Entering Link 1 = C:\G09W\l1.exe PID= 3680. 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=500MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\gauche\reac t_gauche_ahl10_OPT.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.73476 -2.19437 1.84498 C 3.07694 -1.88023 2.53161 C 2.99553 -0.50051 3.21083 C 3.72565 -0.24939 4.32458 C 0.71575 -1.43417 -0.31809 C 1.43572 -1.11749 0.78551 H 1.79133 -3.15301 1.37306 H 3.28472 -2.62845 3.26774 H 2.36249 0.25986 2.80339 H 3.66909 0.70925 4.7965 H 0.50798 -0.68594 -1.05422 H 1.79639 -0.11922 0.92072 H 3.85829 -1.87237 1.80063 H 0.95341 -2.20223 2.57597 H 0.35508 -2.43243 -0.45331 H 4.35869 -1.00976 4.73201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,16) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -30.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 30.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -150.0 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -90.0 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 90.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -30.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 30.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -150.0 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -90.0 estimate D2E/DX2 ! ! D21 D(13,2,3,9) 90.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,16) 180.0 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -180.0 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 180.0 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 1.734760 -2.194374 1.844983 2 6 0 3.076943 -1.880228 2.531610 3 6 0 2.995529 -0.500506 3.210830 4 6 0 3.725651 -0.249392 4.324576 5 6 0 0.715751 -1.434170 -0.318091 6 6 0 1.435718 -1.117488 0.785507 7 1 0 1.791326 -3.153012 1.373057 8 1 0 3.284718 -2.628455 3.267739 9 1 0 2.362494 0.259864 2.803395 10 1 0 3.669085 0.709246 4.796500 11 1 0 0.507976 -0.685943 -1.054220 12 1 0 1.796394 -0.119225 0.920724 13 1 0 3.858289 -1.872369 1.800627 14 1 0 0.953413 -2.202233 2.575965 15 1 0 0.355076 -2.432433 -0.453308 16 1 0 4.358685 -1.009763 4.732011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.727598 2.509019 1.355200 0.000000 5 C 2.509019 3.727598 4.303765 5.658405 0.000000 6 C 1.540000 2.514809 2.948875 4.303765 1.355200 7 H 1.070000 2.148263 3.444314 4.569911 2.640315 8 H 2.148263 1.070000 2.148263 2.640315 4.569911 9 H 2.708485 2.272510 1.070000 2.105120 3.914739 10 H 4.569911 3.490808 2.105120 1.070000 6.282950 11 H 3.490808 4.569911 4.940947 6.282950 1.070000 12 H 2.272510 2.708485 2.613022 3.914739 2.105120 13 H 2.148263 1.070000 2.148263 3.003658 3.815302 14 H 1.070000 2.148263 2.732978 3.815302 3.003658 15 H 2.691159 4.077159 4.912254 6.241363 1.070000 16 H 4.077159 2.691159 2.105120 1.070000 6.241363 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 3.444314 2.468846 0.000000 9 H 2.613022 3.744306 3.067328 0.000000 10 H 4.940947 5.492084 3.691219 2.425200 0.000000 11 H 2.105120 3.691218 5.492083 4.383490 6.794858 12 H 1.070000 3.067328 3.744306 2.002156 4.383489 13 H 2.732978 2.468846 1.747303 2.790944 3.959266 14 H 2.148263 1.747303 2.468846 2.845902 4.558768 15 H 2.105120 2.432624 4.739981 4.678066 6.957966 16 H 4.912254 4.739981 2.432624 3.052261 1.853294 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 4.558768 2.845902 0.000000 14 H 3.959267 2.790944 3.024610 0.000000 15 H 1.853294 3.052261 4.203142 3.096368 0.000000 16 H 6.957966 4.678066 3.096368 4.203142 6.703761 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 6 0 0.680316 0.808373 0.360652 3 6 0 1.473886 -0.449031 -0.040322 4 6 0 2.828403 -0.415471 -0.067256 5 6 0 -2.828403 -0.415471 0.067256 6 6 0 -1.473886 -0.449031 0.040322 7 1 0 -1.231693 1.682025 -0.082053 8 1 0 1.231693 1.682025 0.082053 9 1 0 0.955802 -1.349181 -0.297656 10 1 0 3.379779 -1.289123 -0.345853 11 1 0 -3.379779 -1.289122 0.345855 12 1 0 -0.955802 -1.349181 0.297655 13 1 0 0.522938 0.808373 1.419015 14 1 0 -0.522938 0.808373 -1.419015 15 1 0 -3.346487 0.484679 -0.190077 16 1 0 3.346487 0.484679 0.190077 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514171 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 215.1012859431 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) = -231.677645831 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 0.246963 -0.089054 0.002651 -0.082277 0.271423 2 C 0.246963 5.447862 0.271423 -0.082277 0.002651 -0.089054 3 C -0.089054 0.271423 5.310822 0.541371 0.000171 -0.005609 4 C 0.002651 -0.082277 0.541371 5.206050 -0.000001 0.000171 5 C -0.082277 0.002651 0.000171 -0.000001 5.206050 0.541371 6 C 0.271423 -0.089054 -0.005609 0.000171 0.541371 5.310822 7 H 0.394714 -0.039094 0.003850 -0.000049 -0.000418 -0.045519 8 H -0.039094 0.394714 -0.045519 -0.000418 -0.000049 0.003850 9 H -0.003955 -0.031168 0.397435 -0.038142 0.000108 0.000052 10 H -0.000076 0.002596 -0.051928 0.394706 0.000000 0.000002 11 H 0.002596 -0.000076 0.000002 0.000000 0.394706 -0.051928 12 H -0.031168 -0.003955 0.000052 0.000108 -0.038142 0.397435 13 H -0.046047 0.382174 -0.047962 -0.001212 0.000196 -0.000425 14 H 0.382174 -0.046047 -0.000425 0.000196 -0.001212 -0.047962 15 H -0.001381 0.000017 -0.000003 0.000000 0.400285 -0.054292 16 H 0.000017 -0.001381 -0.054292 0.400285 0.000000 -0.000003 7 8 9 10 11 12 1 C 0.394714 -0.039094 -0.003955 -0.000076 0.002596 -0.031168 2 C -0.039094 0.394714 -0.031168 0.002596 -0.000076 -0.003955 3 C 0.003850 -0.045519 0.397435 -0.051928 0.000002 0.000052 4 C -0.000049 -0.000418 -0.038142 0.394706 0.000000 0.000108 5 C -0.000418 -0.000049 0.000108 0.000000 0.394706 -0.038142 6 C -0.045519 0.003850 0.000052 0.000002 -0.051928 0.397435 7 H 0.480653 -0.001680 0.000028 0.000000 0.000067 0.001492 8 H -0.001680 0.480653 0.001492 0.000067 0.000000 0.000028 9 H 0.000028 0.001492 0.441025 -0.001078 -0.000003 0.002286 10 H 0.000000 0.000067 -0.001078 0.464413 0.000000 -0.000003 11 H 0.000067 0.000000 -0.000003 0.000000 0.464413 -0.001078 12 H 0.001492 0.000028 0.002286 -0.000003 -0.001078 0.441025 13 H -0.001184 -0.021360 0.001158 -0.000061 -0.000003 0.000596 14 H -0.021360 -0.001184 0.000596 -0.000003 -0.000061 0.001158 15 H 0.001521 0.000000 0.000000 0.000000 -0.018839 0.001924 16 H 0.000000 0.001521 0.001924 -0.018839 0.000000 0.000000 13 14 15 16 1 C -0.046047 0.382174 -0.001381 0.000017 2 C 0.382174 -0.046047 0.000017 -0.001381 3 C -0.047962 -0.000425 -0.000003 -0.054292 4 C -0.001212 0.000196 0.000000 0.400285 5 C 0.000196 -0.001212 0.400285 0.000000 6 C -0.000425 -0.047962 -0.054292 -0.000003 7 H -0.001184 -0.021360 0.001521 0.000000 8 H -0.021360 -0.001184 0.000000 0.001521 9 H 0.001158 0.000596 0.000000 0.001924 10 H -0.000061 -0.000003 0.000000 -0.018839 11 H -0.000003 -0.000061 -0.018839 0.000000 12 H 0.000596 0.001158 0.001924 0.000000 13 H 0.494434 0.003395 0.000008 0.000271 14 H 0.003395 0.494434 0.000271 0.000008 15 H 0.000008 0.000271 0.462818 0.000000 16 H 0.000271 0.000008 0.000000 0.462818 Mulliken atomic charges: 1 1 C -0.455347 2 C -0.455347 3 C -0.230333 4 C -0.423438 5 C -0.423438 6 C -0.230333 7 H 0.226979 8 H 0.226979 9 H 0.228242 10 H 0.210204 11 H 0.210204 12 H 0.228242 13 H 0.236024 14 H 0.236024 15 H 0.207670 16 H 0.207670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 2 C 0.007656 3 C -0.002091 4 C -0.005565 5 C -0.005565 6 C -0.002091 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= 2.151012859431D+02 E-N=-9.682573671072D+02 KE= 2.311354237248D+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 0.012454387 0.024591636 -0.010903860 2 6 -0.019651720 0.021881486 0.003710344 3 6 0.039912535 -0.010625310 0.046456086 4 6 -0.032492634 -0.002795365 -0.043706419 5 6 0.029832040 0.019975737 0.041047000 6 6 -0.032819651 -0.035173797 -0.039366864 7 1 -0.003104366 -0.008310740 -0.004537848 8 1 0.005211052 -0.005292194 0.006643433 9 1 -0.000030977 -0.000611785 -0.000294586 10 1 0.003555730 0.000396690 0.004487872 11 1 -0.003304981 -0.002016334 -0.004237113 12 1 0.000196939 -0.000459634 0.000460411 13 1 0.007697733 -0.001166396 -0.007697056 14 1 -0.007352768 -0.001061062 0.008041853 15 1 -0.002436267 -0.000751285 -0.004674119 16 1 0.002332950 0.001418351 0.004570867 ------------------------------------------------------------------- Cartesian Forces: Max 0.046456086 RMS 0.018254653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989247 RMS 0.009867330 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546400D-02 EMin= 2.36824128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251298 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R2 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R3 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R4 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R5 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R6 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R7 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R8 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R9 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R10 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R11 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R12 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R13 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 A1 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A2 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A3 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A4 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A5 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A6 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A7 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A8 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A9 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A10 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A11 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A12 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A13 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A14 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A17 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A18 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A19 2.09440 0.00388 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 0.01310 0.00000 0.05434 0.05434 2.14873 A23 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A24 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 D1 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D2 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D5 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D6 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D7 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D8 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D9 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D10 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D11 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D12 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D13 