Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81103/Gau-19784.inp" -scrdir="/home/scan-user-1/run/81103/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466325.cx1b/rwf -------------------------------- # 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=3,69=1/1; 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; ------------ Optimisation ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2069 1.87556 0.21414 H 0.73956 0.94757 0.2126 C -1.3297 1.88155 0.11203 H -1.71799 2.73584 0.62616 H -1.61859 1.92306 -0.9174 C -1.89168 0.59828 0.75156 H -1.60279 0.55678 1.78099 H -2.95931 0.60245 0.68061 C -1.33283 -0.63125 0.01159 H -0.36542 -0.58774 -0.4435 C 0.88446 3.04562 0.30594 H 1.9521 3.04146 0.37688 H 0.35179 3.97361 0.30747 C -2.06633 -1.76833 -0.06318 H -3.03374 -1.81184 0.39191 H -1.67804 -2.62262 -0.57732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -30.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) 90.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -180.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 180.0 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -90.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) 90.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -30.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206896 1.875560 0.214137 2 1 0 0.739561 0.947570 0.212601 3 6 0 -1.329704 1.881554 0.112028 4 1 0 -1.717992 2.735838 0.626161 5 1 0 -1.618591 1.923060 -0.917399 6 6 0 -1.891677 0.598282 0.751559 7 1 0 -1.602789 0.556777 1.780987 8 1 0 -2.959314 0.602448 0.680613 9 6 0 -1.332833 -0.631247 0.011592 10 1 0 -0.365415 -0.587742 -0.443502 11 6 0 0.884460 3.045622 0.305937 12 1 0 1.952097 3.041457 0.376882 13 1 0 0.351794 3.973612 0.307473 14 6 0 -2.066325 -1.768333 -0.063183 15 1 0 -3.033743 -1.811837 0.391910 16 1 0 -1.678038 -2.622616 -0.577316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.845902 2.148263 2.468846 3.024610 8 H 3.444314 3.744306 2.148263 2.468846 2.468846 9 C 2.948876 2.613022 2.514809 3.444314 2.732978 10 H 2.613022 2.002156 2.708485 3.744306 2.845902 11 C 1.355200 2.105120 2.509019 2.640315 3.003658 12 H 2.105120 2.425200 3.490808 3.691218 3.959267 13 H 2.105120 3.052261 2.691159 2.432624 3.096368 14 C 4.303765 3.914739 3.727598 4.569911 3.815302 15 H 4.912254 4.678066 4.077159 4.739981 4.203142 16 H 4.940947 4.383490 4.569911 5.492083 4.558767 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 2.790944 3.067328 1.070000 0.000000 11 C 3.727598 3.815302 4.569911 4.303765 3.914739 12 H 4.569911 4.558768 5.492083 4.940947 4.383490 13 H 4.077159 4.203142 4.739981 4.912254 4.678066 14 C 2.509019 3.003658 2.640315 1.355200 2.105120 15 H 2.691159 3.096368 2.432624 2.105120 3.052261 16 H 3.490808 3.959267 3.691218 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.658405 6.282950 6.241363 0.000000 15 H 6.241363 6.957966 6.703761 1.070000 0.000000 16 H 6.282950 6.794858 6.957966 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 0.162998 1.465400 -0.449031 2 1 0 0.376265 0.927675 -1.349181 3 6 0 -0.302708 0.708003 0.808373 4 1 0 0.020867 1.234247 1.682025 5 1 0 -1.370504 0.639363 0.808373 6 6 0 0.302708 -0.708003 0.808373 7 1 0 1.370504 -0.639363 0.808373 8 1 0 -0.020867 -1.234247 1.682025 9 6 0 -0.162998 -1.465400 -0.449031 10 1 0 -0.376265 -0.927675 -1.349181 11 6 0 0.302708 2.812962 -0.415471 12 1 0 0.626283 3.339206 -1.289122 13 1 0 0.089441 3.350687 0.484679 14 6 0 -0.302708 -2.812962 -0.415471 15 1 0 -0.089441 -3.350687 0.484679 16 1 0 -0.626283 -3.339206 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514171 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012860790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.677645831 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310822 0.397435 0.271423 -0.045519 -0.047962 -0.089054 2 H 0.397435 0.441025 -0.031168 0.001492 0.001158 -0.003955 3 C 0.271423 -0.031168 5.447862 0.394714 0.382174 0.246963 4 H -0.045519 0.001492 0.394714 0.480653 -0.021360 -0.039094 5 H -0.047962 0.001158 0.382174 -0.021360 0.494434 -0.046047 6 C -0.089054 -0.003955 0.246963 -0.039094 -0.046047 5.447862 7 H -0.000425 0.000596 -0.046047 -0.001184 0.003395 0.382174 8 H 0.003850 0.000028 -0.039094 -0.001680 -0.001184 0.394714 9 C -0.005609 0.000052 -0.089054 0.003850 -0.000425 0.271423 10 H 0.000052 0.002286 -0.003955 0.000028 0.000596 -0.031168 11 C 0.541371 -0.038142 -0.082277 -0.000418 -0.001212 0.002651 12 H -0.051928 -0.001078 0.002596 0.000067 -0.000061 -0.000076 13 H -0.054292 0.001924 -0.001381 0.001521 0.000271 0.000017 14 C 0.000171 0.000108 0.002651 -0.000049 0.000196 -0.082277 15 H -0.000003 0.000000 0.000017 0.000000 0.000008 -0.001381 16 H 0.000002 -0.000003 -0.000076 0.000000 -0.000003 0.002596 7 8 9 10 11 12 1 C -0.000425 0.003850 -0.005609 0.000052 0.541371 -0.051928 2 H 0.000596 0.000028 0.000052 0.002286 -0.038142 -0.001078 3 C -0.046047 -0.039094 -0.089054 -0.003955 -0.082277 0.002596 4 H -0.001184 -0.001680 0.003850 0.000028 -0.000418 0.000067 5 H 0.003395 -0.001184 -0.000425 0.000596 -0.001212 -0.000061 6 C 0.382174 0.394714 0.271423 -0.031168 0.002651 -0.000076 7 H 0.494434 -0.021360 -0.047962 0.001158 0.000196 -0.000003 8 H -0.021360 0.480653 -0.045519 0.001492 -0.000049 0.000000 9 C -0.047962 -0.045519 5.310822 0.397435 0.000171 0.000002 10 H 0.001158 0.001492 0.397435 0.441025 0.000108 -0.000003 11 C 0.000196 -0.000049 0.000171 0.000108 5.206050 0.394706 12 H -0.000003 0.000000 0.000002 -0.000003 0.394706 0.464413 13 H 0.000008 0.000000 -0.000003 0.000000 0.400285 -0.018839 14 C -0.001212 -0.000418 0.541371 -0.038142 -0.000001 0.000000 15 H 0.000271 0.001521 -0.054292 0.001924 0.000000 0.000000 16 H -0.000061 0.000067 -0.051928 -0.001078 0.000000 0.000000 13 14 15 16 1 C -0.054292 0.000171 -0.000003 0.000002 2 H 0.001924 0.000108 0.000000 -0.000003 3 C -0.001381 0.002651 0.000017 -0.000076 4 H 0.001521 -0.000049 0.000000 0.000000 5 H 0.000271 0.000196 0.000008 -0.000003 6 C 0.000017 -0.082277 -0.001381 0.002596 7 H 0.000008 -0.001212 0.000271 -0.000061 8 H 0.000000 -0.000418 0.001521 0.000067 9 C -0.000003 0.541371 -0.054292 -0.051928 10 H 0.000000 -0.038142 0.001924 -0.001078 11 C 0.400285 -0.000001 0.000000 0.000000 12 H -0.018839 0.000000 0.000000 0.000000 13 H 0.462818 0.000000 0.000000 0.000000 14 C 0.000000 5.206050 0.400285 0.394706 15 H 0.000000 0.400285 0.462818 -0.018839 16 H 0.000000 0.394706 -0.018839 0.464413 Mulliken charges: 1 1 C -0.230333 2 H 0.228242 3 C -0.455347 4 H 0.226979 5 H 0.236024 6 C -0.455347 7 H 0.236024 8 H 0.226979 9 C -0.230333 10 H 0.228242 11 C -0.423438 12 H 0.210204 13 H 0.207670 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002091 3 C 0.007656 6 C 0.007656 9 C -0.002091 11 C -0.005565 14 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0034 YY= -38.6079 ZZ= -36.5016 XY= 0.3871 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9658 YY= 0.4297 ZZ= 2.5360 XY= 0.3871 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1856 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0510 XYZ= -3.8673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.7860 YYYY= -883.2305 ZZZZ= -156.0354 XXXY= -43.2047 XXXZ= 0.0000 YYYX= -23.8581 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.4891 XXZZ= -40.7182 YYZZ= -167.2553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.5270 N-N= 2.151012860790D+02 E-N=-9.682573673739D+02 KE= 2.311354237284D+02 Symmetry A KE= 1.165648367443D+02 Symmetry B KE= 1.145705869841D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008937022 0.061454624 0.002744686 2 1 -0.000678577 -0.000038707 0.000007918 3 6 0.021554399 -0.017351022 0.010635057 4 1 -0.002173589 0.009557224 0.001797879 5 1 -0.004184124 0.000442428 -0.010107318 6 6 0.018086363 -0.006022125 -0.022701806 7 1 0.002284131 0.000677854 0.010685680 8 1 -0.009429460 -0.002715787 0.001734119 9 6 -0.048002844 -0.038420476 0.009147049 10 1 -0.000235339 0.000577573 0.000270281 11 6 -0.020122887 -0.050609973 -0.002745092 12 1 0.002166233 0.005314202 0.000091167 13 1 0.003136765 0.004235374 0.000754663 14 6 0.034777411 0.041969313 -0.001715783 15 1 -0.002567772 -0.004570866 -0.000927866 16 1 -0.003547734 -0.004499636 0.000329365 ------------------------------------------------------------------- Cartesian Forces: Max 0.061454624 RMS 0.018254649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989239 RMS 0.009867328 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=-2.10546355D-02 EMin= 2.36824075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251291 RMS(Int)= 0.00456084 Iteration 2 RMS(Cart)= 0.00828419 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R2 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R3 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R4 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R5 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R6 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R7 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R8 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R9 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R10 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R11 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R12 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R13 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A2 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A3 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 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 0.02235 0.00000 0.10197 0.10127 2.01191 A7 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 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 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A11 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A12 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A13 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A14 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A15 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A16 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A17 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A18 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A19 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A20 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A21 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 2.61799 0.00324 0.00000 0.03418 0.03331 2.65131 D2 -1.57080 -0.00289 0.00000 -0.02421 -0.02478 -1.59558 D3 0.52360 0.00036 0.00000 0.02511 0.02656 0.55016 D4 -0.52360 0.00349 0.00000 0.04163 0.04075 -0.48285 D5 1.57080 -0.00265 0.00000 -0.01676 -0.01734 1.55345 D6 -2.61799 0.00061 0.00000 0.03257 0.03401 -2.58399 D7 0.00000 0.00036 0.00000 0.00856 0.00857 0.00857 D8 -3.14159 0.00045 0.00000 0.01060 0.01061 -3.13099 D9 3.14159 0.00011 0.00000 0.00111 0.00110 -3.14049 D10 0.00000 0.00021 0.00000 0.00315 0.00314 0.00314 D11 1.04720 -0.00121 0.00000 -0.07863 -0.07855 0.96865 D12 3.14159 -0.00523 0.00000 -0.12388 -0.12388 3.01771 D13 -1.04720 -0.00680 0.00000 -0.14581 -0.14565 -1.19285 D14 -1.04720 0.00037 0.00000 -0.05670 -0.05678 -1.10398 D15 1.04720 -0.00365 0.00000 -0.10194 -0.10211 