Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73932/Gau-7577.inp -scrdir=/home/scan-user-1/run/73932/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7578. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3973249.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=3/1; 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; --------------------------------- 1,5-hexadiene gauche optimisation --------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -4.46875 2.5974 1.48397 H -4.84518 2.20765 2.40663 H -5.14793 2.92212 0.7236 C -3.13176 2.67974 1.27842 H -2.45257 2.35502 2.03879 C -2.58997 3.24068 -0.04952 H -2.46782 2.44179 -0.75076 H -3.28063 3.95743 -0.44216 C -1.22998 3.91985 0.19693 H -1.29068 4.95119 -0.08156 H -0.47786 3.43555 -0.39016 C -0.8651 3.81169 1.68916 H -1.20727 2.97691 2.26445 C -0.11062 4.7738 2.2737 H 0.23155 5.60858 1.69842 H 0.1429 4.69865 3.31052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -120.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 120.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 0.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 120.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 0.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -120.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 0.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -120.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 120.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 -4.468746 2.597396 1.483969 2 1 0 -4.845180 2.207652 2.406627 3 1 0 -5.147932 2.922121 0.723602 4 6 0 -3.131758 2.679744 1.278422 5 1 0 -2.452572 2.355019 2.038790 6 6 0 -2.589975 3.240683 -0.049516 7 1 0 -2.467816 2.441790 -0.750763 8 1 0 -3.280633 3.957428 -0.442158 9 6 0 -1.229977 3.919853 0.196929 10 1 0 -1.290680 4.951192 -0.081559 11 1 0 -0.477863 3.435554 -0.390165 12 6 0 -0.865096 3.811694 1.689163 13 1 0 -1.207269 2.976912 2.264451 14 6 0 -0.110623 4.773802 2.273703 15 1 0 0.231550 5.608584 1.698415 16 1 0 0.142899 4.698652 3.310515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 2.640315 3.691219 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.253391 5.133473 4.432133 3.224684 3.547673 11 H 4.487988 5.329469 4.828420 3.224684 3.311623 12 C 3.808270 4.350721 4.479547 2.566667 2.182709 13 H 3.374969 3.721071 4.231554 2.182709 1.410125 14 C 4.934942 5.386912 5.586235 3.808270 3.374969 15 H 5.586235 6.151511 6.091484 4.479547 4.231554 16 H 5.386912 5.648276 6.151511 4.350721 3.721071 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 2.148263 2.851417 2.253333 1.070000 0.000000 11 H 2.148263 2.253333 2.851417 1.070000 1.747303 12 C 2.514809 3.224684 3.224684 1.540000 2.148263 13 H 2.708485 3.311623 3.547673 2.272510 3.067328 14 C 3.727598 4.487988 4.253391 2.509019 2.640315 15 H 4.077159 4.828420 4.432133 2.691159 2.432624 16 H 4.569911 5.329469 5.133473 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449649 -0.659745 -2.467471 2 1 0 1.347851 -1.119006 -2.824138 3 1 0 -0.448554 -0.720860 -3.045742 4 6 0 0.449649 -0.000666 -1.283333 5 1 0 1.347851 0.060449 -0.705062 6 6 0 -0.843091 0.660327 -0.770000 7 1 0 -0.894460 1.667824 -1.126667 8 1 0 -1.689925 0.112092 -1.126667 9 6 0 -0.843091 0.660327 0.770000 10 1 0 -1.689925 0.112092 1.126667 11 1 0 -0.894460 1.667824 1.126667 12 6 0 0.449649 -0.000666 1.283333 13 1 0 1.347851 0.060449 0.705062 14 6 0 0.449649 -0.659745 2.467471 15 1 0 -0.448554 -0.720860 3.045742 16 1 0 1.347851 -1.119006 2.824138 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0212159 2.0214421 1.6650940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8296392321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.648049439 A.U. after 11 cycles Convg = 0.7320D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17386 -11.17340 -11.16556 -11.16516 -11.15782 Alpha occ. eigenvalues -- -11.15779 -1.10028 -1.03370 -0.97358 -0.85482 Alpha occ. eigenvalues -- -0.81011 -0.72412 -0.65860 -0.62348 -0.60683 Alpha occ. eigenvalues -- -0.60574 -0.53848 -0.53795 -0.50038 -0.48226 Alpha occ. eigenvalues -- -0.44990 -0.36063 -0.34116 Alpha virt. eigenvalues -- 0.15496 0.21228 0.26240 0.28968 0.30731 Alpha virt. eigenvalues -- 0.30934 0.33303 0.35036 0.35895 0.37955 Alpha virt. eigenvalues -- 0.42319 0.45821 0.46272 0.49898 0.53822 Alpha virt. eigenvalues -- 0.59679 0.63153 0.87251 0.93249 0.95675 Alpha virt. eigenvalues -- 0.98017 1.00270 1.00899 1.03437 1.04174 Alpha virt. eigenvalues -- 1.07465 1.08093 1.10743 1.10984 1.14090 Alpha virt. eigenvalues -- 1.20849 1.21929 1.29255 1.32471 1.34301 Alpha virt. eigenvalues -- 1.35786 1.37069 1.41200 1.42416 1.43672 Alpha virt. eigenvalues -- 1.45113 1.50743 1.60473 1.66331 1.73243 Alpha virt. eigenvalues -- 1.79001 1.81133 1.99884 2.13282 2.13370 Alpha virt. eigenvalues -- 2.72203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205581 0.395034 0.401305 0.542558 -0.038035 -0.083674 2 H 0.395034 0.465162 -0.018945 -0.051959 -0.000579 0.002577 3 H 0.401305 -0.018945 0.465311 -0.055788 0.001942 -0.001343 4 C 0.542558 -0.051959 -0.055788 5.344901 0.401884 0.281303 5 H -0.038035 -0.000579 0.001942 0.401884 0.451724 -0.032602 6 C -0.083674 0.002577 -0.001343 0.281303 -0.032602 5.469873 7 H -0.001412 -0.000059 0.000226 -0.047841 0.000715 0.388220 8 H -0.000875 0.000063 0.001559 -0.044962 0.001575 0.395456 9 C 0.003781 -0.000079 0.000027 -0.073864 -0.003765 0.199744 10 H -0.000069 0.000001 -0.000005 0.003105 0.000055 -0.040903 11 H -0.000065 0.000001 -0.000001 0.003083 0.000204 -0.045546 12 C 0.000771 0.000023 -0.000029 -0.057382 -0.017074 -0.073864 13 H 0.000793 -0.000034 -0.000011 -0.017074 0.001598 -0.003765 14 C -0.000078 0.000000 0.000000 0.000771 0.000793 0.003781 15 H 0.000000 0.000000 0.000000 -0.000029 -0.000011 0.000027 16 H 0.000000 0.000000 0.000000 0.000023 -0.000034 -0.000079 7 8 9 10 11 12 1 C -0.001412 -0.000875 0.003781 -0.000069 -0.000065 0.000771 2 H -0.000059 0.000063 -0.000079 0.000001 0.000001 0.000023 3 H 0.000226 0.001559 0.000027 -0.000005 -0.000001 -0.000029 4 C -0.047841 -0.044962 -0.073864 0.003105 0.003083 -0.057382 5 H 0.000715 0.001575 -0.003765 0.000055 0.000204 -0.017074 6 C 0.388220 0.395456 0.199744 -0.040903 -0.045546 -0.073864 7 H 0.491755 -0.021034 -0.045546 0.001911 -0.004344 0.003083 8 H -0.021034 0.475361 -0.040903 -0.004443 0.001911 0.003105 9 C -0.045546 -0.040903 5.469873 0.395456 0.388220 0.281303 10 H 0.001911 -0.004443 0.395456 0.475361 -0.021034 -0.044962 11 H -0.004344 0.001911 0.388220 -0.021034 0.491755 -0.047841 12 C 0.003083 0.003105 0.281303 -0.044962 -0.047841 5.344901 13 H 0.000204 0.000055 -0.032602 0.001575 0.000715 0.401884 14 C -0.000065 -0.000069 -0.083674 -0.000875 -0.001412 0.542558 15 H -0.000001 -0.000005 -0.001343 0.001559 0.000226 -0.055788 16 H 0.000001 0.000001 0.002577 0.000063 -0.000059 -0.051959 13 14 15 16 1 C 0.000793 -0.000078 0.000000 0.000000 2 H -0.000034 0.000000 0.000000 0.000000 3 H -0.000011 0.000000 0.000000 0.000000 4 C -0.017074 0.000771 -0.000029 0.000023 5 H 0.001598 0.000793 -0.000011 -0.000034 6 C -0.003765 0.003781 0.000027 -0.000079 7 H 0.000204 -0.000065 -0.000001 0.000001 8 H 0.000055 -0.000069 -0.000005 0.000001 9 C -0.032602 -0.083674 -0.001343 0.002577 10 H 0.001575 -0.000875 0.001559 0.000063 11 H 0.000715 -0.001412 0.000226 -0.000059 12 C 0.401884 0.542558 -0.055788 -0.051959 13 H 0.451724 -0.038035 0.001942 -0.000579 14 C -0.038035 5.205581 0.401305 0.395034 15 H 0.001942 0.401305 0.465311 -0.018945 16 H -0.000579 0.395034 -0.018945 0.465162 Mulliken atomic charges: 1 1 C -0.425616 2 H 0.208793 3 H 0.205752 4 C -0.228730 5 H 0.231609 6 C -0.459203 7 H 0.234188 8 H 0.233206 9 C -0.459203 10 H 0.233206 11 H 0.234188 12 C -0.228730 13 H 0.231609 14 C -0.425616 15 H 0.205752 16 H 0.208793 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011070 4 C 0.002879 6 C 0.008191 9 C 0.008191 12 C 0.002879 14 C -0.011070 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 760.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2891 Y= 0.2870 Z= 0.0000 Tot= 0.4074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2600 YY= -40.7968 ZZ= -39.9571 XY= -1.1332 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7446 YY= -1.7922 ZZ= -0.9524 XY= -1.1332 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2421 YYY= 5.5370 ZZZ= 0.0000 XYY= -0.7890 XXY= -2.8597 XXZ= 0.0000 XZZ= -4.5214 YZZ= -8.7990 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.0428 YYYY= -135.9426 ZZZZ= -743.5404 XXXY= 37.6384 XXXZ= 0.0000 YYYX= 36.5395 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.1508 XXZZ= -144.7824 YYZZ= -148.7760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3876 N-N= 2.188296392321D+02 E-N=-9.758177818520D+02 KE= 2.312536430166D+02 Symmetry A' KE= 1.159778329714D+02 Symmetry A" KE= 1.152758100453D+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 0.053910634 0.001102841 -0.002176750 2 1 -0.005747510 -0.000920488 -0.000135928 3 1 -0.005514588 0.000942720 0.002050694 4 6 -0.075817908 -0.007347714 -0.014566566 5 1 -0.022636431 -0.010337003 -0.011374381 6 6 0.003791229 -0.008744968 0.025460679 7 1 -0.001995229 -0.007651971 -0.007154814 8 1 -0.008359995 0.001809689 -0.003404942 9 6 -0.002506862 -0.011890176 0.024319404 10 1 0.004232558 0.008098292 -0.001123050 11 1 0.009099636 -0.002111299 -0.005144318 12 6 0.052282389 0.056624375 0.008646441 13 1 0.023938410 0.012922037 -0.002934572 14 6 -0.030422164 -0.041012168 -0.017458665 15 1 0.001773035 0.004582090 0.003371282 16 1 0.003972798 0.003933742 0.001625485 ------------------------------------------------------------------- Cartesian Forces: Max 0.075817908 RMS 0.021097452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.139359177 RMS 0.031264101 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=-1.70088754D-01 EMin= 2.36824036D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.27285308 RMS(Int)= 0.01290966 Iteration 2 RMS(Cart)= 0.02620757 RMS(Int)= 0.00077298 Iteration 3 RMS(Cart)= 0.00047052 RMS(Int)= 0.00075890 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00075890 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00224 0.00000 0.00199 0.00199 2.02400 R2 2.02201 0.00233 0.00000 0.00207 0.00207 2.02408 R3 2.56096 -0.04218 0.00000 -0.02866 -0.02866 2.53230 R4 2.02201 -0.01931 0.00000 -0.01716 -0.01716 2.00484 R5 2.91018 0.00307 0.00000 0.00325 0.00325 2.91343 R6 2.02201 0.01017 0.00000 0.00904 0.00904 2.03105 R7 2.02201 0.00786 0.00000 0.00698 0.00698 2.02899 R8 2.91018 0.07062 0.00000 0.07477 0.07477 2.98495 R9 2.02201 0.00786 0.00000 0.00698 0.00698 2.02899 R10 2.02201 0.01017 0.00000 0.00904 0.00904 2.03105 R11 2.91018 0.00307 0.00000 0.00325 0.00325 2.91343 R12 2.02201 -0.01931 0.00000 -0.01716 -0.01716 2.00484 R13 2.56096 -0.04218 0.00000 -0.02866 -0.02866 2.53230 R14 2.02201 0.00233 0.00000 0.00207 0.00207 2.02408 R15 2.02201 