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D14 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D15 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D16 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D17 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D18 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D19 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D20 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D21 1.57080 0.00289 0.00000 0.02422 0.02478 1.59558 D22 3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D23 0.00000 -0.00021 0.00000 -0.00314 -0.00314 -0.00314 D24 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D25 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D26 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D27 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D28 0.00000 -0.00021 0.00000 -0.00314 -0.00314 -0.00314 D29 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.389145 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 1.714631 -2.087630 1.811209 2 6 0 3.063054 -1.767324 2.531385 3 6 0 3.079684 -0.469090 3.338278 4 6 0 3.792134 -0.312316 4.431904 5 6 0 0.675820 -1.542693 -0.398880 6 6 0 1.351961 -1.151471 0.658455 7 1 0 1.775175 -3.078754 1.380177 8 1 0 3.278507 -2.558321 3.238270 9 1 0 2.476870 0.346262 2.997926 10 1 0 3.781994 0.613217 4.974467 11 1 0 0.436760 -0.859133 -1.190514 12 1 0 1.670617 -0.132006 0.714797 13 1 0 3.852895 -1.754013 1.788159 14 1 0 0.923007 -2.089429 2.552653 15 1 0 0.346515 -2.558905 -0.498186 16 1 0 4.402182 -1.108875 4.811807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561889 0.000000 3 C 2.610552 1.528648 0.000000 4 C 3.786265 2.502115 1.314602 0.000000 5 C 2.502115 3.786265 4.571383 5.878921 0.000000 6 C 1.528648 2.610552 3.260694 4.571383 1.314602 7 H 1.082488 2.168816 3.513723 4.586321 2.594824 8 H 2.168816 1.082488 2.101051 2.594824 4.586321 9 H 2.813030 2.242436 1.069591 2.054248 4.283717 10 H 4.644865 3.486044 2.083685 1.072888 6.570322 11 H 3.486044 4.644865 5.258055 6.570322 1.072888 12 H 2.242436 2.813030 2.996957 4.283717 2.054248 13 H 2.164256 1.084624 2.156792 3.011905 3.862849 14 H 1.084624 2.164256 2.809619 3.862849 3.011905 15 H 2.725279 4.145418 5.153251 6.420688 1.072842 16 H 4.145417 2.725279 2.080772 1.072842 6.420688 6 7 8 9 10 6 C 0.000000 7 H 2.101051 0.000000 8 H 3.513723 2.446092 0.000000 9 H 2.996957 3.852302 3.022745 0.000000 10 H 5.258055 5.529638 3.650552 2.383553 0.000000 11 H 2.083685 3.650552 5.529638 4.812282 7.166966 12 H 1.069591 3.022745 3.852302 2.468089 4.812282 13 H 2.809619 2.497661 1.754894 2.787138 3.970059 14 H 2.156792 1.754894 2.497661 2.923243 4.619879 15 H 2.080772 2.416518 4.749493 5.020081 7.198250 16 H 5.153251 4.749492 2.416518 3.019009 1.837577 11 12 13 14 15 11 H 0.000000 12 H 2.383553 0.000000 13 H 4.619879 2.923243 0.000000 14 H 3.970059 2.787138 3.046506 0.000000 15 H 1.837577 3.019009 4.262620 3.140122 0.000000 16 H 7.198250 5.020081 3.140122 4.262619 6.837182 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 6 0 0.694523 0.701025 0.357088 3 6 0 1.629971 -0.442640 -0.035000 4 6 0 2.938800 -0.322639 -0.062333 5 6 0 -2.938800 -0.322639 0.062333 6 6 0 -1.629971 -0.442640 0.035000 7 1 0 -1.218758 1.613196 -0.102327 8 1 0 1.218758 1.613196 0.102327 9 1 0 1.195561 -1.381783 -0.305779 10 1 0 3.567180 -1.146246 -0.341434 11 1 0 -3.567180 -1.146246 0.341434 12 1 0 -1.195561 -1.381783 0.305779 13 1 0 0.527961 0.695132 1.428830 14 1 0 -0.527961 0.695133 -1.428830 15 1 0 -3.413154 0.605220 -0.192729 16 1 0 3.413154 0.605221 0.192729 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528776 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 213.0302403798 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) = -231.685714801 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 0.003196723 0.006328716 -0.001042291 2 6 -0.004968640 0.005112673 -0.000728714 3 6 -0.002469700 -0.006238895 -0.004874596 4 6 -0.001360661 0.000047320 -0.000635819 5 6 0.001255287 0.000632993 0.000530524 6 6 0.003977630 -0.003498026 0.006381781 7 1 0.000500475 -0.003590172 0.004858171 8 1 0.000805845 -0.004844763 -0.003552532 9 1 -0.002746319 0.002354287 -0.004755490 10 1 0.001830531 -0.000751766 0.001323573 11 1 -0.001463986 -0.001615029 -0.000957218 12 1 0.001707202 0.004355430 0.003716889 13 1 0.000941594 0.001029968 -0.000215353 14 1 -0.001212776 0.000721043 -0.000055693 15 1 -0.001568848 -0.000741276 -0.003071050 16 1 0.001575644 0.000697496 0.003077817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381781 RMS 0.002992670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010827486 RMS 0.003501913 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=-3.06057596D-03 EMin= 2.35590909D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146971 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336227 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 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R2 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R3 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R4 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R5 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R6 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R7 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R8 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R9 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R10 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R11 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R12 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R13 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 A1 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A2 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A3 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A4 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A5 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A6 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A7 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A8 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A9 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A10 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A11 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A12 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A13 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A14 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A17 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A18 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A19 2.11584 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 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A23 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A24 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 D1 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D2 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D5 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D6 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D7 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D8 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D9 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D10 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D11 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D12 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D13 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D14 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D15 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D16 2.58399 -0.00062 0.00556 -0.08192 -0.07639 2.50759 D17 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D18 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D19 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D20 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D21 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 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 -0.00013 -0.00870 D25 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D26 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D27 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D28 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D29 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.285993 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 1.712885 -2.113192 1.841567 2 6 0 3.073664 -1.799000 2.509886 3 6 0 3.091430 -0.488276 3.274072 4 6 0 3.746092 -0.299426 4.395977 5 6 0 0.714301 -1.506760 -0.370511 6 6 0 1.343486 -1.153404 0.725930 7 1 0 1.754204 -3.117667 1.431430 8 1 0 3.312364 -2.602616 3.199896 9 1 0 2.537387 0.328638 2.847691 10 1 0 3.748672 0.651372 4.893870 11 1 0 0.453592 -0.790810 -1.126399 12 1 0 1.611206 -0.121523 0.866138 13 1 0 3.842517 -1.784671 1.740831 14 1 0 0.939806 -2.100233 2.606399 15 1 0 0.430842 -2.526450 -0.558609 16 1 0 4.309359 -1.086463 4.863736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548253 0.000000 3 C 2.567647 1.517331 0.000000 4 C 3.734794 2.501643 1.312599 0.000000 5 C 2.501643 3.734794 4.468896 5.776574 0.000000 6 C 1.517331 2.567647 3.160812 4.468896 1.312599 7 H 1.085767 2.154745 3.478103 4.549575 2.631238 8 H 2.154745 1.085767 2.127146 2.631238 4.549575 9 H 2.766698 2.220033 1.075226 2.062188 4.129061 10 H 4.593887 3.484729 2.086746 1.073276 6.448150 11 H 3.484729 4.593887 5.139442 6.448150 1.073276 12 H 2.220033 2.766698 2.850213 4.129061 2.062188 13 H 2.157175 1.087560 2.143736 3.043855 3.784274 14 H 1.087560 2.157175 2.770140 3.784274 3.043855 15 H 2.752319 4.114530 5.091397 6.363838 1.074940 16 H 4.114530 2.752319 2.090027 1.074940 6.363838 6 7 8 9 10 6 C 0.000000 7 H 2.127146 0.000000 8 H 3.478103 2.412594 0.000000 9 H 2.850214 3.807386 3.052357 0.000000 10 H 5.139442 5.492909 3.694368 2.399629 0.000000 11 H 2.086746 3.694368 5.492909 4.624797 7.012922 12 H 1.075226 3.052357 3.807386 2.233161 4.624797 13 H 2.770140 2.496729 1.754699 2.719297 3.985570 14 H 2.143736 1.754699 2.496729 2.917173 4.549020 15 H 2.090027 2.461927 4.736594 4.918529 7.129942 16 H 5.091397 4.736595 2.461927 3.034277 1.826294 11 12 13 14 15 11 H 0.000000 12 H 2.399629 0.000000 13 H 4.549020 2.917173 0.000000 14 H 3.985571 2.719297 3.045410 0.000000 15 H 1.826294 3.034277 4.180572 3.233880 0.000000 16 H 7.129942 4.918529 3.233880 4.180572 6.820431 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 6 0 0.676714 0.727036 0.375939 3 6 0 1.580384 -0.435116 0.008410 4 6 0 2.887100 -0.350915 -0.082790 5 6 0 -2.887100 -0.350915 0.082790 6 6 0 -1.580384 -0.435116 -0.008410 7 1 0 -1.197090 1.652499 -0.148751 8 1 0 1.197090 1.652499 0.148751 9 1 0 1.103121 -1.381414 -0.172844 10 1 0 3.491290 -1.204033 -0.325823 11 1 0 -3.491290 -1.204033 0.325823 12 1 0 -1.103121 -1.381414 0.172844 13 1 0 0.479228 0.713068 1.445327 14 1 0 -0.479228 0.713068 -1.445327 15 1 0 -3.409187 0.573851 -0.083736 16 1 0 3.409187 0.573851 0.083736 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639234 