755103 0.000000 4 C 1.555646 2.158217 2.164044 0.000000 5 H 2.158217 3.041496 2.491398 1.085123 0.000000 6 H 2.164044 2.491398 2.438509 1.084634 1.755103 7 C 2.547506 2.756062 3.465735 1.509890 2.138395 8 C 3.525203 3.403876 4.395996 2.501470 3.240080 9 H 2.940564 3.258233 3.923371 2.205682 2.506341 10 H 4.415315 4.229417 5.358891 3.484205 4.139421 11 H 3.777387 3.538058 4.474824 2.756250 3.572210 12 C 1.509890 2.138395 2.131295 2.547506 2.756062 13 C 2.501470 3.240080 2.621166 3.525203 3.403876 14 H 2.205682 2.506341 3.068254 2.940564 3.258233 15 H 3.484205 4.139421 3.691135 4.415315 4.229417 16 H 2.756250 3.572210 2.432181 3.777386 3.538058 6 7 8 9 10 6 H 0.000000 7 C 2.131295 0.000000 8 C 2.621166 1.316352 0.000000 9 H 3.068254 1.075516 2.069952 0.000000 10 H 3.691135 2.092120 1.073445 2.413097 0.000000 11 H 2.432181 2.092979 1.074742 3.040128 1.824695 12 C 3.465735 3.080390 4.245590 2.919712 4.918197 13 C 4.395996 4.245590 5.477642 3.993991 6.157975 14 H 3.923371 2.919712 3.993991 2.489484 4.458022 15 H 5.358891 4.918197 6.157975 4.458022 6.715169 16 H 4.474823 4.797110 6.017004 4.714699 6.809934 11 12 13 14 15 11 H 0.000000 12 C 4.797110 0.000000 13 C 6.017004 1.316352 0.000000 14 H 4.714700 1.075516 2.069952 0.000000 15 H 6.809934 2.092120 1.073445 2.413097 0.000000 16 H 6.418022 2.092979 1.074742 3.040128 1.824695 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 0.599815 0.746963 0.495208 2 1 0 0.206741 0.743527 1.506630 3 1 0 1.165227 1.662477 0.358926 4 6 0 -0.599815 0.746963 -0.495208 5 1 0 -0.206741 0.743527 -1.506630 6 1 0 -1.165227 1.662477 -0.358926 7 6 0 -1.511839 -0.439448 -0.294183 8 6 0 -2.731920 -0.364818 0.194299 9 1 0 -1.108018 -1.398167 -0.567167 10 1 0 -3.340983 -1.237719 0.333478 11 1 0 -3.173546 0.573697 0.475771 12 6 0 1.511839 -0.439447 0.294184 13 6 0 2.731920 -0.364818 -0.194300 14 1 0 1.108018 -1.398167 0.567167 15 1 0 3.340983 -1.237719 -0.333478 16 1 0 3.173546 0.573697 -0.475771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875996 1.6529634 1.5487099 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 216.4291517124 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.691524676 A.U. after 10 cycles Convg = 0.3359D-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 -0.000153473 0.000132151 -0.000069031 2 1 0.000023469 -0.000088499 -0.000030742 3 1 -0.000079109 -0.000125946 0.000062312 4 6 0.000153805 -0.000132094 -0.000068395 5 1 -0.000023320 0.000088524 -0.000030783 6 1 0.000078807 0.000125896 0.000062792 7 6 0.000140802 -0.000169663 0.000124096 8 6 0.000124227 -0.000251322 -0.000095884 9 1 -0.000091397 0.000213332 -0.000034077 10 1 -0.000077879 0.000062088 0.000030189 11 1 -0.000116348 0.000069940 0.000012520 12 6 -0.000141404 0.000169566 0.000123549 13 6 -0.000123765 0.000251399 -0.000096282 14 1 0.000091564 -0.000213308 -0.000033804 15 1 0.000077731 -0.000062111 0.000030515 16 1 0.000116289 -0.000069953 0.000013026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251399 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178961 RMS 0.000077204 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58662791D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535258 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R2 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R3 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R4 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R5 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R6 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R7 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R8 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R9 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R10 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R11 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R12 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R13 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R14 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R15 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 A1 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A2 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A3 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A4 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A5 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A6 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A7 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A8 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A12 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A13 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A14 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A17 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A18 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A19 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A20 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A23 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D2 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D5 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D6 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D7 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D8 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D9 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D10 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D11 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D12 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D13 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D14 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D15 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D16 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D17 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D18 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D19 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D20 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D21 