Entering Link 1 = C:\G09W\l1.exe PID= 2908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\KM_COPE_G1_OP.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97436 1.76297 1.21283 H 0.07295 1.55261 1.15131 H -1.12588 2.82219 1.21487 C -1.54359 1.16049 2.51075 H -1.0433 1.59073 3.35307 H -2.5909 1.37085 2.57227 C -1.32551 -0.36399 2.50781 H -1.30532 -0.89977 1.58184 C -1.69441 1.14375 0.00052 H -2.07394 0.14489 0.05653 C -1.15917 -1.02695 3.67802 H -1.00765 -2.08616 3.67598 H -1.17936 -0.49117 4.604 C -1.84735 1.86392 -1.13725 H -1.46782 2.86278 -1.19326 H -2.34764 1.43368 -1.97957 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(1,9) 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) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 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(4,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 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(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,11,12) -180.0 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9999 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974363 1.762975 1.212832 2 1 0 0.072949 1.552613 1.151309 3 1 0 -1.125884 2.822190 1.214871 4 6 0 -1.543588 1.160488 2.510750 5 1 0 -1.043296 1.590731 3.353068 6 1 0 -2.590900 1.370849 2.572273 7 6 0 -1.325511 -0.363991 2.507815 8 1 0 -1.305324 -0.899767 1.581836 9 6 0 -1.694409 1.143746 0.000523 10 1 0 -2.073944 0.144889 0.056535 11 6 0 -1.159170 -1.026948 3.678022 12 1 0 -1.007648 -2.086163 3.675983 13 1 0 -1.179358 -0.491172 4.604001 14 6 0 -1.847352 1.863920 -1.137248 15 1 0 -1.467818 2.862778 -1.193259 16 1 0 -2.347643 1.433677 -1.979567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 2.708485 2.845902 3.744306 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.790944 3.067328 2.708485 3.744306 11 C 3.727598 3.815302 4.569911 2.509019 2.640315 12 H 4.569911 4.558767 5.492083 3.490808 3.691218 13 H 4.077159 4.203143 4.739981 2.691159 2.432625 14 C 2.509019 3.003658 2.640315 3.727598 4.569911 15 H 2.691159 3.096368 2.432624 4.077159 4.739981 16 H 3.490808 3.959267 3.691219 4.569911 5.492084 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 2.948875 2.613022 0.000000 10 H 2.845902 2.613022 2.002156 1.070000 0.000000 11 C 3.003658 1.355200 2.105120 4.303765 3.914739 12 H 3.959267 2.105120 2.425200 4.940947 4.383490 13 H 3.096367 2.105120 3.052261 4.912254 4.678066 14 C 3.815302 4.303765 3.914739 1.355200 2.105120 15 H 4.203141 4.912254 4.678067 2.105120 3.052261 16 H 4.558768 4.940947 4.383490 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.658405 6.282950 6.241363 0.000000 15 H 6.241363 6.957966 6.703761 1.070000 0.000000 16 H 6.282950 6.794858 6.957966 1.070000 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 0.082053 4 6 0 -0.680316 0.808373 -0.360652 5 1 0 -1.231693 1.682025 -0.082053 6 1 0 -0.522938 0.808373 -1.419015 7 6 0 -1.473886 -0.449031 0.040322 8 1 0 -0.955802 -1.349181 0.297655 9 6 0 1.473886 -0.449031 -0.040322 10 1 0 0.955802 -1.349181 -0.297655 11 6 0 -2.828403 -0.415471 0.067256 12 1 0 -3.379779 -1.289122 0.345855 13 1 0 -3.346487 0.484678 -0.190079 14 6 0 2.828403 -0.415471 -0.067256 15 1 0 3.346487 0.484679 0.190076 16 1 0 3.379779 -1.289122 -0.345854 --------------------------------------------------------------------- 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 215.1012858458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677645829 A.U. after 11 cycles Convg = 0.5516D-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 -0.039094 -0.046047 2 H 0.382174 0.494434 -0.021360 -0.046047 -0.001184 0.003395 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001680 -0.001184 4 C 0.246963 -0.046047 -0.039094 5.447862 0.394714 0.382174 5 H -0.039094 -0.001184 -0.001680 0.394714 0.480653 -0.021360 6 H -0.046047 0.003395 -0.001184 0.382174 -0.021360 0.494434 7 C -0.089054 -0.000425 0.003850 0.271423 -0.045519 -0.047962 8 H -0.003955 0.000596 0.000028 -0.031168 0.001492 0.001158 9 C 0.271423 -0.047962 -0.045519 -0.089054 0.003850 -0.000425 10 H -0.031168 0.001158 0.001492 -0.003955 0.000028 0.000596 11 C 0.002651 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 12 H -0.000076 -0.000003 0.000000 0.002596 0.000067 -0.000061 13 H 0.000017 0.000008 0.000000 -0.001381 0.001521 0.000271 14 C -0.082277 -0.001212 -0.000418 0.002651 -0.000049 0.000196 15 H -0.001381 0.000271 0.001521 0.000017 0.000000 0.000008 16 H 0.002596 -0.000061 0.000067 -0.000076 0.000000 -0.000003 7 8 9 10 11 12 1 C -0.089054 -0.003955 0.271423 -0.031168 0.002651 -0.000076 2 H -0.000425 0.000596 -0.047962 0.001158 0.000196 -0.000003 3 H 0.003850 0.000028 -0.045519 0.001492 -0.000049 0.000000 4 C 0.271423 -0.031168 -0.089054 -0.003955 -0.082277 0.002596 5 H -0.045519 0.001492 0.003850 0.000028 -0.000418 0.000067 6 H -0.047962 0.001158 -0.000425 0.000596 -0.001212 -0.000061 7 C 5.310822 0.397435 -0.005609 0.000052 0.541371 -0.051928 8 H 0.397435 0.441025 0.000052 0.002286 -0.038142 -0.001078 9 C -0.005609 0.000052 5.310822 0.397435 0.000171 0.000002 10 H 0.000052 0.002286 0.397435 0.441025 0.000108 -0.000003 11 C 0.541371 -0.038142 0.000171 0.000108 5.206050 0.394706 12 H -0.051928 -0.001078 0.000002 -0.000003 0.394706 0.464413 13 H -0.054292 0.001924 -0.000003 0.000000 0.400285 -0.018839 14 C 0.000171 0.000108 0.541371 -0.038142 -0.000001 0.000000 15 H -0.000003 0.000000 -0.054292 0.001924 0.000000 0.000000 16 H 0.000002 -0.000003 -0.051928 -0.001078 0.000000 0.000000 13 14 15 16 1 C 0.000017 -0.082277 -0.001381 0.002596 2 H 0.000008 -0.001212 0.000271 -0.000061 3 H 0.000000 -0.000418 0.001521 0.000067 4 C -0.001381 0.002651 0.000017 -0.000076 5 H 0.001521 -0.000049 0.000000 0.000000 6 H 0.000271 0.000196 0.000008 -0.000003 7 C -0.054292 0.000171 -0.000003 0.000002 8 H 0.001924 0.000108 0.000000 -0.000003 9 C -0.000003 0.541371 -0.054292 -0.051928 10 H 0.000000 -0.038142 0.001924 -0.001078 11 C 0.400285 -0.000001 0.000000 0.000000 12 H -0.018839 0.000000 0.000000 0.000000 13 H 0.462818 0.000000 0.000000 0.000000 14 C 0.000000 5.206050 0.400285 0.394706 15 H 0.000000 0.400285 0.462818 -0.018839 16 H 0.000000 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.226979 6 H 0.236024 7 C -0.230333 8 H 0.228242 9 C -0.230333 10 H 0.228242 11 C -0.423438 12 H 0.210204 13 H 0.207670 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 4 C 0.007656 7 C -0.002091 9 C -0.002091 11 C -0.005565 14 C -0.005565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 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= 0.0000 YYXZ= -5.0572 ZZXY= 0.0000 N-N= 2.151012858458D+02 E-N=-9.682573669012D+02 KE= 2.311354237128D+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 -0.021382836 -0.019781537 -0.005497385 2 1 0.010839456 -0.001465660 0.000467441 3 1 0.000959937 0.009520288 -0.002782111 4 6 0.011886730 -0.020772243 -0.017492082 5 1 0.001819602 0.002350008 0.009511249 6 1 -0.010384313 0.003409420 0.000634442 7 6 0.004647282 -0.008403733 0.061415424 8 1 -0.000044238 0.000677042 -0.000041130 9 6 0.004711053 0.048369334 -0.038759384 10 1 0.000263257 0.000257916 0.000571137 11 6 -0.005277378 0.019610255 -0.050610498 12 1 0.000361684 -0.002127165 0.005318455 13 1 0.001075093 -0.003049948 0.004229569 14 6 0.001766702 -0.034602313 0.042111708 15 1 -0.001211257 0.002467844 -0.004559581 16 1 -0.000030775 0.003540493 -0.004517256 ------------------------------------------------------------------- Cartesian Forces: Max 0.061415424 RMS 0.018254651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989249 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=-2.10546387D-02 EMin= 2.36824042D-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 0.00928 0.00000 0.02360 0.02360 2.04561 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R8 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R9 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R10 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R11 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R12 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R13 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 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 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A8 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 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 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A12 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A13 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A14 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A17 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A18 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A19 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A20 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A21 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D2 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D5 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D6 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D7 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D8 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D9 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D10 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D11 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D12 