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 214.4725147533 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 -0.000538064 0.000381208 -0.000323077 2 6 0.000385984 0.000600800 0.000171072 3 6 -0.002582638 -0.002347227 -0.004927707 4 6 0.001594075 0.000639389 0.004398427 5 6 -0.001508862 -0.001189638 -0.004313252 6 6 0.002932748 0.000086612 0.005277622 7 1 -0.001354705 0.000216957 0.001495939 8 1 0.001297007 0.000155592 -0.001553606 9 1 0.000651403 0.000094182 -0.000781596 10 1 0.000076796 -0.000169045 0.000509235 11 1 -0.000000015 -0.000326712 -0.000432499 12 1 -0.000685189 0.000123927 0.000747839 13 1 -0.000652406 0.000566990 0.000327276 14 1 0.000469930 0.000611259 -0.000509659 15 1 -0.000141921 0.000210903 -0.000376592 16 1 0.000055857 0.000344802 0.000290577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005277622 RMS 0.001655996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005421527 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=-1.80248894D-03 EMin= 1.83996820D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146352 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618757 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R2 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R3 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R4 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R5 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R6 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R7 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R8 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R9 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R10 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R11 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R12 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R13 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 A1 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A2 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A3 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A4 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A5 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A6 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A7 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A8 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A9 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A10 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A11 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A12 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A13 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A14 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A17 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A18 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A19 2.12370 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 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A23 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A24 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 D1 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D2 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D5 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D6 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D7 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D8 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D9 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D10 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D11 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D12 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D13 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D14 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D15 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D16 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D17 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D18 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D19 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D20 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83732 D21 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D22 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D23 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D24 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D25 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D26 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D27 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D28 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D29 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.277977 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 1.681670 -2.064014 1.891554 2 6 0 3.091202 -1.759862 2.446229 3 6 0 3.144891 -0.477680 3.244565 4 6 0 3.722711 -0.353995 4.423562 5 6 0 0.754003 -1.557574 -0.381783 6 6 0 1.287990 -1.150863 0.753404 7 1 0 1.657642 -3.094109 1.551404 8 1 0 3.403033 -2.588115 3.074031 9 1 0 2.673096 0.380332 2.796924 10 1 0 3.743494 0.581209 4.950218 11 1 0 0.481849 -0.869668 -1.159680 12 1 0 1.464107 -0.099673 0.905520 13 1 0 3.791663 -1.703082 1.616957 14 1 0 0.958550 -1.974484 2.698179 15 1 0 0.569455 -2.596551 -0.588287 16 1 0 4.196452 -1.182352 4.919109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544977 0.000000 3 C 2.547177 1.511362 0.000000 4 C 3.674381 2.507012 1.318790 0.000000 5 C 2.507012 3.674381 4.475815 5.775220 0.000000 6 C 1.511362 2.547177 3.179173 4.475815 1.318790 7 H 1.085069 2.153142 3.453173 4.474598 2.629585 8 H 2.153142 1.085069 2.132991 2.629585 4.474598 9 H 2.788809 2.208672 1.076642 2.070477 4.188387 10 H 4.539135 3.489421 2.094952 1.073501 6.476240 11 H 3.489421 4.539135 5.161668 6.476240 1.073501 12 H 2.208672 2.788809 2.905005 4.188387 2.070477 13 H 2.158181 1.086997 2.137529 3.114775 3.639164 14 H 1.086997 2.158181 2.705374 3.639164 3.114775 15 H 2.769518 4.033305 5.080673 6.331722 1.075255 16 H 4.033305 2.769518 2.099152 1.075255 6.331722 6 7 8 9 10 6 C 0.000000 7 H 2.132991 0.000000 8 H 3.453173 2.370825 0.000000 9 H 2.905005 3.828082 3.069409 0.000000 10 H 5.161668 5.423161 3.698730 2.413043 0.000000 11 H 2.094952 3.698730 5.423161 4.692418 7.076314 12 H 1.076642 3.069409 3.828082 2.295533 4.692418 13 H 2.705374 2.548196 1.748537 2.642751 4.041155 14 H 2.137529 1.748537 2.548196 2.914546 4.399904 15 H 2.099152 2.451529 4.630530 4.974615 7.130759 16 H 5.080673 4.630530 2.451529 3.044054 1.821067 11 12 13 14 15 11 H 0.000000 12 H 2.413043 0.000000 13 H 4.399904 2.914546 0.000000 14 H 4.041155 2.642750 3.044541 0.000000 15 H 1.821067 3.044054 4.005498 3.367376 0.000000 16 H 7.130759 4.974615 3.367376 4.005498 6.744366 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 6 0 0.641412 0.681394 0.430498 3 6 0 1.587787 -0.442278 0.075605 4 6 0 2.885559 -0.297412 -0.108808 5 6 0 -2.885559 -0.297412 0.108808 6 6 0 -1.587787 -0.442278 -0.075605 7 1 0 -1.146896 1.632582 -0.299718 8 1 0 1.146896 1.632582 0.299718 9 1 0 1.147472 -1.419495 -0.026011 10 1 0 3.520664 -1.128194 -0.351395 11 1 0 -3.520664 -1.128194 0.351395 12 1 0 -1.147472 -1.419495 0.026011 13 1 0 0.362596 0.606506 1.478456 14 1 0 -0.362596 0.606506 -1.478456 15 1 0 -3.372036 0.658375 0.031444 16 1 0 3.372036 0.658375 -0.031444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442751 1.5158500 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 214.7058263775 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 -0.002654965 -0.001730816 -0.001136111 2 6 0.002993033 -0.000452092 0.001474001 3 6 0.001348742 0.000208706 0.003199620 4 6 -0.002097751 -0.000379137 -0.001483358 5 6 0.002045929 0.000713790 0.001431553 6 6 -0.001202314 -0.001154252 -0.003053257 7 1 -0.001146772 0.000508542 -0.000730615 8 1 0.000910543 0.001016793 0.000494509 9 1 0.001480684 -0.000014865 -0.000007725 10 1 -0.000423774 0.000253131 -0.000457195 11 1 0.000308639 0.000490285 0.000342122 12 1 -0.001408862 -0.000448867 0.000079504 13 1 -0.001010466 0.000202724 -0.000510531 14 1 0.000880937 0.000633654 0.000381071 15 1 0.000009783 0.000250894 0.001095189 16 1 -0.000033386 -0.000098490 -0.001118779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199620 RMS 0.001250306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003875512 RMS 0.000934297 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527531D-03 EMin= 9.22291619D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776469 RMS(Int)= 0.02584377 Iteration 2 RMS(Cart)= 0.03861259 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 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R2 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R3 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R4 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R5 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R6 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R7 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R8 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R9 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R10 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R11 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R12 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R13 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 A1 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A2 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A3 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A4 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A5 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A6 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A7 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A8 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A9 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A10 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A11 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A12 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A13 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A14 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A17 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A18 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A19 2.12796 -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 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A23 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A24 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 D1 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D2 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D5 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D6 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D7 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D8 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D9 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D10 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D11 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D12 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D13 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D14 