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D22 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D23 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D24 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D25 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D26 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D27 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D28 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D29 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 Item Value Threshold Converged? Maximum Force 0.000179 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.053929 0.000060 NO RMS Displacement 0.015387 0.000040 NO Predicted change in Energy=-6.103987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167458 -0.204314 -0.120342 2 1 0 2.193621 -1.289178 -0.123260 3 1 0 2.634129 0.139197 0.796512 4 6 0 0.679126 0.248408 -0.123754 5 1 0 0.652975 1.333275 -0.125937 6 1 0 0.208036 -0.095830 0.790565 7 6 0 -0.082083 -0.285831 -1.313006 8 6 0 -1.003711 -1.223528 -1.246520 9 1 0 0.172317 0.140955 -2.267025 10 1 0 -1.511376 -1.582332 -2.121622 11 1 0 -1.292254 -1.669908 -0.312382 12 6 0 2.934396 0.330868 -1.305482 13 6 0 3.855692 1.268510 -1.233805 14 1 0 2.684605 -0.095161 -2.261056 15 1 0 4.367573 1.628007 -2.106161 16 1 0 4.139722 1.714148 -0.297931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085184 0.000000 3 H 1.084621 1.755074 0.000000 4 C 1.555668 2.158209 2.163528 0.000000 5 H 2.158209 3.041522 2.490322 1.085184 0.000000 6 H 2.163528 2.490322 2.437458 1.084621 1.755074 7 C 2.547455 2.756996 3.465332 1.509692 2.137977 8 C 3.516161 3.389536 4.389178 2.501828 3.246160 9 H 2.950940 3.275161 3.930112 2.204997 2.497381 10 H 4.408840 4.219762 5.353913 3.484448 4.143420 11 H 3.762241 3.511702 4.463071 2.757147 3.582986 12 C 1.509692 2.137977 2.131966 2.547455 2.756996 13 C 2.501828 3.246160 2.624833 3.516161 3.389537 14 H 2.204997 2.497381 3.066952 2.950940 3.275161 15 H 3.484448 4.143420 3.694170 4.408840 4.219762 16 H 2.757147 3.582986 2.438255 3.762241 3.511702 6 7 8 9 10 6 H 0.000000 7 C 2.131966 0.000000 8 C 2.624833 1.316471 0.000000 9 H 3.066952 1.075647 2.070335 0.000000 10 H 3.694170 2.092284 1.073437 2.413645 0.000000 11 H 2.438255 2.093188 1.074768 3.040530 1.824564 12 C 3.465332 3.078883 4.234184 2.930821 4.908289 13 C 4.389178 4.234184 5.461155 3.988254 6.141736 14 H 3.930112 2.930821 3.988254 2.523366 4.453916 15 H 5.353913 4.908289 6.141736 4.453916 6.698399 16 H 4.463071 4.780578 5.998722 4.700273 6.791725 11 12 13 14 15 11 H 0.000000 12 C 4.780578 0.000000 13 C 5.998722 1.316471 0.000000 14 H 4.700273 1.075647 2.070335 0.000000 15 H 6.791725 2.092284 1.073437 2.413645 0.000000 16 H 6.399876 2.093188 1.074768 3.040530 1.824564 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 0.596851 0.749384 0.498793 2 1 0 0.197616 0.746833 1.507867 3 1 0 1.162745 1.664973 0.365137 4 6 0 -0.596851 0.749384 -0.498793 5 1 0 -0.197616 0.746833 -1.507867 6 1 0 -1.162745 1.664973 -0.365137 7 6 0 -1.509003 -0.437816 -0.304615 8 6 0 -2.723304 -0.368734 0.199167 9 1 0 -1.110505 -1.392615 -0.598851 10 1 0 -3.332810 -1.242466 0.330932 11 1 0 -3.160932 0.566274 0.498111 12 6 0 1.509003 -0.437816 0.304615 13 6 0 2.723304 -0.368734 -0.199167 14 1 0 1.110505 -1.392615 0.598851 15 1 0 3.332810 -1.242466 -0.330932 16 1 0 3.160932 0.566274 -0.498110 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830075 1.6599392 1.5562115 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 216.5022280932 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.691528812 A.U. after 10 cycles Convg = 0.4503D-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 -0.000163840 0.000077900 0.000088938 2 1 0.000014423 0.000008442 0.000003967 3 1 -0.000015996 -0.000042983 0.000028546 4 6 0.000163410 -0.000077972 0.000089667 5 1 -0.000014443 -0.000008446 0.000003890 6 1 0.000015858 0.000042961 0.000028657 7 6 -0.000085655 -0.000050452 -0.000088281 8 6 0.000035678 0.000053794 -0.000012909 9 1 0.000068319 -0.000030752 -0.000036908 10 1 0.000001958 0.000010066 0.000001145 11 1 0.000005117 -0.000010167 0.000015169 12 6 0.000086081 0.000050522 -0.000087825 13 6 -0.000035616 -0.000053783 -0.000013124 14 1 -0.000068142 0.000030783 -0.000037213 15 1 -0.000001962 -0.000010068 0.000001128 16 1 -0.000005192 0.000010156 0.000015152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163840 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202662 RMS 0.000051005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49506682D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771717 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R2 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R3 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R4 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R5 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R6 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R7 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R8 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R9 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R10 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R11 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R12 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R13 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R14 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R15 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 A1 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A2 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A3 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A4 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A5 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A6 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A7 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A8 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A12 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A13 