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D13 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D14 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D15 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D16 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D17 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D18 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D19 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D20 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D21 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 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 0.00000 -0.00021 0.00000 -0.00314 -0.00314 -0.00314 D27 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 3.14159 -0.00045 0.00000 -0.01060 -0.01060 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.421706 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005092 1.676072 1.146169 2 1 0 0.055253 1.456884 1.082640 3 1 0 -1.125335 2.751080 1.187141 4 6 0 -1.557741 1.055719 2.468757 5 1 0 -1.073350 1.535840 3.309370 6 1 0 -2.620439 1.264861 2.526591 7 6 0 -1.307477 -0.442390 2.641383 8 1 0 -1.275884 -1.054666 1.764945 9 6 0 -1.711918 1.224386 -0.131775 10 1 0 -2.118426 0.235548 -0.162990 11 6 0 -1.121897 -1.009195 3.812909 12 1 0 -0.949516 -2.064628 3.899140 13 1 0 -1.136309 -0.428756 4.715058 14 6 0 -1.849592 1.995777 -1.187323 15 1 0 -1.464771 2.997213 -1.192725 16 1 0 -2.350765 1.647069 -2.069546 --------------------------------------------------------------------- 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 2.168816 2.497661 2.446092 1.082488 0.000000 6 H 2.164256 3.046506 2.497661 1.084625 1.754894 7 C 2.610552 2.809619 3.513723 1.528648 2.101051 8 H 2.813030 2.923243 3.852302 2.242436 3.022745 9 C 1.528648 2.156792 2.101051 2.610552 3.513723 10 H 2.242436 2.787138 3.022745 2.813030 3.852302 11 C 3.786265 3.862849 4.586321 2.502115 2.594824 12 H 4.644865 4.619879 5.529638 3.486044 3.650552 13 H 4.145418 4.262620 4.749493 2.725279 2.416518 14 C 2.502115 3.011905 2.594824 3.786265 4.586321 15 H 2.725279 3.140122 2.416518 4.145417 4.749492 16 H 3.486044 3.970059 3.650552 4.644865 5.529638 6 7 8 9 10 6 H 0.000000 7 C 2.156792 0.000000 8 H 2.787138 1.069591 0.000000 9 C 2.809619 3.260694 2.996957 0.000000 10 H 2.923243 2.996957 2.468089 1.069591 0.000000 11 C 3.011905 1.314602 2.054248 4.571383 4.283717 12 H 3.970059 2.083685 2.383553 5.258055 4.812282 13 H 3.140122 2.080772 3.019009 5.153251 5.020081 14 C 3.862849 4.571383 4.283717 1.314602 2.054248 15 H 4.262619 5.153251 5.020081 2.080772 3.019009 16 H 4.619879 5.258055 4.812282 2.083685 2.383553 11 12 13 14 15 11 C 0.000000 12 H 1.072888 0.000000 13 H 1.072842 1.837577 0.000000 14 C 5.878921 6.570322 6.420688 0.000000 15 H 6.420688 7.198250 6.837182 1.072842 0.000000 16 H 6.570322 7.166966 7.198250 1.072888 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 1.428830 3 1 0 1.218758 1.613196 0.102327 4 6 0 -0.694523 0.701025 -0.357088 5 1 0 -1.218758 1.613196 -0.102327 6 1 0 -0.527961 0.695133 -1.428830 7 6 0 -1.629971 -0.442640 0.035000 8 1 0 -1.195561 -1.381783 0.305779 9 6 0 1.629971 -0.442640 -0.035000 10 1 0 1.195561 -1.381783 -0.305779 11 6 0 -2.938800 -0.322639 0.062333 12 1 0 -3.567180 -1.146246 0.341435 13 1 0 -3.413154 0.605220 -0.192730 14 6 0 2.938800 -0.322639 -0.062333 15 1 0 3.413154 0.605220 0.192730 16 1 0 3.567180 -1.146246 -0.341434 --------------------------------------------------------------------- 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 213.0302410900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685714802 A.U. after 11 cycles Convg = 0.9064D-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 -0.004322158 -0.005710443 -0.000260174 2 1 0.000677412 -0.000593532 -0.001087500 3 1 0.003638744 0.001623203 0.004567970 4 6 0.001984285 -0.004273637 -0.005399693 5 1 -0.001915200 0.005737365 -0.000395347 6 1 -0.001035199 -0.000934464 0.000221305 7 6 -0.000157525 0.007669971 -0.003151452 8 1 -0.001702107 -0.000391113 -0.005713967 9 6 0.002147093 0.000826742 0.007968145 10 1 0.000331102 -0.005463972 0.002394780 11 6 0.000539642 0.000247649 -0.001380346 12 1 -0.000268322 0.000145502 0.002361078 13 1 0.000775091 -0.001813171 0.002924682 14 6 -0.000678638 -0.000841311 0.001043803 15 1 -0.000766131 0.001851380 -0.002903025 16 1 0.000751912 0.001919829 -0.001190259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007968145 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=-3.06057770D-03 EMin= 2.35590869D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146970 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336228 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 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R8 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R9 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R10 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R11 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R12 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R13 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 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 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A8 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 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 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A12 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A13 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A14 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A17 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A18 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A19 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A20 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A21 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D2 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D5 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D6 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D7 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D8 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D9 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D10 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D11 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D12 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D13 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D14 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D15 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D16 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D17 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D18 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D19 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D20 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D21 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 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 -0.00165 -0.00014 -0.00870 D25 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00013 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.266566 0.001800 NO RMS Displacement 0.082672 0.001200 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 -0.978205 1.689383 1.172208 2 1 0 0.081324 1.447246 1.132789 3 1 0 -1.067953 2.770493 1.217329 4 6 0 -1.572932 1.092355 2.471032 5 1 0 -1.113731 1.589037 3.320344 6 1 0 -2.638037 1.310680 2.496952 7 6 0 -1.354571 -0.402475 2.612794 8 1 0 -1.415485 -0.988417 1.713309 9 6 0 -1.660509 1.202900 -0.092739 10 1 0 -1.977366 0.175532 -0.107822 11 6 0 -1.115628 -1.006302 3.753502 12 1 0 -0.987452 -2.070289 3.812013 13 1 0 -1.040088 -0.463298 4.678130 14 6 0 -1.865837 1.950280 -1.152068 15 1 0 -1.572202 2.983877 -1.182938 16 1 0 -2.334587 1.559815 -2.035093 --------------------------------------------------------------------- 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 2.154745 2.496729 2.412594 1.085767 0.000000 6 H 2.157175 3.045410 2.496729 1.087560 1.754699 7 C 2.567647 2.770140 3.478103 1.517331 2.127146 8 H 2.766698 2.917173 3.807386 2.220033 3.052357 9 C 1.517331 2.143736 2.127146 2.567647 3.478103 10 H 2.220033 2.719297 3.052357 2.766698 3.807386 11 C 3.734794 3.784274 4.549575 2.501643 2.631238 12 H 4.593887 4.549020 5.492909 3.484729 3.694368 13 H 4.114530 4.180572 4.736594 2.752319 2.461927 14 C 2.501643 3.043855 2.631238 3.734794 4.549575 15 H 2.752319 3.233880 2.461927 4.114530 4.736594 16 H 3.484729 3.985571 3.694368 4.593887 5.492909 6 7 8 9 10 6 H 0.000000 7 C 2.143736 0.000000 8 H 2.719297 1.075226 0.000000 9 C 2.770140 3.160812 2.850213 0.000000 10 H 2.917173 2.850214 2.233161 1.075226 0.000000 11 C 3.043855 1.312599 2.062188 4.468896 4.129061 12 H 3.985571 2.086746 2.399629 5.139442 4.624797 13 H 3.233880 2.090027 3.034277 5.091397 4.918529 14 C 3.784274 4.468896 4.129061 1.312599 2.062188 15 H 4.180572 5.091397 4.918529 2.090027 3.034277 16 H 4.549020 5.139442 4.624797 2.086746 2.399629 11 12 13 14 15 11 C 0.000000 12 H 1.073276 0.000000 13 H 1.074940 1.826294 0.000000 14 C 5.776574 6.448150 6.363838 0.000000 15 H 6.363838 7.129942 6.820431 1.074940 0.000000 16 H 6.448150 7.012922 7.129942 1.073276 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 -1.197090 1.652499 -0.148751 6 1 0 -0.479227 0.713068 -1.445327 7 6 0 -1.580384 -0.435116 -0.008410 8 1 0 -1.103121 -1.381414 