0.00224 0.00000 0.00199 0.00199 2.02400 A1 2.09440 -0.00709 0.00000 -0.01036 -0.01036 2.08404 A2 2.09440 0.00361 0.00000 0.00527 0.00527 2.09967 A3 2.09440 0.00348 0.00000 0.00508 0.00508 2.09948 A4 2.09440 -0.01434 0.00000 -0.02076 -0.02078 2.07362 A5 2.09440 0.00165 0.00000 0.00204 0.00202 2.09641 A6 2.09440 0.01269 0.00000 0.01872 0.01869 2.11309 A7 1.91063 -0.04251 0.00000 -0.04936 -0.05096 1.85968 A8 1.91063 -0.04353 0.00000 -0.05398 -0.05385 1.85679 A9 1.91063 0.13936 0.00000 0.17697 0.17740 2.08804 A10 1.91063 0.01662 0.00000 0.00491 0.00186 1.91250 A11 1.91063 -0.03070 0.00000 -0.03101 -0.03143 1.87920 A12 1.91063 -0.03923 0.00000 -0.04754 -0.04683 1.86380 A13 1.91063 -0.03923 0.00000 -0.04754 -0.04683 1.86380 A14 1.91063 -0.03070 0.00000 -0.03101 -0.03143 1.87920 A15 1.91063 0.13936 0.00000 0.17697 0.17740 2.08804 A16 1.91063 0.01662 0.00000 0.00491 0.00186 1.91250 A17 1.91063 -0.04353 0.00000 -0.05398 -0.05385 1.85679 A18 1.91063 -0.04251 0.00000 -0.04936 -0.05096 1.85968 A19 2.09440 0.01269 0.00000 0.01872 0.01869 2.11309 A20 2.09440 0.00165 0.00000 0.00204 0.00202 2.09641 A21 2.09440 -0.01434 0.00000 -0.02076 -0.02078 2.07362 A22 2.09440 0.00348 0.00000 0.00508 0.00508 2.09948 A23 2.09440 0.00361 0.00000 0.00527 0.00527 2.09967 A24 2.09440 -0.00709 0.00000 -0.01036 -0.01036 2.08404 D1 0.00000 0.00157 0.00000 0.00432 0.00424 0.00424 D2 3.14159 -0.00318 0.00000 -0.00826 -0.00818 3.13341 D3 3.14159 0.00093 0.00000 0.00276 0.00267 -3.13892 D4 0.00000 -0.00382 0.00000 -0.00983 -0.00974 -0.00974 D5 -1.57080 0.01542 0.00000 0.02487 0.02374 -1.54706 D6 0.52360 -0.01692 0.00000 -0.03239 -0.03112 0.49248 D7 2.61799 -0.00628 0.00000 -0.01530 -0.01527 2.60272 D8 1.57080 0.01066 0.00000 0.01229 0.01104 1.58183 D9 -2.61799 -0.02168 0.00000 -0.04498 -0.04382 -2.66181 D10 -0.52360 -0.01104 0.00000 -0.02789 -0.02797 -0.55157 D11 -2.09440 -0.00801 0.00000 -0.01315 -0.01234 -2.10673 D12 2.09440 0.01447 0.00000 0.02893 0.02938 2.12377 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09440 -0.02248 0.00000 -0.04209 -0.04171 2.05268 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.09440 -0.01447 0.00000 -0.02893 -0.02938 -2.12377 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09440 0.02248 0.00000 0.04209 0.04171 -2.05268 D19 2.09440 0.00801 0.00000 0.01315 0.01234 2.10673 D20 0.52360 0.01104 0.00000 0.02789 0.02797 0.55157 D21 -2.61799 0.00628 0.00000 0.01530 0.01527 -2.60272 D22 2.61799 0.02168 0.00000 0.04498 0.04382 2.66181 D23 -0.52360 0.01692 0.00000 0.03239 0.03112 -0.49248 D24 -1.57080 -0.01066 0.00000 -0.01229 -0.01104 -1.58183 D25 1.57080 -0.01542 0.00000 -0.02487 -0.02374 1.54706 D26 0.00000 0.00382 0.00000 0.00983 0.00974 0.00974 D27 -3.14159 0.00318 0.00000 0.00826 0.00818 -3.13341 D28 -3.14159 -0.00093 0.00000 -0.00276 -0.00267 3.13892 D29 0.00000 -0.00157 0.00000 -0.00432 -0.00424 -0.00424 Item Value Threshold Converged? Maximum Force 0.139359 0.000450 NO RMS Force 0.031264 0.000300 NO Maximum Displacement 0.846432 0.001800 NO RMS Displacement 0.287167 0.001200 NO Predicted change in Energy=-7.108530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.700135 2.489236 1.297555 2 1 0 -5.211145 2.005140 2.104820 3 1 0 -5.269119 2.940894 0.510468 4 6 0 -3.360976 2.531092 1.273297 5 1 0 -2.820780 2.073988 2.063733 6 6 0 -2.629629 3.219632 0.103705 7 1 0 -2.487319 2.469357 -0.652600 8 1 0 -3.293610 3.979290 -0.263543 9 6 0 -1.234691 3.916252 0.356481 10 1 0 -1.350931 4.949445 0.088489 11 1 0 -0.516164 3.453734 -0.295407 12 6 0 -0.619543 3.900138 1.770070 13 1 0 -0.789294 3.088493 2.431858 14 6 0 0.155846 4.914267 2.177506 15 1 0 0.345007 5.744536 1.527802 16 1 0 0.590812 4.902582 3.156190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071053 0.000000 3 H 1.071095 1.849583 0.000000 4 C 1.340033 2.095515 2.095437 0.000000 5 H 2.071578 2.391709 3.026305 1.060918 0.000000 6 C 2.499151 3.484778 2.685156 1.541720 2.278322 7 H 2.949585 3.903599 3.051800 2.115694 2.765136 8 H 2.575966 3.630888 2.362201 2.112744 3.044660 9 C 3.864104 4.745653 4.153510 2.698204 2.970576 10 H 4.328007 5.256974 4.423183 3.360429 3.785539 11 H 4.579673 5.468305 4.847991 3.377137 3.574982 12 C 4.343403 4.978542 4.911751 3.104275 2.875153 13 H 4.115875 4.564358 4.876716 2.875153 2.300363 14 C 5.498694 6.105152 6.008615 4.343403 4.115875 15 H 6.008615 6.722117 6.357184 4.911751 4.876716 16 H 6.105152 6.569874 6.722117 4.978542 4.564358 6 7 8 9 10 6 C 0.000000 7 H 1.074784 0.000000 8 H 1.073695 1.755382 0.000000 9 C 1.579565 2.163522 2.151175 0.000000 10 H 2.151175 2.826912 2.199803 1.073695 0.000000 11 H 2.163522 2.232048 2.826912 1.074784 1.755382 12 C 2.698204 3.377137 3.360429 1.541720 2.112744 13 H 2.970576 3.574982 3.785539 2.278322 3.044660 14 C 3.864104 4.579673 4.328007 2.499151 2.575966 15 H 4.153510 4.847991 4.423183 2.685156 2.362201 16 H 4.745653 5.468305 5.256974 3.484778 3.630888 11 12 13 14 15 11 H 0.000000 12 C 2.115694 0.000000 13 H 2.765136 1.060918 0.000000 14 C 2.949585 1.340033 2.071578 0.000000 15 H 3.051800 2.095437 3.026305 1.071095 0.000000 16 H 3.903599 2.095515 2.391709 1.071053 1.849583 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153560 -0.639828 -2.749347 2 1 0 0.206472 -1.494624 -3.284937 3 1 0 -0.929112 -0.038570 -3.178592 4 6 0 0.360343 -0.326330 -1.552137 5 1 0 1.129398 -0.936684 -1.150181 6 6 0 -0.153560 0.911256 -0.789783 7 1 0 0.444994 1.742196 -1.116024 8 1 0 -1.171095 1.057096 -1.099901 9 6 0 -0.153560 0.911256 0.789783 10 1 0 -1.171095 1.057096 1.099901 11 1 0 0.444994 1.742196 1.116024 12 6 0 0.360343 -0.326330 1.552137 13 1 0 1.129398 -0.936684 1.150181 14 6 0 -0.153560 -0.639828 2.749347 15 1 0 -0.929112 -0.038570 3.178592 16 1 0 0.206472 -1.494624 3.284937 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6016873 1.6083044 1.4341433 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4650599586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.671849260 A.U. after 13 cycles Convg = 0.3263D-08 -V/T = 2.0024 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 0.035735959 -0.000602849 0.003460616 2 1 -0.004475020 -0.000658262 -0.001613666 3 1 -0.005038189 0.000339366 0.001329950 4 6 -0.030825582 0.014740177 -0.013469868 5 1 0.009012582 -0.003757237 0.004122037 6 6 0.005594456 -0.005929469 0.021575456 7 1 -0.000333905 -0.002120668 -0.007700016 8 1 -0.004562521 0.000539721 -0.006778930 9 6 -0.004611241 -0.011026099 0.019726085 10 1 0.004049671 0.004840569 -0.005218318 11 1 0.004015188 0.000051228 -0.006911919 12 6 0.009581189 0.034918940 -0.006147772 13 1 -0.003283525 -0.009897798 0.001893864 14 6 -0.020513008 -0.028693056 -0.006732238 15 1 0.002180049 0.003944086 0.002637964 16 1 0.003473897 0.003311353 -0.000173246 ------------------------------------------------------------------- Cartesian Forces: Max 0.035735959 RMS 0.012013720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026119351 RMS 0.006995943 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= -2.38D-02 DEPred=-7.11D-02 R= 3.35D-01 Trust test= 3.35D-01 RLast= 3.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01188 0.01193 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03363 Eigenvalues --- 0.03385 0.05228 0.05454 0.10223 0.10252 Eigenvalues --- 0.13410 0.13416 0.15948 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.21869 0.22000 Eigenvalues --- 0.22211 0.27938 0.28404 0.28519 0.36822 Eigenvalues --- 0.37086 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52347 Eigenvalues --- 0.53930 0.90282 RFO step: Lambda=-5.55918578D-03 EMin= 2.36824036D-03 Quartic linear search produced a step of -0.22066. Iteration 1 RMS(Cart)= 0.08234099 RMS(Int)= 0.00208014 Iteration 2 RMS(Cart)= 0.00344721 RMS(Int)= 0.00013061 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00013057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013057 ClnCor: largest displacement from symmetrization is 1.18D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02400 0.00122 -0.00044 0.00335 0.00292 2.02691 R2 2.02408 0.00184 -0.00046 0.00468 0.00422 2.02830 R3 2.53230 -0.02612 0.00632 -0.05066 -0.04433 2.48796 R4 2.00484 0.00928 0.00379 0.01181 0.01560 2.02045 R5 2.91343 -0.01127 -0.00072 -0.02892 -0.02964 2.88379 R6 2.03105 0.00685 -0.00200 0.01798 0.01598 2.04703 R7 2.02899 0.00552 -0.00154 0.01436 0.01281 2.04180 R8 2.98495 -0.00578 -0.01650 0.01351 -0.00298 2.98196 R9 2.02899 0.00552 -0.00154 0.01436 0.01281 2.04180 R10 2.03105 0.00685 -0.00200 0.01798 0.01598 2.04703 R11 2.91343 -0.01127 -0.00072 -0.02892 -0.02964 2.88379 R12 2.00484 0.00928 0.00379 0.01181 0.01560 2.02045 R13 2.53230 -0.02612 0.00632 -0.05066 -0.04433 2.48796 R14 2.02408 0.00184 -0.00046 0.00468 0.00422 2.02830 R15 2.02400 0.00122 -0.00044 0.00335 0.00292 2.02691 A1 2.08404 -0.00623 0.00229 -0.03202 -0.02974 2.05430 A2 2.09967 0.00280 -0.00116 0.01455 0.01338 2.11305 A3 2.09948 0.00343 -0.00112 0.01747 0.01634 2.11582 A4 2.07362 -0.00028 0.00458 -0.00029 0.00430 2.07792 A5 2.09641 0.01055 -0.00044 0.03711 0.03667 2.13308 A6 2.11309 -0.01027 -0.00412 -0.03687 -0.04099 2.07209 A7 1.85968 0.00603 0.01124 -0.00184 0.00952 1.86919 A8 1.85679 0.00467 0.01188 0.00186 0.01393 1.87071 A9 2.08804 -0.01590 -0.03915 0.00297 -0.03624 2.05180 A10 1.91250 -0.00472 -0.00041 -0.00669 -0.00653 1.90597 A11 1.87920 0.00404 0.00694 -0.00760 -0.00069 1.87851 A12 1.86380 0.00588 0.01033 0.01033 0.02069 1.88449 A13 1.86380 0.00588 0.01033 0.01033 0.02069 1.88449 A14 1.87920 0.00404 0.00694 -0.00760 -0.00069 1.87851 A15 2.08804 -0.01590 -0.03915 0.00297 -0.03624 2.05180 A16 1.91250 -0.00472 -0.00041 -0.00669 -0.00653 1.90597 A17 1.85679 0.00467 0.01188 0.00186 0.01393 1.87071 A18 1.85968 0.00603 0.01124 -0.00184 0.00952 1.86919 A19 2.11309 -0.01027 -0.00412 -0.03687 -0.04099 2.07209 A20 2.09641 0.01055 -0.00044 0.03711 0.03667 2.13308 A21 2.07362 -0.00028 0.00458 -0.00029 0.00430 2.07792 A22 2.09948 0.00343 -0.00112 0.01747 0.01634 2.11582 A23 2.09967 0.00280 -0.00116 0.01455 0.01338 2.11305 A24 2.08404 -0.00623 0.00229 -0.03202 -0.02974 2.05430 D1 0.00424 -0.00076 -0.00093 -0.02302 -0.02392 -0.01968 D2 3.13341 -0.00153 0.00180 -0.02837 -0.02660 3.10682 D3 -3.13892 -0.00054 -0.00059 -0.01615 -0.01671 3.12755 D4 -0.00974 -0.00130 0.00215 -0.02151 -0.01939 -0.02913 D5 -1.54706 -0.00054 -0.00524 0.00244 -0.00260 -1.54966 D6 0.49248 -0.00082 0.00687 -0.00522 0.00141 0.49389 D7 2.60272 0.00011 0.00337 0.01219 0.01554 2.61826 D8 1.58183 -0.00125 -0.00244 -0.00275 -0.00495 1.57689 D9 -2.66181 -0.00153 0.00967 -0.01042 -0.00094 -2.66275 D10 -0.55157 -0.00060 0.00617 0.00700 0.01319 -0.53838 D11 -2.10673 -0.00026 0.00272 -0.01323 -0.01051 -2.11725 D12 2.12377 0.00016 -0.00648 -0.00692 -0.01334 2.11043 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.05268 -0.00042 0.00920 -0.00630 0.00283 2.05551 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.12377 -0.00016 0.00648 0.00692 0.01334 -2.11043 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05268 0.00042 -0.00920 0.00630 -0.00283 -2.05551 D19 2.10673 0.00026 -0.00272 0.01323 0.01051 2.11725 D20 0.55157 0.00060 -0.00617 -0.00700 -0.01319 0.53838 D21 -2.60272 -0.00011 -0.00337 -0.01219 -0.01554 -2.61826 D22 2.66181 0.00153 -0.00967 0.01042 0.00094 2.66275 D23 -0.49248 0.00082 -0.00687 0.00522 -0.00141 -0.49389 D24 -1.58183 0.00125 0.00244 0.00275 0.00495 -1.57689 D25 1.54706 0.00054 0.00524 -0.00244 0.00260 1.54966 D26 0.00974 0.00130 -0.00215 0.02151 0.01939 0.02913 D27 -3.13341 0.00153 -0.00180 0.02837 0.02660 -3.10682 D28 3.13892 0.00054 0.00059 0.01615 0.01671 -3.12755 D29 -0.00424 0.00076 0.00093 0.02302 0.02392 0.01968 Item Value Threshold Converged? Maximum Force 0.026119 0.000450 NO RMS Force 0.006996 0.000300 NO Maximum Displacement 0.255068 0.001800 NO RMS Displacement 0.083698 0.001200 NO Predicted change in Energy=-2.849633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.634626 2.507228 1.350400 2 1 0 -5.104708 2.025718 2.185645 3 1 0 -5.269736 2.914622 0.587051 4 6 0 -3.323516 2.589252 1.263067 5 1 0 -2.724272 2.182964 2.049813 6 6 0 -2.626331 3.228642 0.065610 7 1 0 -2.474488 2.447232 -0.669071 8 1 0 -3.300865 3.969866 -0.338149 9 6 0 -1.232787 3.924565 0.318134 10 1 0 -1.318442 4.959869 0.021086 11 1 0 -0.501457 3.432545 -0.311539 12 6 0 -0.682924 3.907938 1.741567 13 1 0 -0.924270 3.081868 2.375990 14 6 0 0.090223 4.866774 2.206588 15 1 0 0.344171 5.718154 1.604344 16 1 0 0.492355 4.820839 3.199887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072596 0.000000 3 H 1.073329 1.836543 0.000000 4 C 1.316574 2.083595 2.085818 0.000000 5 H 2.060044 2.389488 3.025621 1.069174 0.000000 6 C 2.490859 3.476195 2.712582 1.526037 2.245016 7 H 2.957712 3.904502 3.099952 2.115225 2.743093 8 H 2.601812 3.661024 2.417847 2.114355 3.037735 9 C 3.827130 4.699467 4.170042 2.654638 2.873397 10 H 4.333544 5.256460 4.485095 3.344049 3.715278 11 H 4.549873 5.422639 4.879773 3.339842 3.475390 12 C 4.210813 4.826192 4.833055 2.990087 2.690288 13 H 3.892145 4.315987 4.702270 2.690288 2.038240 14 C 5.350207 5.921093 5.929836 4.210813 3.892145 15 H 5.929836 6.607743 6.356935 4.833055 4.702270 16 H 5.921093 6.337863 6.607743 4.826192 4.315987 6 7 8 9 10 6 C 0.000000 7 H 1.083243 0.000000 8 H 1.080476 1.763752 0.000000 9 C 1.577986 2.167696 2.170185 0.000000 10 H 2.170185 2.850632 2.244807 1.080476 0.000000 11 H 2.167696 2.234171 2.850632 1.083243 1.763752 12 C 2.654638 3.339842 3.344049 1.526037 2.114355 13 H 2.873397 3.475390 3.715278 2.245016 3.037735 14 C 3.827130 4.549873 4.333544 2.490859 2.601812 15 H 4.170042 4.879773 4.485095 2.712582 2.417847 16 H 4.699467 5.422639 5.256460 3.476195 3.661024 11 12 13 14 15 11 H 0.000000 12 C 2.115225 0.000000 13 H 2.743093 1.069174 0.000000 14 C 2.957712 1.316574 2.060044 0.000000 15 H 3.099952 2.085818 3.025621 1.073329 0.000000 16 H 3.904502 2.083595 2.389488 1.072596 1.836543 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140532 -0.678141 -2.675104 2 1 0 0.220942 -1.559012 -3.168931 3 1 0 -0.888020 -0.095113 -3.178468 4 6 0 0.322373 -0.322412 -1.495043 5 1 0 1.057411 -0.935885 -1.019120 6 6 0 -0.140532 0.948808 -0.788993 7 1 0 0.510168 1.750281 -1.117086 8 1 0 -1.148355 1.150203 -1.122403 9 6 0 -0.140532 0.948808 0.788993 10 1 0 -1.148355 1.150203 1.122403 11 1 0 0.510168 1.750281 1.117086 12 6 0 0.322373 -0.322412 1.495043 13 1 0 1.057411 -0.935885 1.019120 14 6 0 -0.140532 -0.678141 2.675104 15 1 0 -0.888020 -0.095113 3.178468 16 1 0 0.220942 -1.559012 3.168931 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2550337 1.6985726 1.4870238 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5903178278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.676412233 A.U. after 11 cycles Convg = 0.6832D-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 0.003381136 -0.000754028 0.001950525 2 1 -0.002436256 0.000289966 -0.000632191 3 1 -0.002613954 -0.000150281 0.000865859 4 6 -0.001470656 0.006772762 -0.004405116 5 1 0.002165010 -0.003037743 -0.000551164 6 6 0.004689587 -0.002070627 0.010917166 7 1 -0.001566083 0.001378849 -0.003186656 8 1 -0.000805507 -0.001758078 -0.004715009 9 6 -0.004097978 -0.006459055 0.009324775 10 1 0.003153039 0.000218783 -0.003997682 11 1 0.000703329 0.002512172 -0.002775416 12 6 -0.003207240 0.005905528 -0.004719801 13 1 0.001310070 -0.003464692 -0.000706087 14 6 -0.001856678 -0.003369743 0.001001382 15 1 0.001335580 0.001822079 0.001581553 16 1 0.001316600 0.002164107 0.000047863 ------------------------------------------------------------------- Cartesian Forces: Max 0.010917166 RMS 0.003520359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004408819 RMS 0.001771819 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= -4.56D-03 DEPred=-2.85D-03 R= 1.60D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7738D-01 Trust test= 1.60D+00 RLast= 1.59D-01 DXMaxT set to 4.77D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01219 0.01225 Eigenvalues --- 0.02681 0.02681 0.02681 0.02739 0.03545 Eigenvalues --- 0.03553 0.05253 0.05490 0.09917 0.09949 Eigenvalues --- 0.13222 0.13270 0.14708 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16092 0.20732 0.22000 Eigenvalues --- 0.22153 0.27825 0.28352 0.28519 0.36699 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37489 0.51552 Eigenvalues --- 0.53930 0.74669 RFO step: Lambda=-4.20909680D-03 EMin= 2.36824036D-03 Quartic linear search produced a step of 0.15241. Iteration 1 RMS(Cart)= 0.16288607 RMS(Int)= 0.00989988 Iteration 2 RMS(Cart)= 0.01453745 RMS(Int)= 0.00017550 Iteration 3 RMS(Cart)= 0.00013534 RMS(Int)= 0.00013051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013051 ClnCor: largest displacement from symmetrization is 3.03D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02691 0.00045 0.00044 0.00077 0.00121 2.02813 R2 2.02830 0.00087 0.00064 0.00192 0.00256 2.03086 R3 2.48796 0.00185 -0.00676 0.01252 0.00576 2.49373 R4 2.02045 0.00196 0.00238 0.00599 0.00836 2.02881 R5 2.88379 -0.00304 -0.00452 -0.00861 -0.01312 2.87067 R6 2.04703 0.00095 0.00244 -0.00019 0.00224 2.04928 R7 2.04180 0.00106 0.00195 0.00080 0.00276 2.04456 R8 2.98196 -0.00152 -0.00045 -0.01496 -0.01542 2.96654 R9 2.04180 0.00106 0.00195 0.00080 0.00276 2.04456 R10 2.04703 0.00095 0.00244 -0.00019 0.00224 2.04928 R11 2.88379 -0.00304 -0.00452 -0.00861 -0.01312 2.87067 R12 2.02045 0.00196 0.00238 0.00599 0.00836 2.02881 R13 2.48796 0.00185 -0.00676 0.01252 0.00576 2.49373 R14 2.02830 0.00087 0.00064 0.00192 0.00256 2.03086 R15 2.02691 0.00045 0.00044 0.00077 0.00121 2.02813 A1 2.05430 -0.00344 -0.00453 -0.01825 -0.02280 2.03150 A2 2.11305 0.00162 0.00204 0.00865 0.01066 2.12372 A3 2.11582 0.00182 0.00249 0.00967 0.01213 2.12796 A4 2.07792 -0.00096 0.00066 -0.00046 -0.00014 2.07778 A5 2.13308 0.00441 0.00559 0.01730 0.02258 2.15565 A6 2.07209 -0.00346 -0.00625 -0.01744 -0.02400 2.04810 A7 1.86919 0.00092 0.00145 0.02111 0.02260 1.89179 A8 1.87071 0.00115 0.00212 0.01518 0.01735 1.88806 A9 2.05180 -0.00119 -0.00552 -0.01738 -0.02279 2.02901 A10 1.90597 -0.00271 -0.00099 -0.04260 -0.04361 1.86236 A11 1.87851 0.00132 -0.00011 0.01816 0.01815 1.89666 A12 1.88449 0.00026 0.00315 0.00147 0.00474 1.88924 A13 1.88449 0.00026 0.00315 0.00147 0.00474 1.88924 A14 1.87851 0.00132 -0.00011 0.01816 0.01815 1.89666 A15 2.05180 -0.00119 -0.00552 -0.01738 -0.02279 2.02901 A16 1.90597 -0.00271 -0.00099 -0.04260 -0.04361 1.86236 A17 1.87071 0.00115 0.00212 0.01518 0.01735 1.88806 A18 1.86919 0.00092 0.00145 0.02111 0.02260 1.89179 A19 2.07209 -0.00346 -0.00625 -0.01744 -0.02400 2.04810 A20 2.13308 0.00441 0.00559 0.01730 0.02258 2.15565 A21 2.07792 -0.00096 0.00066 -0.00046 -0.00014 2.07778 A22 2.11582 0.00182 0.00249 0.00967 0.01213 2.12796 A23 2.11305 0.00162 0.00204 0.00865 0.01066 2.12372 A24 2.05430 -0.00344 -0.00453 -0.01825 -0.02280 2.03150 D1 -0.01968 0.00043 -0.00365 0.03277 0.02931 0.00962 D2 3.10682 -0.00042 -0.00405 -0.01487 -0.01911 3.08771 D3 3.12755 0.00011 -0.00255 0.01949 0.01712 -3.13851 D4 -0.02913 -0.00073 -0.00296 -0.02816 -0.03129 -0.06042 D5 -1.54966 0.00050 -0.00040 -0.13882 -0.13939 -1.68905 D6 0.49389 -0.00160 0.00021 -0.17000 -0.16985 0.32404 D7 2.61826 -0.00115 0.00237 -0.16777 -0.16554 2.45272 D8 1.57689 -0.00032 -0.00075 -0.18617 -0.18685 1.39004 D9 -2.66275 -0.00242 -0.00014 -0.21735 -0.21731 -2.88006 D10 -0.53838 -0.00197 0.00201 -0.21512 -0.21300 -0.75138 D11 -2.11725 -0.00090 -0.00160 -0.00920 -0.01081 -2.12806 D12 2.11043 0.00145 -0.00203 0.03047 0.02844 2.13887 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.05551 -0.00235 0.00043 -0.03967 -0.03925 2.01625 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.11043 -0.00145 0.00203 -0.03047 -0.02844 -2.13887 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05551 0.00235 -0.00043 0.03967 0.03925 -2.01625 D19 2.11725 0.00090 0.00160 0.00920 0.01081 2.12806 D20 0.53838 0.00197 -0.00201 0.21512 0.21300 0.75138 D21 -2.61826 0.00115 -0.00237 0.16777 0.16554 -2.45272 D22 2.66275 0.00242 0.00014 0.21735 0.21731 2.88006 D23 -0.49389 0.00160 -0.00021 0.17000 0.16985 -0.32404 D24 -1.57689 0.00032 0.00075 0.18617 0.18685 -1.39004 D25 1.54966 -0.00050 0.00040 0.13882 0.13939 1.68905 D26 0.02913 0.00073 0.00296 0.02816 0.03129 0.06042 D27 -3.10682 0.00042 0.00405 0.01487 0.01911 -3.08771 D28 -3.12755 -0.00011 0.00255 -0.01949 -0.01712 3.13851 D29 0.01968 -0.00043 0.00365 -0.03277 -0.02931 -0.00962 Item Value Threshold Converged? Maximum Force 0.004409 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.551277 0.001800 NO RMS Displacement 0.166337 0.001200 NO Predicted change in Energy=-3.086333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.569489 2.645299 1.449019 2 1 0 -5.027535 2.169748 2.295120 3 1 0 -5.225961 3.183916 0.790323 4 6 0 -3.269067 2.576792 1.235433 5 1 0 -2.656495 2.023481 1.921887 6 6 0 -2.586504 3.175577 0.017564 7 1 0 -2.454598 2.392092 -0.720502 8 1 0 -3.255235 3.905194 -0.419519 9 6 0 -1.200167 3.867901 0.268782 10 1 0 -1.270610 4.896297 -0.059886 11 1 0 -0.455104 3.390621 -0.358174 12 6 0 -0.695887 3.861813 1.701718 13 1 0 -0.801824 2.949687 2.257971 14 6 0 -0.081664 4.886477 2.262256 15 1 0 0.052448 5.819904 1.746821 16 1 0 0.306021 4.833276 3.261612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073239 0.000000 3 H 1.074684 1.825465 0.000000 4 C 1.319624 2.093043 2.096702 0.000000 5 H 2.066351 2.404688 3.037960 1.073599 0.000000 6 C 2.502496 3.486772 2.750265 1.519092 2.226807 7 H 3.040345 3.970317 3.254233 2.126771 2.675604 8 H 2.608838 3.677239 2.422339 2.122195 3.062926 9 C 3.773599 4.651722 4.116657 2.623305 2.873244 10 H 4.269237 5.205248 4.393166 3.324423 3.755153 11 H 4.555174 5.425645 4.911502 3.334710 3.451648 12 C 4.067991 4.688110 4.670306 2.913753 2.696650 13 H 3.865534 4.297245 