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D15 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D16 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D17 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D18 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D19 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D20 -1.83732 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D21 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D22 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D23 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D24 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D25 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D26 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D27 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D28 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D29 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.530807 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 1.657815 -2.058029 1.948276 2 6 0 3.114791 -1.764131 2.389241 3 6 0 3.233843 -0.477644 3.161594 4 6 0 3.654777 -0.374885 4.403219 5 6 0 0.824071 -1.550464 -0.359308 6 6 0 1.199303 -1.152611 0.836640 7 1 0 1.581931 -3.093217 1.630408 8 1 0 3.478629 -2.588265 2.994912 9 1 0 2.949026 0.413677 2.627838 10 1 0 3.724498 0.571620 4.905667 11 1 0 0.500771 -0.859604 -1.115202 12 1 0 1.183216 -0.100985 1.069649 13 1 0 3.744377 -1.717291 1.503635 14 1 0 1.002687 -1.939940 2.808352 15 1 0 0.818971 -2.587339 -0.643664 16 1 0 3.953102 -1.231373 4.980647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550357 0.000000 3 C 2.540398 1.505241 0.000000 4 C 3.584352 2.505533 1.315058 0.000000 5 C 2.505533 3.584352 4.399398 5.663616 0.000000 6 C 1.505241 2.540399 3.162333 4.399398 1.315058 7 H 1.085547 2.166093 3.451749 4.401648 2.629336 8 H 2.166093 1.085547 2.131297 2.629336 4.401648 9 H 2.870255 2.197101 1.077251 2.066856 4.158885 10 H 4.464571 3.487101 2.093678 1.073865 6.374612 11 H 3.487101 4.464571 5.089849 6.374612 1.073865 12 H 2.197101 2.870255 2.953503 4.158885 2.066856 13 H 2.160451 1.087598 2.132181 3.196509 3.467936 14 H 1.087598 2.160451 2.690939 3.467936 3.196509 15 H 2.775244 3.891912 4.976184 6.197401 1.075171 16 H 3.891912 2.775244 2.096281 1.075171 6.197401 6 7 8 9 10 6 C 0.000000 7 H 2.131297 0.000000 8 H 3.451749 2.390463 0.000000 9 H 2.953503 3.893857 3.070322 0.000000 10 H 5.089849 5.361804 3.700853 2.411391 0.000000 11 H 2.093678 3.700853 5.361804 4.650327 6.977942 12 H 1.077251 3.070322 3.893857 2.410584 4.650327 13 H 2.690939 2.566207 1.747319 2.537211 4.100406 14 H 2.132181 1.747319 2.566207 3.059467 4.256162 15 H 2.096281 2.451413 4.506996 4.924018 7.015425 16 H 4.976184 4.506996 2.451413 3.041393 1.818974 11 12 13 14 15 11 H 0.000000 12 H 2.411391 0.000000 13 H 4.256163 3.059467 0.000000 14 H 4.100406 2.537211 3.044458 0.000000 15 H 1.818974 3.041393 3.731740 3.517001 0.000000 16 H 7.015425 4.924018 3.517001 3.731740 6.579840 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 6 0 0.607608 0.678983 0.481367 3 6 0 1.569185 -0.442935 0.194278 4 6 0 2.827460 -0.291892 -0.156877 5 6 0 -2.827460 -0.291892 0.156877 6 6 0 -1.569185 -0.442935 -0.194278 7 1 0 -1.124298 1.630669 -0.405626 8 1 0 1.124298 1.630669 0.405626 9 1 0 1.168089 -1.437423 0.297149 10 1 0 3.471811 -1.129970 -0.345615 11 1 0 -3.471811 -1.129970 0.345615 12 1 0 -1.168089 -1.437423 -0.297149 13 1 0 0.243314 0.594565 1.502658 14 1 0 -0.243314 0.594565 -1.502658 15 1 0 -3.278664 0.677218 0.271916 16 1 0 3.278664 0.677218 -0.271916 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742267 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549618111 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 -0.002799360 -0.003848666 0.001304352 2 6 0.003868437 -0.003054425 -0.000235827 3 6 -0.000138430 0.003845735 -0.001770545 4 6 0.000642039 -0.000652383 0.003070075 5 6 -0.000279371 -0.001689402 -0.002707591 6 6 -0.001085583 0.004057805 0.000547157 7 1 0.000728607 0.000753160 -0.001022504 8 1 -0.000964646 0.000770952 0.000786587 9 1 0.000536277 -0.000271641 0.000596703 10 1 -0.000693657 0.000214513 -0.000869319 11 1 0.000558732 0.000656719 0.000734461 12 1 -0.000404143 -0.000581568 -0.000464635 13 1 -0.001450217 0.000017304 0.000232067 14 1 0.001389338 0.000375801 -0.000292913 15 1 0.000128878 -0.000109958 0.001171089 16 1 -0.000036900 -0.000483947 -0.001079159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057805 RMS 0.001584537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002264488 RMS 0.000815189 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=-1.17880421D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930951 RMS(Int)= 0.00492631 Iteration 2 RMS(Cart)= 0.00967415 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 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R2 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R3 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R4 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R5 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R6 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R7 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R8 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R9 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R10 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R11 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R12 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R13 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 A1 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A2 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A3 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A4 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A5 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A6 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A7 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A8 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A9 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A10 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A11 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A12 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A13 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A14 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A17 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A18 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A19 2.13107 -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 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A23 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A24 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 D1 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D2 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D5 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D6 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D7 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D8 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D9 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D10 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D11 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D12 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D13 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D14 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D15 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D16 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D17 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D18 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D19 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D20 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D21 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 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 0.00260 D25 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D26 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D27 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D28 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D29 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.341170 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650757 -2.084850 1.983340 2 6 0 3.131058 -1.796769 2.363381 3 6 0 3.295155 -0.483221 3.084430 4 6 0 3.598607 -0.355947 4.357684 5 6 0 0.869989 -1.503205 -0.324019 6 6 0 1.138916 -1.153004 0.914728 7 1 0 1.566967 -3.111493 1.641313 8 1 0 3.498809 -2.603668 2.989221 9 1 0 3.129566 0.400057 2.491355 10 1 0 3.684781 0.605272 4.828126 11 1 0 0.525176 -0.794386 -1.052965 12 1 0 1.008723 -0.126401 1.212174 13 1 0 3.723848 -1.792662 1.452828 14 1 0 1.042229 -1.987337 2.878163 15 1 0 0.983248 -2.515451 -0.668045 16 1 0 3.773981 -1.207416 4.990193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555221 0.000000 3 C 2.545910 1.507398 0.000000 4 C 3.524306 2.504359 1.315088 0.000000 5 C 2.504359 3.524306 4.305731 5.538944 0.000000 6 C 1.507398 2.545910 3.131386 4.305731 1.315088 7 H 1.085358 2.167086 3.460785 4.370271 2.633419 8 H 2.167086 1.085358 2.132330 2.633419 4.370271 9 H 2.935935 2.200551 1.076726 2.067541 4.080983 10 H 4.412121 3.485882 2.092152 1.073631 6.238054 11 H 3.485882 4.412121 4.988751 6.238055 1.073631 12 H 2.200551 2.935935 2.976648 4.080983 2.067541 13 H 2.159751 1.086518 2.135541 3.243149 3.374238 14 H 1.086518 2.159751 2.716723 3.374238 3.243149 15 H 2.767820 3.784063 4.853446 6.063127 1.075092 16 H 3.784063 2.767820 2.094198 1.075092 6.063127 6 7 8 9 10 6 C 0.000000 7 H 2.132330 0.000000 8 H 3.460785 2.409721 0.000000 9 H 2.976648 3.936403 3.067014 0.000000 10 H 4.988751 5.334347 3.703168 2.410576 0.000000 11 H 2.092152 3.703168 5.334347 4.557602 6.821244 12 H 1.076726 3.067014 3.936403 2.532081 4.557602 13 H 2.716723 2.535149 1.751820 2.497944 4.140561 14 H 2.135541 1.751820 2.535149 3.194721 4.184143 15 H 2.094198 2.455429 4.439755 4.805067 6.873506 16 H 4.853446 4.439754 2.455429 3.040301 1.822103 11 12 13 14 15 11 H 0.000000 12 H 2.410576 0.000000 13 H 4.184144 3.194721 0.000000 14 H 4.140561 2.497944 3.043116 0.000000 15 H 1.822103 3.040301 3.539974 3.585802 0.000000 16 H 6.873506 4.805067 3.585802 3.539974 6.443198 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 -0.505266 2 6 0 0.591088 0.709502 0.505265 3 6 0 1.540300 -0.439793 0.280842 4 6 0 2.762957 -0.325689 -0.189844 5 6 0 -2.762957 -0.325689 0.189844 6 6 0 -1.540299 -0.439793 -0.280842 7 1 0 -1.129487 1.647993 -0.419462 8 1 0 1.129487 1.647993 0.419461 9 1 0 1.155672 -1.417358 0.516993 10 1 0 3.392683 -1.180491 -0.349352 11 1 0 -3.392683 -1.180491 0.349351 12 1 0 -1.155672 -1.417358 -0.516993 13 1 0 0.182285 0.657489 1.510600 14 1 0 -0.182285 0.657488 -1.510600 15 1 0 -3.191525 0.628245 0.439167 16 1 0 3.191525 0.628245 -0.439167 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732299 1.6166174 1.5273460 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 216.1119643127 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 -0.001529387 -0.002123100 0.001414181 2 