0.172844 9 6 0 1.580384 -0.435116 0.008410 10 1 0 1.103121 -1.381414 -0.172844 11 6 0 -2.887100 -0.350915 0.082790 12 1 0 -3.491290 -1.204033 0.325823 13 1 0 -3.409187 0.573851 -0.083736 14 6 0 2.887100 -0.350915 -0.082790 15 1 0 3.409187 0.573851 0.083736 16 1 0 3.491290 -1.204033 -0.325823 --------------------------------------------------------------------- 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 214.4725151352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688160915 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 0.000088837 -0.000215744 -0.000696255 2 1 -0.000805112 -0.000415867 -0.000181852 3 1 0.001919170 -0.000660628 -0.000021985 4 6 -0.000289478 -0.000641180 0.000210465 5 1 -0.001995295 0.000335532 -0.000162308 6 1 0.000564358 -0.000612313 -0.000401005 7 6 -0.000937149 0.004056290 -0.004373792 8 1 -0.001006398 0.000153983 -0.000086954 9 6 0.001399054 -0.002083611 0.005492084 10 1 0.000961825 -0.000344313 -0.000020941 11 6 0.001653731 -0.002224022 0.003822950 12 1 0.000320072 -0.000024846 0.000436731 13 1 0.000080466 -0.000427285 0.000131890 14 6 -0.001541289 0.002704186 -0.003550753 15 1 -0.000194025 -0.000057639 -0.000406786 16 1 -0.000218767 0.000457458 -0.000191489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005492084 RMS 0.001655996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005421526 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= 1.83996804D-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 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R8 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R9 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R10 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R11 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R12 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R13 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 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 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A8 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A12 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91322 A13 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A14 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A17 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A18 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A19 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A20 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A21 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D2 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D5 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D6 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D7 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D8 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D9 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D10 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D11 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D12 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D13 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D14 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D15 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D16 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D17 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D18 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D19 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D20 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D21 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 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 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.286758 0.001800 NO RMS Displacement 0.112116 0.001200 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 -0.933015 1.627407 1.169325 2 1 0 0.102385 1.296487 1.170417 3 1 0 -0.923984 2.711147 1.222236 4 6 0 -1.636168 1.077265 2.430227 5 1 0 -1.265476 1.615171 3.296610 6 1 0 -2.701464 1.280510 2.356758 7 6 0 -1.414705 -0.404693 2.627631 8 1 0 -1.557313 -1.025716 1.759788 9 6 0 -1.603059 1.193655 -0.114074 10 1 0 -1.850566 0.148652 -0.190682 11 6 0 -1.068966 -0.963812 3.770897 12 1 0 -0.931346 -2.024247 3.865465 13 1 0 -0.902131 -0.387451 4.663168 14 6 0 -1.890966 1.999750 -1.117332 15 1 0 -1.676242 3.052877 -1.085864 16 1 0 -2.360243 1.643814 -2.014825 --------------------------------------------------------------------- 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 2.153142 2.548196 2.370825 1.085069 0.000000 6 H 2.158181 3.044541 2.548196 1.086997 1.748537 7 C 2.547177 2.705374 3.453173 1.511362 2.132991 8 H 2.788809 2.914546 3.828082 2.208672 3.069409 9 C 1.511362 2.137529 2.132991 2.547177 3.453173 10 H 2.208672 2.642751 3.069409 2.788809 3.828082 11 C 3.674381 3.639164 4.474598 2.507012 2.629585 12 H 4.539135 4.399904 5.423161 3.489421 3.698730 13 H 4.033305 4.005498 4.630530 2.769518 2.451529 14 C 2.507012 3.114775 2.629585 3.674381 4.474598 15 H 2.769518 3.367376 2.451529 4.033305 4.630530 16 H 3.489421 4.041155 3.698730 4.539135 5.423161 6 7 8 9 10 6 H 0.000000 7 C 2.137529 0.000000 8 H 2.642750 1.076642 0.000000 9 C 2.705374 3.179173 2.905005 0.000000 10 H 2.914546 2.905005 2.295533 1.076642 0.000000 11 C 3.114774 1.318790 2.070477 4.475815 4.188387 12 H 4.041155 2.094952 2.413043 5.161668 4.692418 13 H 3.367376 2.099152 3.044054 5.080673 4.974615 14 C 3.639164 4.475815 4.188387 1.318790 2.070477 15 H 4.005498 5.080673 4.974615 2.099152 3.044054 16 H 4.399904 5.161668 4.692418 2.094952 2.413043 11 12 13 14 15 11 C 0.000000 12 H 1.073501 0.000000 13 H 1.075255 1.821067 0.000000 14 C 5.775220 6.476240 6.331722 0.000000 15 H 6.331722 7.130759 6.744366 1.075255 0.000000 16 H 6.476240 7.076314 7.130759 1.073501 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 -1.146896 1.632582 -0.299718 6 1 0 -0.362596 0.606506 -1.478456 7 6 0 -1.587788 -0.442278 -0.075605 8 1 0 -1.147472 -1.419495 0.026011 9 6 0 1.587788 -0.442278 0.075605 10 1 0 1.147472 -1.419495 -0.026011 11 6 0 -2.885559 -0.297412 0.108808 12 1 0 -3.520664 -1.128194 0.351395 13 1 0 -3.372036 0.658375 0.031444 14 6 0 2.885559 -0.297412 -0.108808 15 1 0 3.372036 0.658375 -0.031444 16 1 0 3.520664 -1.128194 -0.351395 --------------------------------------------------------------------- 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 214.7058259516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689752698 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 0.001509099 0.002150794 -0.002105229 2 1 -0.000510585 -0.000770580 0.000684317 3 1 0.000225756 -0.000160938 -0.001425000 4 6 -0.001063062 -0.000245925 0.003185080 5 1 -0.000537434 -0.001170116 0.000670442 6 1 0.000339681 0.000040740 -0.001098062 7 6 0.001122093 -0.001387660 0.002985888 8 1 -0.001060962 -0.000057787 0.001031366 9 6 -0.000928873 0.002212766 -0.002518146 10 1 0.001155718 0.000462453 -0.000801965 11 6 0.000592754 0.000981284 -0.002330312 12 1 -0.000055077 -0.000054618 -0.000668333 13 1 -0.000700346 0.000487042 -0.000731290 14 6 -0.000661146 -0.001273312 0.002164769 15 1 0.000669209 -0.000620034 0.000655897 16 1 -0.000096825 -0.000594108 0.000300577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185080 RMS 0.001250305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003875508 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=-1.41527498D-03 EMin= 9.22291080D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776471 RMS(Int)= 0.02584381 Iteration 2 RMS(Cart)= 0.03861264 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 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 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R8 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R9 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R10 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R11 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R12 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R13 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 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 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A8 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 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 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A12 1.91322 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A13 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A14 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A17 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A18 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A19 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A20 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A21 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D2 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D5 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D6 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D7 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D8 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D9 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D10 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D11 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D12 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D13 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D14 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D15 