0.94509 D16 3.14159 -0.00523 0.00000 -0.12388 -0.12388 3.01771 D17 3.14159 0.00438 0.00000 -0.01146 -0.01145 3.13014 D18 -1.04720 0.00037 0.00000 -0.05670 -0.05678 -1.10398 D19 1.04720 -0.00121 0.00000 -0.07863 -0.07855 0.96865 D20 0.52360 0.00036 0.00000 0.02511 0.02656 0.55016 D21 -2.61799 0.00061 0.00000 0.03257 0.03401 -2.58399 D22 -1.57080 -0.00289 0.00000 -0.02421 -0.02478 -1.59558 D23 1.57080 -0.00265 0.00000 -0.01676 -0.01734 1.55345 D24 2.61799 0.00324 0.00000 0.03418 0.03331 2.65131 D25 -0.52360 0.00349 0.00000 0.04163 0.04075 -0.48285 D26 0.00000 0.00021 0.00000 0.00315 0.00314 0.00314 D27 3.14159 0.00011 0.00000 0.00111 0.00110 -3.14049 D28 -3.14159 0.00045 0.00000 0.01060 0.01061 -3.13099 D29 0.00000 0.00036 0.00000 0.00856 0.00857 0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.424020 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 0.286882 2.009079 0.223459 2 1 0 0.896857 1.130474 0.226496 3 6 0 -1.226450 1.838774 0.090847 4 1 0 -1.665682 2.691277 0.592937 5 1 0 -1.515299 1.876278 -0.953936 6 6 0 -1.807575 0.530593 0.715709 7 1 0 -1.508906 0.487299 1.757502 8 1 0 -2.888461 0.574388 0.676346 9 6 0 -1.415010 -0.763475 0.002937 10 1 0 -0.459917 -0.807672 -0.476511 11 6 0 0.870033 3.181315 0.341687 12 1 0 1.935774 3.265839 0.431915 13 1 0 0.293191 4.085815 0.352846 14 6 0 -2.198140 -1.817798 -0.054418 15 1 0 -3.167559 -1.810585 0.405109 16 1 0 -1.891353 -2.711598 -0.562446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069591 0.000000 3 C 1.528648 2.242436 0.000000 4 H 2.101051 3.022745 1.082488 0.000000 5 H 2.156792 2.787138 1.084624 1.754894 0.000000 6 C 2.610552 2.813030 1.561889 2.168816 2.164256 7 H 2.809619 2.923243 2.164256 2.497661 3.046506 8 H 3.513723 3.852302 2.168816 2.446092 2.497661 9 C 3.260694 2.996957 2.610552 3.513723 2.809619 10 H 2.996957 2.468089 2.813030 3.852302 2.923243 11 C 1.314602 2.054248 2.502115 2.594824 3.011905 12 H 2.083685 2.383553 3.486044 3.650552 3.970059 13 H 2.080772 3.019009 2.725279 2.416518 3.140122 14 C 4.571383 4.283717 3.786265 4.586321 3.862849 15 H 5.153251 5.020081 4.145418 4.749493 4.262619 16 H 5.258055 4.812282 4.644865 5.529638 4.619879 6 7 8 9 10 6 C 0.000000 7 H 1.084624 0.000000 8 H 1.082488 1.754894 0.000000 9 C 1.528648 2.156792 2.101051 0.000000 10 H 2.242436 2.787138 3.022745 1.069591 0.000000 11 C 3.786265 3.862849 4.586321 4.571383 4.283717 12 H 4.644865 4.619879 5.529638 5.258055 4.812282 13 H 4.145418 4.262619 4.749493 5.153251 5.020081 14 C 2.502115 3.011905 2.594824 1.314602 2.054248 15 H 2.725279 3.140122 2.416518 2.080772 3.019009 16 H 3.486044 3.970059 3.650552 2.083685 2.383553 11 12 13 14 15 11 C 0.000000 12 H 1.072888 0.000000 13 H 1.072842 1.837577 0.000000 14 C 5.878921 6.570322 6.420688 0.000000 15 H 6.420688 7.198250 6.837182 1.072842 0.000000 16 H 6.570322 7.166966 7.198250 1.072888 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000275 1.630347 -0.442640 2 1 0 0.280245 1.201802 -1.381783 3 6 0 -0.371799 0.686760 0.701025 4 1 0 -0.128262 1.216302 1.613196 5 1 0 -1.439751 0.497408 0.695133 6 6 0 0.371799 -0.686760 0.701025 7 1 0 1.439751 -0.497408 0.695133 8 1 0 0.128262 -1.216302 1.613196 9 6 0 -0.000275 -1.630347 -0.442640 10 1 0 -0.280245 -1.201802 -1.381783 11 6 0 -0.000275 2.939461 -0.322639 12 1 0 0.265380 3.573643 -1.146246 13 1 0 -0.265383 3.408274 0.605220 14 6 0 0.000275 -2.939461 -0.322639 15 1 0 0.265383 -3.408274 0.605220 16 1 0 -0.265380 -3.573643 -1.146246 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528772 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302411279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998538 0.000000 0.000000 -0.054051 Ang= -6.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.685714802 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007670360 -0.003116518 0.000487618 2 1 0.000241933 -0.005748832 -0.001609957 3 6 0.004393583 -0.005379540 0.001764910 4 1 -0.005867250 -0.000405725 -0.001467100 5 1 0.000854088 0.000195909 -0.001107241 6 6 0.005365719 -0.000374779 -0.004735666 7 1 0.000639502 -0.001076566 0.000652588 8 1 -0.001327603 0.004647983 0.003657231 9 6 -0.000635057 0.008013592 0.002040572 10 1 0.005481330 0.002374258 -0.000132219 11 6 -0.000210672 -0.001368006 0.000584859 12 1 -0.000157513 0.002355894 -0.000304617 13 1 0.001876450 0.002930774 0.000575858 14 6 0.000790967 0.001025850 -0.000761502 15 1 -0.001913799 -0.002908752 -0.000564489 16 1 -0.001861318 -0.001165543 0.000919154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008013592 RMS 0.002992669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010827475 RMS 0.003501912 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F 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=-3.06057679D-03 EMin= 2.35590816D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146969 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336228 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 ClnCor: largest displacement from symmetrization is 7.92D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R2 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R3 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R4 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R5 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R6 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R7 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R8 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R9 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R10 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R11 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R12 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R13 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A2 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A3 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 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 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A7 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 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 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A11 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A12 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A13 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A14 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A15 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A16 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A17 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A18 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A19 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A20 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A21 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 2.65131 -0.00049 -0.00545 0.11117 0.10565 2.75695 D2 -1.59558 0.00200 0.00405 0.11339 0.11740 -1.47818 D3 0.55016 0.00103 -0.00434 0.10225 0.09778 0.64795 D4 -0.48285 -0.00090 -0.00667 0.09084 0.08426 -0.39859 D5 1.55345 0.00159 0.00284 0.09306 0.09601 1.64947 D6 -2.58399 0.00062 -0.00556 0.08192 0.07640 -2.50759 D7 0.00857 0.00019 -0.00140 0.00165 0.00014 0.00870 D8 -3.13099 0.00002 -0.00173 -0.00251 -0.00436 -3.13535 D9 -3.14049 0.00057 -0.00018 0.02192 0.02186 -3.11864 D10 0.00314 0.00040 -0.00051 0.01776 0.01736 0.02050 D11 0.96865 0.00092 0.01285 -0.00349 0.00937 0.97801 D12 3.01771 0.00056 0.02026 -0.02187 -0.00163 3.01609 D13 -1.19285 0.00326 0.02382 0.01058 0.03438 -1.15846 D14 -1.10398 -0.00179 0.00929 -0.03594 -0.02664 -1.13062 D15 0.94509 -0.00215 0.01670 -0.05433 -0.03764 0.90745 D16 3.01771 0.00056 0.02026 -0.02187 -0.00163 3.01609 D17 3.13014 -0.00143 0.00187 -0.01756 -0.01565 3.11449 D18 -1.10398 -0.00179 0.00929 -0.03594 -0.02664 -1.13062 D19 0.96865 0.00092 0.01285 -0.00349 0.00937 0.97801 D20 0.55016 0.00103 -0.00434 0.10225 0.09778 0.64795 D21 -2.58399 0.00062 -0.00556 0.08192 0.07640 -2.50759 D22 -1.59558 0.00200 0.00405 0.11339 0.11740 -1.47818 D23 1.55345 0.00159 0.00284 0.09306 0.09601 1.64947 D24 2.65131 -0.00049 -0.00545 0.11117 0.10565 2.75695 D25 -0.48285 -0.00090 -0.00667 0.09084 0.08426 -0.39859 D26 0.00314 0.00040 -0.00051 0.01776 0.01736 0.02050 D27 -3.14049 0.00057 -0.00018 0.02192 0.02186 -3.11864 D28 -3.13099 0.00002 -0.00173 -0.00251 -0.00436 -3.13535 D29 0.00857 0.00019 -0.00140 0.00165 0.00014 0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.255038 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243419 1.979745 0.180113 2 1 0 0.820051 1.076370 0.093390 3 6 0 -1.264123 1.840923 0.078428 4 1 0 -1.721748 2.701698 0.556483 5 1 0 -1.562418 1.846515 -0.967409 6 6 0 -1.818724 0.557231 0.742989 7 1 0 -1.497153 0.537915 1.781741 8 1 0 -2.903370 0.605816 0.734405 9 6 0 -1.389560 -0.723520 0.051766 10 1 0 -0.389203 -0.749975 -0.341550 11 6 0 0.867424 3.122061 0.349368 12 1 0 1.938254 3.177942 0.395445 13 1 0 0.334799 4.050658 0.446911 14 6 0 -2.153886 -1.783099 -0.074775 15 1 0 -3.162367 -1.803023 0.296799 16 1 0 -1.803008 -2.677253 -0.553623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075226 0.000000 3 C 1.517331 2.220033 0.000000 4 H 2.127146 3.052357 1.085767 0.000000 5 H 2.143736 2.719297 1.087560 1.754699 0.000000 6 C 2.567647 2.766698 1.548253 2.154745 2.157175 7 H 2.770140 2.917173 2.157175 2.496729 3.045410 8 H 3.478103 3.807386 2.154745 2.412594 2.496729 9 C 3.160812 2.850214 2.567647 3.478103 2.770140 10 H 2.850214 2.233161 2.766698 3.807386 2.917173 11 C 1.312599 2.062188 2.501643 2.631238 3.043855 12 H 2.086746 2.399629 3.484729 3.694368 3.985571 13 H 2.090027 3.034277 2.752319 2.461927 3.233880 14 C 4.468896 4.129061 3.734794 4.549575 3.784274 15 H 5.091397 4.918529 4.114530 4.736594 4.180572 16 H 5.139442 4.624798 4.593887 5.492909 4.549020 6 7 8 9 10 6 C 0.000000 7 H 1.087560 0.000000 8 H 1.085767 1.754699 0.000000 9 C 1.517331 2.143736 2.127146 0.000000 10 H 2.220033 2.719297 3.052357 1.075226 0.000000 11 C 3.734794 3.784274 4.549575 4.468896 4.129061 12 H 4.593887 4.549020 5.492909 5.139442 4.624798 13 H 4.114530 4.180572 4.736594 5.091397 4.918529 14 C 2.501643 3.043855 2.631238 1.312599 2.062188 15 H 2.752319 3.233880 2.461927 2.090027 3.034277 16 H 3.484729 3.985571 3.694368 2.086746 2.399629 11 12 13 14 15 11 C 0.000000 12 H 1.073276 0.000000 13 H 1.074940 1.826294 0.000000 14 C 5.776574 6.448150 6.363838 0.000000 15 H 6.363838 7.129942 6.820431 1.074940 0.000000 16 H 6.448150 7.012922 7.129942 1.073276 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 0.121179 1.575753 -0.435116 2 1 0 0.262697 1.085238 -1.381414 3 6 0 -0.319196 0.705255 0.727036 4 1 0 -0.050113 1.205256 1.652499 5 1 0 -1.401175 0.596103 0.713068 6 6 0 0.319196 -0.705255 0.727036 7 1 0 1.401175 -0.596103 0.713068 8 1 0 0.050113 -1.205256 1.652499 9 6 0 -0.121179 -1.575753 -0.435116 10 1 0 -0.262697 -1.085238 -1.381414 11 6 0 0.319196 2.870595 -0.350915 12 1 0 0.610943 3.452828 -1.204033 13 1 0 0.196032 3.404577 0.573851 14 6 0 -0.319196 -2.870595 -0.350915 15 1 0 -0.196032 -3.404577 0.573851 16 1 0 -0.610943 -3.452828 -1.204033 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639237 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725151191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998685 