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A14 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A17 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A18 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A19 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A20 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A23 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D2 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D5 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D6 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D7 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D8 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D9 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D10 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D11 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D12 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D13 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D14 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D15 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D16 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D17 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D18 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D19 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D20 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D21 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D22 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D23 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D24 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D25 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D26 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D27 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D28 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D29 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 Item Value Threshold Converged? Maximum Force 0.000203 0.000015 NO RMS Force 0.000051 0.000010 NO Maximum Displacement 0.027111 0.000060 NO RMS Displacement 0.007707 0.000040 NO Predicted change in Energy=-1.528102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167828 -0.202533 -0.122261 2 1 0 2.196509 -1.287347 -0.127703 3 1 0 2.633511 0.139564 0.795619 4 6 0 0.678765 0.246629 -0.125676 5 1 0 0.650109 1.331447 -0.130396 6 1 0 0.208658 -0.096195 0.789674 7 6 0 -0.081599 -0.291888 -1.313756 8 6 0 -1.008216 -1.224323 -1.243848 9 1 0 0.178325 0.126611 -2.269995 10 1 0 -1.515070 -1.586278 -2.118113 11 1 0 -1.302012 -1.662836 -0.307613 12 6 0 2.933916 0.336925 -1.306230 13 6 0 3.860183 1.269302 -1.231110 14 1 0 2.678611 -0.080814 -2.264044 15 1 0 4.371250 1.631951 -2.102632 16 1 0 4.149456 1.707072 -0.293120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.157923 3.041290 2.492383 1.085207 0.000000 6 H 2.163627 2.492383 2.436294 1.084617 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.137980 8 C 3.519839 3.394114 4.391103 2.501981 3.243729 9 H 2.946051 3.265235 3.927607 2.205209 2.500420 10 H 4.411567 4.222193 5.355287 3.484576 4.141515 11 H 3.769168 3.523209 4.467002 2.757287 3.578814 12 C 1.509864 2.137980 2.132361 2.547070 2.754530 13 C 2.501981 3.243729 2.624627 3.519839 3.394114 14 H 2.205209 2.500420 3.067921 2.946051 3.265235 15 H 3.484576 4.141515 3.694160 4.411567 4.222193 16 H 2.757287 3.578814 2.437319 3.769168 3.523209 6 7 8 9 10 6 H 0.000000 7 C 2.132361 0.000000 8 C 2.624627 1.316412 0.000000 9 H 3.067921 1.075684 2.070237 0.000000 10 H 3.694160 2.092194 1.073431 2.413431 0.000000 11 H 2.437319 2.093139 1.074777 3.040471 1.824601 12 C 3.465175 3.080389 4.240495 2.926834 4.914402 13 C 4.391103 4.240495 5.469885 3.992631 6.150973 14 H 3.927607 2.926834 3.992631 2.508881 4.458103 15 H 5.355287 4.914402 6.150973 4.458103 6.708652 16 H 4.467002 4.789506 6.008206 4.709116 6.801736 11 12 13 14 15 11 H 0.000000 12 C 4.789506 0.000000 13 C 6.008206 1.316412 0.000000 14 H 4.709116 1.075684 2.070237 0.000000 15 H 6.801736 2.092194 1.073431 2.413431 0.000000 16 H 6.408977 2.093139 1.074777 3.040471 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612935 -0.478621 -0.747460 2 1 0 1.515602 0.123742 -0.742379 3 1 0 0.603104 -1.058370 -1.664078 4 6 0 -0.612935 0.478621 -0.747460 5 1 0 -1.515602 -0.123742 -0.742379 6 1 0 -0.603104 1.058370 -1.664078 7 6 0 -0.612935 1.412979 0.438568 8 6 0 -0.385724 2.707606 0.366054 9 1 0 -0.805868 0.961352 1.395598 10 1 0 -0.383374 3.332346 1.238950 11 1 0 -0.196002 3.198489 -0.571062 12 6 0 0.612935 -1.412979 0.438568 13 6 0 0.385724 -2.707606 0.366054 14 1 0 0.805868 -0.961352 1.395598 15 1 0 0.383374 -3.332346 1.238950 16 1 0 0.196002 -3.198489 -0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 216.4644067189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687432. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.691530318 A.U. after 13 cycles Convg = 0.5713D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037215 -0.000035635 -0.000017671 2 1 0.000012009 -0.000013219 0.000006958 3 1 0.000007185 0.000007934 -0.000009916 4 6 0.000037299 0.000035650 -0.000017461 5 1 -0.000012043 0.000013213 0.000006910 6 1 -0.000007137 -0.000007926 -0.000009957 7 6 0.000024879 -0.000045437 0.000001877 8 6 -0.000029229 0.000022924 0.000009427 9 1 -0.000000536 0.000018122 0.000011364 10 1 0.000002880 -0.000004538 -0.000000451 11 1 0.000007395 -0.000010517 -0.000001641 12 6 -0.000024886 0.000045436 0.000001792 13 6 0.000029183 -0.000022932 0.000009549 14 1 0.000000482 -0.000018131 0.000011353 15 1 -0.000002878 0.000004538 -0.000000461 16 1 -0.000007387 0.000010518 -0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045437 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30595 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38088 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86426880D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80497 0.13666 0.04677 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041306 