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D16 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D17 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D18 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D19 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D20 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D21 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 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 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.599088 0.001800 NO RMS Displacement 0.153736 0.001200 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 -0.879446 1.603071 1.188309 2 1 0 0.136871 1.223247 1.263830 3 1 0 -0.817408 2.686345 1.221180 4 6 0 -1.690088 1.100103 2.410394 5 1 0 -1.372203 1.639326 3.297298 6 1 0 -2.740105 1.336005 2.253285 7 6 0 -1.533588 -0.380029 2.635042 8 1 0 -1.874337 -1.011311 1.831399 9 6 0 -1.483826 1.170484 -0.120639 10 1 0 -1.540087 0.106295 -0.278139 11 6 0 -1.029500 -0.933719 3.716107 12 1 0 -0.945398 -1.998668 3.825642 13 1 0 -0.676712 -0.351030 4.547977 14 6 0 -1.927617 1.981682 -1.055725 15 1 0 -1.893527 3.051196 -0.950979 16 1 0 -2.346287 1.617819 -1.975238 --------------------------------------------------------------------- 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 2.166093 2.566207 2.390463 1.085547 0.000000 6 H 2.160451 3.044458 2.566207 1.087598 1.747319 7 C 2.540399 2.690939 3.451749 1.505241 2.131297 8 H 2.870255 3.059467 3.893857 2.197101 3.070322 9 C 1.505241 2.132181 2.131297 2.540398 3.451749 10 H 2.197101 2.537211 3.070322 2.870255 3.893857 11 C 3.584352 3.467936 4.401648 2.505533 2.629336 12 H 4.464571 4.256162 5.361804 3.487101 3.700853 13 H 3.891912 3.731740 4.506996 2.775244 2.451413 14 C 2.505533 3.196509 2.629336 3.584352 4.401648 15 H 2.775244 3.517001 2.451413 3.891912 4.506996 16 H 3.487101 4.100406 3.700853 4.464571 5.361804 6 7 8 9 10 6 H 0.000000 7 C 2.132181 0.000000 8 H 2.537210 1.077251 0.000000 9 C 2.690939 3.162333 2.953503 0.000000 10 H 3.059467 2.953503 2.410584 1.077251 0.000000 11 C 3.196509 1.315058 2.066856 4.399398 4.158885 12 H 4.100406 2.093678 2.411391 5.089849 4.650327 13 H 3.517001 2.096281 3.041393 4.976184 4.924018 14 C 3.467936 4.399398 4.158885 1.315058 2.066856 15 H 3.731740 4.976184 4.924018 2.096281 3.041393 16 H 4.256162 5.089849 4.650327 2.093678 2.411391 11 12 13 14 15 11 C 0.000000 12 H 1.073865 0.000000 13 H 1.075171 1.818974 0.000000 14 C 5.663616 6.374612 6.197401 0.000000 15 H 6.197401 7.015425 6.579840 1.075171 0.000000 16 H 6.374612 6.977942 7.015424 1.073865 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 -1.124298 1.630669 -0.405626 6 1 0 -0.243314 0.594565 -1.502658 7 6 0 -1.569185 -0.442935 -0.194278 8 1 0 -1.168089 -1.437423 -0.297149 9 6 0 1.569185 -0.442935 0.194278 10 1 0 1.168089 -1.437423 0.297149 11 6 0 -2.827460 -0.291892 0.156877 12 1 0 -3.471811 -1.129970 0.345615 13 1 0 -3.278664 0.677218 0.271916 14 6 0 2.827460 -0.291892 -0.156877 15 1 0 3.278664 0.677218 -0.271916 16 1 0 3.471811 -1.129970 -0.345615 --------------------------------------------------------------------- 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 215.5549617008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690939091 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 0.003686714 0.003279952 0.000003086 2 1 -0.001268396 -0.000318148 0.000668760 3 1 -0.001361755 -0.000381233 -0.000379363 4 6 -0.002276182 0.002743885 0.003411761 5 1 0.001050328 -0.000948753 -0.000374591 6 1 0.001188070 -0.000024881 -0.000863224 7 6 -0.001895489 -0.002965721 -0.002356970 8 1 0.000071450 0.000017227 0.000843823 9 6 0.000280533 -0.003931140 -0.001552781 10 1 0.000102887 0.000727307 -0.000421753 11 6 0.001723800 -0.000501646 0.002653313 12 1 -0.000128344 0.000139920 -0.001116622 13 1 -0.000589733 0.000833624 -0.000597860 14 6 -0.001245289 0.002545156 -0.001494874 15 1 0.000711083 -0.000315366 0.000891658 16 1 -0.000049677 -0.000900182 0.000685638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003931140 RMS 0.001584538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264491 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=-1.17880494D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930938 RMS(Int)= 0.00492630 Iteration 2 RMS(Cart)= 0.00967413 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 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 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R8 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R9 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R10 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R11 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R12 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R13 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 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 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A8 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 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 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A12 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A13 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A14 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A17 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A18 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A19 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A20 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A21 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D2 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D5 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D6 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D7 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D8 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D9 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D10 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D11 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D12 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D13 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D14 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D15 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D16 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D17 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D18 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D19 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D20 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D21 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 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 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.425389 0.001800 NO RMS Displacement 0.112065 0.001200 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 -0.845360 1.616171 1.214099 2 1 0 0.165133 1.241027 1.350829 3 1 0 -0.795569 2.700348 1.223130 4 6 0 -1.712025 1.138888 2.414017 5 1 0 -1.387161 1.654712 3.312010 6 1 0 -2.743281 1.425356 2.227018 7 6 0 -1.627647 -0.350770 2.628605 8 1 0 -2.091466 -0.959671 1.871341 9 6 0 -1.388547 1.146435 -0.111247 10 1 0 -1.314981 0.088720 -0.298770 11 6 0 -1.023669 -0.932593 3.641595 12 1 0 -0.975770 -2.000872 3.737352 13 1 0 -0.547328 -0.367782 4.422563 14 6 0 -1.946973 1.922790 -1.013960 15 1 0 -2.042495 2.984309 -0.872979 16 1 0 -2.336118 1.533746 -1.935857 --------------------------------------------------------------------- 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 2.167086 2.535149 2.409721 1.085358 0.000000 6 H 2.159751 3.043116 2.535149 1.086518 1.751820 7 C 2.545910 2.716723 3.460785 1.507398 2.132330 8 H 2.935935 3.194721 3.936403 2.200551 3.067014 9 C 1.507398 2.135541 2.132330 2.545910 3.460785 10 H 2.200551 2.497944 3.067014 2.935935 3.936403 11 C 3.524306 3.374238 4.370271 2.504359 2.633419 12 H 4.412121 4.184144 5.334347 3.485882 3.703167 13 H 3.784063 3.539974 4.439755 2.767820 2.455428 14 C 2.504359 3.243149 2.633419 3.524306 4.370271 15 H 2.767820 3.585802 2.455429 3.784063 4.439755 16 H 3.485882 4.140561 3.703168 4.412121 5.334347 6 7 8 9 10 6 H 0.000000 7 C 2.135541 0.000000 8 H 2.497944 1.076726 0.000000 9 C 2.716723 3.131386 2.976648 0.000000 10 H 3.194721 2.976648 2.532081 1.076726 0.000000 11 C 3.243149 1.315088 2.067541 4.305731 4.080983 12 H 4.140561 2.092152 2.410576 4.988752 4.557602 13 H 3.585802 2.094198 3.040301 4.853446 4.805067 14 C 3.374238 4.305731 4.080983 1.315088 2.067541 15 H 3.539974 4.853446 4.805067 2.094198 3.040301 16 H 4.184144 4.988752 4.557602 2.092152 2.410576 11 12 13 14 15 11 C 0.000000 12 H 1.073631 0.000000 13 H 1.075092 1.822103 0.000000 14 C 5.538944 6.238055 6.063127 0.000000 15 H 6.063127 6.873506 6.443198 1.075092 0.000000 16 H 6.238055 6.821244 6.873506 1.073631 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 0.657488 1.510600 3 1 0 1.129487 1.647993 0.419461 4 6 0 -0.591088 0.709502 -0.505265 5 1 0 -1.129487 1.647993 -0.419461 6 1 0 -0.182285 0.657488 -1.510600 7 6 0 -1.540300 -0.439793 -0.280842 8 1 0 -1.155672 -1.417358 -0.516993 9 6 0 1.540300 -0.439793 0.280842 10 1 0 1.155672 -1.417358 0.516993 11 6 0 -2.762957 -0.325689 0.189844 12 1 0 -3.392683 -1.180491 0.349351 13 1 0 -3.191525 0.628245 0.439167 14 6 0 2.762957 -0.325689 -0.189844 15 1 0 3.191525 0.628245 -0.439167 16 1 0 3.392683 -1.180491 -0.349351 --------------------------------------------------------------------- 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 216.1119632765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691356626 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 0.002485759 0.001564434 0.000469086 2 1 -0.000809066 0.000197374 0.000272849 3 1 -0.000988599 -0.000370172 -0.000063197 4 6 -0.001664812 0.001941493 0.001518385 5 1 0.000771663 -0.000556278 -0.000461998 6 1 0.000864399 0.000038927 -0.000138892 7 6 -0.000766206 -0.001475192 -0.003194584 8 1 0.000012817 0.000147023 0.000410792 9 6 -0.000413128 -0.003561280 0.000339463 10 1 0.000117476 0.000409435 -0.000095339 11 6 0.001449619 -0.000308971 0.002010170 12 1 -0.000414749 0.000087324 -0.000301144 13 1 -0.000347834 0.000369580 -0.000233697 14 6 -0.001051457 0.002009334 -0.001046258 15 1 0.000400794 -0.000143376 0.000361935 16 1 0.000353325 -0.000349653 0.000152431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561280 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=-5.68208355D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098033 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 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R8 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R9 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R10 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R11 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R12 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R13 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 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 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A8 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 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 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A12 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A13 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A14 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A17 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A18 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A19 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A20 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A21 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D2 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D5 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D6 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D7 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D8 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D9 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D10 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D11 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D12 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D13 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D14 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D15 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D16 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D17 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D18 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D19 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D20 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D21 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 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 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.117366 0.001800 NO RMS Displacement 0.040887 0.001200 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 -0.848476 1.641609 1.221537 2 1 0 0.172309 1.303134 1.365792 3 1 0 -0.843029 2.726127 1.212091 4 6 0 -1.699065 1.155486 2.430409 5 1 0 -1.336840 1.641152 3.329975 6 1 0 -2.725864 1.468278 2.271595 7 6 0 -1.637211 -0.342989 2.611831 8 1 0 -2.128602 -0.932461 1.858365 9 6 0 -1.380333 1.132888 -0.097743 10 1 0 -1.274048 0.077726 -0.276601 11 6 0 -1.031724 -0.946211 3.613172 12 1 0 -1.009656 -2.015894 3.699783 13 1 0 -0.542952 -0.394187 4.395147 14 6 0 -1.949678 1.890460 -1.011585 15 1 0 -2.060797 2.951243 -0.879277 16 1 0 -2.317292 1.484454 -1.934747 --------------------------------------------------------------------- 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 2.164257 2.499960 2.430319 1.084572 0.000000 6 H 2.158066 3.040915 2.499960 1.085070 1.754834 7 C 2.548264 2.745305 3.465469 1.510685 2.131378 8 H 2.944505 3.245721 3.931365 2.207093 3.068551 9 C 1.510685 2.140471 2.131378 2.548264 3.465469 10 H 2.207093 2.508193 3.068551 2.944505 3.931365 11 C 3.528500 3.399996 4.391681 2.502280 2.620638 12 H 4.420974 4.226170 5.357531 3.484860 3.690230 13 H 3.782805 3.545348 4.467466 2.756498 2.430526 14 C 2.502280 3.240324 2.620638 3.528500 4.391681 15 H 2.756498 3.569784 2.430526 3.782805 4.467466 16 H 3.484860 4.138182 3.690230 4.420974 5.357531 6 7 8 9 10 6 H 0.000000 7 C 2.140471 0.000000 8 H 2.508193 1.075478 0.000000 9 C 2.745305 3.096125 2.941416 0.000000 10 H 3.245721 2.941416 2.511736 1.075478 0.000000 11 C 3.240324 1.316502 2.069464 4.267912 4.029579 12 H 4.138182 2.091908 2.411782 4.947063 4.501642 13 H 3.569784 2.092903 3.039620 4.818633 4.752098 14 C 3.399995 4.267912 4.029579 1.316502 2.069464 15 H 3.545348 4.818633 4.752098 2.092903 3.039620 16 H 4.226169 4.947063 4.501642 2.091908 2.411782 11 12 13 14 15 11 C 0.000000 12 H 1.073411 0.000000 13 H 1.074761 1.825179 0.000000 14 C 5.502520 6.191949 6.035830 0.000000 15 H 6.035830 6.837042 6.427698 1.074761 0.000000 16 H 6.191949 6.760938 6.837042 1.073411 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 -1.157373 1.656394 -0.370272 6 1 0 -0.202729 0.720328 -1.506881 7 6 0 -1.521495 -0.441941 -0.285570 8 1 0 -1.127902 -1.406611 -0.552307 9 6 0 1.521495 -0.441941 0.285570 10 1 0 1.127902 -1.406611 0.552307 11 6 0 -2.744459 -0.351406 0.193323 12 1 0 -3.364273 -1.216981 0.330515 13 1 0 -3.181215 0.594596 0.456832 14 6 0 2.744459 -0.351406 -0.193323 15 1 0 3.181215 0.594596 -0.456832 16 1 0 3.364273 -1.216981 -0.330515 --------------------------------------------------------------------- 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 216.2394557033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691506440 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 -0.000824080 -0.000171419 0.000082657 2 1 0.000078817 -0.000064385 -0.000247897 3 1 0.000036494 0.000039501 0.000079550 4 6 0.000716023 -0.000290039 -0.000344251 5 1 -0.000004797 0.000095862 -0.000002815 6 1 -0.000142269 -0.000206592 0.000094282 7 6 -0.000688252 0.000437540 0.000432880 8 1 0.000171007 0.000066322 -0.000429206 9 6 0.000865810 0.000320746 -0.000003016 10 1 -0.000217607 -0.000265345 0.000316381 11 6 -0.000599834 0.000156469 0.000171068 12 1 0.000322286 -0.000002523 -0.000081767 13 1 0.000321834 -0.000110715 -0.000137962 14 6 0.000638287 0.000007737 -0.000077982 15 1 -0.000360478 -0.000054324 0.000044401 16 1 -0.000313241 0.000041166 0.000103676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865810 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=-1.07286747D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002885 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014747 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 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R8 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R9 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R10 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R11 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R12 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R13 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 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 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A8 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 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 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A12 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A13 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A14 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A17 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A18 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A19 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A20 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A21 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D2 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D5 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D6 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D7 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D8 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D9 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D10 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D11 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D12 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D13 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D14 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20689 D15 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D16 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D17 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D18 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D19 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D20 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D21 