0.000000 0.000000 0.051276 Ang= 5.88 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.688160915 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.004130232 -0.004371883 -0.000538127 2 1 -0.000230070 -0.000106392 -0.000989875 3 6 0.000618106 0.000201485 -0.000341405 4 1 -0.000486258 -0.000200703 -0.001960458 5 1 0.000651956 -0.000392576 0.000524465 6 6 0.000219529 -0.000695375 0.000086427 7 1 0.000353072 -0.000200013 -0.000830398 8 1 0.000804034 0.000013334 0.001863726 9 6 0.002201966 0.005508835 0.001125096 10 1 0.000416115 -0.000003304 0.000933242 11 6 0.002355685 0.003844486 0.001402390 12 1 0.000050482 0.000442944 0.000308299 13 1 0.000432592 0.000131393 0.000045202 14 6 -0.002825036 -0.003567745 -0.001259518 15 1 0.000041415 -0.000410878 -0.000189491 16 1 -0.000473355 -0.000193608 -0.000179575 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508835 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421523 RMS 0.001123009 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 TightC=F 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=-1.80248683D-03 EMin= 1.83996748D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146351 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 ClnCor: largest displacement from symmetrization is 4.52D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R2 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R3 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R4 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R5 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R6 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R7 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R8 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R9 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R10 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R11 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R12 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R13 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A2 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A3 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 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 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A7 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 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 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A11 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A12 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A13 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A14 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A15 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A16 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A17 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A18 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A19 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A20 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A21 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 2.75695 0.00062 0.03607 0.14102 0.17701 2.93397 D2 -1.47818 0.00050 0.04009 0.13608 0.17613 -1.30205 D3 0.64795 0.00057 0.03339 0.13919 0.17267 0.82062 D4 -0.39859 0.00080 0.02877 0.16002 0.18873 -0.20985 D5 1.64947 0.00068 0.03278 0.15509 0.18785 1.83731 D6 -2.50759 0.00075 0.02608 0.15819 0.18439 -2.32320 D7 0.00870 -0.00013 0.00005 -0.00107 -0.00104 0.00766 D8 -3.13535 0.00010 -0.00149 0.00914 0.00764 -3.12771 D9 -3.11864 -0.00030 0.00746 -0.02048 -0.01300 -3.13164 D10 0.02050 -0.00008 0.00593 -0.01027 -0.00432 0.01617 D11 0.97801 -0.00035 0.00320 -0.11494 -0.11173 0.86628 D12 3.01609 -0.00038 -0.00056 -0.11619 -0.11674 2.89934 D13 -1.15846 -0.00023 0.01174 -0.11653 -0.10478 -1.26324 D14 -1.13062 -0.00050 -0.00910 -0.11460 -0.12370 -1.25432 D15 0.90745 -0.00053 -0.01285 -0.11585 -0.12871 0.77874 D16 3.01609 -0.00038 -0.00056 -0.11619 -0.11674 2.89934 D17 3.11449 -0.00047 -0.00534 -0.11335 -0.11869 2.99580 D18 -1.13062 -0.00050 -0.00910 -0.11460 -0.12370 -1.25432 D19 0.97801 -0.00035 0.00320 -0.11494 -0.11173 0.86628 D20 0.64795 0.00057 0.03339 0.13919 0.17267 0.82062 D21 -2.50759 0.00075 0.02608 0.15819 0.18439 -2.32320 D22 -1.47818 0.00050 0.04009 0.13608 0.17613 -1.30205 D23 1.64947 0.00068 0.03278 0.15509 0.18785 1.83731 D24 2.75695 0.00062 0.03607 0.14102 0.17701 2.93397 D25 -0.39859 0.00080 0.02877 0.16002 0.18873 -0.20985 D26 0.02050 -0.00008 0.00593 -0.01027 -0.00432 0.01617 D27 -3.11864 -0.00030 0.00746 -0.02048 -0.01300 -3.13164 D28 -3.13535 0.00010 -0.00149 0.00914 0.00764 -3.12771 D29 0.00870 -0.00013 0.00005 -0.00107 -0.00104 0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.287325 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241125 1.993361 0.119694 2 1 0 0.846653 1.119809 -0.051772 3 6 0 -1.254003 1.798783 0.015077 4 1 0 -1.759381 2.675049 0.407665 5 1 0 -1.537609 1.704930 -1.030065 6 6 0 -1.753513 0.554954 0.783409 7 1 0 -1.345107 0.575221 1.790561 8 1 0 -2.833272 0.613323 0.873341 9 6 0 -1.376061 -0.743742 0.108774 10 1 0 -0.353073 -0.830403 -0.215485 11 6 0 0.828650 3.140597 0.398747 12 1 0 1.896773 3.232733 0.453772 13 1 0 0.269571 4.038840 0.590488 14 6 0 -2.205001 -1.748634 -0.096791 15 1 0 -3.238725 -1.707722 0.196321 16 1 0 -1.888641 -2.657095 -0.573257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076642 0.000000 3 C 1.511362 2.208672 0.000000 4 H 2.132991 3.069409 1.085069 0.000000 5 H 2.137529 2.642750 1.086997 1.748537 0.000000 6 C 2.547177 2.788809 1.544977 2.153142 2.158181 7 H 2.705374 2.914546 2.158181 2.548196 3.044541 8 H 3.453173 3.828082 2.153142 2.370825 2.548196 9 C 3.179173 2.905005 2.547177 3.453173 2.705374 10 H 2.905005 2.295533 2.788809 3.828082 2.914546 11 C 1.318790 2.070477 2.507012 2.629585 3.114775 12 H 2.094952 2.413043 3.489421 3.698730 4.041155 13 H 2.099152 3.044054 2.769518 2.451529 3.367376 14 C 4.475815 4.188387 3.674381 4.474598 3.639164 15 H 5.080673 4.974615 4.033305 4.630530 4.005498 16 H 5.161668 4.692418 4.539135 5.423161 4.399904 6 7 8 9 10 6 C 0.000000 7 H 1.086997 0.000000 8 H 1.085069 1.748537 0.000000 9 C 1.511362 2.137529 2.132991 0.000000 10 H 2.208672 2.642750 3.069409 1.076642 0.000000 11 C 3.674381 3.639164 4.474598 4.475815 4.188387 12 H 4.539135 4.399904 5.423161 5.161668 4.692418 13 H 4.033305 4.005498 4.630530 5.080673 4.974615 14 C 2.507012 3.114775 2.629585 1.318790 2.070477 15 H 2.769518 3.367376 2.451529 2.099152 3.044054 16 H 3.489421 4.041155 3.698730 2.094952 2.413043 11 12 13 14 15 11 C 0.000000 12 H 1.073501 0.000000 13 H 1.075255 1.821067 0.000000 14 C 5.775220 6.476240 6.331722 0.000000 15 H 6.331722 7.130759 6.744366 1.075255 0.000000 16 H 6.476240 7.076314 7.130759 1.073501 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 0.068928 1.588091 -0.442278 2 1 0 0.130130 1.140366 -1.419495 3 6 0 -0.370458 0.677864 0.681394 4 1 0 -0.194305 1.169379 1.632582 5 1 0 -1.439409 0.495387 0.606506 6 6 0 0.370458 -0.677864 0.681394 7 1 0 1.439409 -0.495387 0.606506 8 1 0 0.194305 -1.169379 1.632582 9 6 0 -0.068928 -1.588091 -0.442278 10 1 0 -0.130130 -1.140366 -1.419495 11 6 0 0.370458 2.863748 -0.297412 12 1 0 0.669730 3.474193 -1.128194 13 1 0 0.337601 3.355241 0.658375 14 6 0 -0.370458 -2.863748 -0.297412 15 1 0 -0.337601 -3.355241 0.658375 16 1 0 -0.669730 -3.474193 -1.128194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442754 1.5158499 1.4225591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058259935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001575 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.001478654 0.003001008 0.000952741 2 1 -0.000019301 0.001009560 -0.001083103 3 6 0.000175342 0.003161852 -0.001143348 4 1 0.001128275 0.000653797 -0.000637996 5 1 -0.000018558 -0.001090807 0.000364112 6 6 -0.002037326 -0.002063981 0.001710141 7 1 0.000731971 0.000670161 -0.000581277 8 1 0.000172811 -0.001420948 0.000241942 9 6 -0.002285183 -0.002525459 -0.000707231 10 1 -0.000376254 -0.000776331 0.001203511 11 6 -0.000941351 -0.002313122 0.000712712 12 1 0.000048053 -0.000669562 -0.000045414 13 1 -0.000541139 -0.000742819 -0.000646428 14 6 0.001226802 0.002144813 -0.000799604 15 1 0.000671137 0.000666169 0.000606856 16 1 0.000586067 0.000295670 -0.000147614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161852 RMS 0.001250304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875504 RMS 0.000934295 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 TightC=F 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=-1.41527453D-03 EMin= 9.22290809D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776470 RMS(Int)= 0.02584384 Iteration 2 RMS(Cart)= 0.03861268 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 9.54D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R2 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R3 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R4 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R5 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R6 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R7 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R8 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R9 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R10 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R11 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R12 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R13 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A2 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A3 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 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 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A7 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 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 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A11 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A12 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A13 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A14 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A15 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A16 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A17 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A18 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A19 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A20 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A21 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 2.93397 0.00085 0.09875 0.16589 0.26463 -3.08459 D2 -1.30205 0.00072 0.09825 0.16480 0.26305 -1.03900 D3 0.82062 0.00020 0.09633 0.15633 0.25269 1.07331 D4 -0.20985 0.00077 0.10529 0.15638 0.26165 0.05179 D5 1.83731 0.00064 0.10479 0.15529 0.26006 2.09738 D6 -2.32320 0.00013 0.10286 0.14682 0.24970 -2.07350 D7 0.00766 -0.00013 -0.00058 -0.00724 -0.00781 -0.00015 D8 -3.12771 -0.00042 0.00426 -0.02039 -0.01612 3.13935 D9 -3.13164 -0.00005 -0.00725 0.00254 -0.00472 -3.13636 D10 0.01617 -0.00035 -0.00241 -0.01061 -0.01303 0.00315 D11 0.86628 -0.00019 -0.06233 0.05241 -0.00992 0.85636 D12 2.89934 0.00017 -0.06513 0.05508 -0.01006 2.88928 D13 -1.26324 -0.00023 -0.05845 0.05690 -0.00157 -1.26481 D14 -1.25432 0.00021 -0.06901 0.05058 -0.01841 -1.27274 D15 0.77874 0.00057 -0.07180 0.05326 -0.01855 0.76019 D16 2.89934 0.00017 -0.06513 0.05508 -0.01006 2.88928 D17 2.99580 -0.00015 -0.06621 0.04791 -0.01828 2.97752 D18 -1.25432 0.00021 -0.06901 0.05058 -0.01841 -1.27274 D19 0.86628 -0.00019 -0.06233 0.05241 -0.00992 0.85636 D20 0.82062 0.00020 0.09633 0.15633 0.25269 1.07331 D21 -2.32320 0.00013 0.10286 0.14682 0.24970 -2.07350 D22 -1.30205 0.00072 0.09825 0.16480 0.26305 -1.03900 D23 1.83731 0.00064 0.10479 0.15529 0.26006 2.09738 D24 2.93397 0.00085 0.09875 0.16589 0.26463 -3.08459 D25 -0.20985 0.00077 0.10529 0.15638 0.26165 0.05179 D26 0.01617 -0.00035 -0.00241 -0.01061 -0.01303 0.00315 D27 -3.13164 -0.00005 -0.00725 0.00254 -0.00472 -3.13636 D28 -3.12771 -0.00042 0.00426 -0.02039 -0.01612 3.13935 D29 0.00766 -0.00013 -0.00058 -0.00724 -0.00781 -0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.597946 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207551 1.998504 0.002891 2 1 0 0.808514 1.185109 -0.368191 3 6 0 -1.280927 1.777983 -0.036544 4 1 0 -1.791550 2.673712 0.303080 5 1 0 -1.596218 1.600974 -1.062278 6 6 0 -1.725125 0.574891 0.834584 7 1 0 -1.269152 0.668950 1.817494 8 1 0 -2.800471 0.614287 0.977733 9 6 0 -1.343946 -0.748025 0.226021 10 1 0 -0.287610 -0.911813 0.092617 11 6 0 0.801450 3.086757 0.441486 12 1 0 1.870070 3.192762 0.442511 13 1 0 0.249946 3.928377 0.820318 14 6 0 -2.189555 -1.687863 -0.135953 15 1 0 -3.253057 -1.577237 -0.023173 16 1 0 -1.861532 -2.617363 -0.562119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077251 0.000000 3 C 1.505241 2.197101 0.000000 4 H 2.131297 3.070322 1.085547 0.000000 5 H 2.132181 2.537210 1.087598 1.747319 0.000000 6 C 2.540399 2.870255 1.550357 2.166093 2.160451 7 H 2.690939 3.059467 2.160451 2.566207 3.044458 8 H 3.451749 3.893857 2.166093 2.390463 2.566207 9 C 3.162333 2.953503 2.540399 3.451749 2.690939 10 H 2.953503 2.410584 2.870255 3.893857 3.059467 11 C 1.315058 2.066856 2.505533 2.629336 3.196509 12 H 2.093678 2.411391 3.487101 3.700853 4.100406 13 H 2.096281 3.041393 2.775244 2.451413 3.517001 14 C 4.399398 4.158885 3.584352 4.401648 3.467936 15 H 4.976184 4.924018 3.891912 4.506996 3.731740 16 H 5.089849 4.650327 4.464571 5.361804 4.256162 6 7 8 9 10 6 C 0.000000 7 H 1.087598 0.000000 8 H 1.085547 1.747319 0.000000 9 C 1.505241 2.132181 2.131297 0.000000 10 H 2.197101 2.537210 3.070322 1.077251 0.000000 11 C 3.584352 3.467936 4.401648 4.399398 4.158885 12 H 4.464571 4.256162 5.361804 5.089849 4.650327 13 H 3.891912 3.731740 4.506996 4.976184 4.924018 14 C 2.505533 3.196509 2.629336 1.315058 2.066856 15 H 2.775244 3.517001 2.451413 2.096281 3.041393 16 H 3.487101 4.100406 3.700853 2.093678 2.411391 11 12 13 14 15 11 C 0.000000 12 H 1.073865 0.000000 13 H 1.075171 1.818974 0.000000 14 C 5.663616 6.374612 6.197401 0.000000 15 H 6.197401 7.015424 6.579840 1.075171 0.000000 16 H 6.374612 6.977942 7.015424 1.073865 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.180923 1.570781 -0.442935 2 1 0 -0.287202 1.170574 -1.437423 3 6 0 -0.476181 0.611680 0.678983 4 1 0 -0.396047 1.127708 1.630669 5 1 0 -1.500534 0.256087 0.594565 6 6 0 0.476181 -0.611680 0.678983 7 1 0 1.500534 -0.256087 0.594565 8 1 0 0.396047 -1.127708 1.630669 9 6 0 0.180923 -1.570781 -0.442935 10 1 0 0.287202 -1.170574 -1.437423 11 6 0 0.180923 2.826023 -0.291892 12 1 0 0.375136 3.468745 -1.129970 13 1 0 0.299796 3.276232 0.677218 14 6 0 -0.180923 -2.826023 -0.291892 15 1 0 -0.299796 -3.276232 0.677218 16 1 0 -0.375136 -3.468745 -1.129970 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742263 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549620757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999057 0.000000 0.000000 -0.043427 Ang= -4.98 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.690939091 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002805706 -0.002409001 -0.002066019 2 1 -0.000008942 0.000845160 0.000055329 3 6 -0.002897001 0.003378713 -0.002131120 4 1 0.001024334 -0.000358049 0.000982943 5 1 0.000111926 -0.000839304 0.001200137 6 6 -0.002991219 0.000093123 0.003923509 7 1 0.000223382 0.000641598 -0.001302206 8 1 0.000275710 -0.000408488 -0.001378680 9 6 0.003935880 -0.001566001 0.000013862 10 1 -0.000718830 -0.000416049 0.000166207 11 6 0.000639662 0.002684917 0.001626430 12 1 -0.000152975 -0.001118278 -0.000094592 13 1 -0.000877898 -0.000605509 -0.000512645 14 6 -0.002637165 -0.001507141 -0.001018385 15 1 0.000371308 0.000904207 0.000666852 16 1 0.000896120 0.000680102 -0.000131624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935880 RMS 0.001584539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264490 RMS 0.000815190 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F 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=-1.17880526D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930927 RMS(Int)= 0.00492629 Iteration 2 RMS(Cart)= 0.00967411 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 ClnCor: largest displacement from symmetrization is 5.82D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R2 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R3 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R4 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R5 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R6 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R7 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R8 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R9 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R10 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R11 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R12 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R13 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A2 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A3 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 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 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A7 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 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 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A11 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A12 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A13 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A14 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A15 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A16 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A17 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A18 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A19 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A20 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A21 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 -3.08459 -0.00029 0.06975 0.05900 0.12874 -2.95585 D2 -1.03900 0.00047 0.06933 0.07109 0.14042 -0.89858 D3 1.07331 0.00004 0.06660 0.06857 0.13517 1.20848 D4 0.05179 -0.00007 0.06896 0.08341 0.15237 0.20416 D5 2.09738 0.00069 0.06854 0.09550 0.16405 2.26143 D6 -2.07350 0.00026 0.06581 0.09299 0.15880 -1.91470 D7 -0.00015 -0.00018 -0.00206 -0.00038 -0.00244 -0.00259 D8 3.13935 -0.00012 -0.00425 0.00532 0.00106 3.14042 D9 -3.13636 -0.00041 -0.00124 -0.02561 -0.02685 3.11998 D10 0.00315 -0.00035 -0.00343 -0.01991 -0.02334 -0.02019 D11 0.85636 0.00011 -0.00262 0.06595 0.06333 0.91969 D12 2.88928 0.00040 -0.00265 0.07072 0.06807 2.95735 D13 -1.26481 0.00009 -0.00041 0.06394 0.06353 -1.20128 D14 -1.27274 0.00042 -0.00485 0.07272 0.06787 -1.20486 D15 0.76019 0.00071 -0.00489 0.07750 0.07261 0.83280 D16 2.88928 0.00040 -0.00265 0.07072 0.06807 2.95735 D17 2.97752 0.00012 -0.00482 0.06795 0.06314 3.04066 D18 -1.27274 0.00042 -0.00485 0.07272 0.06787 -1.20486 D19 0.85636 0.00011 -0.00262 0.06595 0.06333 0.91969 D20 1.07331 0.00004 0.06660 0.06857 0.13517 1.20848 D21 -2.07350 0.00026 0.06581 0.09299 0.15880 -1.91470 D22 -1.03900 0.00047 0.06933 0.07109 0.14042 -0.89858 D23 2.09738 0.00069 0.06854 0.09550 0.16405 2.26143 D24 -3.08459 -0.00029 0.06975 0.05900 0.12874 -2.95585 D25 0.05179 -0.00007 0.06896 0.08341 0.15237 0.20416 D26 0.00315 -0.00035 -0.00343 -0.01991 -0.02334 -0.02019 D27 -3.13636 -0.00041 -0.00124 -0.02561 -0.02685 3.11998 D28 3.13935 -0.00012 -0.00425 0.00532 0.00106 3.14042 D29 -0.00015 -0.00018 -0.00206 -0.00038 -0.00244 -0.00259 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.422362 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171229 1.990321 -0.088533 2 1 0 0.740708 1.220934 -0.581560 3 6 0 -1.321250 1.781354 -0.055553 4 1 0 -1.807975 2.688195 0.289033 5 1 0 -1.685640 1.575085 -1.058147 6 6 0 -1.735519 0.601423 0.869032 7 1 0 -1.284449 0.756584 1.845240 8 1 0 -2.812773 0.616742 1.000525 9 6 0 -1.312717 -0.736839 0.318996 10 1 0 -0.253102 -0.928006 0.316122 11 6 0 0.800519 3.012385 0.448904 12 1 0 1.869671 3.103870 0.413866 13 1 0 0.276031 3.805506 0.950594 14 6 0 -2.132160 -1.646784 -0.160558 15 1 0 -3.197388 -1.502571 -0.178335 16 1 0 -1.776799 -2.578196 -0.559146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076726 0.000000 3 C 1.507398 2.200551 0.000000 4 H 2.132330 3.067014 1.085358 0.000000 5 H 2.135541 2.497944 1.086518 1.751820 0.000000 6 C 2.545910 2.935935 1.555221 2.167086 2.159751 7 H 2.716723 3.194721 2.159751 2.535149 3.043116 8 H 3.460785 3.936403 2.167086 2.409721 2.535149 9 C 3.131386 2.976648 2.545910 3.460785 2.716723 10 H 2.976648 2.532081 2.935935 3.936403 3.194721 11 C 1.315088 2.067541 2.504359 2.633419 3.243149 12 H 2.092152 2.410576 3.485882 3.703168 4.140561 13 H 2.094198 3.040301 2.767820 2.455428 3.585802 14 C 4.305731 4.080983 3.524306 4.370271 3.374238 15 H 4.853446 4.805067 3.784063 4.439755 3.539974 16 H 4.988752 4.557602 4.412121 5.334347 4.184144 6 7 8 9 10 6 C 0.000000 7 H 1.086518 0.000000 8 H 1.085358 1.751820 0.000000 9 C 1.507398 2.135541 2.132330 0.000000 10 H 2.200551 2.497944 3.067014 1.076726 0.000000 11 C 3.524306 3.374238 4.370271 4.305731 4.080983 12 H 4.412121 4.184144 5.334347 4.988752 4.557602 13 H 3.784063 3.539974 4.439755 4.853446 4.805067 14 C 2.504359 3.243149 2.633419 1.315088 2.067541 15 H 2.767820 3.585802 2.455428 2.094198 3.040301 16 H 3.485882 4.140561 3.703168 2.092152 2.410576 11 12 13 14 15 11 C 0.000000 12 H 1.073631 0.000000 13 H 1.075092 1.822103 0.000000 14 C 5.538944 6.238055 6.063127 0.000000 15 H 6.063127 6.873506 6.443198 1.075092 0.000000 16 H 6.238055 6.821244 6.873506 1.073631 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.248215 1.545893 -0.439793 2 1 0 -0.492444 1.166344 -1.417358 3 6 0 -0.492656 0.601638 0.709502 4 1 0 -0.395489 1.138103 1.647993 5 1 0 -1.506408 0.214180 0.657488 6 6 0 0.492656 -0.601638 0.709502 7 1 0 1.506408 -0.214180 0.657488 8 1 0 0.395489 -1.138103 1.647993 9 6 0 0.248215 -1.545893 -0.439793 10 1 0 0.492444 -1.166344 -1.417358 11 6 0 0.248215 2.758326 -0.325689 12 1 0 0.421000 3.384539 -1.180491 13 1 0 0.506543 3.181527 0.628245 14 6 0 -0.248215 -2.758326 -0.325689 15 1 0 -0.506543 -3.181527 0.628245 