4.667102 2.696650 2.100146 14 C 5.081811 5.642990 5.615078 4.067991 3.865534 15 H 5.615078 6.279370 5.977033 4.670306 4.667102 16 H 5.642990 6.039479 6.279370 4.688110 4.297245 6 7 8 9 10 6 C 0.000000 7 H 1.084430 0.000000 8 H 1.081935 1.738128 0.000000 9 C 1.569826 2.174923 2.167592 0.000000 10 H 2.167592 2.847680 2.247300 1.081935 0.000000 11 H 2.174923 2.264136 2.847680 1.084430 1.738128 12 C 2.623305 3.334710 3.324423 1.519092 2.122195 13 H 2.873244 3.451648 3.755153 2.226807 3.062926 14 C 3.773599 4.555174 4.269237 2.502496 2.608838 15 H 4.116657 4.911502 4.393166 2.750265 2.422339 16 H 4.651722 5.425645 5.205248 3.486772 3.677239 11 12 13 14 15 11 H 0.000000 12 C 2.126771 0.000000 13 H 2.675604 1.073599 0.000000 14 C 3.040345 1.319624 2.066351 0.000000 15 H 3.254233 2.096702 3.037960 1.074684 0.000000 16 H 3.970317 2.093043 2.404688 1.073239 1.825465 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162513 -0.786272 -2.540906 2 1 0 0.268092 -1.644840 -3.019739 3 1 0 -1.054023 -0.386524 -2.988517 4 6 0 0.371925 -0.256493 -1.456877 5 1 0 1.265159 -0.691531 -1.050073 6 6 0 -0.162513 0.996696 -0.784913 7 1 0 0.417249 1.844840 -1.132068 8 1 0 -1.177869 1.154468 -1.123650 9 6 0 -0.162513 0.996696 0.784913 10 1 0 -1.177869 1.154468 1.123650 11 1 0 0.417249 1.844840 1.132068 12 6 0 0.371925 -0.256493 1.456877 13 1 0 1.265159 -0.691531 1.050073 14 6 0 -0.162513 -0.786272 2.540906 15 1 0 -1.054023 -0.386524 2.988517 16 1 0 0.268092 -1.644840 3.019739 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2340703 1.8251511 1.5705735 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6906458330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.679806341 A.U. after 12 cycles Convg = 0.6144D-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 0.004546202 0.001278209 0.000741076 2 1 -0.000157788 0.000065716 0.000050733 3 1 -0.000003525 -0.000033357 0.000119657 4 6 -0.004837500 -0.000413076 -0.003405930 5 1 -0.000429153 -0.000829048 -0.001250716 6 6 -0.000583991 0.000497441 0.003935591 7 1 0.000647523 -0.001364209 0.000309810 8 1 -0.001333878 -0.000276420 -0.000890204 9 6 -0.001172956 0.000203318 0.003828864 10 1 0.001213615 0.000995774 -0.000428573 11 1 0.000612599 -0.001381650 0.000303481 12 6 0.003992402 0.003996495 -0.001805867 13 1 0.001239526 0.000004275 -0.000948336 14 6 -0.003750010 -0.002864842 -0.000762278 15 1 -0.000005864 -0.000034526 0.000119233 16 1 0.000022798 0.000155899 0.000083457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837500 RMS 0.001844001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004105520 RMS 0.001308343 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.39D-03 DEPred=-3.09D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 6.54D-01 DXNew= 8.0286D-01 1.9627D+00 Trust test= 1.10D+00 RLast= 6.54D-01 DXMaxT set to 8.03D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00237 0.01240 0.01450 Eigenvalues --- 0.02681 0.02681 0.02682 0.02739 0.03570 Eigenvalues --- 0.03612 0.05224 0.06271 0.09793 0.09846 Eigenvalues --- 0.13072 0.13153 0.14814 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.16306 0.20298 0.22005 Eigenvalues --- 0.22023 0.27801 0.28129 0.28519 0.36698 Eigenvalues --- 0.37187 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37486 0.52092 Eigenvalues --- 0.53930 0.81025 RFO step: Lambda=-2.72225216D-03 EMin= 1.33976257D-03 Quartic linear search produced a step of 0.79608. Iteration 1 RMS(Cart)= 0.19303588 RMS(Int)= 0.04684612 Iteration 2 RMS(Cart)= 0.09892625 RMS(Int)= 0.00348016 Iteration 3 RMS(Cart)= 0.00502711 RMS(Int)= 0.00012502 Iteration 4 RMS(Cart)= 0.00001230 RMS(Int)= 0.00012471 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012471 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00008 0.00097 -0.00027 0.00069 2.02882 R2 2.03086 -0.00009 0.00204 -0.00116 0.00087 2.03173 R3 2.49373 -0.00411 0.00459 -0.00702 -0.00243 2.49129 R4 2.02881 -0.00062 0.00666 -0.00159 0.00507 2.03388 R5 2.87067 -0.00263 -0.01045 -0.01008 -0.02053 2.85014 R6 2.04928 0.00085 0.00179 0.00113 0.00292 2.05220 R7 2.04456 0.00100 0.00219 0.00192 0.00411 2.04867 R8 2.96654 0.00244 -0.01228 0.00269 -0.00959 2.95696 R9 2.04456 0.00100 0.00219 0.00192 0.00411 2.04867 R10 2.04928 0.00085 0.00179 0.00113 0.00292 2.05220 R11 2.87067 -0.00263 -0.01045 -0.01008 -0.02053 2.85014 R12 2.02881 -0.00062 0.00666 -0.00159 0.00507 2.03388 R13 2.49373 -0.00411 0.00459 -0.00702 -0.00243 2.49129 R14 2.03086 -0.00009 0.00204 -0.00116 0.00087 2.03173 R15 2.02813 0.00008 0.00097 -0.00027 0.00069 2.02882 A1 2.03150 -0.00015 -0.01815 0.00587 -0.01232 2.01918 A2 2.12372 0.00015 0.00849 -0.00219 0.00627 2.12998 A3 2.12796 0.00001 0.00966 -0.00367 0.00596 2.13392 A4 2.07778 -0.00029 -0.00011 0.00422 0.00374 2.08152 A5 2.15565 0.00109 0.01797 0.00209 0.01969 2.17534 A6 2.04810 -0.00077 -0.01910 -0.00275 -0.02223 2.02587 A7 1.89179 -0.00171 0.01799 -0.01248 0.00566 1.89745 A8 1.88806 -0.00121 0.01381 -0.00158 0.01230 1.90037 A9 2.02901 0.00349 -0.01814 -0.00593 -0.02391 2.00510 A10 1.86236 0.00046 -0.03472 0.01590 -0.01887 1.84348 A11 1.89666 -0.00039 0.01445 0.00072 0.01527 1.91193 A12 1.88924 -0.00084 0.00377 0.00551 0.00941 1.89864 A13 1.88924 -0.00084 0.00377 0.00551 0.00941 1.89864 A14 1.89666 -0.00039 0.01445 0.00072 0.01527 1.91193 A15 2.02901 0.00349 -0.01814 -0.00593 -0.02391 2.00510 A16 1.86236 0.00046 -0.03472 0.01590 -0.01887 1.84348 A17 1.88806 -0.00121 0.01381 -0.00158 0.01230 1.90037 A18 1.89179 -0.00171 0.01799 -0.01248 0.00566 1.89745 A19 2.04810 -0.00077 -0.01910 -0.00275 -0.02223 2.02587 A20 2.15565 0.00109 0.01797 0.00209 0.01969 2.17534 A21 2.07778 -0.00029 -0.00011 0.00422 0.00374 2.08152 A22 2.12796 0.00001 0.00966 -0.00367 0.00596 2.13392 A23 2.12372 0.00015 0.00849 -0.00219 0.00627 2.12998 A24 2.03150 -0.00015 -0.01815 0.00587 -0.01232 2.01918 D1 0.00962 -0.00015 0.02333 -0.02992 -0.00658 0.00304 D2 3.08771 0.00025 -0.01521 0.03840 0.02318 3.11089 D3 -3.13851 -0.00023 0.01363 -0.03017 -0.01653 3.12815 D4 -0.06042 0.00017 -0.02491 0.03816 0.01323 -0.04719 D5 -1.68905 -0.00085 -0.11097 -0.20110 -0.31211 -2.00115 D6 0.32404 -0.00183 -0.13521 -0.18973 -0.32490 -0.00086 D7 2.45272 -0.00146 -0.13179 -0.18786 -0.31969 2.13302 D8 1.39004 -0.00044 -0.14874 -0.13362 -0.28238 1.10766 D9 -2.88006 -0.00143 -0.17299 -0.12225 -0.29517 3.10795 D10 -0.75138 -0.00105 -0.16957 -0.12038 -0.28997 -1.04135 D11 -2.12806 -0.00019 -0.00861 0.00187 -0.00676 -2.13481 D12 2.13887 -0.00008 0.02264 -0.02020 0.00237 2.14125 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.01625 -0.00011 -0.03125 0.02207 -0.00913 2.00713 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.13887 0.00008 -0.02264 0.02020 -0.00237 -2.14125 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.01625 0.00011 0.03125 -0.02207 0.00913 -2.00713 D19 2.12806 0.00019 0.00861 -0.00187 0.00676 2.13481 D20 0.75138 0.00105 0.16957 0.12038 0.28997 1.04135 D21 -2.45272 0.00146 0.13179 0.18786 0.31969 -2.13302 D22 2.88006 0.00143 0.17299 0.12225 0.29517 -3.10795 D23 -0.32404 0.00183 0.13521 0.18973 0.32490 0.00086 D24 -1.39004 0.00044 0.14874 0.13362 0.28238 -1.10766 D25 1.68905 0.00085 0.11097 0.20110 0.31211 2.00115 D26 0.06042 -0.00017 0.02491 -0.03816 -0.01323 0.04719 D27 -3.08771 -0.00025 0.01521 -0.03840 -0.02318 -3.11089 D28 3.13851 0.00023 -0.01363 0.03017 0.01653 -3.12815 D29 -0.00962 0.00015 -0.02333 0.02992 0.00658 -0.00304 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 1.091980 0.001800 NO RMS Displacement 0.285363 0.001200 NO Predicted change in Energy=-3.447156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.393296 2.879933 1.605232 2 1 0 -4.835668 2.431791 2.474774 3 1 0 -4.984701 3.633703 1.117369 4 6 0 -3.194300 2.539047 1.176025 5 1 0 -2.638984 1.786694 1.708918 6 6 0 -2.533213 3.101775 -0.057286 7 1 0 -2.414308 2.303517 -0.783914 8 1 0 -3.203052 3.818804 -0.518242 9 6 0 -1.151355 3.791862 0.193120 10 1 0 -1.204624 4.816800 -0.156108 11 1 0 -0.390739 3.314069 -0.417224 12 6 0 -0.691549 3.788898 1.629548 13 1 0 -0.566988 2.821429 2.084383 14 6 0 -0.407213 4.870545 2.327548 15 1 0 -0.525403 5.860635 1.925436 16 1 0 -0.056278 4.818573 3.340845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073605 0.000000 3 H 1.075147 1.819162 0.000000 4 C 1.318336 2.095791 2.099344 0.000000 5 H 2.069670 2.414147 3.043643 1.076284 0.000000 6 C 2.504613 3.487334 2.769938 1.508229 2.204564 7 H 3.155418 4.061832 3.462830 2.122551 2.555738 8 H 2.609080 3.680677 2.425646 2.123298 3.067228 9 C 3.651828 4.542014 3.946364 2.590226 2.920853 10 H 4.125700 5.078807 4.160582 3.304776 3.836307 11 H 4.505470 5.375821 4.854032 3.316482 3.450791 12 C 3.811789 4.441832 4.326381 2.834003 2.794212 13 H 3.856636 4.304166 4.594681 2.794212 2.346235 14 C 4.513660 5.057707 4.893640 3.811789 3.856636 15 H 4.893640 5.535081 5.049509 4.326381 4.594681 16 H 5.057707 5.411966 5.535081 4.441832 4.304166 6 7 8 9 10 6 C 0.000000 7 H 1.085976 0.000000 8 H 1.084111 1.728812 0.000000 9 C 1.564753 2.182846 2.171687 0.000000 10 H 2.171687 2.859032 2.262930 1.084111 0.000000 11 H 2.182846 2.291399 2.859032 1.085976 1.728812 12 C 2.590226 3.316482 3.304776 1.508229 2.123298 13 H 2.920853 3.450791 3.836307 2.204564 3.067228 14 C 3.651828 4.505470 4.125700 2.504613 2.609080 15 H 3.946364 4.854032 4.160582 2.769938 2.425646 16 H 4.542014 5.375821 5.078807 3.487334 3.680677 11 12 13 14 15 11 H 0.000000 12 C 2.122551 0.000000 13 H 2.555738 1.076284 0.000000 14 C 3.155418 1.318336 2.069670 0.000000 15 H 3.462830 2.099344 3.043643 1.075147 0.000000 16 H 4.061832 2.095791 2.414147 1.073605 1.819162 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188117 -0.952878 -2.256830 2 1 0 0.302970 -1.795328 -2.705983 3 1 0 -1.220560 -0.817900 -2.524755 4 6 0 0.432062 -0.147845 -1.417002 5 1 0 1.463454 -0.335292 -1.173117 6 6 0 -0.188117 1.071739 -0.782377 7 1 0 0.329163 1.954779 -1.145699 8 1 0 -1.209995 1.167645 -1.131465 9 6 0 -0.188117 1.071739 0.782377 10 1 0 -1.209995 1.167645 1.131465 11 1 0 0.329163 1.954779 1.145699 12 6 0 0.432062 -0.147845 1.417002 13 1 0 1.463454 -0.335292 1.173117 14 6 0 -0.188117 -0.952878 2.256830 15 1 0 -1.220560 -0.817900 2.524755 16 1 0 0.302970 -1.795328 2.705983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9281023 2.1295991 1.7463385 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1909423319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.682571363 A.U. after 13 cycles Convg = 0.2501D-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 0.002150413 0.000917137 0.000089036 2 1 0.000944603 -0.000463493 0.000113203 3 1 0.000821577 -0.000643618 -0.001130217 4 6 -0.004096336 -0.001378939 0.001823807 5 1 -0.001072806 -0.000079641 -0.000700677 6 6 -0.004411887 0.000282592 -0.003862819 7 1 0.002018252 -0.001174275 0.001416355 8 1 -0.000235651 0.000601686 0.001547887 9 6 0.003341404 0.004154512 -0.002457848 