6 0.002151608 -0.001894564 -0.000792291 3 6 -0.001604907 0.002451562 -0.002093505 4 6 0.000380098 -0.000591151 0.002396606 5 6 -0.000078338 -0.001357401 -0.002094988 6 6 0.000711051 0.003320052 0.001200123 7 1 0.000681582 0.000573639 -0.000569856 8 1 -0.000846003 0.000488040 0.000405520 9 1 0.000269812 -0.000257185 0.000227124 10 1 0.000082313 0.000092087 -0.000505053 11 1 -0.000128861 0.000208534 0.000458518 12 1 -0.000171054 -0.000380496 -0.000128418 13 1 -0.000716990 -0.000180082 0.000470623 14 1 0.000758928 -0.000090712 -0.000428709 15 1 -0.000027130 -0.000054048 0.000555458 16 1 0.000067277 -0.000205174 -0.000515333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003320052 RMS 0.001131227 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 1.6507D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098021 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 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R2 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R3 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R4 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R5 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R6 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R7 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R8 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R9 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R10 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R11 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R12 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R13 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 A1 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A2 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A3 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A4 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A5 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A6 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A7 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A8 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A9 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A10 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A11 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A12 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A13 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A14 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A17 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A18 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A19 2.12870 -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 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A23 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A24 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 D1 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D2 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D5 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D6 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D7 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D8 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D9 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D10 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D11 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D12 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D13 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D14 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D15 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D16 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D17 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D18 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D19 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D20 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D21 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D22 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D23 0.02019 0.00005 0.00482 -0.00709 -0.00228 0.01792 D24 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D25 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D26 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D27 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D28 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D29 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.120647 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656893 -2.110088 1.977216 2 6 0 3.132382 -1.819703 2.376962 3 6 0 3.289911 -0.483688 3.064289 4 6 0 3.585237 -0.333412 4.338407 5 6 0 0.875204 -1.473086 -0.312892 6 6 0 1.143136 -1.145929 0.933846 7 1 0 1.591919 -3.122385 1.593380 8 1 0 3.476025 -2.606778 3.039321 9 1 0 3.145711 0.386190 2.448520 10 1 0 3.683581 0.637202 4.786121 11 1 0 0.514962 -0.752614 -1.022369 12 1 0 0.995455 -0.131118 1.257885 13 1 0 3.740310 -1.849178 1.478668 14 1 0 1.044407 -2.051181 2.870954 15 1 0 0.993608 -2.478865 -0.672754 16 1 0 3.753066 -1.175849 4.984352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556016 0.000000 3 C 2.548264 1.510685 0.000000 4 C 3.528500 2.502280 1.316502 0.000000 5 C 2.502280 3.528500 4.267912 5.502520 0.000000 6 C 1.510685 2.548264 3.096125 4.267912 1.316502 7 H 1.084572 2.164257 3.465469 4.391681 2.620638 8 H 2.164257 1.084572 2.131378 2.620638 4.391681 9 H 2.944505 2.207093 1.075478 2.069464 4.029579 10 H 4.420974 3.484860 2.091908 1.073411 6.191949 11 H 3.484860 4.420974 4.947063 6.191949 1.073411 12 H 2.207093 2.944505 2.941416 4.029579 2.069464 13 H 2.158066 1.085070 2.140471 3.240324 3.399995 14 H 1.085070 2.158066 2.745305 3.399995 3.240324 15 H 2.756498 3.782805 4.818633 6.035830 1.074761 16 H 3.782805 2.756498 2.092903 1.074761 6.035830 6 7 8 9 10 6 C 0.000000 7 H 2.131378 0.000000 8 H 3.465469 2.430319 0.000000 9 H 2.941416 3.931365 3.068551 0.000000 10 H 4.947063 5.357531 3.690230 2.411782 0.000000 11 H 2.091908 3.690230 5.357531 4.501642 6.760938 12 H 1.075478 3.068551 3.931365 2.511737 4.501642 13 H 2.745305 2.499960 1.754834 2.508193 4.138182 14 H 2.140471 1.754834 2.499960 3.245721 4.226169 15 H 2.092903 2.430526 4.467466 4.752098 6.837042 16 H 4.818633 4.467466 2.430526 3.039620 1.825179 11 12 13 14 15 11 H 0.000000 12 H 2.411782 0.000000 13 H 4.226169 3.245721 0.000000 14 H 4.138182 2.508193 3.040915 0.000000 15 H 1.825179 3.039620 3.545348 3.569784 0.000000 16 H 6.837042 4.752098 3.569784 3.545348 6.427698 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 6 0 0.598757 0.735393 0.496776 3 6 0 1.521495 -0.441941 0.285570 4 6 0 2.744459 -0.351406 -0.193323 5 6 0 -2.744459 -0.351406 0.193323 6 6 0 -1.521495 -0.441941 -0.285570 7 1 0 -1.157373 1.656394 -0.370272 8 1 0 1.157373 1.656394 0.370272 9 1 0 1.127902 -1.406611 0.552307 10 1 0 3.364273 -1.216981 -0.330515 11 1 0 -3.364273 -1.216981 0.330515 12 1 0 -1.127902 -1.406611 -0.552307 13 1 0 0.202729 0.720328 1.506881 14 1 0 -0.202729 0.720328 -1.506881 15 1 0 -3.181215 0.594596 0.456832 16 1 0 3.181215 0.594596 -0.456832 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579485 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 216.2394554200 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 0.000655605 0.000311407 -0.000434194 2 6 -0.000737509 0.000217405 0.000352341 3 6 0.000772020 -0.000386428 -0.000327387 4 6 0.000540395 -0.000067838 -0.000341945 5 6 -0.000511247 -0.000120338 0.000371071 6 6 -0.000637432 -0.000482537 0.000461891 7 1 0.000027371 -0.000067326 0.000062756 8 1 -0.000003348 -0.000087794 -0.000038746 9 1 -0.000424842 0.000024018 -0.000191810 10 1 -0.000287377 -0.000042674 0.000161734 11 1 0.000294230 -0.000001610 -0.000154878 12 1 0.000389518 0.000204053 0.000156508 13 1 0.000177856 0.000196432 0.000039906 14 1 -0.000225948 0.000114099 -0.000087972 15 1 0.000291493 0.000114558 -0.000191768 16 1 -0.000320785 0.000074571 0.000162493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772020 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000567441 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=-1.07286892D-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)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R2 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R3 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R4 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R5 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R6 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R7 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R8 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R9 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R10 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R11 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R12 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R13 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 A1 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A2 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A3 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A4 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A5 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A6 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A7 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A8 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A9 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A10 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A11 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A12 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A13 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A14 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A17 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A18 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A19 2.12638 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 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A23 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A24 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 D1 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D2 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D5 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D6 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D7 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D8 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D9 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D10 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D11 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D12 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D13 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D14 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D15 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D16 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D17 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D18 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D19 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D20 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D21 