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.70D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R2 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R3 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R4 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R5 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R6 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R7 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R8 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R9 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R12 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R13 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 A1 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A2 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A3 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A4 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A5 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A6 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A7 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A8 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A12 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A13 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A14 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A18 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A19 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A20 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D2 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D5 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D6 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D7 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D8 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D9 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D10 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D11 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D12 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D13 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D14 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D15 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D16 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D17 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D18 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D19 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D20 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D21 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D22 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D23 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D24 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D25 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D26 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D27 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D28 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D29 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.001469 0.000060 NO RMS Displacement 0.000413 0.000040 NO Predicted change in Energy=-4.921091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167795 -0.202586 -0.122206 2 1 0 2.196558 -1.287415 -0.127405 3 1 0 2.633539 0.139741 0.795554 4 6 0 0.678798 0.246682 -0.125621 5 1 0 0.650058 1.331515 -0.130098 6 1 0 0.208631 -0.096372 0.789609 7 6 0 -0.081572 -0.291701 -1.313739 8 6 0 -1.008147 -1.224194 -1.243954 9 1 0 0.177991 0.127388 -2.269815 10 1 0 -1.515074 -1.585973 -2.118252 11 1 0 -1.301484 -1.663304 -0.307853 12 6 0 2.933889 0.336739 -1.306213 13 6 0 3.860115 1.269174 -1.231217 14 1 0 2.678945 -0.081592 -2.263863 15 1 0 4.371254 1.631646 -2.102770 16 1 0 4.148930 1.707540 -0.293362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085223 0.000000 3 H 1.084615 1.754873 0.000000 4 C 1.555302 2.158021 2.163565 0.000000 5 H 2.158021 3.041458 2.492259 1.085223 0.000000 6 H 2.163565 2.492259 2.436383 1.084615 1.754873 7 C 2.547027 2.754762 3.465125 1.509849 2.138018 8 C 3.519745 3.394233 4.391103 2.501985 3.243758 9 H 2.946256 3.265916 3.927640 2.205132 2.500232 10 H 4.411517 4.222419 5.355310 3.484576 4.141532 11 H 3.768827 3.522805 4.466865 2.757312 3.578974 12 C 1.509849 2.138018 2.132240 2.547027 2.754762 13 C 2.501985 3.243758 2.624483 3.519745 3.394233 14 H 2.205132 2.500232 3.067749 2.946256 3.265916 15 H 3.484576 4.141532 3.694012 4.411517 4.222419 16 H 2.757312 3.578974 2.437241 3.768827 3.522805 6 7 8 9 10 6 H 0.000000 7 C 2.132240 0.000000 8 C 2.624483 1.316417 0.000000 9 H 3.067749 1.075681 2.070287 0.000000 10 H 3.694012 2.092201 1.073431 2.413513 0.000000 11 H 2.437241 2.093152 1.074779 3.040513 1.824594 12 C 3.465125 3.080260 4.240287 2.927001 4.914214 13 C 4.391103 4.240287 5.469645 3.992543 6.150719 14 H 3.927640 2.927001 3.992543 2.509677 4.458044 15 H 5.355310 4.914214 6.150719 4.458044 6.708366 16 H 4.466865 4.789079 6.007839 4.708673 6.801352 11 12 13 14 15 11 H 0.000000 12 C 4.789079 0.000000 13 C 6.007839 1.316417 0.000000 14 H 4.708673 1.075681 2.070287 0.000000 15 H 6.801352 2.092201 1.073431 2.413513 0.000000 16 H 6.408573 2.093152 1.074779 3.040513 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612901 -0.478637 -0.747522 2 1 0 1.515701 0.123557 -0.742685 3 1 0 0.602848 -1.058568 -1.664021 4 6 0 -0.612901 0.478637 -0.747522 5 1 0 -1.515701 -0.123557 -0.742685 6 1 0 -0.602848 1.058568 -1.664021 7 6 0 -0.612901 1.412923 0.438544 8 6 0 -0.385463 2.707521 0.366153 9 1 0 -0.806580 0.961274 1.395409 10 1 0 -0.383224 3.332219 1.239081 11 1 0 -0.194930 3.198352 -0.570828 12 6 0 0.612901 -1.412923 0.438544 13 6 0 0.385463 -2.707521 0.366153 14 1 0 0.806580 -0.961274 1.395409 15 1 0 0.383224 -3.332219 1.239081 16 1 0 0.194930 -3.198352 -0.570828 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9387357 1.6562030 1.5525777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 216.4662201139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691530353 A.U. after 7 cycles Convg = 