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 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 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.055239 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846597 1.651972 1.227266 2 1 0 0.176998 1.323926 1.376030 3 1 0 -0.851494 2.736470 1.210774 4 6 0 -1.696163 1.165543 2.436256 5 1 0 -1.325784 1.641875 3.337565 6 1 0 -2.721130 1.487733 2.284172 7 6 0 -1.648644 -0.333953 2.606617 8 1 0 -2.145295 -0.912229 1.847887 9 6 0 -1.367742 1.128798 -0.089725 10 1 0 -1.253821 0.072585 -0.257569 11 6 0 -1.039289 -0.950622 3.597167 12 1 0 -1.018835 -2.021324 3.671081 13 1 0 -0.534734 -0.409824 4.376931 14 6 0 -1.947304 1.872700 -1.008148 15 1 0 -2.077195 2.931944 -0.880865 16 1 0 -2.316229 1.455223 -1.925694 --------------------------------------------------------------------- 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 2.164044 2.491398 2.438509 1.084634 0.000000 6 H 2.158217 3.041496 2.491398 1.085123 1.755103 7 C 2.547506 2.756062 3.465735 1.509890 2.131295 8 H 2.940564 3.258233 3.923371 2.205682 3.068254 9 C 1.509890 2.138395 2.131295 2.547506 3.465735 10 H 2.205682 2.506341 3.068254 2.940564 3.923371 11 C 3.525203 3.403876 4.395996 2.501470 2.621166 12 H 4.415315 4.229417 5.358891 3.484205 3.691135 13 H 3.777386 3.538058 4.474824 2.756250 2.432181 14 C 2.501470 3.240080 2.621166 3.525203 4.395996 15 H 2.756250 3.572210 2.432181 3.777386 4.474824 16 H 3.484205 4.139421 3.691135 4.415315 5.358891 6 7 8 9 10 6 H 0.000000 7 C 2.138395 0.000000 8 H 2.506341 1.075516 0.000000 9 C 2.756062 3.080390 2.919712 0.000000 10 H 3.258233 2.919712 2.489484 1.075516 0.000000 11 C 3.240080 1.316352 2.069952 4.245590 3.993991 12 H 4.139421 2.092120 2.413097 4.918197 4.458022 13 H 3.572210 2.092979 3.040128 4.797110 4.714699 14 C 3.403876 4.245590 3.993991 1.316352 2.069952 15 H 3.538058 4.797110 4.714699 2.092979 3.040128 16 H 4.229417 4.918197 4.458022 2.092120 2.413097 11 12 13 14 15 11 C 0.000000 12 H 1.073445 0.000000 13 H 1.074742 1.824695 0.000000 14 C 5.477642 6.157975 6.017004 0.000000 15 H 6.017004 6.809934 6.418022 1.074742 0.000000 16 H 6.157975 6.715169 6.809934 1.073445 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 -1.165227 1.662477 -0.358926 6 1 0 -0.206741 0.743527 -1.506630 7 6 0 -1.511839 -0.439448 -0.294183 8 1 0 -1.108018 -1.398167 -0.567167 9 6 0 1.511839 -0.439447 0.294183 10 1 0 1.108018 -1.398167 0.567167 11 6 0 -2.731920 -0.364818 0.194299 12 1 0 -3.340983 -1.237719 0.333478 13 1 0 -3.173546 0.573697 0.475771 14 6 0 2.731920 -0.364818 -0.194300 15 1 0 3.173546 0.573697 -0.475771 16 1 0 3.340983 -1.237719 -0.333478 --------------------------------------------------------------------- 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 216.4291516891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691524676 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 -0.000182112 -0.000081681 0.000077114 2 1 0.000083483 -0.000044079 -0.000020387 3 1 0.000107262 -0.000019127 0.000118879 4 6 0.000154680 -0.000035467 -0.000143523 5 1 -0.000082290 0.000125770 -0.000058425 6 1 -0.000095764 -0.000008366 -0.000009344 7 6 0.000224531 0.000111686 -0.000033522 8 1 -0.000233006 -0.000000609 0.000027083 9 6 -0.000175099 0.000099415 0.000153194 10 1 0.000219458 -0.000057255 -0.000059886 11 6 0.000252120 -0.000108487 -0.000111602 12 1 -0.000074721 0.000012669 0.000071328 13 1 -0.000096799 -0.000016007 0.000094653 14 6 -0.000290478 -0.000055322 0.000018740 15 1 0.000101899 0.000037783 -0.000082309 16 1 0.000086837 0.000039078 -0.000041992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290478 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=-1.58662775D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82460 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535259 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 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R8 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R9 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R10 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R11 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R12 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R13 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 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 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A8 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 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 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A12 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A13 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A14 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A17 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A18 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A19 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A20 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A21 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D2 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D5 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D6 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D7 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D8 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D9 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D10 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D11 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D12 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D13 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D14 -1.20689 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D15 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D16 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D17 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D18 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D19 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D20 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D21 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 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 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.060633 0.001800 NO RMS Displacement 0.015387 0.001200 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 -0.842144 1.652070 1.230440 2 1 0 0.179856 1.321815 1.385589 3 1 0 -0.844368 2.736550 1.213030 4 6 0 -1.699615 1.169717 2.435504 5 1 0 -1.331880 1.646194 3.337803 6 1 0 -2.722634 1.495624 2.277889 7 6 0 -1.659151 -0.329663 2.606942 8 1 0 -2.175130 -0.904637 1.858485 9 6 0 -1.356550 1.127434 -0.088391 10 1 0 -1.221736 0.074604 -0.262718 11 6 0 -1.036851 -0.950052 3.587226 12 1 0 -1.023905 -2.020765 3.662541 13 1 0 -0.516454 -0.412406 4.358750 14 6 0 -1.951272 1.865598 -1.001909 15 1 0 -2.098405 2.922016 -0.869776 16 1 0 -2.313020 1.446716 -1.921660 --------------------------------------------------------------------- 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 2.163528 2.490322 2.437458 1.084621 0.000000 6 H 2.158209 3.041522 2.490322 1.085184 1.755074 7 C 2.547455 2.756996 3.465332 1.509692 2.131966 8 H 2.950940 3.275161 3.930112 2.204997 3.066952 9 C 1.509692 2.137977 2.131966 2.547455 3.465332 10 H 2.204997 2.497381 3.066952 2.950940 3.930112 11 C 3.516161 3.389536 4.389178 2.501828 2.624833 12 H 4.408840 4.219762 5.353913 3.484448 3.694170 13 H 3.762241 3.511702 4.463071 2.757147 2.438255 14 C 2.501828 3.246160 2.624833 3.516161 4.389178 15 H 2.757147 3.582986 2.438255 3.762241 4.463071 16 H 3.484448 4.143420 3.694170 4.408840 5.353913 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.497381 1.075647 0.000000 9 C 2.756996 3.078883 2.930821 0.000000 10 H 3.275161 2.930821 2.523366 1.075647 0.000000 11 C 3.246160 1.316471 2.070335 4.234184 3.988254 12 H 4.143420 2.092284 2.413645 4.908289 4.453916 13 H 3.582986 2.093188 3.040530 4.780578 4.700273 14 C 3.389536 4.234184 3.988254 1.316471 2.070335 15 H 3.511702 4.780578 4.700273 2.093188 3.040530 16 H 4.219762 4.908289 4.453916 2.092284 2.413645 11 12 13 14 15 11 C 0.000000 12 H 1.073437 0.000000 13 H 1.074768 1.824564 0.000000 14 C 5.461155 6.141736 5.998722 0.000000 15 H 5.998722 6.791725 6.399876 1.074768 0.000000 16 H 6.141736 6.698399 6.791725 1.073437 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 -1.162745 1.664973 -0.365137 6 1 0 -0.197616 0.746833 -1.507867 7 6 0 -1.509003 -0.437816 -0.304615 8 1 0 -1.110505 -1.392615 -0.598851 9 6 0 1.509003 -0.437816 0.304615 10 1 0 1.110505 -1.392615 0.598851 11 6 0 -2.723304 -0.368734 0.199167 12 1 0 -3.332810 -1.242466 0.330932 13 1 0 -3.160932 0.566274 0.498111 14 6 0 2.723304 -0.368734 -0.199167 15 1 0 3.160932 0.566274 -0.498110 16 1 0 3.332810 -1.242466 -0.330932 --------------------------------------------------------------------- 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 216.5022281034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691528812 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 -0.000102791 0.000031897 0.000170993 2 1 -0.000002907 0.000012038 -0.000011903 3 1 0.000041265 0.000004275 0.000034601 4 6 0.000138442 0.000120352 -0.000084685 5 1 -0.000029847 0.000044486 -0.000006958 6 1 0.000004475 -0.000005340 0.000015701 7 6 0.000004618 -0.000126830 0.000039605 8 1 0.000041279 -0.000012608 -0.000071502 9 6 -0.000039769 -0.000023289 -0.000124707 10 1 -0.000056074 -0.000050575 0.000035685 11 6 -0.000042523 0.000020656 -0.000045809 12 1 -0.000008619 0.000004936 -0.000002796 13 1 0.000014035 0.000011908 0.000004570 14 6 0.000037327 -0.000042847 0.000033229 15 1 -0.000007983 0.000013938 0.000010083 16 1 0.000009073 -0.000002999 0.000003894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170993 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=-4.49506715D-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 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R8 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R9 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R10 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R11 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R12 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R13 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 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 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A8 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 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 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A12 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A13 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A14 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A17 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A18 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A19 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A20 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A21 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D2 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D5 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D6 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D7 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D8 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D9 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D10 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D11 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D12 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D13 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D14 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D15 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D16 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D17 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D18 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D19 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D20 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D21 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 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 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.029791 0.001800 NO RMS Displacement 0.007707 0.001200 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 -0.844086 1.651142 1.228904 2 1 0 0.178095 1.319798 1.380663 3 1 0 -0.845069 2.735643 1.213072 4 6 0 -1.698440 1.167370 2.435183 5 1 0 -1.331535 1.645579 3.336899 6 1 0 -2.722650 1.490052 2.278514 7 6 0 -1.653493 -0.331993 2.607164 8 1 0 -2.160555 -0.909145 1.854250 9 6 0 -1.362507 1.128487 -0.089337 10 1 0 -1.237501 0.074032 -0.261363 11 6 0 -1.036885 -0.949898 3.592521 12 1 0 -1.020586 -2.020543 3.668062 13 1 0 -0.524957 -0.410196 4.368278 14 6 0 -1.950167 1.870019 -1.004611 15 1 0 -2.087989 2.927973 -0.874674 16 1 0 -2.314934 1.452494 -1.923780 --------------------------------------------------------------------- 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 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.132361 8 H 2.946051 3.265235 3.927607 2.205209 3.067921 9 C 1.509864 2.137980 2.132361 2.547070 3.465175 10 H 2.205209 2.500420 3.067921 2.946051 3.927607 11 C 3.519839 3.394114 4.391103 2.501981 2.624627 12 H 4.411567 4.222193 5.355287 3.484576 3.694160 13 H 3.769168 3.523209 4.467002 2.757287 2.437319 14 C 2.501981 3.243729 2.624627 3.519839 4.391103 15 H 2.757287 3.578814 2.437319 3.769168 4.467002 16 H 3.484576 4.141515 3.694160 4.411567 5.355287 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.500420 1.075684 0.000000 9 C 2.754530 3.080389 2.926834 0.000000 10 H 3.265235 2.926834 2.508881 1.075684 0.000000 11 C 3.243729 1.316412 2.070237 4.240495 3.992631 12 H 4.141515 2.092194 2.413431 4.914402 4.458103 13 H 3.578814 2.093139 3.040471 4.789506 4.709116 14 C 3.394114 4.240495 3.992631 1.316412 2.070237 15 H 3.523209 4.789506 4.709116 2.093139 3.040471 16 H 4.222193 4.914402 4.458103 2.092194 2.413431 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074777 1.824601 0.000000 14 C 5.469885 6.150973 6.008206 0.000000 15 H 6.008206 6.801736 6.408977 1.074777 0.000000 16 H 6.150973 6.708652 6.801736 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 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 -0.603104 1.058370 -1.664078 6 1 0 -1.515602 -0.123742 -0.742379 7 6 0 -0.612935 1.412979 0.438568 8 1 0 -0.805868 0.961352 1.395598 9 6 0 0.612935 -1.412979 0.438568 10 1 0 0.805868 -0.961352 1.395598 11 6 0 -0.385724 2.707606 0.366054 12 1 0 -0.383374 3.332346 1.238950 13 1 0 -0.196002 3.198489 -0.571062 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 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 216.4644067152 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=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 = 0.5712D-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 0.000018974 -0.000041731 0.000029422 2 1 0.000017254 0.000006821 -0.000004811 3 1 -0.000007313 -0.000002990 -0.000012267 4 6 -0.000025987 0.000011782 -0.000046400 5 1 0.000003346 -0.000013951 0.000002663 6 1 -0.000014486 0.000005000 0.000011512 7 6 0.000050127 -0.000002205 -0.000013017 8 1 -0.000014839 0.000015133 0.000002937 9 6 -0.000049394 0.000005334 0.000014789 10 1 0.000019373 0.000004231 0.000008040 11 6 -0.000028071 0.000003012 0.000025917 12 1 0.000004993 -0.000000601 -0.000001947 13 1 0.000011664 -0.000001600 -0.000005421 14 6 0.000031859 0.000013164 -0.000016746 15 1 -0.000012325 -0.000001222 0.000003821 16 1 -0.000005176 -0.000000177 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050127 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=-1.86426985D-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 1.67D-07 for atom 15. 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 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R8 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R9 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R10 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R11 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 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 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A8 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 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 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A12 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A13 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A14 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A17 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A18 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A19 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A20 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A21 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D2 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D5 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D6 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D7 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D8 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D9 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D10 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D11 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D12 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D13 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D14 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D15 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D16 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D17 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D18 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D19 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D20 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D21 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 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 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921086D-08 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(1,9) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2989 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.8658 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7737 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4551 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.3874 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7737 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.2989 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3874 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9502 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.4551 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.8658 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.0435 