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D22 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D23 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D24 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D25 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D26 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D27 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D28 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D29 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.052534 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659022 -2.121806 1.978593 2 6 0 3.133878 -1.831385 2.379206 3 6 0 3.293999 -0.488226 3.050067 4 6 0 3.579712 -0.323125 4.324388 5 6 0 0.876794 -1.457965 -0.302807 6 6 0 1.139927 -1.147059 0.948945 7 1 0 1.596535 -3.129884 1.583240 8 1 0 3.473372 -2.611960 3.051424 9 1 0 3.149329 0.373800 2.423397 10 1 0 3.670409 0.652401 4.763033 11 1 0 0.521982 -0.728092 -1.005429 12 1 0 0.994515 -0.136021 1.285685 13 1 0 3.744714 -1.871951 1.483257 14 1 0 1.047146 -2.074528 2.873504 15 1 0 1.005199 -2.456895 -0.677935 16 1 0 3.735275 -1.157784 4.983337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555646 0.000000 3 C 2.547506 1.509890 0.000000 4 C 3.525203 2.501470 1.316352 0.000000 5 C 2.501470 3.525203 4.245590 5.477642 0.000000 6 C 1.509890 2.547506 3.080390 4.245590 1.316352 7 H 1.084634 2.164044 3.465735 4.395996 2.621166 8 H 2.164044 1.084634 2.131295 2.621166 4.395996 9 H 2.940564 2.205682 1.075516 2.069952 3.993991 10 H 4.415315 3.484205 2.092120 1.073445 6.157975 11 H 3.484205 4.415315 4.918197 6.157975 1.073445 12 H 2.205682 2.940564 2.919712 3.993991 2.069952 13 H 2.158217 1.085123 2.138395 3.240080 3.403876 14 H 1.085123 2.158217 2.756062 3.403876 3.240080 15 H 2.756250 3.777387 4.797110 6.017004 1.074742 16 H 3.777387 2.756250 2.092979 1.074742 6.017004 6 7 8 9 10 6 C 0.000000 7 H 2.131295 0.000000 8 H 3.465735 2.438509 0.000000 9 H 2.919712 3.923371 3.068254 0.000000 10 H 4.918197 5.358891 3.691135 2.413097 0.000000 11 H 2.092120 3.691135 5.358891 4.458022 6.715169 12 H 1.075516 3.068254 3.923371 2.489484 4.458022 13 H 2.756062 2.491398 1.755103 2.506341 4.139421 14 H 2.138395 1.755103 2.491398 3.258233 4.229417 15 H 2.092979 2.432181 4.474824 4.714700 6.809934 16 H 4.797110 4.474824 2.432181 3.040128 1.824695 11 12 13 14 15 11 H 0.000000 12 H 2.413097 0.000000 13 H 4.229417 3.258233 0.000000 14 H 4.139421 2.506341 3.041496 0.000000 15 H 1.824695 3.040128 3.538058 3.572210 0.000000 16 H 6.809934 4.714700 3.572210 3.538058 6.418022 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 6 0 0.599815 0.746963 0.495208 3 6 0 1.511839 -0.439448 0.294183 4 6 0 2.731920 -0.364818 -0.194299 5 6 0 -2.731920 -0.364818 0.194299 6 6 0 -1.511839 -0.439448 -0.294183 7 1 0 -1.165227 1.662477 -0.358926 8 1 0 1.165227 1.662477 0.358926 9 1 0 1.108018 -1.398167 0.567167 10 1 0 3.340983 -1.237719 -0.333478 11 1 0 -3.340983 -1.237719 0.333478 12 1 0 -1.108018 -1.398167 -0.567167 13 1 0 0.206741 0.743527 1.506630 14 1 0 -0.206741 0.743527 -1.506630 15 1 0 -3.173546 0.573697 0.475771 16 1 0 3.173546 0.573697 -0.475771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9876001 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 216.4291513662 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 0.000188107 0.000092998 -0.000041838 2 6 -0.000208896 0.000041249 0.000021058 3 6 -0.000189564 -0.000142459 0.000088219 4 6 -0.000252663 0.000079758 0.000132625 5 6 0.000223590 0.000107960 -0.000161681 6 6 0.000227025 -0.000099457 -0.000050773 7 1 0.000007122 -0.000038726 0.000156374 8 1 0.000011805 -0.000083482 -0.000137457 9 1 0.000185557 0.000042252 -0.000137150 10 1 0.000102526 -0.000016322 -0.000007289 11 1 -0.000093342 -0.000042978 0.000016468 12 1 -0.000195824 0.000024058 0.000126885 13 1 0.000062396 0.000030786 -0.000066984 14 1 -0.000071704 0.000029315 0.000057681 15 1 -0.000132154 -0.000033475 0.000000429 16 1 0.000136020 0.000008522 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252663 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178959 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=-1.58662786D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82460 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535264 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016359 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 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R2 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R3 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R4 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R5 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R6 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R7 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R8 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R9 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R10 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R11 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R12 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R13 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 A1 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A2 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A3 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A4 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A5 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A6 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A7 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A8 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A9 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A10 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A11 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A12 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A13 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A14 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A17 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A18 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A19 2.12693 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 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A23 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A24 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 D1 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D2 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D5 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D6 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D7 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D8 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D9 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D10 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D11 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D12 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D13 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D14 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D15 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D16 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D17 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D18 -0.18755 0.00001 -0.02010 -0.00250 -0.02259 -0.21014 D19 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D20 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D21 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D22 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D23 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D24 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D25 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D26 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D27 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D28 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D29 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.053562 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.104007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658045 -2.123746 1.983613 2 6 0 3.135612 -1.834341 2.374945 3 6 0 3.301524 -0.490102 3.041776 4 6 0 3.571010 -0.321342 4.319271 5 6 0 0.884337 -1.452262 -0.298848 6 6 0 1.132921 -1.148537 0.957756 7 1 0 1.593007 -3.132112 1.589442 8 1 0 3.477681 -2.614773 3.046002 9 1 0 3.177673 0.370009 2.407830 10 1 0 3.668054 0.655385 4.753841 11 1 0 0.522927 -0.721969 -0.997647 12 1 0 0.967877 -0.143244 1.302957 13 1 0 3.741014 -1.877219 1.475347 14 1 0 1.051872 -2.075884 2.882438 15 1 0 1.028597 -2.446277 -0.681275 16 1 0 3.709657 -1.154067 4.984458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555668 0.000000 3 C 2.547455 1.509692 0.000000 4 C 3.516161 2.501828 1.316471 0.000000 5 C 2.501828 3.516161 4.234184 5.461155 0.000000 6 C 1.509692 2.547455 3.078883 4.234184 1.316471 7 H 1.084621 2.163528 3.465332 4.389178 2.624833 8 H 2.163528 1.084621 2.131966 2.624833 4.389178 9 H 2.950940 2.204997 1.075647 2.070335 3.988254 10 H 4.408840 3.484448 2.092284 1.073437 6.141736 11 H 3.484448 4.408840 4.908289 6.141736 1.073437 12 H 2.204997 2.950940 2.930821 3.988254 2.070335 13 H 2.158209 1.085184 2.137977 3.246160 3.389536 14 H 1.085184 2.158209 2.756996 3.389536 3.246160 15 H 2.757147 3.762241 4.780578 5.998722 1.074768 16 H 3.762241 2.757147 2.093188 1.074768 5.998722 6 7 8 9 10 6 C 0.000000 7 H 2.131966 0.000000 8 H 3.465332 2.437458 0.000000 9 H 2.930821 3.930112 3.066952 0.000000 10 H 4.908289 5.353913 3.694170 2.413645 0.000000 11 H 2.092284 3.694170 5.353913 4.453916 6.698399 12 H 1.075647 3.066952 3.930112 2.523366 4.453916 13 H 2.756996 2.490322 1.755074 2.497381 4.143420 14 H 2.137977 1.755074 2.490322 3.275161 4.219762 15 H 2.093188 2.438255 4.463071 4.700273 6.791725 16 H 4.780578 4.463071 2.438255 3.040530 1.824564 11 12 13 14 15 11 H 0.000000 12 H 2.413645 0.000000 13 H 4.219762 3.275161 0.000000 14 H 4.143420 2.497381 3.041522 0.000000 15 H 1.824564 3.040530 3.511702 3.582986 0.000000 16 H 6.791725 4.700273 3.582986 3.511702 6.399876 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 -0.612134 -0.479914 0.749384 2 6 0 0.612134 0.479914 0.749384 3 6 0 0.612134 1.412505 -0.437816 4 6 0 0.372228 2.705088 -0.368734 5 6 0 -0.372228 -2.705088 -0.368734 6 6 0 -0.612134 -1.412505 -0.437816 7 1 0 -0.599234 -1.061235 1.664973 8 1 0 0.599234 1.061235 1.664973 9 1 0 0.816949 0.961477 -1.392615 10 1 0 0.370259 3.328670 -1.242466 11 1 0 -0.370259 -3.328670 -1.242466 12 1 0 -0.816949 -0.961477 -1.392615 13 1 0 1.515966 -0.120674 0.746833 14 1 0 -1.515966 0.120674 0.746833 15 1 0 -0.170957 -3.195368 0.566274 16 1 0 0.170957 3.195368 0.566274 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830074 1.6599392 1.5562115 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 216.5022281079 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) (A) (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) = -231.691528812 A.U. after 13 cycles Convg = 0.5583D-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 0.000191111 -0.000056739 0.000032828 2 6 -0.000164090 -0.000117734 -0.000005822 3 