0.4060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018362 0.000011247 0.000005376 2 1 0.000000137 0.000002873 -0.000002342 3 1 0.000003260 -0.000000579 0.000002508 4 6 0.000018336 -0.000011251 0.000005455 5 1 -0.000000126 -0.000002871 -0.000002345 6 1 -0.000003272 0.000000577 0.000002493 7 6 -0.000020282 0.000009342 -0.000004049 8 6 0.000016697 -0.000012498 -0.000002013 9 1 0.000002635 -0.000000988 -0.000000489 10 1 -0.000002847 0.000003273 0.000000274 11 1 -0.000004492 0.000005699 0.000000685 12 6 0.000020301 -0.000009338 -0.000003958 13 6 -0.000016687 0.000012500 -0.000002083 14 1 -0.000002633 0.000000988 -0.000000501 15 1 0.000002846 -0.000003273 0.000000286 16 1 0.000004488 -0.000005700 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020301 RMS 0.000008057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008888 RMS 0.000003088 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 6 7 8 9 10 11 DE= -3.49D-08 DEPred=-4.92D-08 R= 7.10D-01 Trust test= 7.10D-01 RLast= 2.29D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00329 0.01253 0.02166 Eigenvalues --- 0.02681 0.02681 0.02762 0.04000 0.04512 Eigenvalues --- 0.04981 0.05267 0.05358 0.09110 0.09317 Eigenvalues --- 0.12725 0.13179 0.14671 0.15506 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.20077 0.21990 Eigenvalues --- 0.22000 0.24542 0.28070 0.28519 0.30303 Eigenvalues --- 0.36838 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37291 0.38044 Eigenvalues --- 0.53930 0.63985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.09359765D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.76270 0.22794 0.01647 -0.00498 -0.00215 Iteration 1 RMS(Cart)= 0.00020458 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.81D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05077 0.00000 -0.00001 0.00000 0.00000 2.05077 R2 2.04963 0.00000 0.00000 0.00001 0.00001 2.04963 R3 2.93910 -0.00001 0.00002 -0.00005 -0.00003 2.93906 R4 2.85320 0.00001 0.00000 0.00002 0.00001 2.85322 R5 2.05077 0.00000 -0.00001 0.00000 0.00000 2.05077 R6 2.04963 0.00000 0.00000 0.00001 0.00001 2.04963 R7 2.85320 0.00001 0.00000 0.00002 0.00001 2.85322 R8 2.48767 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48767 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 1.88407 0.00000 0.00001 -0.00001 0.00000 1.88407 A2 1.89033 0.00000 -0.00004 0.00003 0.00000 1.89032 A3 1.91757 0.00000 -0.00002 -0.00001 -0.00003 1.91754 A4 1.89842 0.00000 0.00000 0.00002 0.00002 1.89843 A5 1.91020 0.00000 0.00004 -0.00004 0.00000 1.91021 A6 1.96152 0.00001 0.00001 0.00001 0.00002 1.96154 A7 1.89033 0.00000 -0.00004 0.00003 0.00000 1.89032 A8 1.89842 0.00000 0.00000 0.00002 0.00002 1.89843 A9 1.96152 0.00001 0.00001 0.00001 0.00002 1.96154 A10 1.88407 0.00000 0.00001 -0.00001 0.00000 1.88407 A11 1.91757 0.00000 -0.00002 -0.00001 -0.00003 1.91754 A12 1.91020 0.00000 0.00004 -0.00004 0.00000 1.91021 A13 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A14 2.02525 0.00000 0.00001 -0.00003 -0.00002 2.02523 A15 2.08626 0.00000 -0.00001 0.00003 0.00002 2.08628 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A19 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A20 2.02525 0.00000 0.00001 -0.00003 -0.00002 2.02523 A21 2.08626 0.00000 -0.00001 0.00003 0.00002 2.08628 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.13220 0.00000 0.00001 -0.00017 -0.00016 -3.13237 D2 1.10748 0.00000 0.00002 -0.00019 -0.00017 1.10731 D3 -1.01050 0.00000 -0.00004 -0.00016 -0.00020 -1.01070 D4 1.10748 0.00000 0.00002 -0.00019 -0.00017 1.10731 D5 -0.93602 0.00000 0.00003 -0.00021 -0.00018 -0.93619 D6 -3.05400 0.00000 -0.00003 -0.00018 -0.00020 -3.05421 D7 -1.01050 0.00000 -0.00004 -0.00016 -0.00020 -1.01070 D8 -3.05400 0.00000 -0.00003 -0.00018 -0.00020 -3.05421 D9 1.11120 0.00000 -0.00008 -0.00015 -0.00023 1.11097 D10 -2.26706 0.00000 -0.00028 0.00004 -0.00024 -2.26731 D11 0.88379 0.00000 -0.00015 0.00005 -0.00010 0.88369 D12 -0.20119 0.00000 -0.00026 0.00000 -0.00026 -0.20145 D13 2.94967 0.00000 -0.00012 0.00000 -0.00012 2.94955 D14 1.91004 0.00000 -0.00023 0.00000 -0.00023 1.90981 D15 -1.22229 0.00000 -0.00009 0.00001 -0.00008 -1.22237 D16 1.91004 0.00000 -0.00023 0.00000 -0.00023 1.90981 D17 -1.22229 0.00000 -0.00009 0.00001 -0.00008 -1.22237 D18 -2.26706 0.00000 -0.00028 0.00004 -0.00024 -2.26731 D19 0.88379 0.00000 -0.00015 0.00005 -0.00010 0.88369 D20 -0.20119 0.00000 -0.00026 0.00000 -0.00026 -0.20145 D21 2.94967 0.00000 -0.00012 0.00000 -0.00012 2.94955 D22 -3.12783 0.00000 0.00004 -0.00005 -0.00001 -3.12785 D23 0.01741 0.00001 0.00017 0.00005 0.00022 0.01763 D24 0.00420 -0.00001 -0.00010 -0.00006 -0.00016 0.00403 D25 -3.13374 0.00000 0.00003 0.00004 0.00007 -3.13367 D26 -3.12783 0.00000 0.00004 -0.00005 -0.00001 -3.12785 D27 0.01741 0.00001 0.00017 0.00005 0.00022 0.01763 D28 0.00420 -0.00001 -0.00010 -0.00006 -0.00016 0.00403 D29 -3.13374 0.00000 0.00003 0.00004 0.00007 -3.13367 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000626 0.000060 NO RMS Displacement 0.000205 0.000040 NO Predicted change in Energy=-4.998856D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167784 -0.202595 -0.122096 2 1 0 2.196525 -1.287423 -0.127210 3 1 0 2.633575 0.139795 0.795621 4 6 0 0.678809 0.246691 -0.125511 5 1 0 0.650090 1.331523 -0.129902 6 1 0 0.208594 -0.096426 0.789676 7 6 0 -0.081554 -0.291542 -1.313711 8 6 0 -1.007979 -1.224192 -1.244084 9 1 0 0.177994 0.127719 -2.269716 10 1 0 -1.514912 -1.585842 -2.118431 11 1 0 -1.301332 -1.663418 -0.308042 12 6 0 2.933871 0.336579 -1.306186 13 6 0 3.859948 1.269172 -1.231347 14 1 0 2.678940 -0.081923 -2.263764 15 1 0 4.371093 1.631515 -2.102951 16 1 0 4.148778 1.707654 -0.293552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085221 0.000000 3 H 1.084619 1.754873 0.000000 4 C 1.555286 2.158002 2.163567 0.000000 5 H 2.158002 3.041438 2.492192 1.085221 0.000000 6 H 2.163567 2.492192 2.436466 1.084619 1.754873 7 C 2.547034 