10 1 -0.000774272 0.000332704 0.001450283 11 1 -0.000615425 -0.002489509 0.000939108 12 6 0.002851686 0.002090838 0.003082855 13 1 0.000860622 0.000885894 -0.000350321 14 6 -0.001943332 -0.001127241 -0.000652790 15 1 0.000360888 -0.000873682 -0.001213699 16 1 -0.000199737 -0.001034966 -0.000094163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004411887 RMS 0.001795290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004395614 RMS 0.001247354 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.77D-03 DEPred=-3.45D-03 R= 8.02D-01 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.3502D+00 3.1759D+00 Trust test= 8.02D-01 RLast= 1.06D+00 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00263 0.01251 0.01475 Eigenvalues --- 0.02681 0.02682 0.02701 0.02753 0.03653 Eigenvalues --- 0.03687 0.05209 0.06479 0.09631 0.09733 Eigenvalues --- 0.13045 0.13096 0.15096 0.15995 0.16000 Eigenvalues --- 0.16000 0.16003 0.16393 0.20337 0.21948 Eigenvalues --- 0.22001 0.27835 0.28289 0.28519 0.36716 Eigenvalues --- 0.37200 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37504 0.51700 Eigenvalues --- 0.53930 0.76815 RFO step: Lambda=-5.58078650D-04 EMin= 2.36824036D-03 Quartic linear search produced a step of 0.14599. Iteration 1 RMS(Cart)= 0.06324511 RMS(Int)= 0.00142453 Iteration 2 RMS(Cart)= 0.00205044 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002575 ClnCor: largest displacement from symmetrization is 3.15D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00010 0.00010 -0.00037 -0.00027 2.02855 R2 2.03173 -0.00039 0.00013 -0.00101 -0.00089 2.03085 R3 2.49129 -0.00391 -0.00036 -0.00403 -0.00438 2.48691 R4 2.03388 -0.00084 0.00074 -0.00100 -0.00026 2.03362 R5 2.85014 0.00132 -0.00300 0.00706 0.00406 2.85420 R6 2.05220 0.00014 0.00043 -0.00054 -0.00011 2.05208 R7 2.04867 -0.00011 0.00060 -0.00127 -0.00067 2.04800 R8 2.95696 0.00440 -0.00140 0.01116 0.00976 2.96672 R9 2.04867 -0.00011 0.00060 -0.00127 -0.00067 2.04800 R10 2.05220 0.00014 0.00043 -0.00054 -0.00011 2.05208 R11 2.85014 0.00132 -0.00300 0.00706 0.00406 2.85420 R12 2.03388 -0.00084 0.00074 -0.00100 -0.00026 2.03362 R13 2.49129 -0.00391 -0.00036 -0.00403 -0.00438 2.48691 R14 2.03173 -0.00039 0.00013 -0.00101 -0.00089 2.03085 R15 2.02882 -0.00010 0.00010 -0.00037 -0.00027 2.02855 A1 2.01918 0.00157 -0.00180 0.00997 0.00812 2.02729 A2 2.12998 -0.00055 0.00091 -0.00343 -0.00257 2.12741 A3 2.13392 -0.00101 0.00087 -0.00625 -0.00544 2.12847 A4 2.08152 0.00011 0.00055 0.00081 0.00133 2.08285 A5 2.17534 -0.00091 0.00287 -0.00467 -0.00181 2.17353 A6 2.02587 0.00081 -0.00324 0.00359 0.00032 2.02619 A7 1.89745 -0.00092 0.00083 -0.00246 -0.00169 1.89576 A8 1.90037 -0.00129 0.00180 -0.00239 -0.00058 1.89978 A9 2.00510 0.00287 -0.00349 -0.00131 -0.00483 2.00027 A10 1.84348 0.00166 -0.00276 0.01944 0.01670 1.86018 A11 1.91193 -0.00162 0.00223 -0.01172 -0.00953 1.90241 A12 1.89864 -0.00076 0.00137 0.00039 0.00178 1.90042 A13 1.89864 -0.00076 0.00137 0.00039 0.00178 1.90042 A14 1.91193 -0.00162 0.00223 -0.01172 -0.00953 1.90241 A15 2.00510 0.00287 -0.00349 -0.00131 -0.00483 2.00027 A16 1.84348 0.00166 -0.00276 0.01944 0.01670 1.86018 A17 1.90037 -0.00129 0.00180 -0.00239 -0.00058 1.89978 A18 1.89745 -0.00092 0.00083 -0.00246 -0.00169 1.89576 A19 2.02587 0.00081 -0.00324 0.00359 0.00032 2.02619 A20 2.17534 -0.00091 0.00287 -0.00467 -0.00181 2.17353 A21 2.08152 0.00011 0.00055 0.00081 0.00133 2.08285 A22 2.13392 -0.00101 0.00087 -0.00625 -0.00544 2.12847 A23 2.12998 -0.00055 0.00091 -0.00343 -0.00257 2.12741 A24 2.01918 0.00157 -0.00180 0.00997 0.00812 2.02729 D1 0.00304 0.00007 -0.00096 0.00848 0.00751 0.01055 D2 3.11089 0.00016 0.00338 -0.00140 0.00200 3.11289 D3 3.12815 0.00061 -0.00241 0.03088 0.02845 -3.12659 D4 -0.04719 0.00070 0.00193 0.02100 0.02295 -0.02424 D5 -2.00115 -0.00093 -0.04557 -0.04623 -0.09178 -2.09293 D6 -0.00086 -0.00015 -0.04743 -0.02581 -0.07323 -0.07409 D7 2.13302 -0.00012 -0.04667 -0.02804 -0.07471 2.05831 D8 1.10766 -0.00085 -0.04123 -0.05586 -0.09710 1.01056 D9 3.10795 -0.00007 -0.04309 -0.03545 -0.07855 3.02940 D10 -1.04135 -0.00004 -0.04233 -0.03768 -0.08003 -1.12138 D11 -2.13481 0.00027 -0.00099 0.00373 0.00276 -2.13206 D12 2.14125 -0.00041 0.00035 -0.01331 -0.01293 2.12832 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.00713 0.00068 -0.00133 0.01703 0.01568 2.02281 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.14125 0.00041 -0.00035 0.01331 0.01293 -2.12832 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.00713 -0.00068 0.00133 -0.01703 -0.01568 -2.02281 D19 2.13481 -0.00027 0.00099 -0.00373 -0.00276 2.13206 D20 1.04135 0.00004 0.04233 0.03768 0.08003 1.12138 D21 -2.13302 0.00012 0.04667 0.02804 0.07471 -2.05831 D22 -3.10795 0.00007 0.04309 0.03545 0.07855 -3.02940 D23 0.00086 0.00015 0.04743 0.02581 0.07323 0.07409 D24 -1.10766 0.00085 0.04123 0.05586 0.09710 -1.01056 D25 2.00115 0.00093 0.04557 0.04623 0.09178 2.09293 D26 0.04719 -0.00070 -0.00193 -0.02100 -0.02295 0.02424 D27 -3.11089 -0.00016 -0.00338 0.00140 -0.00200 -3.11289 D28 -3.12815 -0.00061 0.00241 -0.03088 -0.02845 3.12659 D29 -0.00304 -0.00007 0.00096 -0.00848 -0.00751 -0.01055 Item Value Threshold Converged? Maximum Force 0.004396 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.240601 0.001800 NO RMS Displacement 0.063353 0.001200 NO Predicted change in Energy=-3.891242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.346140 2.932866 1.640309 2 1 0 -4.787116 2.487475 2.511794 3 1 0 -4.908748 3.721586 1.175202 4 6 0 -3.185613 2.532260 1.166398 5 1 0 -2.664387 1.729037 1.657565 6 6 0 -2.527930 3.091089 -0.073123 7 1 0 -2.396102 2.285224 -0.788955 8 1 0 -3.199181 3.806769 -0.533282 9 6 0 -1.141512 3.783453 0.178110 10 1 0 -1.193166 4.808554 -0.169772 11 1 0 -0.385257 3.289421 -0.424570 12 6 0 -0.688404 3.779343 1.618916 13 1 0 -0.493341 2.813237 2.050980 14 6 0 -0.484757 4.861204 2.340029 15 1 0 -0.652723 5.847005 1.946435 16 1 0 -0.137295 4.809552 3.354386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073461 0.000000 3 H 1.074678 1.823268 0.000000 4 C 1.316017 2.092106 2.093745 0.000000 5 H 2.068283 2.410583 3.039751 1.076146 0.000000 6 C 2.503352 3.485694 2.761184 1.510380 2.206601 7 H 3.181731 4.080783 3.497776 2.123148 2.523248 8 H 2.608394 3.678935 2.418427 2.124492 3.066396 9 C 3.623695 4.518415 3.897447 2.592402 2.954415 10 H 4.090947 5.049226 4.098293 3.307070 3.871316 11 H 4.481010 5.351795 4.817469 3.308544 3.458977 12 C 3.754465 4.389258 4.243998 2.827726 2.847763 13 H 3.876470 4.330701 4.592156 2.847763 2.458394 14 C 4.372456 4.916745 4.714578 3.754465 3.876470 15 H 4.714578 5.357171 4.819331 4.243998 4.592156 16 H 4.916745 5.265248 5.357171 4.389258 4.330701 6 7 8 9 10 6 C 0.000000 7 H 1.085915 0.000000 8 H 1.083754 1.739369 0.000000 9 C 1.569918 2.180344 2.177298 0.000000 10 H 2.177298 2.863152 2.271522 1.083754 0.000000 11 H 2.180344 2.276990 2.863152 1.085915 1.739369 12 C 2.592402 3.308544 3.307070 1.510380 2.124492 13 H 2.954415 3.458977 3.871316 2.206601 3.066396 14 C 3.623695 4.481010 4.090947 2.503352 2.608394 15 H 3.897447 4.817469 4.098293 2.761184 2.418427 16 H 4.518415 5.351795 5.049226 3.485694 3.678935 11 12 13 14 15 11 H 0.000000 12 C 2.123148 0.000000 13 H 2.523248 1.076146 0.000000 14 C 3.181731 1.316017 2.068283 0.000000 15 H 3.497776 2.093745 3.039751 1.074678 0.000000 16 H 4.080783 2.092106 2.410583 1.073461 1.823268 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193184 -0.986336 -2.186228 2 1 0 0.306326 -1.825109 -2.632624 3 1 0 -1.239403 -0.884197 -2.409665 4 6 0 0.440870 -0.129991 -1.413863 5 1 0 1.492442 -0.264842 -1.229197 6 6 0 -0.193184 1.088083 -0.784959 7 1 0 0.328821 1.972241 -1.138495 8 1 0 -1.215203 1.171374 -1.135761 9 6 0 -0.193184 1.088083 0.784959 10 1 0 -1.215203 1.171374 1.135761 11 1 0 0.328821 1.972241 1.138495 12 6 0 0.440870 -0.129991 1.413863 13 1 0 1.492442 -0.264842 1.229197 14 6 0 -0.193184 -0.986336 2.186228 15 1 0 -1.239403 -0.884197 2.409665 16 1 0 0.306326 -1.825109 2.632624 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7024446 2.2103092 1.7871100 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6627157237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.682956610 A.U. after 11 cycles Convg = 0.3106D-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 -0.000226247 -0.000039022 -0.000279770 2 1 0.000375321 0.000075364 0.000152859 3 1 0.000418574 0.000208632 0.000020330 4 6 -0.001449016 -0.001675110 -0.000548570 5 1 0.000106276 0.000732788 0.000102689 6 6 -0.002282773 -0.000540494 -0.001136138 7 1 0.000477309 -0.000139701 0.000580503 8 1 0.000117628 0.000147580 0.000661791 9 6 0.002020003 0.001608272 -0.000356434 10 1 -0.000367856 -0.000094866 0.000573816 11 1 -0.000322450 -0.000539093 0.000435579 12 6 0.002271003 0.000182633 0.000125534 13 1 -0.000659316 0.000350458 -0.000036044 14 6 0.000236122 0.000191881 -0.000195984 15 1 -0.000402570 -0.000201440 -0.000128470 16 1 -0.000312009 -0.000267882 0.000028308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282773 RMS 0.000767499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002788908 RMS 0.000546561 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.85D-04 DEPred=-3.89D-04 R= 9.90D-01 SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.2708D+00 8.8771D-01 Trust test= 9.90D-01 RLast= 2.96D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00315 0.01252 0.01598 Eigenvalues --- 0.02681 0.02681 0.02682 0.03116 0.03721 Eigenvalues --- 0.03747 0.05243 0.05616 0.09548 0.09573 Eigenvalues --- 0.12858 0.12993 0.14699 0.15885 0.15993 Eigenvalues --- 0.16000 0.16000 0.16019 0.20193 0.21982 Eigenvalues --- 0.22002 0.27004 0.28151 0.28519 0.36616 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37280 0.37458 0.50241 Eigenvalues --- 0.53930 0.72211 RFO step: Lambda=-1.71422810D-04 EMin= 2.36824036D-03 Quartic linear search produced a step of 0.13439. Iteration 1 RMS(Cart)= 0.02416221 RMS(Int)= 0.00025102 Iteration 2 RMS(Cart)= 0.00036867 RMS(Int)= 0.00004560 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004560 ClnCor: largest displacement from symmetrization is 6.53D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 -0.00006 -0.00004 -0.00017 -0.00020 2.02834 R2 2.03085 -0.00007 -0.00012 -0.00015 -0.00027 2.03058 R3 2.48691 -0.00046 -0.00059 -0.00057 -0.00116 2.48575 R4 2.03362 -0.00045 -0.00004 -0.00058 -0.00061 2.03301 R5 2.85420 0.00014 0.00055 0.00125 0.00180 2.85600 R6 2.05208 -0.00022 -0.00002 -0.00074 -0.00076 2.05132 R7 2.04800 -0.00026 -0.00009 -0.00096 -0.00106 2.04694 R8 2.96672 0.00279 0.00131 0.01027 0.01158 2.97830 R9 2.04800 -0.00026 -0.00009 -0.00096 -0.00106 2.04694 R10 2.05208 -0.00022 -0.00002 -0.00074 -0.00076 2.05132 R11 2.85420 0.00014 0.00055 0.00125 0.00180 2.85600 R12 2.03362 -0.00045 -0.00004 -0.00058 -0.00061 2.03301 R13 2.48691 -0.00046 -0.00059 -0.00057 -0.00116 2.48575 R14 2.03085 -0.00007 -0.00012 -0.00015 -0.00027 2.03058 R15 2.02855 -0.00006 -0.00004 -0.00017 -0.00020 2.02834 A1 2.02729 0.00038 0.00109 0.00235 0.00339 2.03069 A2 2.12741 -0.00014 -0.00035 -0.00073 -0.00113 2.12628 A3 2.12847 -0.00024 -0.00073 -0.00155 -0.00233 2.12614 A4 2.08285 0.00023 0.00018 0.00220 0.00223 2.08508 A5 2.17353 -0.00034 -0.00024 -0.00076 -0.00115 2.17238 A6 2.02619 0.00013 0.00004 -0.00039 -0.00049 2.02571 A7 1.89576 -0.00052 -0.00023 -0.00065 -0.00089 1.89486 A8 1.89978 -0.00063 -0.00008 -0.00196 -0.00204 1.89774 A9 2.00027 0.00163 -0.00065 0.00280 0.00215 2.00241 A10 1.86018 0.00062 0.00224 0.00625 0.00850 1.86868 A11 1.90241 -0.00064 -0.00128 -0.00444 -0.00572 1.89668 A12 1.90042 -0.00051 0.00024 -0.00164 -0.00140 1.89903 A13 1.90042 -0.00051 0.00024 -0.00164 -0.00140 1.89903 A14 1.90241 -0.00064 -0.00128 -0.00444 -0.00572 1.89668 A15 2.00027 0.00163 -0.00065 0.00280 0.00215 2.00241 A16 1.86018 0.00062 0.00224 0.00625 0.00850 1.86868 A17 1.89978 -0.00063 -0.00008 -0.00196 -0.00204 1.89774 A18 1.89576 -0.00052 -0.00023 -0.00065 -0.00089 1.89486 A19 2.02619 0.00013 0.00004 -0.00039 -0.00049 2.02571 A20 2.17353 -0.00034 -0.00024 -0.00076 -0.00115 2.17238 A21 2.08285 0.00023 0.00018 0.00220 0.00223 2.08508 A22 2.12847 -0.00024 -0.00073 -0.00155 -0.00233 2.12614 A23 2.12741 -0.00014 -0.00035 -0.00073 -0.00113 2.12628 A24 2.02729 0.00038 0.00109 0.00235 0.00339 2.03069 D1 0.01055 0.00003 0.00101 -0.00560 -0.00460 0.00594 D2 3.11289 0.00051 0.00027 0.02770 0.02798 3.14087 D3 -3.12659 -0.00054 0.00382 -0.02689 -0.02308 3.13352 D4 -0.02424 -0.00006 0.00308 0.00641 0.00951 -0.01474 D5 -2.09293 -0.00035 -0.01233 -0.02715 -0.03948 -2.13241 D6 -0.07409 -0.00024 -0.00984 -0.02115 -0.03098 -0.10508 D7 2.05831 -0.00025 -0.01004 -0.02283 -0.03286 2.02545 D8 1.01056 0.00012 -0.01305 0.00522 -0.00784 1.00273 D9 3.02940 0.00023 -0.01056 0.01122 0.00066 3.03006 D10 -1.12138 0.00022 -0.01076 0.00955 -0.00122 -1.12260 D11 -2.13206 0.00008 0.00037 0.00185 0.00222 -2.12983 D12 2.12832 -0.00003 -0.00174 -0.00226 -0.00399 2.12433 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.02281 0.00010 0.00211 0.00411 0.00621 2.02902 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.12832 0.00003 0.00174 0.00226 0.00399 -2.12433 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.02281 -0.00010 -0.00211 -0.00411 -0.00621 -2.02902 D19 2.13206 -0.00008 -0.00037 -0.00185 -0.00222 2.12983 D20 1.12138 -0.00022 0.01076 -0.00955 0.00122 1.12260 D21 -2.05831 0.00025 0.01004 0.02283 0.03286 -2.02545 D22 -3.02940 -0.00023 0.01056 -0.01122 -0.00066 -3.03006 D23 0.07409 0.00024 0.00984 0.02115 0.03098 0.10508 D24 -1.01056 -0.00012 0.01305 -0.00522 0.00784 -1.00273 D25 2.09293 0.00035 0.01233 0.02715 0.03948 2.13241 D26 0.02424 0.00006 -0.00308 -0.00641 -0.00951 0.01474 D27 -3.11289 -0.00051 -0.00027 -0.02770 -0.02798 -3.14087 D28 3.12659 0.00054 -0.00382 0.02689 0.02308 -3.13352 D29 -0.01055 -0.00003 -0.00101 0.00560 0.00460 -0.00594 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.090826 0.001800 NO RMS Displacement 0.024221 0.001200 NO Predicted change in Energy=-9.190765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.330164 2.947184 1.649818 2 1 0 -4.760899 2.515619 2.533168 3 1 0 -4.877856 3.753175 1.197010 4 6 0 -3.186589 2.522977 1.157305 5 1 0 -2.666213 1.717887 1.645599 6 6 0 -2.527259 3.085579 -0.080791 7 1 0 -2.389046 2.280036 -0.795170 8 1 0 -3.198408 3.803193 -0.536753 9 6 0 -1.135428 3.780646 0.171423 10 1 0 -1.189832 4.806257 -0.172780 11 1 0 -0.383409 3.281633 -0.431729 12 6 0 -0.678056 3.775715 1.611875 13 1 0 -0.480252 2.809535 2.041716 14 6 0 -0.507540 4.856166 2.342514 15 1 0 -0.700786 5.839165 1.953935 16 1 0 -0.179935 4.803309 3.363283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074534 1.824978 0.000000 4 C 1.315402 2.090814 2.091733 0.000000 5 H 2.068798 2.410781 3.038914 1.075823 0.000000 6 C 2.502923 3.485223 2.757492 1.511330 2.206878 7 H 3.192333 4.093778 3.511850 2.123029 2.519957 8 H 2.606668 3.677451 2.414328 2.123423 3.065028 9 C 3.617547 4.508012 3.880509 2.600184 2.961668 10 H 4.079179 5.032067 4.072693 3.312028 3.876111 11 H 4.474547 5.342266 4.803665 3.310349 3.460027 12 C 3.745103 4.371067 4.220301 2.840550 2.861566 13 H 3.872255 4.318779 4.576342 2.861566 2.475284 14 C 4.328568 4.858557 4.650637 3.745103 3.872255 15 H 4.650637 5.278824 4.729925 4.220301 4.576342 16 H 4.858557 5.187278 5.278824 4.371067 4.318779 6 7 8 9 10 6 C 0.000000 7 H 1.085513 0.000000 8 H 1.083195 1.744091 0.000000 9 C 1.576047 2.181213 2.181262 0.000000 10 H 2.181262 2.864834 2.274421 1.083195 0.000000 11 H 2.181213 2.271094 2.864834 1.085513 1.744091 12 C 2.600184 3.310349 3.312028 1.511330 2.123423 13 H 2.961668 3.460027 3.876111 2.206878 3.065028 14 C 3.617547 4.474547 4.079179 2.502923 2.606668 15 H 3.880509 4.803665 4.072693 2.757492 2.414328 16 H 4.508012 5.342266 5.032067 3.485223 3.677451 11 12 13 14 15 11 H 0.000000 12 C 2.123029 0.000000 13 H 2.519957 1.075823 0.000000 14 C 3.192333 1.315402 2.068798 0.000000 15 H 3.511850 2.091733 3.038914 1.074534 0.000000 16 H 4.093778 2.090814 2.410781 1.073354 1.824978 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194595 -0.996931 -2.164284 2 1 0 0.302970 -1.845560 -2.593639 3 1 0 -1.246551 -0.908951 -2.364963 4 6 0 0.445153 -0.120885 -1.420275 5 1 0 1.497487 -0.249858 -1.237642 6 6 0 -0.194595 1.093651 -0.788023 7 1 0 0.327456 1.979670 -1.135547 8 1 0 -1.217140 1.169688 -1.137211 9 6 0 -0.194595 1.093651 0.788023 10 1 0 -1.217140 1.169688 1.137211 11 1 0 0.327456 1.979670 1.135547 12 6 0 0.445153 -0.120885 1.420275 13 1 0 1.497487 -0.249858 1.237642 14 6 0 -0.194595 -0.996931 2.164284 15 1 0 -1.246551 -0.908951 2.364963 16 1 0 0.302970 -1.845560 2.593639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6259699 2.2330800 1.7969862 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6883655658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.683003728 A.U. after 10 cycles Convg = 0.3930D-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 -0.000024827 0.000514122 0.000384192 2 1 -0.000257576 -0.000252844 -0.000265081 3 1 -0.000189970 -0.000167316 -0.000093649 4 6 0.001284949 0.000526838 0.000217640 5 1 -0.000349213 -0.000138859 -0.000268757 6 6 -0.000672667 -0.000815688 0.000203232 7 1 -0.000024625 0.000256942 -0.000105141 8 1 0.000186791 0.000053265 -0.000080978 9 6 0.000954480 -0.000003107 0.000498086 10 1 -0.000123164 -0.000101524 -0.000137145 11 1 -0.000156641 0.000191015 -0.000129063 12 6 -0.001191187 -0.000709721 -0.000231060 13 1 0.000379611 0.000225109 -0.000136687 14 6 -0.000495165 0.000279240 0.000298963 15 1 0.000263141 0.000058964 -0.000011541 16 1 0.000416062 0.000083565 -0.000143011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284949 RMS 0.000416159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000568395 RMS 0.000199020 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.71D-05 DEPred=-9.19D-05 R= 5.13D-01 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.2708D+00 3.1071D-01 Trust test= 5.13D-01 RLast= 1.04D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00313 0.01252 0.01830 Eigenvalues --- 0.02681 0.02682 0.02819 0.03665 0.03730 Eigenvalues --- 0.03842 0.05258 0.05522 0.09457 0.09544 Eigenvalues --- 0.12802 0.12993 0.14486 0.15907 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20056 0.22000 Eigenvalues --- 0.22005 0.26425 0.28408 0.28519 0.36483 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37279 0.37406 0.48583 Eigenvalues --- 0.53930 0.72103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.92321648D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67473 0.32527 Iteration 1 RMS(Cart)= 0.00894733 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00004710 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 ClnCor: largest displacement from symmetrization is 3.01D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02834 -0.00001 0.00007 -0.00015 -0.00008 2.02826 R2 2.03058 0.00001 0.00009 -0.00015 -0.00006 2.03051 R3 2.48575 0.00045 0.00038 0.00042 0.00080 2.48655 R4 2.03301 -0.00019 0.00020 -0.00076 -0.00056 2.03245 R5 2.85600 -0.00040 -0.00058 -0.00041 -0.00100 2.85500 R6 2.05132 -0.00012 0.00025 -0.00069 -0.00044 2.05088 R7 2.04694 -0.00005 0.00034 -0.00059 -0.00025 2.04669 R8 2.97830 0.00005 -0.00377 0.00425 0.00049 2.97878 R9 2.04694 -0.00005 0.00034 -0.00059 -0.00025 2.04669 R10 2.05132 -0.00012 0.00025 -0.00069 -0.00044 2.05088 R11 2.85600 -0.00040 -0.00058 -0.00041 -0.00100 2.85500 R12 2.03301 -0.00019 0.00020 -0.00076 -0.00056 2.03245 R13 2.48575 0.00045 0.00038 0.00042 0.00080 2.48655 R14 2.03058 0.00001 0.00009 -0.00015 -0.00006 2.03051 R15 2.02834 -0.00001 0.00007 -0.00015 -0.00008 2.02826 A1 2.03069 -0.00009 -0.00110 0.00135 0.00024 2.03092 A2 2.12628 0.00003 0.00037 -0.00056 -0.00019 2.12608 A3 2.12614 0.00007 0.00076 -0.00072 0.00004 2.12618 A4 2.08508 0.00000 -0.00073 0.00080 0.00010 2.08518 A5 2.17238 -0.00015 0.00037 -0.00156 -0.00116 2.17122 A6 2.02571 0.00015 0.00016 0.00074 0.00093 2.02663 A7 1.89486 0.00013 0.00029 0.00088 0.00117 1.89603 A8 1.89774 0.00010 0.00066 -0.00069 -0.00003 1.89771 A9 2.00241 0.00003 -0.00070 0.00085 0.00015 2.00257 A10 1.86868 -0.00005 -0.00276 0.00300 0.00023 1.86891 A11 1.89668 -0.00003 0.00186 -0.00164 0.00022 1.89690 A12 1.89903 -0.00019 0.00045 -0.00218 -0.00173 1.89730 A13 1.89903 -0.00019 0.00045 -0.00218 -0.00173 1.89730 A14 1.89668 -0.00003 0.00186 -0.00164 0.00022 1.89690 A15 2.00241 0.00003 -0.00070 0.00085 0.00015 2.00257 A16 1.86868 -0.00005 -0.00276 0.00300 0.00023 1.86891 A17 1.89774 0.00010 0.00066 -0.00069 -0.00003 1.89771 A18 1.89486 0.00013 0.00029 0.00088 0.00117 1.89603 A19 2.02571 0.00015 0.00016 0.00074 0.00093 2.02663 A20 2.17238 -0.00015 0.00037 -0.00156 -0.00116 2.17122 A21 2.08508 0.00000 -0.00073 0.00080 0.00010 2.08518 A22 2.12614 0.00007 0.00076 -0.00072 0.00004 2.12618 A23 2.12628 0.00003 0.00037 -0.00056 -0.00019 2.12608 A24 2.03069 -0.00009 -0.00110 0.00135 0.00024 2.03092 D1 0.00594 -0.00020 0.00150 -0.00399 -0.00249 0.00346 D2 3.14087 -0.00057 -0.00910 -0.00649 -0.01560 3.12528 D3 3.13352 0.00041 0.00751 0.00263 0.01014 -3.13952 D4 -0.01474 0.00004 -0.00309 0.00013 -0.00296 -0.01770 D5 -2.13241 0.00018 0.01284 -0.00349 0.00935 -2.12306 D6 -0.10508 0.00025 0.01008 0.00017 0.01024 -0.09483 D7 2.02545 0.00010 0.01069 -0.00261 0.00808 2.03353 D8 1.00273 -0.00018 0.00255 -0.00592 -0.00337 0.99936 D9 3.03006 -0.00011 -0.00021 -0.00226 -0.00247 3.02759 D10 -1.12260 -0.00026 0.00040 -0.00503 -0.00463 -1.12723 D11 -2.12983 -0.00001 -0.00072 0.00197 0.00124 -2.12859 D12 2.12433 0.00016 0.00130 0.00049 0.00179 2.12612 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.02902 -0.00017 -0.00202 0.00148 -0.00054 2.02848 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.12433 -0.00016 -0.00130 -0.00049 -0.00179 -2.12612 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.02902 0.00017 0.00202 -0.00148 0.00054 -2.02848 D19 2.12983 0.00001 0.00072 -0.00197 -0.00124 2.12859 D20 1.12260 0.00026 -0.00040 0.00503 0.00463 1.12723 D21 -2.02545 -0.00010 -0.01069 0.00261 -0.00808 -2.03353 D22 -3.03006 0.00011 0.00021 0.00226 0.00247 -3.02759 D23 0.10508 -0.00025 -0.01008 -0.00017 -0.01024 0.09483 D24 -1.00273 0.00018 -0.00255 0.00592 0.00337 -0.99936 D25 2.13241 -0.00018 -0.01284 0.00349 -0.00935 2.12306 D26 0.01474 -0.00004 0.00309 -0.00013 0.00296 0.01770 D27 -3.14087 0.00057 0.00910 0.00649 0.01560 -3.12528 D28 -3.13352 -0.00041 -0.00751 -0.00263 -0.01014 3.13952 D29 -0.00594 0.00020 -0.00150 0.00399 0.00249 -0.00346 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.037827 0.001800 NO RMS Displacement 0.008945 0.001200 NO Predicted change in Energy=-2.260698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.336265 2.943816 1.646579 2 1 0 -4.774760 2.503960 2.521931 3 1 0 -4.885531 3.746362 1.189655 4 6 0 -3.187847 2.524102 1.160398 5 1 0 -2.670757 1.716308 1.647061 6 6 0 -2.528345 3.086161 -0.077208 7 1 0 -2.390662 2.281678 -0.792530 8 1 0 -3.198341 3.805246 -0.532237 9 6 0 -1.136287 3.781342 0.175046 10 1 0 -1.192745 4.806821 -0.168803 11 1 0 -0.384530 3.283522 -0.429000 12 6 0 -0.679103 3.776945 1.615007 13 1 0 -0.476891 2.811904 2.044610 14 6 0 -0.500586 4.859318 2.341641 15 1 0 -0.689104 5.842019 1.950088 16 1 0 -0.159917 4.808569 3.358185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073309 0.000000 3 H 1.074502 1.825047 0.000000 4 C 1.315826 2.091046 2.092107 0.000000 5 H 2.068984 2.410938 3.039007 1.075525 0.000000 6 C 2.502055 3.484375 2.756290 1.510802 2.206781 7 H 3.189523 4.088886 3.506955 2.123253 2.519861 8 H 2.604645 3.675104 2.411429 2.122841 3.064530 9 C 3.620321 4.514207 3.884262 2.600090 2.964083 10 H 4.080211 5.037267 4.075126 3.310289 3.877261 11 H 4.476566 5.346946 4.805547 3.310814 3.463094 12 C 3.750992 4.383767 4.227990 2.840789 2.865997 13 H 3.882087 4.335244 4.586967 2.865997 2.484235 14 C 4.343351 4.883522 4.668350 3.750992 3.882087 15 H 4.668350 5.306810 4.751846 4.227990 4.586967 16 H 4.883522 5.225641 5.306810 4.383767 4.335244 6 7 8 9 10 6 C 0.000000 7 H 1.085281 0.000000 8 H 1.083064 1.743948 0.000000 9 C 1.576304 2.181433 2.180112 0.000000 10 H 2.180112 2.863631 2.271046 1.083064 0.000000 11 H 2.181433 2.271654 2.863631 1.085281 1.743948 12 C 2.600090 3.310814 3.310289 1.510802 2.122841 13 H 2.964083 3.463094 3.877261 2.206781 3.064530 14 C 3.620321 4.476566 4.080211 2.502055 2.604645 15 H 3.884262 4.805547 4.075126 2.756290 2.411429 16 H 4.514207 5.346946 5.037267 3.484375 3.675104 11 12 13 14 15 11 H 0.000000 12 C 2.123253 0.000000 13 H 2.519861 1.075525 0.000000 14 C 3.189523 1.315826 2.068984 0.000000 15 H 3.506955 2.092107 3.039007 1.074502 0.000000 16 H 4.088886 2.091046 2.410938 1.073309 1.825047 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194559 -0.993797 -2.171675 2 1 0 0.304983 -1.835130 -2.612820 3 1 0 -1.245466 -0.901972 -2.375923 4 6 0 0.444873 -0.123106 -1.420394 5 1 0 1.497835 -0.250548 -1.242117 6 6 0 -0.194559 1.090944 -0.788152 7 1 0 0.325794 1.977618 -1.135827 8 1 0 -1.217672 1.165787 -1.135523 9 6 0 -0.194559 1.090944 0.788152 10 1 0 -1.217672 1.165787 1.135523 11 1 0 0.325794 1.977618 1.135827 12 6 0 0.444873 -0.123106 1.420394 13 1 0 1.497835 -0.250548 1.242117 14 6 0 -0.194559 -0.993797 2.171675 15 1 0 -1.245466 -0.901972 2.375923 16 1 0 0.304983 -1.835130 2.612820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6525735 2.2223682 1.7925586 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6263930650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.683024222 A.U. after 9 cycles Convg = 0.6447D-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 0.000076960 -0.000254601 -0.000150650 2 1 -0.000018899 0.000111578 0.000073334 3 1 -0.000039357 0.000037208 0.000074478 4 6 0.000040698 0.000152220 -0.000186639 5 1 -0.000022033 -0.000029210 0.000040083 6 6 -0.000062446 -0.000096728 0.000377252 7 1 -0.000071971 0.000040842 -0.000087433 8 1 0.000024212 0.000002317 -0.000153623 9 6 0.000003672 -0.000063709 0.000389234 10 1 0.000028063 0.000004240 -0.000152925 11 1 0.000033188 0.000093357 -0.000068377 12 6 -0.000088600 0.000087650 -0.000210069 13 1 0.000023757 -0.000006343 0.000048381 14 6 0.000197819 -0.000194245 -0.000128749 15 1 -0.000028003 0.000042878 0.000076535 16 1 -0.000097061 0.000072544 0.000059171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389234 RMS 0.000125328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145091 RMS 0.000057529 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.05D-05 DEPred=-2.26D-05 R= 9.07D-01 SS= 1.41D+00 RLast= 3.67D-02 DXNew= 2.2708D+00 1.0995D-01 Trust test= 9.07D-01 RLast= 3.67D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00324 0.01252 0.01775 Eigenvalues --- 0.02681 0.02681 0.02852 0.03724 0.03730 Eigenvalues --- 0.04644 0.05261 0.05782 0.09175 0.09543 Eigenvalues --- 0.12971 0.12993 0.14741 0.15953 0.15998 Eigenvalues --- 0.16000 0.16000 0.16067 0.20273 0.22000 Eigenvalues --- 0.22005 0.25814 0.28062 0.28519 0.36413 Eigenvalues --- 0.37199 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37283 0.37404 0.47647 Eigenvalues --- 0.53930 0.72396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.68228841D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78039 0.14426 0.07534 Iteration 1 RMS(Cart)= 0.00129896 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02826 0.00002 0.00003 0.00002 0.00005 2.02831 R2 2.03051 0.00002 0.00003 0.00001 0.00004 2.03056 R3 2.48655 -0.00005 -0.00009 -0.00001 -0.00010 2.48645 R4 2.03245 0.00003 0.00017 -0.00010 0.00007 2.03252 R5 2.85500 -0.00015 0.00008 -0.00064 -0.00056 2.85444 R6 2.05088 0.00002 0.00015 -0.00008 0.00007 2.05096 R7 2.04669 0.00005 0.00013 0.00002 0.00016 2.04685 R8 2.97878 0.00008 -0.00098 0.00091 -0.00007 2.97872 R9 2.04669 0.00005 0.00013 0.00002 0.00016 2.04685 R10 2.05088 0.00002 0.00015 -0.00008 0.00007 2.05096 R11 2.85500 -0.00015 0.00008 -0.00064 -0.00056 2.85444 R12 2.03245 0.00003 0.00017 -0.00010 0.00007 2.03252 R13 2.48655 -0.00005 -0.00009 -0.00001 -0.00010 2.48645 R14 2.03051 0.00002 0.00003 0.00001 0.00004 2.03056 R15 2.02826 0.00002 0.00003 0.00002 0.00005 2.02831 A1 2.03092 -0.00011 -0.00031 -0.00032 -0.00062 2.03030 A2 2.12608 0.00006 0.00013 0.00018 0.00031 2.12639 A3 2.12618 0.00005 0.00017 0.00014 0.00031 2.12648 A4 2.08518 -0.00009 -0.00019 -0.00022 -0.00041 2.08477 A5 2.17122 0.00008 0.00034 0.00003 0.00038 2.17161 A6 2.02663 0.00000 -0.00017 0.00018 0.00002 2.02665 A7 1.89603 -0.00001 -0.00019 0.00026 0.00007 1.89610 A8 1.89771 0.00006 0.00016 0.00059 0.00075 1.89846 A9 2.00257 0.00003 -0.00020 0.00032 0.00013 2.00270 A10 1.86891 -0.00007 -0.00069 -0.00040 -0.00109 1.86782 A11 1.89690 0.00002 0.00038 -0.00018 0.00020 1.89710 A12 1.89730 -0.00005 0.00049 -0.00065 -0.00016 1.89714 A13 1.89730 -0.00005 0.00049 -0.00065 -0.00016 1.89714 A14 1.89690 0.00002 0.00038 -0.00018 0.00020 1.89710 A15 2.00257 0.00003 -0.00020 0.00032 0.00013 2.00270 A16 1.86891 -0.00007 -0.00069 -0.00040 -0.00109 1.86782 A17 1.89771 0.00006 0.00016 0.00059 0.00075 1.89846 A18 1.89603 -0.00001 -0.00019 0.00026 0.00007 1.89610 A19 2.02663 0.00000 -0.00017 0.00018 0.00002 2.02665 A20 2.17122 0.00008 0.00034 0.00003 0.00038 2.17161 A21 2.08518 -0.00009 -0.00019 -0.00022 -0.00041 2.08477 A22 2.12618 0.00005 0.00017 0.00014 0.00031 2.12648 A23 2.12608 0.00006 0.00013 0.00018 0.00031 2.12639 A24 2.03092 -0.00011 -0.00031 -0.00032 -0.00062 2.03030 D1 0.00346 0.00009 0.00089 0.00142 0.00231 0.00577 D2 3.12528 0.00010 0.00132 0.00060 0.00192 3.12720 D3 -3.13952 -0.00005 -0.00049 0.00003 -0.00046 -3.13998 D4 -0.01770 -0.00004 -0.00007 -0.00079 -0.00085 -0.01856 D5 -2.12306 0.00003 0.00092 0.00127 0.00219 -2.12087 D6 -0.09483 -0.00002 0.00009 0.00125 0.00134 -0.09350 D7 2.03353 -0.00001 0.00070 0.00108 0.00179 2.03532 D8 0.99936 0.00004 0.00133 0.00047 0.00180 1.00116 D9 3.02759 -0.00001 0.00049 0.00046 0.00095 3.02854 D10 -1.12723 0.00000 0.00111 0.00029 0.00140 -1.12583 D11 -2.12859 -0.00007 -0.00044 -0.00050 -0.00094 -2.12954 D12 2.12612 0.00002 -0.00009 0.00042 0.00033 2.12645 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.02848 -0.00009 -0.00035 -0.00093 -0.00128 2.02720 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.12612 -0.00002 0.00009 -0.00042 -0.00033 -2.12645 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.02848 0.00009 0.00035 0.00093 0.00128 -2.02720 D19 2.12859 0.00007 0.00044 0.00050 0.00094 2.12954 D20 1.12723 0.00000 -0.00111 -0.00029 -0.00140 1.12583 D21 -2.03353 0.00001 -0.00070 -0.00108 -0.00179 -2.03532 D22 -3.02759 0.00001 -0.00049 -0.00046 -0.00095 -3.02854 D23 0.09483 0.00002 -0.00009 -0.00125 -0.00134 0.09350 D24 -0.99936 -0.00004 -0.00133 -0.00047 -0.00180 -1.00116 D25 2.12306 -0.00003 -0.00092 -0.00127 -0.00219 2.12087 D26 0.01770 0.00004 0.00007 0.00079 0.00085 0.01856 D27 -3.12528 -0.00010 -0.00132 -0.00060 -0.00192 -3.12720 D28 3.13952 0.00005 0.00049 -0.00003 0.00046 3.13998 D29 -0.00346 -0.00009 -0.00089 -0.00142 -0.00231 -0.00577 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005631 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.177395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.337333 2.942398 1.645783 2 1 0 -4.774964 2.503618 2.522141 3 1 0 -4.887568 3.744297 1.188836 4 6 0 -3.188018 2.524361 1.160421 5 1 0 -2.670312 1.717381 1.647863 6 6 0 -2.528512 3.086399 -0.076831 7 1 0 -2.391105 2.282071 -0.792440 8 1 0 -3.198142 3.805388 -0.532747 9 6 0 -1.136485 3.781564 0.175418 10 1 0 -1.192823 4.806826 -0.169363 11 1 0 -0.384613 3.284095 -0.428845 12 6 0 -0.679215 3.777233 1.615040 13 1 0 -0.478203 2.812100 2.045094 14 6 0 -0.498659 4.859396 2.341387 15 1 0 -0.686124 5.842459 1.950178 16 1 0 -0.159597 4.808489 3.358490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073337 0.000000 3 H 1.074524 1.824738 0.000000 4 C 1.315772 2.091198 2.092253 0.000000 5 H 2.068726 2.410828 3.038966 1.075563 0.000000 6 C 2.501992 3.484370 2.756789 1.510505 2.206555 7 H 3.188850 4.088804 3.506549 2.123073 2.520299 8 H 2.605474 3.676045 2.412827 2.123193 3.064871 9 C 3.620994 4.514287 3.885747 2.599919 2.963371 10 H 4.081518 5.037926 4.077354 3.310404 3.876848 11 H 4.477145 5.347208 4.806795 3.310896 3.462907 12 C 3.752295 4.384071 4.230007 2.840855 2.865054 13 H 3.881921 4.334153 4.587446 2.865054 2.482246 14 C 4.346741 4.885605 4.672723 3.752295 3.881921 15 H 4.672723 5.309766 4.757526 4.230007 4.587446 16 H 4.885605 5.226234 5.309766 4.384071 4.334153 6 7 8 9 10 6 C 0.000000 7 H 1.085320 0.000000 8 H 1.083148 1.743343 0.000000 9 C 1.576269 2.181582 2.180022 0.000000 10 H 2.180022 2.863300 2.270734 1.083148 0.000000 11 H 2.181582 