6 0.000030681 0.000106298 0.000073720 4 6 -0.000002561 0.000002757 -0.000065720 5 6 -0.000001378 0.000022677 0.000061785 6 6 -0.000057323 0.000065727 -0.000100349 7 1 -0.000005606 -0.000022601 0.000048746 8 1 0.000014259 -0.000033276 -0.000040097 9 1 -0.000078735 0.000023406 -0.000015120 10 1 0.000003967 -0.000001991 -0.000009315 11 1 -0.000003623 -0.000000230 0.000009659 12 1 0.000067521 0.000049001 0.000003911 13 1 0.000008012 -0.000000430 0.000015188 14 1 -0.000006823 -0.000007246 -0.000014000 15 1 0.000012038 -0.000014211 -0.000003583 16 1 -0.000007450 -0.000015410 0.000008168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191111 RMS 0.000055334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202660 RMS 0.000051004 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=-4.49506286D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00016 0.01800 Iteration 1 RMS(Cart)= 0.00771724 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 2.01D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R2 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R3 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R4 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R5 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R6 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R7 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R8 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R9 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R10 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R11 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R12 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R13 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 A1 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A2 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A3 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A4 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A5 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A6 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A7 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A8 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A9 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A10 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A11 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A12 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A13 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A14 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A17 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A18 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A19 2.12704 -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 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A23 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A24 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 D1 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D2 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D5 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D6 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D7 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D8 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D9 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D10 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D11 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D12 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D13 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D14 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D15 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D16 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D17 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D18 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D19 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D20 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D21 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D22 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D23 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D24 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D25 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D26 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D27 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D28 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D29 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.024849 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658410 -2.122029 1.981635 2 6 0 3.134666 -1.832305 2.376341 3 6 0 3.297750 -0.489187 3.046509 4 6 0 3.574717 -0.322988 4.322679 5 6 0 0.881441 -1.455860 -0.301444 6 6 0 1.136468 -1.147988 0.952796 7 1 0 1.593583 -3.131128 1.589321 8 1 0 3.476835 -2.614014 3.045853 9 1 0 3.164524 0.372340 2.416336 10 1 0 3.669518 0.652902 4.759606 11 1 0 0.522527 -0.726361 -1.002347 12 1 0 0.980125 -0.139753 1.293550 13 1 0 3.741740 -1.872185 1.477706 14 1 0 1.049799 -2.072222 2.878734 15 1 0 1.017434 -2.452659 -0.679655 16 1 0 3.722269 -1.157044 4.984286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555335 0.000000 3 C 2.547070 1.509864 0.000000 4 C 3.519839 2.501981 1.316412 0.000000 5 C 2.501981 3.519839 4.240495 5.469885 0.000000 6 C 1.509864 2.547070 3.080389 4.240495 1.316412 7 H 1.084617 2.163627 3.465175 4.391103 2.624627 8 H 2.163627 1.084617 2.132361 2.624627 4.391103 9 H 2.946051 2.205209 1.075684 2.070237 3.992631 10 H 4.411567 3.484576 2.092194 1.073431 6.150973 11 H 3.484576 4.411567 4.914402 6.150973 1.073431 12 H 2.205209 2.946051 2.926834 3.992631 2.070237 13 H 2.157923 1.085207 2.137980 3.243729 3.394114 14 H 1.085207 2.157923 2.754530 3.394114 3.243729 15 H 2.757287 3.769168 4.789506 6.008206 1.074777 16 H 3.769168 2.757287 2.093139 1.074777 6.008206 6 7 8 9 10 6 C 0.000000 7 H 2.132361 0.000000 8 H 3.465175 2.436294 0.000000 9 H 2.926834 3.927607 3.067921 0.000000 10 H 4.914402 5.355287 3.694160 2.413431 0.000000 11 H 2.092194 3.694160 5.355287 4.458103 6.708652 12 H 1.075684 3.067921 3.927607 2.508881 4.458103 13 H 2.754530 2.492383 1.754870 2.500420 4.141515 14 H 2.137980 1.754870 2.492383 3.265235 4.222193 15 H 2.093139 2.437319 4.467002 4.709116 6.801736 16 H 4.789506 4.467002 2.437319 3.040471 1.824601 11 12 13 14 15 11 H 0.000000 12 H 2.413431 0.000000 13 H 4.222193 3.265235 0.000000 14 H 4.141515 2.500420 3.041290 0.000000 15 H 1.824601 3.040471 3.523209 3.578814 0.000000 16 H 6.801736 4.709116 3.578814 3.523209 6.408977 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 6 0 0.612935 0.478621 0.747460 3 6 0 0.612935 1.412979 -0.438568 4 6 0 0.385724 2.707606 -0.366053 5 6 0 -0.385724 -2.707606 -0.366053 6 6 0 -0.612935 -1.412979 -0.438568 7 1 0 -0.603105 -1.058370 1.664078 8 1 0 0.603105 1.058370 1.664078 9 1 0 0.805868 0.961352 -1.395598 10 1 0 0.383375 3.332346 -1.238950 11 1 0 -0.383375 -3.332346 -1.238950 12 1 0 -0.805868 -0.961352 -1.395598 13 1 0 1.515602 -0.123742 0.742379 14 1 0 -1.515602 0.123742 0.742379 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 0.196002 3.198489 0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403586 1.6560784 1.5524578 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 216.4644063907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles Convg = 0.9060D-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 0.000009060 0.000026600 0.000046651 2 6 -0.000014373 0.000007707 -0.000051961 3 6 -0.000044800 -0.000004854 0.000025600 4 6 0.000037979 -0.000004256 -0.000002701 5 6 -0.000035107 -0.000014294 0.000005572 6 6 0.000045356 0.000001269 -0.000025045 7 1 -0.000003169 0.000007843 -0.000011889 8 1 0.000000162 0.000011575 0.000008884 9 1 0.000011900 -0.000011835 -0.000013271 10 1 -0.000004901 0.000000060 0.000002256 11 1 0.000004762 0.000000836 -0.000002395 12 1 -0.000008464 -0.000010349 0.000016705 13 1 0.000018145 -0.000004883 -0.000003846 14 1 -0.000016048 -0.000008663 0.000005943 15 1 0.000011531 0.000002671 -0.000005262 16 1 -0.000012034 0.000000573 0.000004760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051961 RMS 0.000018658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017612 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=-1.86386672D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80502 0.13663 0.04675 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041315 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.85D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R2 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R3 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R4 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R5 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R6 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R7 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R8 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R9 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R12 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 A1 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A2 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A3 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A4 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A5 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A6 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A7 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A8 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A9 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A10 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A11 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A12 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A13 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A14 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A18 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A19 2.12699 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 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A23 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A24 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 D1 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D2 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D5 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D6 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D7 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D8 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D9 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D10 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D11 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D12 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D13 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D14 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D15 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D16 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D17 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D18 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D19 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D20 