2.754853 3.465150 1.509857 2.138001 8 C 3.519657 3.394150 4.391102 2.501990 3.243805 9 H 2.946293 3.266103 3.927635 2.205127 2.500164 10 H 4.411459 4.222414 5.355321 3.484583 4.141558 11 H 3.768732 3.522651 4.466893 2.757315 3.579029 12 C 1.509857 2.138001 2.132251 2.547034 2.754853 13 C 2.501990 3.243805 2.624516 3.519657 3.394150 14 H 2.205127 2.500164 3.067745 2.946293 3.266103 15 H 3.484583 4.141558 3.694038 4.411459 4.222414 16 H 2.757315 3.579029 2.437278 3.768732 3.522651 6 7 8 9 10 6 H 0.000000 7 C 2.132251 0.000000 8 C 2.624516 1.316415 0.000000 9 H 3.067745 1.075681 2.070295 0.000000 10 H 3.694038 2.092200 1.073432 2.413527 0.000000 11 H 2.437278 2.093149 1.074779 3.040517 1.824594 12 C 3.465150 3.080160 4.240053 2.926922 4.913972 13 C 4.391102 4.240053 5.469345 3.992231 6.150377 14 H 3.927635 2.926922 3.992231 2.509725 4.457723 15 H 5.355321 4.913972 6.150377 4.457723 6.707957 16 H 4.466893 4.788865 6.007610 4.708348 6.801080 11 12 13 14 15 11 H 0.000000 12 C 4.788865 0.000000 13 C 6.007610 1.316415 0.000000 14 H 4.708348 1.075681 2.070295 0.000000 15 H 6.801080 2.092200 1.073432 2.413527 0.000000 16 H 6.408435 2.093149 1.074779 3.040517 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612841 -0.478701 -0.747631 2 1 0 1.515705 0.123396 -0.742878 3 1 0 0.602690 -1.058705 -1.664086 4 6 0 -0.612841 0.478701 -0.747631 5 1 0 -1.515705 -0.123396 -0.742878 6 1 0 -0.602690 1.058705 -1.664086 7 6 0 -0.612841 1.412895 0.438518 8 6 0 -0.385023 2.707433 0.366284 9 1 0 -0.806726 0.961183 1.395312 10 1 0 -0.382813 3.332060 1.239263 11 1 0 -0.194341 3.198318 -0.570637 12 6 0 0.612841 -1.412895 0.438518 13 6 0 0.385023 -2.707433 0.366284 14 1 0 0.806726 -0.961183 1.395312 15 1 0 0.382813 -3.332060 1.239263 16 1 0 0.194341 -3.198318 -0.570637 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367497 1.6563498 1.5526922 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 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 216.4677355221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691530358 A.U. after 7 cycles Convg = 0.2160D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005679 0.000002335 0.000003232 2 1 -0.000000204 0.000000788 -0.000000516 3 1 0.000000432 -0.000000527 0.000000930 4 6 0.000005663 -0.000002338 0.000003258 5 1 0.000000206 -0.000000787 -0.000000516 6 1 -0.000000436 0.000000526 0.000000928 7 6 -0.000001717 -0.000001429 -0.000003544 8 6 -0.000000809 0.000001794 0.000000325 9 1 -0.000000706 -0.000000263 -0.000000173 10 1 0.000000656 -0.000000304 -0.000000234 11 1 0.000000793 0.000000020 -0.000000036 12 6 0.000001734 0.000001432 -0.000003534 13 6 0.000000807 -0.000001794 0.000000328 14 1 0.000000707 0.000000264 -0.000000170 15 1 -0.000000655 0.000000305 -0.000000237 16 1 -0.000000793 -0.000000020 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005679 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004299 RMS 0.000001007 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 6 7 8 9 10 11 12 DE= -4.83D-09 DEPred=-5.00D-09 R= 9.66D-01 Trust test= 9.66D-01 RLast= 9.57D-04 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00333 0.01253 0.02268 Eigenvalues --- 0.02681 0.02681 0.02777 0.04000 0.04603 Eigenvalues --- 0.05155 0.05273 0.05358 0.09110 0.09143 Eigenvalues --- 0.12725 0.13132 0.14725 0.15490 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.20072 0.21990 Eigenvalues --- 0.22000 0.23597 0.27092 0.28519 0.30210 Eigenvalues --- 0.36827 0.37148 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37259 0.37992 Eigenvalues --- 0.53930 0.63745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.50208362D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93649 0.05023 0.01646 -0.00149 -0.00169 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R2 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R3 2.93906 0.00000 0.00000 -0.00002 -0.00002 2.93905 R4 2.85322 0.00000 0.00000 0.00001 0.00001 2.85323 R5 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85322 0.00000 0.00000 0.00001 0.00001 2.85323 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A2 1.89032 0.00000 0.00000 0.00000 -0.00001 1.89032 A3 1.91754 0.00000 0.00000 -0.00001 -0.00001 1.91753 A4 1.89843 0.00000 0.00000 0.00001 0.00001 1.89844 A5 1.91021 0.00000 0.00000 0.00000 0.00001 1.91021 A6 1.96154 0.00000 0.00000 0.00001 0.00000 1.96155 A7 1.89032 0.00000 0.00000 0.00000 -0.00001 1.89032 A8 1.89843 0.00000 0.00000 0.00001 0.00001 1.89844 A9 1.96154 0.00000 0.00000 0.00001 0.00000 1.96155 A10 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A11 1.91754 0.00000 0.00000 -0.00001 -0.00001 1.91753 A12 1.91021 0.00000 0.00000 0.00000 0.00001 1.91021 A13 2.17164 0.00000 0.00000 -0.00001 0.00000 2.17164 A14 2.02523 0.00000 0.00000 0.00000 0.00001 2.02523 A15 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A18 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A19 2.17164 0.00000 0.00000 -0.00001 0.00000 2.17164 A20 2.02523 0.00000 0.00000 0.00000 0.00001 2.02523 A21 2.08628 0.00000 0.00000 0.00000 0.00000 2.08628 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.13237 0.00000 0.00003 -0.00001 0.00002 -3.13235 D2 1.10731 0.00000 0.00003 -0.00001 0.00002 1.10733 D3 -1.01070 0.00000 0.00003 -0.00002 0.00001 -1.01069 D4 1.10731 0.00000 0.00003 -0.00001 0.00002 1.10733 D5 -0.93619 0.00000 0.00003 -0.00001 0.00002 -0.93617 D6 -3.05421 0.00000 0.00003 -0.00002 0.00001 -3.05420 D7 -1.01070 0.00000 0.00003 -0.00002 0.00001 -1.01069 D8 -3.05421 0.00000 0.00003 -0.00002 0.00001 -3.05420 D9 1.11097 0.00000 0.00002 -0.00003 -0.00001 1.11096 D10 -2.26731 0.00000 0.00001 -0.00002 -0.00001 -2.26732 D11 0.88369 0.00000 0.00000 -0.00002 -0.00002 0.88367 D12 -0.20145 0.00000 0.00001 -0.00002 -0.00002 -0.20147 D13 2.94955 0.00000 0.00000 -0.00003 -0.00003 2.94952 D14 1.90981 0.00000 0.00001 -0.00001 0.00000 1.90981 D15 -1.22237 0.00000 0.00001 -0.00002 -0.00001 -1.22239 D16 1.90981 0.00000 0.00001 -0.00001 0.00000 1.90981 D17 -1.22237 0.00000 0.00001 -0.00002 -0.00001 -1.22239 D18 -2.26731 0.00000 0.00001 -0.00002 -0.00001 -2.26732 D19 0.88369 0.00000 0.00000 -0.00002 -0.00002 0.88367 D20 -0.20145 0.00000 0.00001 -0.00002 -0.00002 -0.20147 D21 2.94955 0.00000 0.00000 -0.00003 -0.00003 2.94952 D22 -3.12785 0.00000 0.00000 0.00001 0.00001 -3.12784 D23 0.01763 0.00000 0.00000 -0.00001 -0.00001 0.01762 D24 0.00403 0.00000 0.00000 0.00002 0.00002 0.00405 D25 -3.13367 0.00000 0.00000 -0.00001 0.00000 -3.13367 D26 -3.12785 0.00000 0.00000 0.00001 0.00001 -3.12784 D27 0.01763 0.00000 0.00000 -0.00001 -0.00001 0.01762 D28 0.00403 0.00000 0.00000 0.00002 0.00002 0.00405 D29 -3.13367 0.00000 0.00000 -0.00001 0.00000 -3.13367 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-2.001135D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9494 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3075 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7723 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.4468 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.388 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3075 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7723 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.388 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9494 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8671 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.4468 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.426 -DE/DX = 0.0 ! ! A14 A(4,7,9) 116.0371 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5348 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8677 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8487 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2833 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.426 -DE/DX = 0.0 ! ! A20 A(1,12,14) 116.0371 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5348 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8677 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8487 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2833 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4714 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 63.4443 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.9088 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 63.4443 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -53.64 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -174.9931 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -57.9088 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -174.9931 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 63.6538 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -129.9072 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 50.6316 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -11.5423 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 168.9965 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 109.4243 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -70.0369 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 109.4243 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -70.0369 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -129.9072 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 50.6316 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -11.5423 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 168.9965 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) -179.2124 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) 1.0103 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2312 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.5461 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.2124 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0103 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2312 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167784 -0.202595 -0.122096 2 1 0 2.196525 -1.287423 -0.127210 3 1 0 2.633575 0.139795 0.795621 4 6 0 0.678809 0.246691 -0.125511 5 1 0 0.650090 1.331523 -0.129902 6 1 0 0.208594 -0.096426 0.789676 7 6 0 -0.081554 -0.291542 -1.313711 8 6 0 -1.007979 -1.224192 -1.244084 9 1 0 0.177994 0.127719 -2.269716 10 1 0 -1.514912 -1.585842 -2.118431 11 1 0 -1.301332 -1.663418 -0.308042 12 6 0 2.933871 0.336579 -1.306186 13 6 0 3.859948 1.269172 -1.231347 14 1 0 2.678940 -0.081923 -2.263764 15 1 0 4.371093 1.631515 -2.102951 16 1 0 4.148778 1.707654 -0.293552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085221 0.000000 3 H 1.084619 1.754873 0.000000 4 C 1.555286 2.158002 2.163567 0.000000 5 H 2.158002 3.041438 2.492192 1.085221 0.000000 6 H 2.163567 2.492192 2.436466 1.084619 1.754873 7 C 2.547034 2.754853 3.465150 1.509857 2.138001 8 C 3.519657 3.394150 4.391102 2.501990 3.243805 9 H 2.946293 3.266103 3.927635 2.205127 2.500164 10 H 4.411459 4.222414 5.355321 3.484583 4.141558 11 H 3.768732 3.522651 4.466893 2.757315 3.579029 12 C 1.509857 2.138001 2.132251 2.547034 2.754853 13 C 2.501990 3.243805 2.624516 3.519657 3.394150 14 H 2.205127 2.500164 3.067745 2.946293 3.266103 15 H 3.484583 4.141558 3.694038 4.411459 4.222414 16 H 2.757315 3.579029 2.437278 3.768732 3.522651 6 7 8 9 10 6 H 0.000000 7 C 2.132251 0.000000 8 C 2.624516 1.316415 0.000000 9 H 3.067745 1.075681 2.070295 0.000000 10 H 3.694038 2.092200 1.073432 2.413527 0.000000 11 H 2.437278 2.093149 1.074779 3.040517 1.824594 12 C 3.465150 3.080160 4.240053 2.926922 4.913972 13 C 4.391102 4.240053 5.469345 3.992231 6.150377 14 H 3.927635 2.926922 3.992231 2.509725 4.457723 15 H 5.355321 4.913972 6.150377 4.457723 6.707957 16 H 4.466893 4.788865 6.007610 4.708348 6.801080 11 12 13 14 15 11 H 0.000000 12 C 4.788865 0.000000 13 C 6.007610 1.316415 0.000000 14 H 4.708348 1.075681 2.070295 0.000000 15 H 6.801080 2.092200 1.073432 2.413527 0.000000 16 H 6.408435 2.093149 1.074779 3.040517 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612841 -0.478701 -0.747631 