16 1 0 -0.421000 -3.384539 -1.180491 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732314 1.6166172 1.5273459 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119629324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005682 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.001402216 -0.003216483 -0.000810333 2 1 -0.000144254 0.000411678 0.000015529 3 6 -0.002056939 0.001494104 -0.001543743 4 1 0.000611588 -0.000449118 0.000736616 5 1 0.000026200 -0.000121315 0.000867518 6 6 -0.001370055 0.000526534 0.002586929 7 1 -0.000257183 0.000257508 -0.000797206 8 1 0.000294005 -0.000084842 -0.001012281 9 6 0.003520865 0.000313716 -0.000688265 10 1 -0.000399677 -0.000090963 0.000150045 11 6 0.000424620 0.002037343 0.001380784 12 1 -0.000119499 -0.000308981 -0.000400726 13 1 -0.000395648 -0.000238831 -0.000314028 14 6 -0.002086699 -0.001057341 -0.000874843 15 1 0.000174535 0.000369204 0.000381336 16 1 0.000375923 0.000157787 0.000322670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520865 RMS 0.001131226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520416 RMS 0.000545387 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208184D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098039 RMS(Int)= 0.00052542 Iteration 2 RMS(Cart)= 0.00077376 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R2 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R3 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R4 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R5 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R6 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R7 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R8 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R9 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R10 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R11 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R12 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R13 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A2 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A3 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 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 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A7 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 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 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A11 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A12 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A13 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A14 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A15 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A16 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A17 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A18 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A19 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A20 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A21 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 -2.95585 -0.00029 -0.03480 0.02968 -0.00512 -2.96096 D2 -0.89858 0.00038 -0.02981 0.03375 0.00394 -0.89464 D3 1.20848 0.00006 -0.02853 0.03241 0.00388 1.21236 D4 0.20416 -0.00051 -0.02477 0.00137 -0.02340 0.18076 D5 2.26143 0.00017 -0.01978 0.00544 -0.01434 2.24708 D6 -1.91470 -0.00015 -0.01850 0.00410 -0.01440 -1.92910 D7 -0.00259 0.00006 0.00155 -0.00323 -0.00168 -0.00427 D8 3.14042 -0.00027 0.00554 -0.02215 -0.01661 3.12381 D9 3.11998 0.00028 -0.00881 0.02602 0.01721 3.13719 D10 -0.02019 -0.00005 -0.00482 0.00709 0.00227 -0.01792 D11 0.91969 0.00015 0.02749 0.04074 0.06823 0.98792 D12 2.95735 0.00041 0.02935 0.04466 0.07402 3.03137 D13 -1.20128 0.00027 0.02491 0.03985 0.06478 -1.13650 D14 -1.20486 0.00028 0.03194 0.04554 0.07747 -1.12739 D15 0.83280 0.00054 0.03380 0.04946 0.08326 0.91605 D16 2.95735 0.00041 0.02935 0.04466 0.07402 3.03137 D17 3.04066 0.00003 0.03008 0.04163 0.07169 3.11235 D18 -1.20486 0.00028 0.03194 0.04554 0.07747 -1.12739 D19 0.91969 0.00015 0.02749 0.04074 0.06823 0.98792 D20 1.20848 0.00006 -0.02853 0.03241 0.00388 1.21236 D21 -1.91470 -0.00015 -0.01850 0.00410 -0.01440 -1.92910 D22 -0.89858 0.00038 -0.02981 0.03375 0.00394 -0.89464 D23 2.26143 0.00017 -0.01978 0.00544 -0.01434 2.24708 D24 -2.95585 -0.00029 -0.03480 0.02968 -0.00512 -2.96096 D25 0.20416 -0.00051 -0.02477 0.00137 -0.02340 0.18076 D26 -0.02019 -0.00005 -0.00482 0.00709 0.00227 -0.01792 D27 3.11998 0.00028 -0.00881 0.02602 0.01721 3.13719 D28 3.14042 -0.00027 0.00554 -0.02215 -0.01661 3.12381 D29 -0.00259 0.00006 0.00155 -0.00323 -0.00168 -0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.115906 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162690 1.973397 -0.097138 2 1 0 0.710720 1.207348 -0.616258 3 6 0 -1.336764 1.798084 -0.041711 4 1 0 -1.790582 2.707101 0.337807 5 1 0 -1.726970 1.620212 -1.038445 6 6 0 -1.761096 0.608922 0.867698 7 1 0 -1.345784 0.771991 1.856790 8 1 0 -2.842110 0.604879 0.955387 9 6 0 -1.298542 -0.723238 0.325884 10 1 0 -0.238965 -0.905073 0.355645 11 6 0 0.813393 2.983739 0.440423 12 1 0 1.881958 3.065555 0.379713 13 1 0 0.302600 3.778055 0.953517 14 6 0 -2.100120 -1.644621 -0.165750 15 1 0 -3.165824 -1.509397 -0.198954 16 1 0 -1.726219 -2.576950 -0.544130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075478 0.000000 3 C 1.510685 2.207093 0.000000 4 H 2.131378 3.068551 1.084572 0.000000 5 H 2.140471 2.508192 1.085070 1.754834 0.000000 6 C 2.548264 2.944505 1.556016 2.164257 2.158066 7 H 2.745305 3.245721 2.158066 2.499960 3.040915 8 H 3.465469 3.931365 2.164257 2.430319 2.499960 9 C 3.096125 2.941416 2.548264 3.465469 2.745305 10 H 2.941416 2.511737 2.944505 3.931365 3.245721 11 C 1.316502 2.069464 2.502280 2.620638 3.240324 12 H 2.091908 2.411782 3.484860 3.690230 4.138182 13 H 2.092903 3.039620 2.756498 2.430526 3.569784 14 C 4.267912 4.029579 3.528500 4.391681 3.399995 15 H 4.818633 4.752098 3.782805 4.467466 3.545348 16 H 4.947063 4.501642 4.420974 5.357531 4.226169 6 7 8 9 10 6 C 0.000000 7 H 1.085070 0.000000 8 H 1.084572 1.754834 0.000000 9 C 1.510685 2.140471 2.131378 0.000000 10 H 2.207093 2.508192 3.068551 1.075478 0.000000 11 C 3.528500 3.399995 4.391681 4.267912 4.029579 12 H 4.420974 4.226169 5.357531 4.947063 4.501642 13 H 3.782805 3.545348 4.467466 4.818633 4.752098 14 C 2.502280 3.240324 2.620638 1.316502 2.069464 15 H 2.756498 3.569784 2.430526 2.092903 3.039620 16 H 3.484860 4.138182 3.690230 2.091908 2.411782 11 12 13 14 15 11 C 0.000000 12 H 1.073411 0.000000 13 H 1.074761 1.825179 0.000000 14 C 5.502520 6.191949 6.035830 0.000000 15 H 6.035830 6.837042 6.427698 1.074761 0.000000 16 H 6.191949 6.760938 6.837042 1.073411 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.252610 1.527313 -0.441941 2 1 0 -0.527794 1.139578 -1.406611 3 6 0 -0.483716 0.609357 0.735393 4 1 0 -0.345164 1.165107 1.656394 5 1 0 -1.502146 0.235259 0.720328 6 6 0 0.483716 -0.609357 0.735393 7 1 0 1.502146 -0.235259 0.720328 8 1 0 0.345164 -1.165107 1.656394 9 6 0 0.252610 -1.527313 -0.441941 10 1 0 0.527794 -1.139578 -1.406611 11 6 0 0.252610 2.739638 -0.351406 12 1 0 0.403170 3.356341 -1.216981 13 1 0 0.525500 3.170596 0.594596 14 6 0 -0.252610 -2.739638 -0.351406 15 1 0 -0.525500 -3.170596 0.594596 16 1 0 -0.403170 -3.356341 -1.216981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579477 1.6388303 1.5389169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394559051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000827 Ang= 0.09 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000486969 0.000421103 -0.000661854 2 1 -0.000054613 -0.000425357 0.000184251 3 6 0.000342294 -0.000331216 0.000698897 4 1 -0.000095959 -0.000002442 0.000002528 5 1 0.000195536 0.000090398 -0.000159387 6 6 0.000108775 0.000065255 -0.000836203 7 1 0.000069340 -0.000246576 0.000078758 8 1 -0.000036357 0.000080459 0.000037749 9 6 -0.000254245 0.000015934 0.000887482 10 1 0.000249155 0.000310650 -0.000243471 11 6 -0.000200888 0.000159750 -0.000589640 12 1 0.000026657 -0.000075292 0.000322773 13 1 0.000134315 -0.000132009 0.000315279 14 6 0.000040378 -0.000065110 0.000638499 15 1 0.000027009 0.000036889 -0.000364387 16 1 -0.000064430 0.000097564 -0.000311275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887482 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567440 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F 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=-1.07286984D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76699 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002880 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 8.95D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R2 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R3 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R4 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R5 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R6 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R7 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R8 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R9 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R10 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R11 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R12 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R13 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A2 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A3 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 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 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A7 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 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 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A11 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A12 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A13 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A14 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A15 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A16 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A17 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A18 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A19 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A20 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A21 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 -2.96096 -0.00010 -0.01045 0.00579 -0.00466 -2.96562 D2 -0.89464 -0.00015 -0.00948 0.00446 -0.00502 -0.89966 D3 1.21236 -0.00012 -0.00906 0.00358 -0.00548 1.20688 D4 0.18076 0.00017 0.00001 0.00677 0.00678 0.18755 D5 2.24708 0.00011 0.00098 0.00544 0.00642 2.25350 D6 -1.92910 0.00015 0.00140 0.00457 0.00597 -1.92313 D7 -0.00427 -0.00014 0.00106 -0.00064 0.00042 -0.00385 D8 3.12381 0.00044 0.00673 0.00704 0.01377 3.13758 D9 3.13719 -0.00041 -0.00974 -0.00165 -0.01138 3.12580 D10 -0.01792 0.00016 -0.00407 0.00602 0.00196 -0.01596 D11 0.98792 0.00010 0.00102 0.02346 0.02449 1.01241 D12 3.03137 0.00017 0.00084 0.02434 0.02519 3.05656 D13 -1.13650 0.00034 0.00052 0.02586 0.02640 -1.11011 D14 -1.12739 -0.00008 0.00134 0.02194 