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.4248 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.5293 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.0435 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.4248 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5293 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8674 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8481 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2841 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4349 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.8803 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -53.5975 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.4838 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -174.9616 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -174.9616 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.8803 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 63.6743 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 50.6654 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -129.8974 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 169.0355 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -11.5273 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -69.9908 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 109.4464 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -69.9908 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 109.4464 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 169.0355 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -11.5273 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 50.6654 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -129.8974 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) -179.2055 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) 1.036 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 0.2134 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.5451 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844086 1.651142 1.228904 2 1 0 0.178095 1.319798 1.380663 3 1 0 -0.845069 2.735643 1.213072 4 6 0 -1.698440 1.167370 2.435183 5 1 0 -1.331535 1.645579 3.336899 6 1 0 -2.722650 1.490052 2.278514 7 6 0 -1.653493 -0.331993 2.607164 8 1 0 -2.160555 -0.909145 1.854250 9 6 0 -1.362507 1.128487 -0.089337 10 1 0 -1.237501 0.074032 -0.261363 11 6 0 -1.036885 -0.949898 3.592521 12 1 0 -1.020586 -2.020543 3.668062 13 1 0 -0.524957 -0.410196 4.368278 14 6 0 -1.950167 1.870019 -1.004611 15 1 0 -2.087989 2.927973 -0.874674 16 1 0 -2.314934 1.452494 -1.923780 --------------------------------------------------------------------- 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 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 2.547070 2.754530 3.465175 1.509864 2.132361 8 H 2.946051 3.265235 3.927607 2.205209 3.067921 9 C 1.509864 2.137980 2.132361 2.547070 3.465175 10 H 2.205209 2.500420 3.067921 2.946051 3.927607 11 C 3.519839 3.394114 4.391103 2.501981 2.624627 12 H 4.411567 4.222193 5.355287 3.484576 3.694160 13 H 3.769168 3.523209 4.467002 2.757287 2.437319 14 C 2.501981 3.243729 2.624627 3.519839 4.391103 15 H 2.757287 3.578814 2.437319 3.769168 4.467002 16 H 3.484576 4.141515 3.694160 4.411567 5.355287 6 7 8 9 10 6 H 0.000000 7 C 2.137980 0.000000 8 H 2.500420 1.075684 0.000000 9 C 2.754530 3.080389 2.926834 0.000000 10 H 3.265235 2.926834 2.508881 1.075684 0.000000 11 C 3.243729 1.316412 2.070237 4.240495 3.992631 12 H 4.141515 2.092194 2.413431 4.914402 4.458103 13 H 3.578814 2.093139 3.040471 4.789506 4.709116 14 C 3.394114 4.240495 3.992631 1.316412 2.070237 15 H 3.523209 4.789506 4.709116 2.093139 3.040471 16 H 4.222193 4.914402 4.458103 2.092194 2.413431 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074777 1.824601 0.000000 14 C 5.469885 6.150973 6.008206 0.000000 15 H 6.008206 6.801736 6.408977 1.074777 0.000000 16 H 6.150973 6.708652 6.801736 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612935 -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 -0.603104 1.058370 -1.664078 6 1 0 -1.515602 -0.123742 -0.742379 7 6 0 -0.612935 1.412979 0.438568 8 1 0 -0.805868 0.961352 1.395598 9 6 0 0.612935 -1.412979 0.438568 10 1 0 0.805868 -0.961352 1.395598 11 6 0 -0.385724 2.707606 0.366054 12 1 0 -0.383374 3.332346 1.238950 13 1 0 -0.196002 3.198489 -0.571062 14 6 0 0.385724 -2.707606 0.366054 15 1 0 0.196002 -3.198489 -0.571062 16 1 0 0.383374 -3.332346 1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403579 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452898 0.382209 0.391622 0.249710 -0.039380 -0.048045 2 H 0.382209 0.503058 -0.022052 -0.048045 -0.000589 0.003404 3 H 0.391622 -0.022052 0.496368 -0.039380 -0.002240 -0.000589 4 C 0.249710 -0.048045 -0.039380 5.452898 0.391622 0.382209 5 H -0.039380 -0.000589 -0.002240 0.391622 0.496368 -0.022052 6 H -0.048045 0.003404 -0.000589 0.382209 -0.022052 0.503058 7 C -0.089710 -0.000136 0.003775 0.269589 -0.050720 -0.046037 8 H -0.000602 0.000242 -0.000032 -0.038307 0.002158 -0.000701 9 C 0.269589 -0.046037 -0.050720 -0.089710 0.003775 -0.000136 10 H -0.038307 -0.000701 0.002158 -0.000602 -0.000032 0.000242 11 C 0.000612 0.001360 -0.000035 -0.081029 0.001131 0.001476 12 H -0.000067 -0.000012 0.000001 0.002588 0.000060 -0.000060 13 H 0.000052 0.000085 -0.000002 -0.001877 0.002309 0.000056 14 C -0.081029 0.001476 0.001131 0.000612 -0.000035 0.001360 15 H -0.001877 0.000056 0.002309 0.000052 -0.000002 0.000085 16 H 0.002588 -0.000060 0.000060 -0.000067 0.000001 -0.000012 7 8 9 10 11 12 1 C -0.089710 -0.000602 0.269589 -0.038307 0.000612 -0.000067 2 H -0.000136 0.000242 -0.046037 -0.000701 0.001360 -0.000012 3 H 0.003775 -0.000032 -0.050720 0.002158 -0.000035 0.000001 4 C 0.269589 -0.038307 -0.089710 -0.000602 -0.081029 0.002588 5 H -0.050720 0.002158 0.003775 -0.000032 0.001131 0.000060 6 H -0.046037 -0.000701 -0.000136 0.000242 0.001476 -0.000060 7 C 5.292892 0.398319 0.000248 0.001725 0.541304 -0.051311 8 H 0.398319 0.454064 0.001725 0.000279 -0.041790 -0.001997 9 C 0.000248 0.001725 5.292892 0.398319 0.000114 0.000002 10 H 0.001725 0.000279 0.398319 0.454064 0.000110 -0.000002 11 C 0.541304 -0.041790 0.000114 0.000110 5.196566 0.396487 12 H -0.051311 -0.001997 0.000002 -0.000002 0.396487 0.466163 13 H -0.054866 0.002280 0.000000 0.000000 0.399740 -0.021691 14 C 0.000114 0.000110 0.541304 -0.041790 0.000000 0.000000 15 H 0.000000 0.000000 -0.054866 0.002280 0.000000 0.000000 16 H 0.000002 -0.000002 -0.051311 -0.001997 0.000000 0.000000 13 14 15 16 1 C 0.000052 -0.081029 -0.001877 0.002588 2 H 0.000085 0.001476 0.000056 -0.000060 3 H -0.000002 0.001131 0.002309 0.000060 4 C -0.001877 0.000612 0.000052 -0.000067 5 H 0.002309 -0.000035 -0.000002 0.000001 6 H 0.000056 0.001360 0.000085 -0.000012 7 C -0.054866 0.000114 0.000000 0.000002 8 H 0.002280 0.000110 0.000000 -0.000002 9 C 0.000000 0.541304 -0.054866 -0.051311 10 H 0.000000 -0.041790 0.002280 -0.001997 11 C 0.399740 0.000000 0.000000 0.000000 12 H -0.021691 0.000000 0.000000 0.000000 13 H 0.469885 0.000000 0.000000 0.000000 14 C 0.000000 5.196566 0.399740 0.396487 15 H 0.000000 0.399740 0.469885 -0.021691 16 H 0.000000 0.396487 -0.021691 0.466163 Mulliken atomic charges: 1 1 C -0.450262 2 H 0.225743 3 H 0.217626 4 C -0.450262 5 H 0.217626 6 H 0.225743 7 C -0.215188 8 H 0.224255 9 C -0.215188 10 H 0.224255 11 C -0.416044 12 H 0.209840 13 H 0.204029 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C -0.006892 7 C 0.009067 9 C 0.009067 11 C -0.002175 14 C -0.002175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3093 YY= -38.0562 ZZ= -36.5637 XY= 1.4235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3329 YY= 0.9202 ZZ= 2.4127 XY= 1.4235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9077 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0954 XYZ= -1.0433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5000 YYYY= -798.1497 ZZZZ= -147.2624 XXXY= 97.9755 XXXZ= 0.0000 YYYX= 93.9830 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0534 XXZZ= -48.6103 YYZZ= -150.4794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.3214 N-N= 2.164644067152D+02 E-N=-9.711157289005D+02 KE= 2.312814770551D+02 Symmetry A KE= 1.167039137031D+02 Symmetry B KE= 1.145775633520D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|KM1710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.8440861577,1.65 11422589,1.2289037308|H,0.1780954345,1.3197982972,1.3806634171|H,-0.84 5068965,2.7356434565,1.2130718515|C,-1.6984401616,1.1673701067,2.43518 34649|H,-1.3315347101,1.6455794756,3.3368988586|H,-2.7226499731,1.4900 523477,2.2785135439|C,-1.6534932335,-0.3319931687,2.6071642151|H,-2.16 05548166,-0.9091449831,1.8542501454|C,-1.3625068141,1.1284869187,-0.08 93372391|H,-1.2375005903,0.0740317348,-0.2613633168|C,-1.0368845518,-0 .9498979715,3.5925212611|H,-1.0205861122,-2.0205433512,3.6680618116|H, -0.5249572897,-0.4101964156,4.3682777019|C,-1.9501669894,1.8700193176, -1.0046111541|H,-2.0879889078,2.9279733944,-0.8746741051|H,-2.31493401 35,1.4524935008,-1.9237796661||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6915303|RMSD=5.712e-009|RMSF=1.866e-005|Dipole=0.010058,0.0429539, 0.0243501|Quadrupole=-1.4254071,1.5048151,-0.079408,-0.2914499,1.84384 21,0.630144|PG=C02 [X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:26:49 2012.