2 1 0 1.515705 0.123396 -0.742878 3 1 0 0.602690 -1.058705 -1.664086 4 6 0 -0.612841 0.478701 -0.747631 5 1 0 -1.515705 -0.123396 -0.742878 6 1 0 -0.602690 1.058705 -1.664086 7 6 0 -0.612841 1.412895 0.438518 8 6 0 -0.385023 2.707433 0.366284 9 1 0 -0.806726 0.961183 1.395312 10 1 0 -0.382813 3.332060 1.239263 11 1 0 -0.194341 3.198318 -0.570637 12 6 0 0.612841 -1.412895 0.438518 13 6 0 0.385023 -2.707433 0.366284 14 1 0 0.806726 -0.961183 1.395312 15 1 0 0.382813 -3.332060 1.239263 16 1 0 0.194341 -3.198318 -0.570637 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367497 1.6563498 1.5526922 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39774 0.45086 0.49785 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09215 1.09386 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28288 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39429 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45673 1.63143 1.64855 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99123 2.09023 2.35751 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452924 0.382231 0.391615 0.249693 -0.048027 -0.039390 2 H 0.382231 0.503028 -0.022052 -0.048027 0.003401 -0.000591 3 H 0.391615 -0.022052 0.496405 -0.039390 -0.000591 -0.002238 4 C 0.249693 -0.048027 -0.039390 5.452924 0.382231 0.391615 5 H -0.048027 0.003401 -0.000591 0.382231 0.503028 -0.022052 6 H -0.039390 -0.000591 -0.002238 0.391615 -0.022052 0.496405 7 C -0.089715 -0.000135 0.003776 0.269567 -0.046028 -0.050738 8 C 0.000615 0.001359 -0.000035 -0.081030 0.001476 0.001129 9 H -0.000600 0.000242 -0.000032 -0.038321 -0.000702 0.002159 10 H -0.000067 -0.000012 0.000001 0.002588 -0.000060 0.000060 11 H 0.000052 0.000085 -0.000002 -0.001877 0.000056 0.002309 12 C 0.269567 -0.046028 -0.050738 -0.089715 -0.000135 0.003776 13 C -0.081030 0.001476 0.001129 0.000615 0.001359 -0.000035 14 H -0.038321 -0.000702 0.002159 -0.000600 0.000242 -0.000032 15 H 0.002588 -0.000060 0.000060 -0.000067 -0.000012 0.000001 16 H -0.001877 0.000056 0.002309 0.000052 0.000085 -0.000002 7 8 9 10 11 12 1 C -0.089715 0.000615 -0.000600 -0.000067 0.000052 0.269567 2 H -0.000135 0.001359 0.000242 -0.000012 0.000085 -0.046028 3 H 0.003776 -0.000035 -0.000032 0.000001 -0.000002 -0.050738 4 C 0.269567 -0.081030 -0.038321 0.002588 -0.001877 -0.089715 5 H -0.046028 0.001476 -0.000702 -0.000060 0.000056 -0.000135 6 H -0.050738 0.001129 0.002159 0.000060 0.002309 0.003776 7 C 5.292920 0.541314 0.398316 -0.051308 -0.054865 0.000235 8 C 0.541314 5.196559 -0.041780 0.396484 0.399740 0.000114 9 H 0.398316 -0.041780 0.454058 -0.001997 0.002280 0.001726 10 H -0.051308 0.396484 -0.001997 0.466162 -0.021692 0.000002 11 H -0.054865 0.399740 0.002280 -0.021692 0.469887 0.000000 12 C 0.000235 0.000114 0.001726 0.000002 0.000000 5.292920 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541314 14 H 0.001726 0.000110 0.000276 -0.000002 0.000000 0.398316 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051308 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054865 13 14 15 16 1 C -0.081030 -0.038321 0.002588 -0.001877 2 H 0.001476 -0.000702 -0.000060 0.000056 3 H 0.001129 0.002159 0.000060 0.002309 4 C 0.000615 -0.000600 -0.000067 0.000052 5 H 0.001359 0.000242 -0.000012 0.000085 6 H -0.000035 -0.000032 0.000001 -0.000002 7 C 0.000114 0.001726 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000276 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541314 0.398316 -0.051308 -0.054865 13 C 5.196559 -0.041780 0.396484 0.399740 14 H -0.041780 0.454058 -0.001997 0.002280 15 H 0.396484 -0.001997 0.466162 -0.021692 16 H 0.399740 0.002280 -0.021692 0.469887 Mulliken atomic charges: 1 1 C -0.450257 2 H 0.225731 3 H 0.217625 4 C -0.450257 5 H 0.225731 6 H 0.217625 7 C -0.215181 8 C -0.416055 9 H 0.224267 10 H 0.209842 11 H 0.204028 12 C -0.215181 13 C -0.416055 14 H 0.224267 15 H 0.209842 16 H 0.204028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006901 4 C -0.006901 7 C 0.009086 8 C -0.002185 12 C 0.009086 13 C -0.002185 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3061 YY= -38.0573 ZZ= -36.5657 XY= 1.4271 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3297 YY= 0.9190 ZZ= 2.4106 XY= 1.4271 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6801 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9050 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0988 XYZ= -1.0503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4323 YYYY= -798.0986 ZZZZ= -147.3008 XXXY= 97.8625 XXXZ= 0.0000 YYYX= 93.9518 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0281 XXZZ= -48.6020 YYZZ= -150.4725 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.2924 N-N= 2.164677355221D+02 E-N=-9.711225201150D+02 KE= 2.312815400320D+02 Symmetry A KE= 1.167040357706D+02 Symmetry B KE= 1.145775042614D+02 1|1|UNPC-CHWS-138|FOpt|RHF|3-21G|C6H10|LKB110|30-Jan-2013|0||# opt=tig ht hf/3-21g geom=connectivity int(grid=ultrafine)||Gauche_optimisation _321G||0,1|C,2.1677835344,-0.2025949236,-0.1220960722|H,2.1965250204,- 1.2874233867,-0.127209711|H,2.6335750003,0.1397945215,0.795621264|C,0. 6788087811,0.2466907553,-0.1255108605|H,0.6500902317,1.3315229906,-0.1 299020941|H,0.2085942741,-0.0964261064,0.7896757148|C,-0.0815544062,-0 .2915417821,-1.3137114883|C,-1.0079794225,-1.2241918585,-1.2440836094| H,0.1779942326,0.1277194058,-2.2697162453|H,-1.514911856,-1.585842369, -2.1184312714|H,-1.3013315829,-1.6634179506,-0.3080416622|C,2.93387137 38,0.3365790944,-1.3061855847|C,3.8599477735,1.269171837,-1.2313471225 |H,2.6789404668,-0.081922658,-2.2637643288|H,4.3710934198,1.6315152556 ,-2.1029506982|H,4.1487781155,1.7076542675,-0.293551959||Version=EM64W -G09RevC.01|State=1-A|HF=-231.6915304|RMSD=2.160e-009|RMSF=1.753e-006| Dipole=-0.0001216,-0.00002,0.0503989|Quadrupole=-1.366825,-0.4254148,1 .7922399,1.843569,-0.0068916,0.0035687|PG=C02 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 30 13:09:32 2013.