0.02328 -1.10412 D15 0.91605 -0.00001 0.00116 0.02282 0.02398 0.94003 D16 3.03137 0.00017 0.00084 0.02434 0.02519 3.05656 D17 3.11235 -0.00015 0.00152 0.02106 0.02257 3.13492 D18 -1.12739 -0.00008 0.00134 0.02194 0.02328 -1.10412 D19 0.98792 0.00010 0.00102 0.02346 0.02449 1.01241 D20 1.21236 -0.00012 -0.00906 0.00358 -0.00548 1.20688 D21 -1.92910 0.00015 0.00140 0.00457 0.00597 -1.92313 D22 -0.89464 -0.00015 -0.00948 0.00446 -0.00502 -0.89966 D23 2.24708 0.00011 0.00098 0.00544 0.00642 2.25350 D24 -2.96096 -0.00010 -0.01045 0.00579 -0.00466 -2.96562 D25 0.18076 0.00017 0.00001 0.00677 0.00678 0.18755 D26 -0.01792 0.00016 -0.00407 0.00602 0.00196 -0.01596 D27 3.13719 -0.00041 -0.00974 -0.00165 -0.01138 3.12580 D28 3.12381 0.00044 0.00673 0.00704 0.01377 3.13758 D29 -0.00427 -0.00014 0.00106 -0.00064 0.00042 -0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.055289 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 0.152797 1.967998 -0.107745 2 1 0 0.689246 1.196637 -0.631155 3 6 0 -1.346552 1.804037 -0.038177 4 1 0 -1.790440 2.714914 0.348729 5 1 0 -1.745968 1.632976 -1.032509 6 6 0 -1.771267 0.614737 0.870239 7 1 0 -1.366126 0.782423 1.862829 8 1 0 -2.853068 0.603443 0.947757 9 6 0 -1.293483 -0.714989 0.337963 10 1 0 -0.232243 -0.885664 0.375032 11 6 0 0.817164 2.967564 0.432873 12 1 0 1.886581 3.036648 0.370737 13 1 0 0.318753 3.759931 0.960898 14 6 0 -2.082220 -1.641224 -0.164797 15 1 0 -3.147828 -1.511408 -0.216730 16 1 0 -1.696961 -2.568019 -0.545467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075516 0.000000 3 C 1.509890 2.205682 0.000000 4 H 2.131295 3.068254 1.084634 0.000000 5 H 2.138395 2.506341 1.085123 1.755103 0.000000 6 C 2.547506 2.940564 1.555646 2.164044 2.158217 7 H 2.756062 3.258233 2.158217 2.491398 3.041496 8 H 3.465735 3.923371 2.164044 2.438509 2.491398 9 C 3.080390 2.919712 2.547506 3.465735 2.756062 10 H 2.919712 2.489484 2.940564 3.923371 3.258233 11 C 1.316352 2.069952 2.501470 2.621166 3.240080 12 H 2.092120 2.413097 3.484205 3.691135 4.139421 13 H 2.092979 3.040128 2.756250 2.432181 3.572210 14 C 4.245590 3.993991 3.525203 4.395996 3.403876 15 H 4.797110 4.714700 3.777387 4.474824 3.538058 16 H 4.918197 4.458022 4.415315 5.358891 4.229417 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084634 1.755103 0.000000 9 C 1.509890 2.138395 2.131295 0.000000 10 H 2.205682 2.506341 3.068254 1.075516 0.000000 11 C 3.525203 3.403876 4.395996 4.245590 3.993991 12 H 4.415315 4.229417 5.358891 4.918197 4.458022 13 H 3.777387 3.538058 4.474824 4.797110 4.714700 14 C 2.501470 3.240080 2.621166 1.316352 2.069952 15 H 2.756250 3.572210 2.432181 2.092979 3.040128 16 H 3.484205 4.139421 3.691135 2.092120 2.413097 11 12 13 14 15 11 C 0.000000 12 H 1.073445 0.000000 13 H 1.074742 1.824695 0.000000 14 C 5.477642 6.157975 6.017004 0.000000 15 H 6.017004 6.809934 6.418022 1.074742 0.000000 16 H 6.157975 6.715169 6.809934 1.073445 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.258528 1.518342 -0.439448 2 1 0 -0.540939 1.121057 -1.398167 3 6 0 -0.480957 0.611301 0.746963 4 1 0 -0.331409 1.173350 1.662477 5 1 0 -1.501348 0.242135 0.743527 6 6 0 0.480957 -0.611301 0.746963 7 1 0 1.501348 -0.242135 0.743527 8 1 0 0.331409 -1.173350 1.662477 9 6 0 0.258528 -1.518342 -0.439448 10 1 0 0.540939 -1.121057 -1.398167 11 6 0 0.258528 2.726592 -0.364818 12 1 0 0.412000 3.332211 -1.237719 13 1 0 0.550314 3.161472 0.573697 14 6 0 -0.258528 -2.726592 -0.364818 15 1 0 -0.550314 -3.161472 0.573697 16 1 0 -0.412000 -3.332211 -1.237719 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875999 1.6529634 1.5487099 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291515128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001067 Ang= 0.12 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000094469 -0.000028463 0.000232974 2 1 -0.000016953 0.000022396 -0.000232889 3 6 0.000046603 -0.000140560 0.000154448 4 1 -0.000131837 -0.000059451 -0.000071329 5 1 0.000001057 -0.000011305 -0.000095912 6 6 0.000067908 0.000073042 -0.000189305 7 1 0.000050208 -0.000018922 0.000080306 8 1 0.000027595 0.000120914 0.000103060 9 6 -0.000111881 0.000150131 -0.000170161 10 1 0.000073515 -0.000055746 0.000215671 11 6 0.000126901 -0.000107044 0.000245412 12 1 -0.000018054 0.000069873 -0.000074986 13 1 0.000008945 0.000092611 -0.000099643 14 6 0.000033220 0.000012632 -0.000294153 15 1 -0.000030231 -0.000080061 0.000106123 16 1 -0.000032528 -0.000040049 0.000090384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294153 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178961 RMS 0.000077204 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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 TightC=F 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=-1.58662988D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82460 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535260 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 9.57D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R2 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R3 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R4 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R5 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R6 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R7 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R8 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R9 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R10 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R11 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R12 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R13 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A2 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A3 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 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 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A7 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 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 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A11 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A12 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A13 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A14 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A15 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A16 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A17 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A18 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A19 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A20 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A21 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 -2.96562 0.00008 0.02166 0.00330 0.02496 -2.94066 D2 -0.89966 0.00006 0.02224 0.00306 0.02530 -0.87436 D3 1.20688 0.00011 0.02149 0.00348 0.02497 1.23186 D4 0.18755 -0.00001 0.02009 0.00250 0.02259 0.21014 D5 2.25350 -0.00003 0.02067 0.00226 0.02293 2.27644 D6 -1.92313 0.00002 0.01992 0.00268 0.02261 -1.90053 D7 -0.00385 0.00004 -0.00067 -0.00005 -0.00072 -0.00456 D8 3.13758 -0.00016 -0.00362 -0.00090 -0.00452 3.13306 D9 3.12580 0.00014 0.00095 0.00077 0.00172 3.12752 D10 -0.01596 -0.00007 -0.00200 -0.00008 -0.00208 -0.01804 D11 1.01241 0.00002 -0.00128 0.00350 0.00222 1.01463 D12 3.05656 -0.00004 -0.00113 0.00279 0.00165 3.05821 D13 -1.11011 0.00002 -0.00116 0.00389 0.00272 -1.10739 D14 -1.10412 -0.00005 -0.00125 0.00240 0.00115 -1.10296 D15 0.94003 -0.00011 -0.00110 0.00168 0.00058 0.94062 D16 3.05656 -0.00004 -0.00113 0.00279 0.00165 3.05821 D17 3.13492 0.00002 -0.00140 0.00311 0.00172 3.13664 D18 -1.10412 -0.00005 -0.00125 0.00240 0.00115 -1.10296 D19 1.01241 0.00002 -0.00128 0.00350 0.00222 1.01463 D20 1.20688 0.00011 0.02149 0.00348 0.02497 1.23186 D21 -1.92313 0.00002 0.01992 0.00268 0.02261 -1.90053 D22 -0.89966 0.00006 0.02224 0.00306 0.02530 -0.87436 D23 2.25350 -0.00003 0.02067 0.00226 0.02293 2.27644 D24 -2.96562 0.00008 0.02166 0.00330 0.02496 -2.94066 D25 0.18755 -0.00001 0.02009 0.00250 0.02259 0.21014 D26 -0.01596 -0.00007 -0.00200 -0.00008 -0.00208 -0.01804 D27 3.12580 0.00014 0.00095 0.00077 0.00172 3.12752 D28 3.13758 -0.00016 -0.00362 -0.00090 -0.00452 3.13306 D29 -0.00385 0.00004 -0.00067 -0.00005 -0.00072 -0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.060933 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147724 1.968133 -0.117901 2 1 0 0.679452 1.206670 -0.660540 3 6 0 -1.350978 1.803236 -0.041287 4 1 0 -1.795208 2.715051 0.342974 5 1 0 -1.753971 1.626703 -1.033283 6 6 0 -1.771017 0.618001 0.874621 7 1 0 -1.363773 0.792027 1.865323 8 1 0 -2.852601 0.605842 0.954822 9 6 0 -1.291271 -0.713437 0.348990 10 1 0 -0.231842 -0.890158 0.407277 11 6 0 0.816748 2.957676 0.435550 12 1 0 1.885610 3.028011 0.365899 13 1 0 0.322652 3.742109 0.979298 14 6 0 -2.075418 -1.635101 -0.169417 15 1 0 -3.139498 -1.500795 -0.238852 16 1 0 -1.688222 -2.563963 -0.542994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075647 0.000000 3 C 1.509692 2.204997 0.000000 4 H 2.131966 3.066952 1.084621 0.000000 5 H 2.137977 2.497381 1.085184 1.755074 0.000000 6 C 2.547455 2.950940 1.555668 2.163528 2.158209 7 H 2.756996 3.275161 2.158209 2.490322 3.041522 8 H 3.465332 3.930112 2.163528 2.437458 2.490322 9 C 3.078883 2.930821 2.547455 3.465332 2.756996 10 H 2.930821 2.523366 2.950940 3.930112 3.275161 11 C 1.316471 2.070335 2.501828 2.624833 3.246160 12 H 2.092284 2.413645 3.484448 3.694170 4.143420 13 H 2.093188 3.040530 2.757147 2.438255 3.582986 14 C 4.234184 3.988254 3.516161 4.389178 3.389537 15 H 4.780578 4.700273 3.762241 4.463071 3.511702 16 H 4.908289 4.453916 4.408840 5.353913 4.219762 6 7 8 9 10 6 C 0.000000 7 H 1.085184 0.000000 8 H 1.084621 1.755074 0.000000 9 C 1.509692 2.137977 2.131966 0.000000 10 H 2.204997 2.497381 3.066952 1.075647 0.000000 11 C 3.516161 3.389537 4.389178 4.234184 3.988254 12 H 4.408840 4.219762 5.353913 4.908289 4.453916 13 H 3.762241 3.511702 4.463071 4.780578 4.700273 14 C 2.501828 3.246160 2.624833 1.316471 2.070335 15 H 2.757147 3.582986 2.438255 2.093188 3.040530 16 H 3.484448 4.143420 3.694170 2.092284 2.413645 11 12 13 14 15 11 C 0.000000 12 H 1.073437 0.000000 13 H 1.074768 1.824564 0.000000 14 C 5.461155 6.141736 5.998722 0.000000 15 H 5.998722 6.791725 6.399876 1.074768 0.000000 16 H 6.141736 6.698399 6.791725 1.073437 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.266935 1.516122 -0.437816 2 1 0 -0.571006 1.125076 -1.392615 3 6 0 -0.483773 0.609089 0.749384 4 1 0 -0.336063 1.171479 1.664973 5 1 0 -1.502477 0.235111 0.746833 6 6 0 0.483773 -0.609089 0.749384 7 1 0 1.502477 -0.235111 0.746833 8 1 0 0.336063 -1.171479 1.664973 9 6 0 0.266935 -1.516122 -0.437816 10 1 0 0.571006 -1.125076 -1.392615 11 6 0 0.266935 2.717499 -0.368734 12 1 0 0.413840 3.323533 -1.242466 13 1 0 0.576686 3.147545 0.566274 14 6 0 -0.266935 -2.717499 -0.368734 15 1 0 -0.576686 -3.147545 0.566274 16 1 0 -0.413840 -3.323533 -1.242466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830076 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022279985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000598 