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26706 D21 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D22 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D23 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D24 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D25 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D26 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D27 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D28 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D29 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.919557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3874 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.7737 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.2989 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4551 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.8658 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.9502 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3874 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.7737 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.2989 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.4551 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.8658 -DE/DX = 0.0 ! ! A12 A(8,2,13) 107.9502 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.4248 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.0435 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.5293 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8674 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.8481 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.2841 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8674 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8481 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.2841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.4248 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.0435 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.5293 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 63.6743 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.9616 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -57.8803 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -174.9616 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -53.5975 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 63.4838 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -57.8803 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 63.4838 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -179.4349 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 109.4464 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -69.9908 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -11.5273 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 169.0355 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -129.8974 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 50.6654 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 109.4464 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -69.9908 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -11.5273 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 169.0355 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -129.8974 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 50.6654 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.2055 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 1.036 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.2134 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) -179.5451 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.2055 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.2134 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 1.036 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) -179.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658410 -2.122029 1.981635 2 6 0 3.134666 -1.832305 2.376341 3 6 0 3.297750 -0.489187 3.046509 4 6 0 3.574717 -0.322988 4.322679 5 6 0 0.881441 -1.455860 -0.301444 6 6 0 1.136468 -1.147988 0.952796 7 1 0 1.593583 -3.131128 1.589321 8 1 0 3.476835 -2.614014 3.045853 9 1 0 3.164524 0.372340 2.416336 10 1 0 3.669518 0.652902 4.759606 11 1 0 0.522527 -0.726361 -1.002347 12 1 0 0.980125 -0.139753 1.293550 13 1 0 3.741740 -1.872185 1.477706 14 1 0 1.049799 -2.072222 2.878734 15 1 0 1.017434 -2.452659 -0.679655 16 1 0 3.722269 -1.157044 4.984286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555335 0.000000 3 C 2.547070 1.509864 0.000000 4 C 3.519839 2.501981 1.316412 0.000000 5 C 2.501981 3.519839 4.240495 5.469885 0.000000 6 C 1.509864 2.547070 3.080389 4.240495 1.316412 7 H 1.084617 2.163627 3.465175 4.391103 2.624627 8 H 2.163627 1.084617 2.132361 2.624627 4.391103 9 H 2.946051 2.205209 1.075684 2.070237 3.992631 10 H 4.411567 3.484576 2.092194 1.073431 6.150973 11 H 3.484576 4.411567 4.914402 6.150973 1.073431 12 H 2.205209 2.946051 2.926834 3.992631 2.070237 13 H 2.157923 1.085207 2.137980 3.243729 3.394114 14 H 1.085207 2.157923 2.754530 3.394114 3.243729 15 H 2.757287 3.769168 4.789506 6.008206 1.074777 16 H 3.769168 2.757287 2.093139 1.074777 6.008206 6 7 8 9 10 6 C 0.000000 7 H 2.132361 0.000000 8 H 3.465175 2.436294 0.000000 9 H 2.926834 3.927607 3.067921 0.000000 10 H 4.914402 5.355287 3.694160 2.413431 0.000000 11 H 2.092194 3.694160 5.355287 4.458103 6.708652 12 H 1.075684 3.067921 3.927607 2.508881 4.458103 13 H 2.754530 2.492383 1.754870 2.500420 4.141515 14 H 2.137980 1.754870 2.492383 3.265235 4.222193 15 H 2.093139 2.437319 4.467002 4.709116 6.801736 16 H 4.789506 4.467002 2.437319 3.040471 1.824601 11 12 13 14 15 11 H 0.000000 12 H 2.413431 0.000000 13 H 4.222193 3.265235 0.000000 14 H 4.141515 2.500420 3.041290 0.000000 15 H 1.824601 3.040471 3.523209 3.578814 0.000000 16 H 6.801736 4.709116 3.578814 3.523209 6.408977 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 6 0 0.612935 0.478621 0.747460 3 6 0 0.612935 1.412979 -0.438568 4 6 0 0.385724 2.707606 -0.366053 5 6 0 -0.385724 -2.707606 -0.366053 6 6 0 -0.612935 -1.412979 -0.438568 7 1 0 -0.603105 -1.058370 1.664078 8 1 0 0.603105 1.058370 1.664078 9 1 0 0.805868 0.961352 -1.395598 10 1 0 0.383375 3.332346 -1.238950 11 1 0 -0.383375 -3.332346 -1.238950 12 1 0 -0.805868 -0.961352 -1.395598 13 1 0 1.515602 -0.123742 0.742379 14 1 0 -1.515602 0.123742 0.742379 15 1 0 -0.196002 -3.198489 0.571062 16 1 0 0.196002 3.198489 0.571062 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403586 1.6560784 1.5524578 ********************************************************************** 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 0.249710 -0.089710 0.000612 -0.081029 0.269589 2 C 0.249710 5.452898 0.269589 -0.081029 0.000612 -0.089710 3 C -0.089710 0.269589 5.292893 0.541304 0.000114 0.000248 4 C 0.000612 -0.081029 0.541304 5.196566 0.000000 0.000114 5 C -0.081029 0.000612 0.000114 0.000000 5.196566 0.541304 6 C 0.269589 -0.089710 0.000248 0.000114 0.541304 5.292893 7 H 0.391622 -0.039380 0.003775 -0.000035 0.001131 -0.050720 8 H -0.039380 0.391622 -0.050720 0.001131 -0.000035 0.003775 9 H -0.000602 -0.038307 0.398319 -0.041790 0.000110 0.001725 10 H -0.000067 0.002588 -0.051311 0.396487 0.000000 0.000002 11 H 0.002588 -0.000067 0.000002 0.000000 0.396487 -0.051311 12 H -0.038307 -0.000602 0.001725 0.000110 -0.041790 0.398319 13 H -0.048045 0.382209 -0.046037 0.001476 0.001360 -0.000136 14 H 0.382209 -0.048045 -0.000136 0.001360 0.001476 -0.046037 15 H -0.001877 0.000052 0.000000 0.000000 0.399740 -0.054866 16 H 0.000052 -0.001877 -0.054866 0.399740 0.000000 0.000000 7 8 9 10 11 12 1 C 0.391622 -0.039380 -0.000602 -0.000067 0.002588 -0.038307 2 C -0.039380 0.391622 -0.038307 0.002588 -0.000067 -0.000602 3 C 0.003775 -0.050720 0.398319 -0.051311 0.000002 0.001725 4 C -0.000035 0.001131 -0.041790 0.396487 0.000000 0.000110 5 C 0.001131 -0.000035 0.000110 0.000000 0.396487 -0.041790 6 C -0.050720 0.003775 0.001725 0.000002 -0.051311 0.398319 7 H 0.496368 -0.002240 -0.000032 0.000001 0.000060 0.002158 8 H -0.002240 0.496368 0.002158 0.000060 0.000001 -0.000032 9 H -0.000032 0.002158 0.454064 -0.001997 -0.000002 0.000279 10 H 0.000001 0.000060 -0.001997 0.466163 0.000000 -0.000002 11 H 0.000060 0.000001 -0.000002 0.000000 0.466163 -0.001997 12 H 0.002158 -0.000032 0.000279 -0.000002 -0.001997 0.454064 13 H -0.000589 -0.022052 -0.000701 -0.000060 -0.000012 0.000242 14 H -0.022052 -0.000589 0.000242 -0.000012 -0.000060 -0.000701 15 H 0.002309 -0.000002 0.000000 0.000000 -0.021691 0.002280 16 H -0.000002 0.002309 0.002280 -0.021691 0.000000 0.000000 13 14 15 16 1 C -0.048045 0.382209 -0.001877 0.000052 2 C 0.382209 -0.048045 0.000052 -0.001877 3 C -0.046037 -0.000136 0.000000 -0.054866 4 C 0.001476 0.001360 0.000000 0.399740 5 C 0.001360 0.001476 0.399740 0.000000 6 C -0.000136 -0.046037 -0.054866 0.000000 7 H -0.000589 -0.022052 0.002309 -0.000002 8 H -0.022052 -0.000589 -0.000002 0.002309 9 H -0.000701 0.000242 0.000000 0.002280 10 H -0.000060 -0.000012 0.000000 -0.021691 11 H -0.000012 -0.000060 -0.021691 0.000000 12 H 0.000242 -0.000701 0.002280 0.000000 13 H 0.503058 0.003404 0.000085 0.000056 14 H 0.003404 0.503058 0.000056 0.000085 15 H 0.000085 0.000056 0.469885 0.000000 16 H 0.000056 0.000085 0.000000 0.469885 Mulliken atomic charges: 1 1 C -0.450262 2 C -0.450262 3 C -0.215188 4 C -0.416044 5 C -0.416044 6 C -0.215188 7 H 0.217626 8 H 0.217626 9 H 0.224255 10 H 0.209840 11 H 0.209840 12 H 0.224255 13 H 0.225743 14 H 0.225743 15 H 0.204029 16 H 0.204029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 2 C -0.006892 3 C 0.009067 4 C -0.002175 5 C -0.002175 6 C 0.009067 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9359 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= -135.5001 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= 2.164644063907D+02 E-N=-9.711157280575D+02 KE= 2.312814770052D+02 Symmetry A KE= 1.167039136538D+02 Symmetry B KE= 1.145775633514D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,1.6584097614,-2.1 220288817,1.9816348487|C,3.1346664642,-1.8323048173,2.3763414017|C,3.2 97749987,-0.4891865462,3.046509214|C,3.5747174998,-0.3229878974,4.3226 785319|C,0.8814414579,-1.4558599215,-0.3014441853|C,1.136468117,-1.147 9884583,0.952795699|H,1.5935834515,-3.1311284823,1.5893211933|H,3.4768 351357,-2.6140139668,3.0458530629|H,3.1645236796,0.372339684,2.4163357 681|H,3.6695181153,0.6529020514,4.7596055211|H,0.5225273874,-0.7263606 045,-1.0023471594|H,0.9801246534,-0.1397531535,1.293550094|H,3.7417404 228,-1.8721854651,1.477705926|H,1.0497985445,-2.0722221058,2.878733866 |H,1.0174337414,-2.452658708,-0.6796552757|H,3.7222694608,-1.157043622 9,4.984286283||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6915303|RMSD =9.060e-009|RMSF=1.866e-005|Dipole=0.0076232,-0.0492235,0.0076193|Quad rupole=-2.6675616,1.6873716,0.9801901,-0.6261061,0.4187833,-0.0610798| PG=C02 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:21:22 2012.