Ang= 0.07 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000126947 0.000039071 -0.000005801 2 1 0.000015460 -0.000070720 0.000041656 3 6 -0.000109801 -0.000081300 0.000148850 4 1 -0.000046643 -0.000007339 -0.000026247 5 1 0.000005716 0.000015761 0.000003737 6 6 -0.000039020 0.000169048 -0.000103548 7 1 -0.000012263 -0.000011901 -0.000001744 8 1 -0.000001021 0.000035443 0.000040756 9 6 0.000019792 -0.000125592 -0.000038867 10 1 0.000046301 0.000034304 -0.000060456 11 6 -0.000023971 -0.000046552 -0.000039895 12 1 -0.000005584 -0.000002944 -0.000008162 13 1 -0.000010795 0.000004908 0.000014800 14 6 0.000045662 0.000033762 0.000033292 15 1 -0.000014469 0.000009988 -0.000007110 16 1 0.000003691 0.000004061 0.000008739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169048 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 RMS 0.000051005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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 TightC=F 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=-4.49505945D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771716 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 4.91D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R2 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R3 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R4 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R5 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R6 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R7 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R8 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R9 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R10 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R11 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R12 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R13 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A2 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A3 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 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 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A7 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 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 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A11 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A12 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A13 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A14 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A15 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A16 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A17 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A18 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A19 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A20 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A21 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 -2.94066 -0.00003 -0.00968 0.00012 -0.00957 -2.95023 D2 -0.87436 -0.00001 -0.01014 0.00022 -0.00992 -0.88428 D3 1.23186 -0.00005 -0.00992 -0.00037 -0.01029 1.22157 D4 0.21014 -0.00001 -0.00967 0.00072 -0.00895 0.20119 D5 2.27644 0.00001 -0.01013 0.00083 -0.00930 2.26714 D6 -1.90053 -0.00003 -0.00990 0.00023 -0.00967 -1.91020 D7 -0.00456 0.00002 0.00027 0.00057 0.00084 -0.00372 D8 3.13306 0.00002 0.00093 -0.00033 0.00060 3.13365 D9 3.12752 -0.00001 0.00026 -0.00006 0.00020 3.12773 D10 -0.01804 0.00000 0.00092 -0.00095 -0.00004 -0.01808 D11 1.01463 0.00001 -0.00439 -0.00003 -0.00443 1.01020 D12 3.05821 0.00001 -0.00445 -0.00010 -0.00455 3.05366 D13 -1.10739 0.00005 -0.00459 0.00065 -0.00394 -1.11133 D14 -1.10296 -0.00003 -0.00425 -0.00079 -0.00504 -1.10800 D15 0.94062 -0.00002 -0.00430 -0.00086 -0.00516 0.93545 D16 3.05821 0.00001 -0.00445 -0.00010 -0.00455 3.05366 D17 3.13664 -0.00003 -0.00420 -0.00072 -0.00491 3.13173 D18 -1.10296 -0.00003 -0.00425 -0.00079 -0.00504 -1.10800 D19 1.01463 0.00001 -0.00439 -0.00003 -0.00443 1.01020 D20 1.23186 -0.00005 -0.00992 -0.00037 -0.01029 1.22157 D21 -1.90053 -0.00003 -0.00990 0.00023 -0.00967 -1.91020 D22 -0.87436 -0.00001 -0.01014 0.00022 -0.00992 -0.88428 D23 2.27644 0.00001 -0.01013 0.00083 -0.00930 2.26714 D24 -2.94066 -0.00003 -0.00968 0.00012 -0.00957 -2.95023 D25 0.21014 -0.00001 -0.00967 0.00072 -0.00895 0.20119 D26 -0.01804 0.00000 0.00092 -0.00095 -0.00004 -0.01808 D27 3.12752 -0.00001 0.00026 -0.00006 0.00020 3.12773 D28 3.13306 0.00002 0.00093 -0.00033 0.00060 3.13365 D29 -0.00456 0.00002 0.00027 0.00057 0.00084 -0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.029833 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150477 1.968458 -0.112442 2 1 0 0.685037 1.202707 -0.646264 3 6 0 -1.348550 1.802928 -0.040286 4 1 0 -1.794572 2.714151 0.343290 5 1 0 -1.748415 1.627300 -1.033734 6 6 0 -1.770244 0.616421 0.872646 7 1 0 -1.361912 0.787057 1.863516 8 1 0 -2.851750 0.605865 0.954053 9 6 0 -1.292775 -0.714498 0.343151 10 1 0 -0.232462 -0.889123 0.391490 11 6 0 0.816609 2.962971 0.435420 12 1 0 1.885659 3.033598 0.369112 13 1 0 0.319837 3.751475 0.970793 14 6 0 -2.079752 -1.637759 -0.167926 15 1 0 -3.144666 -1.505454 -0.227918 16 1 0 -1.694135 -2.566093 -0.544422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.509864 2.205209 0.000000 4 H 2.132361 3.067921 1.084617 0.000000 5 H 2.137980 2.500420 1.085207 1.754870 0.000000 6 C 2.547070 2.946051 1.555335 2.163627 2.157923 7 H 2.754530 3.265235 2.157923 2.492383 3.041290 8 H 3.465175 3.927607 2.163627 2.436294 2.492383 9 C 3.080389 2.926834 2.547070 3.465175 2.754530 10 H 2.926834 2.508881 2.946051 3.927607 3.265235 11 C 1.316412 2.070237 2.501981 2.624627 3.243729 12 H 2.092194 2.413431 3.484576 3.694160 4.141515 13 H 2.093139 3.040471 2.757287 2.437319 3.578814 14 C 4.240495 3.992631 3.519839 4.391103 3.394114 15 H 4.789506 4.709116 3.769168 4.467002 3.523209 16 H 4.914402 4.458103 4.411567 5.355287 4.222193 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.509864 2.137980 2.132361 0.000000 10 H 2.205209 2.500420 3.067921 1.075684 0.000000 11 C 3.519839 3.394114 4.391103 4.240495 3.992631 12 H 4.411567 4.222193 5.355287 4.914402 4.458103 13 H 3.769168 3.523209 4.467002 4.789506 4.709116 14 C 2.501981 3.243729 2.624627 1.316412 2.070237 15 H 2.757287 3.578814 2.437319 2.093139 3.040471 16 H 3.484576 4.141515 3.694160 2.092194 2.413431 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074777 1.824601 0.000000 14 C 5.469885 6.150973 6.008206 0.000000 15 H 6.008206 6.801736 6.408977 1.074777 0.000000 16 H 6.150973 6.708652 6.801736 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262877 1.517595 -0.438568 2 1 0 -0.556758 1.124118 -1.395598 3 6 0 -0.482956 0.609525 0.747460 4 1 0 -0.336848 1.170648 1.664078 5 1 0 -1.502106 0.236724 0.742379 6 6 0 0.482956 -0.609525 0.747460 7 1 0 1.502106 -0.236724 0.742379 8 1 0 0.336848 -1.170648 1.664078 9 6 0 0.262877 -1.517595 -0.438568 10 1 0 0.556758 -1.124118 -1.395598 11 6 0 0.262877 2.722280 -0.366054 12 1 0 0.412311 3.328889 -1.238950 13 1 0 0.562883 3.154665 0.571062 14 6 0 -0.262877 -2.722280 -0.366054 15 1 0 -0.562883 -3.154665 0.571062 16 1 0 -0.412311 -3.328889 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000382 Ang= -0.04 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5821002. 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. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000005949 -0.000012016 0.000050070 2 1 -0.000016202 0.000002710 -0.000013709 3 6 -0.000013868 -0.000046852 -0.000024069 4 1 0.000014173 0.000002658 0.000002227 5 1 -0.000006047 0.000011242 -0.000014300 6 6 0.000043144 0.000029590 0.000015158 7 1 -0.000005510 -0.000004428 0.000017818 8 1 0.000002390 -0.000012424 -0.000007269 9 6 -0.000009015 0.000013824 -0.000049137 10 1 -0.000002720 0.000008447 0.000019469 11 6 -0.000005047 0.000025365 -0.000028281 12 1 0.000000973 -0.000001852 0.000004973 13 1 0.000002462 -0.000005194 0.000011617 14 6 -0.000010774 -0.000016036 0.000033097 15 1 0.000000299 0.000003566 -0.000012457 16 1 -0.000000208 0.000001400 -0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050070 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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 TightC=F 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 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86425622D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R2 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R3 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R4 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R5 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R6 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R7 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R8 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R9 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R10 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R11 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R12 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R13 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A2 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A3 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 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 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A7 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 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 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A11 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A12 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A13 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A14 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A15 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A16 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A17 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A18 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A19 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A20 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A21 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 -2.95023 0.00001 0.00047 0.00009 0.00056 -2.94967 D2 -0.88428 0.00000 0.00051 -0.00002 0.00049 -0.88379 D3 1.22157 0.00001 0.00060 0.00012 0.00072 1.22229 D4 0.20119 0.00000 0.00040 -0.00040 0.00000 0.20119 D5 2.26714 -0.00001 0.00043 -0.00050 -0.00007 2.26707 D6 -1.91020 0.00000 0.00053 -0.00037 0.00016 -1.91004 D7 -0.00372 -0.00001 -0.00012 -0.00035 -0.00047 -0.00420 D8 3.13365 0.00001 0.00002 0.00007 0.00009 3.13374 D9 3.12773 0.00000 -0.00005 0.00015 0.00011 3.12783 D10 -0.01808 0.00002 0.00010 0.00057 0.00067 -0.01741 D11 1.01020 -0.00001 0.00030 0.00000 0.00030 1.01050 D12 3.05366 0.00000 0.00034 0.00001 0.00035 3.05400 D13 -1.11133 -0.00001 0.00016 -0.00003 0.00013 -1.11120 D14 -1.10800 0.00001 0.00047 0.00005 0.00052 -1.10748 D15 0.93545 0.00001 0.00051 0.00006 0.00057 0.93602 D16 3.05366 0.00000 0.00034 0.00001 0.00035 3.05400 D17 3.13173 0.00000 0.00044 0.00003 0.00047 3.13220 D18 -1.10800 0.00001 0.00047 0.00005 0.00052 -1.10748 D19 1.01020 -0.00001 0.00030 0.00000 0.00030 1.01050 D20 1.22157 0.00001 0.00060 0.00012 0.00072 1.22229 D21 -1.91020 0.00000 0.00053 -0.00037 0.00016 -1.91004 D22 -0.88428 0.00000 0.00051 -0.00002 0.00049 -0.88379 D23 2.26714 -0.00001 0.00043 -0.00050 -0.00007 2.26707 D24 -2.95023 0.00001 0.00047 0.00009 0.00056 -2.94967 D25 0.20119 0.00000 0.00040 -0.00040 0.00000 0.20119 D26 -0.01808 0.00002 0.00010 0.00057 0.00067 -0.01741 D27 3.12773 0.00000 -0.00005 0.00015 0.00011 3.12783 D28 3.13365 0.00001 0.00002 0.00007 0.00009 3.13374 D29 -0.00372 -0.00001 -0.00012 -0.00035 -0.00047 -0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0846 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5553 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5099 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0435 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5293 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.4248 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.4551 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.8658 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.3874 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.9502 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7737 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.2989 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.2989 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.7737 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.3874 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9502 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.8658 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.4551 -DE/DX = 0.0 ! ! A16 A(6,9,10) 116.0435 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.4248 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5293 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8674 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8481 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2841 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -169.0355 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -50.6654 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 69.9908 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 11.5273 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 129.8974 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) -109.4464 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -0.2134 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 179.5451 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 179.2055 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -1.036 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 57.8803 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 174.9616 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -63.6743 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -63.4838 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 53.5975 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 174.9616 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 179.4349 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -63.4838 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 57.8803 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 69.9908 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) -109.4464 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -50.6654 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 129.8974 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -169.0355 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 11.5273 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -1.036 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 179.2055 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.5451 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150477 1.968458 -0.112442 2 1 0 0.685037 1.202707 -0.646264 3 6 0 -1.348550 1.802928 -0.040286 4 1 0 -1.794572 2.714151 0.343290 5 1 0 -1.748415 1.627300 -1.033734 6 6 0 -1.770244 0.616421 0.872646 7 1 0 -1.361912 0.787057 1.863516 8 1 0 -2.851750 0.605865 0.954053 9 6 0 -1.292775 -0.714498 0.343151 10 1 0 -0.232462 -0.889123 0.391490 11 6 0 0.816609 2.962971 0.435420 12 1 0 1.885659 3.033598 0.369112 13 1 0 0.319837 3.751475 0.970793 14 6 0 -2.079752 -1.637759 -0.167926 15 1 0 -3.144666 -1.505454 -0.227918 16 1 0 -1.694135 -2.566093 -0.544422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.509864 2.205209 0.000000 4 H 2.132361 3.067921 1.084617 0.000000 5 H 2.137980 2.500420 1.085207 1.754870 0.000000 6 C 2.547070 2.946051 1.555335 2.163627 2.157923 7 H 2.754530 3.265235 2.157923 2.492383 3.041290 8 H 3.465175 3.927607 2.163627 2.436294 2.492383 9 C 3.080389 2.926834 2.547070 3.465175 2.754530 10 H 2.926834 2.508881 2.946051 3.927607 3.265235 11 C 1.316412 2.070237 2.501981 2.624627 3.243729 12 H 2.092194 2.413431 3.484576 3.694160 4.141515 13 H 2.093139 3.040471 2.757287 2.437319 3.578814 14 C 4.240495 3.992631 3.519839 4.391103 3.394114 15 H 4.789506 4.709116 3.769168 4.467002 3.523209 16 H 4.914402 4.458103 4.411567 5.355287 4.222193 6 7 8 9 10 6 C 0.000000 7 H 1.085207 0.000000 8 H 1.084617 1.754870 0.000000 9 C 1.509864 2.137980 2.132361 0.000000 10 H 2.205209 2.500420 3.067921 1.075684 0.000000 11 C 3.519839 3.394114 4.391103 4.240495 3.992631 12 H 4.411567 4.222193 5.355287 4.914402 4.458103 13 H 3.769168 3.523209 4.467002 4.789506 4.709116 14 C 2.501981 3.243729 2.624627 1.316412 2.070237 15 H 2.757287 3.578814 2.437319 2.093139 3.040471 16 H 3.484576 4.141515 3.694160 2.092194 2.413431 11 12 13 14 15 11 C 0.000000 12 H 1.073431 0.000000 13 H 1.074777 1.824601 0.000000 14 C 5.469885 6.150973 6.008206 0.000000 15 H 6.008206 6.801736 6.408977 1.074777 0.000000 16 H 6.150973 6.708652 6.801736 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262877 1.517595 -0.438568 2 1 0 -0.556758 1.124118 -1.395598 3 6 0 -0.482956 0.609525 0.747460 4 1 0 -0.336848 1.170648 1.664078 5 1 0 -1.502106 0.236724 0.742379 6 6 0 0.482956 -0.609525 0.747460 7 1 0 1.502106 -0.236724 0.742379 8 1 0 0.336848 -1.170648 1.664078 9 6 0 0.262877 -1.517595 -0.438568 10 1 0 0.556758 -1.124118 -1.395598 11 6 0 0.262877 2.722280 -0.366054 12 1 0 0.412311 3.328889 -1.238950 13 1 0 0.562883 3.154665 0.571062 14 6 0 -0.262877 -2.722280 -0.366054 15 1 0 -0.562883 -3.154665 0.571062 16 1 0 -0.412311 -3.328889 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292893 0.398319 0.269589 -0.050720 -0.046037 -0.089710 2 H 0.398319 0.454064 -0.038307 0.002158 -0.000701 -0.000602 3 C 0.269589 -0.038307 5.452898 0.391622 0.382209 0.249710 4 H -0.050720 0.002158 0.391622 0.496368 -0.022052 -0.039380 5 H -0.046037 -0.000701 0.382209 -0.022052 0.503058 -0.048045 6 C -0.089710 -0.000602 0.249710 -0.039380 -0.048045 5.452898 7 H -0.000136 0.000242 -0.048045 -0.000589 0.003404 0.382209 8 H 0.003775 -0.000032 -0.039380 -0.002240 -0.000589 0.391622 9 C 0.000248 0.001725 -0.089710 0.003775 -0.000136 0.269589 10 H 0.001725 0.000279 -0.000602 -0.000032 0.000242 -0.038307 11 C 0.541304 -0.041790 -0.081029 0.001131 0.001476 0.000612 12 H -0.051311 -0.001997 0.002588 0.000060 -0.000060 -0.000067 13 H -0.054866 0.002280 -0.001877 0.002309 0.000056 0.000052 14 C 0.000114 0.000110 0.000612 -0.000035 0.001360 -0.081029 15 H 0.000000 0.000000 0.000052 -0.000002 0.000085 -0.001877 16 H 0.000002 -0.000002 -0.000067 0.000001 -0.000012 0.002588 7 8 9 10 11 12 1 C -0.000136 0.003775 0.000248 0.001725 0.541304 -0.051311 2 H 0.000242 -0.000032 0.001725 0.000279 -0.041790 -0.001997 3 C -0.048045 -0.039380 -0.089710 -0.000602 -0.081029 0.002588 4 H -0.000589 -0.002240 0.003775 -0.000032 0.001131 0.000060 5 H 0.003404 -0.000589 -0.000136 0.000242 0.001476 -0.000060 6 C 0.382209 0.391622 0.269589 -0.038307 0.000612 -0.000067 7 H 0.503058 -0.022052 -0.046037 -0.000701 0.001360 -0.000012 8 H -0.022052 0.496368 -0.050720 0.002158 -0.000035 0.000001 9 C -0.046037 -0.050720 5.292893 0.398319 0.000114 0.000002 10 H -0.000701 0.002158 0.398319 0.454064 0.000110 -0.000002 11 C 0.001360 -0.000035 0.000114 0.000110 5.196566 0.396487 12 H -0.000012 0.000001 0.000002 -0.000002 0.396487 0.466163 13 H 0.000085 -0.000002 0.000000 0.000000 0.399740 -0.021691 14 C 0.001476 0.001131 0.541304 -0.041790 0.000000 0.000000 15 H 0.000056 0.002309 -0.054866 0.002280 0.000000 0.000000 16 H -0.000060 0.000060 -0.051311 -0.001997 0.000000 0.000000 13 14 15 16 1 C -0.054866 0.000114 0.000000 0.000002 2 H 0.002280 0.000110 0.000000 -0.000002 3 C -0.001877 0.000612 0.000052 -0.000067 4 H 0.002309 -0.000035 -0.000002 0.000001 5 H 0.000056 0.001360 0.000085 -0.000012 6 C 0.000052 -0.081029 -0.001877 0.002588 7 H 0.000085 0.001476 0.000056 -0.000060 8 H -0.000002 0.001131 0.002309 0.000060 9 C 0.000000 0.541304 -0.054866 -0.051311 10 H 0.000000 -0.041790 0.002280 -0.001997 11 C 0.399740 0.000000 0.000000 0.000000 12 H -0.021691 0.000000 0.000000 0.000000 13 H 0.469885 0.000000 0.000000 0.000000 14 C 0.000000 5.196566 0.399740 0.396487 15 H 0.000000 0.399740 0.469885 -0.021691 16 H 0.000000 0.396487 -0.021691 0.466163 Mulliken charges: 1 1 C -0.215188 2 H 0.224255 3 C -0.450262 4 H 0.217626 5 H 0.225743 6 C -0.450262 7 H 0.225743 8 H 0.217626 9 C -0.215188 10 H 0.224255 11 C -0.416044 12 H 0.209840 13 H 0.204029 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009067 3 C -0.006892 6 C -0.006892 9 C 0.009067 11 C -0.002175 14 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4216 YY= -38.9438 ZZ= -36.5637 XY= 2.2391 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4452 YY= 0.0325 ZZ= 2.4127 XY= 2.2391 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= 1.3297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5174 XYZ= 0.6979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6412 YYYY= -857.5316 ZZZZ= -147.2624 XXXY= -8.5540 XXXZ= 0.0000 YYYX= 27.5242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7919 XXZZ= -42.6691 YYZZ= -156.4206 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8074 N-N= 2.164644066632D+02 E-N=-9.711157291328D+02 KE= 2.312814771697D+02 Symmetry A KE= 1.167039137684D+02 Symmetry B KE= 1.145775634013D+02 1\1\GINC-CX1-29-9-3\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\Optimisation\\0,1\C,0.1504767397,1.968 457971,-0.1124418897\H,0.6850365544,1.2027067038,-0.6462640172\C,-1.34 854997,1.8029275723,-0.0402861686\H,-1.7945718036,2.7141512759,0.34328 95708\H,-1.748414991,1.6272996063,-1.0337336073\C,-1.7702438635,0.6164 213278,0.8726455087\H,-1.3619121274,0.787057115,1.8635156578\H,-2.8517 501329,0.6058649317,0.9540532088\C,-1.292775168,-0.7144982976,0.343151 0017\H,-0.2324615634,-0.8891227562,0.3914896041\C,0.8166090457,2.96297 09855,0.4354200774\H,1.8856593338,3.0335984526,0.3691118179\H,0.319836 6702,3.7514747105,0.9707932456\C,-2.0797517552,-1.6377586175,-0.167925 6589\H,-3.1446658063,-1.505454466,-0.227917507\H,-1.6941351534,-2.5660 926685,-0.5444217003\\Version=ES64L-G09RevD.01\State=1-A\HF=-231.69153 03\RMSD=6.993e-09\RMSF=1.866e-05\Dipole=-0.0419868,0.0247564,0.0127809 \Quadrupole=1.5287425,0.0002111,-1.5289536,-0.4924407,0.0831345,1.8564 141\PG=C02 [X(C6H10)]\\@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 1 minutes 10.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:10:15 2013.