2.272061 2.863300 1.085320 1.743343 12 C 2.599919 3.310896 3.310404 1.510505 2.123193 13 H 2.963371 3.462907 3.876848 2.206555 3.064871 14 C 3.620994 4.477145 4.081518 2.501992 2.605474 15 H 3.885747 4.806795 4.077354 2.756789 2.412827 16 H 4.514287 5.347208 5.037926 3.484370 3.676045 11 12 13 14 15 11 H 0.000000 12 C 2.123073 0.000000 13 H 2.520299 1.075563 0.000000 14 C 3.188850 1.315772 2.068726 0.000000 15 H 3.506549 2.092253 3.038966 1.074524 0.000000 16 H 4.088804 2.091198 2.410828 1.073337 1.824738 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194360 -0.993008 -2.173371 2 1 0 0.304603 -1.835452 -2.613117 3 1 0 -1.245044 -0.900924 -2.378763 4 6 0 0.444516 -0.123427 -1.420427 5 1 0 1.497209 -0.251970 -1.241123 6 6 0 -0.194360 1.090520 -0.788135 7 1 0 0.325969 1.977169 -1.136030 8 1 0 -1.217512 1.166669 -1.135367 9 6 0 -0.194360 1.090520 0.788135 10 1 0 -1.217512 1.166669 1.135367 11 1 0 0.325969 1.977169 1.136030 12 6 0 0.444516 -0.123427 1.420427 13 1 0 1.497209 -0.251970 1.241123 14 6 0 -0.194360 -0.993008 2.173371 15 1 0 -1.245044 -0.900924 2.378763 16 1 0 0.304603 -1.835452 2.613117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6573577 2.2205678 1.7916186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6200459357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.683025405 A.U. after 8 cycles Convg = 0.8261D-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 0.000043287 -0.000007330 0.000017921 2 1 -0.000022776 0.000000674 -0.000005229 3 1 -0.000018129 0.000007226 0.000012128 4 6 -0.000014585 0.000005361 -0.000091043 5 1 -0.000000443 0.000006875 0.000024571 6 6 -0.000064940 -0.000056075 0.000081269 7 1 0.000003564 0.000005958 -0.000032268 8 1 0.000003666 0.000002176 -0.000020098 9 6 0.000057061 0.000004852 0.000103377 10 1 0.000001934 0.000001311 -0.000020412 11 1 0.000002485 0.000005419 -0.000032464 12 6 0.000029721 0.000027487 -0.000083014 13 1 -0.000012052 0.000001077 0.000022467 14 6 -0.000023587 -0.000040726 0.000005803 15 1 0.000001092 0.000016824 0.000015611 16 1 0.000013703 0.000018891 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103377 RMS 0.000034146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000079669 RMS 0.000019746 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.18D-06 DEPred=-1.18D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 7.95D-03 DXNew= 2.2708D+00 2.3843D-02 Trust test= 1.00D+00 RLast= 7.95D-03 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00323 0.01251 0.01940 Eigenvalues --- 0.02681 0.02681 0.02964 0.03725 0.03727 Eigenvalues --- 0.04857 0.05260 0.05471 0.08759 0.09545 Eigenvalues --- 0.12995 0.13104 0.14334 0.15662 0.15998 Eigenvalues --- 0.16000 0.16000 0.16007 0.20029 0.22000 Eigenvalues --- 0.22003 0.24579 0.27903 0.28519 0.36365 Eigenvalues --- 0.37137 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37296 0.37400 0.46734 Eigenvalues --- 0.53930 0.72203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.06115849D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13901 -0.10112 -0.02146 -0.01643 Iteration 1 RMS(Cart)= 0.00018626 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02831 0.00000 0.00000 0.00002 0.00002 2.02833 R2 2.03056 0.00001 0.00000 0.00003 0.00003 2.03059 R3 2.48645 0.00001 0.00000 0.00002 0.00002 2.48647 R4 2.03252 0.00001 -0.00002 0.00005 0.00003 2.03255 R5 2.85444 -0.00003 -0.00009 -0.00013 -0.00022 2.85422 R6 2.05096 0.00002 -0.00002 0.00007 0.00005 2.05101 R7 2.04685 0.00001 0.00000 0.00004 0.00003 2.04689 R8 2.97872 0.00008 0.00020 0.00010 0.00030 2.97901 R9 2.04685 0.00001 0.00000 0.00004 0.00003 2.04689 R10 2.05096 0.00002 -0.00002 0.00007 0.00005 2.05101 R11 2.85444 -0.00003 -0.00009 -0.00013 -0.00022 2.85422 R12 2.03252 0.00001 -0.00002 0.00005 0.00003 2.03255 R13 2.48645 0.00001 0.00000 0.00002 0.00002 2.48647 R14 2.03056 0.00001 0.00000 0.00003 0.00003 2.03059 R15 2.02831 0.00000 0.00000 0.00002 0.00002 2.02833 A1 2.03030 -0.00003 -0.00002 -0.00020 -0.00023 2.03008 A2 2.12639 0.00001 0.00002 0.00009 0.00010 2.12649 A3 2.12648 0.00002 0.00001 0.00012 0.00013 2.12661 A4 2.08477 -0.00003 -0.00002 -0.00016 -0.00018 2.08459 A5 2.17161 0.00002 -0.00001 0.00017 0.00016 2.17176 A6 2.02665 0.00001 0.00003 0.00000 0.00003 2.02668 A7 1.89610 0.00000 0.00004 0.00019 0.00023 1.89633 A8 1.89846 -0.00001 0.00007 0.00009 0.00016 1.89862 A9 2.00270 0.00006 0.00006 0.00009 0.00014 2.00284 A10 1.86782 0.00000 0.00000 -0.00027 -0.00027 1.86755 A11 1.89710 -0.00002 -0.00006 -0.00006 -0.00012 1.89699 A12 1.89714 -0.00002 -0.00011 -0.00006 -0.00017 1.89696 A13 1.89714 -0.00002 -0.00011 -0.00006 -0.00017 1.89696 A14 1.89710 -0.00002 -0.00006 -0.00006 -0.00012 1.89699 A15 2.00270 0.00006 0.00006 0.00009 0.00014 2.00284 A16 1.86782 0.00000 0.00000 -0.00027 -0.00027 1.86755 A17 1.89846 -0.00001 0.00007 0.00009 0.00016 1.89862 A18 1.89610 0.00000 0.00004 0.00019 0.00023 1.89633 A19 2.02665 0.00001 0.00003 0.00000 0.00003 2.02668 A20 2.17161 0.00002 -0.00001 0.00017 0.00016 2.17176 A21 2.08477 -0.00003 -0.00002 -0.00016 -0.00018 2.08459 A22 2.12648 0.00002 0.00001 0.00012 0.00013 2.12661 A23 2.12639 0.00001 0.00002 0.00009 0.00010 2.12649 A24 2.03030 -0.00003 -0.00002 -0.00020 -0.00023 2.03008 D1 0.00577 -0.00002 0.00015 -0.00087 -0.00072 0.00505 D2 3.12720 -0.00001 0.00014 -0.00020 -0.00007 3.12713 D3 -3.13998 -0.00001 -0.00006 -0.00023 -0.00029 -3.14027 D4 -0.01856 0.00000 -0.00007 0.00044 0.00036 -0.01819 D5 -2.12087 0.00000 0.00001 -0.00023 -0.00022 -2.12110 D6 -0.09350 -0.00001 0.00006 -0.00040 -0.00034 -0.09383 D7 2.03532 -0.00001 0.00001 -0.00036 -0.00034 2.03498 D8 1.00116 0.00001 -0.00001 0.00041 0.00041 1.00157 D9 3.02854 0.00000 0.00005 0.00025 0.00029 3.02884 D10 -1.12583 0.00000 0.00000 0.00029 0.00029 -1.12554 D11 -2.12954 -0.00001 -0.00005 -0.00012 -0.00017 -2.12971 D12 2.12645 0.00002 0.00005 0.00026 0.00031 2.12676 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.02720 -0.00003 -0.00010 -0.00038 -0.00048 2.02672 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.12645 -0.00002 -0.00005 -0.00026 -0.00031 -2.12676 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.02720 0.00003 0.00010 0.00038 0.00048 -2.02672 D19 2.12954 0.00001 0.00005 0.00012 0.00017 2.12971 D20 1.12583 0.00000 0.00000 -0.00029 -0.00029 1.12554 D21 -2.03532 0.00001 -0.00001 0.00036 0.00034 -2.03498 D22 -3.02854 0.00000 -0.00005 -0.00025 -0.00029 -3.02884 D23 0.09350 0.00001 -0.00006 0.00040 0.00034 0.09383 D24 -1.00116 -0.00001 0.00001 -0.00041 -0.00041 -1.00157 D25 2.12087 0.00000 -0.00001 0.00023 0.00022 2.12110 D26 0.01856 0.00000 0.00007 -0.00044 -0.00036 0.01819 D27 -3.12720 0.00001 -0.00014 0.00020 0.00007 -3.12713 D28 3.13998 0.00001 0.00006 0.00023 0.00029 3.14027 D29 -0.00577 0.00002 -0.00015 0.00087 0.00072 -0.00505 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-9.066649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5105 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0831 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5763 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0831 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0853 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5105 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0756 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3278 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8333 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8385 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4485 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4238 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.1184 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6388 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.774 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.746 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 107.0181 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.696 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6978 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6978 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.696 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.746 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 107.0181 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.774 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6388 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.1184 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4238 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.4485 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8385 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8333 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3278 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3306 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.1752 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9079 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0632 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -121.5172 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -5.3569 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 116.6151 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.3623 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 173.5226 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.5053 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -122.0134 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 121.8366 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 0.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 116.15 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 0.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -121.8366 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 0.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -116.15 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 122.0134 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.5053 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -116.6151 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -173.5226 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 5.3569 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.3623 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 121.5172 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0632 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1752 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9079 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.337333 2.942398 1.645783 2 1 0 -4.774964 2.503618 2.522141 3 1 0 -4.887568 3.744297 1.188836 4 6 0 -3.188018 2.524361 1.160421 5 1 0 -2.670312 1.717381 1.647863 6 6 0 -2.528512 3.086399 -0.076831 7 1 0 -2.391105 2.282071 -0.792440 8 1 0 -3.198142 3.805388 -0.532747 9 6 0 -1.136485 3.781564 0.175418 10 1 0 -1.192823 4.806826 -0.169363 11 1 0 -0.384613 3.284095 -0.428845 12 6 0 -0.679215 3.777233 1.615040 13 1 0 -0.478203 2.812100 2.045094 14 6 0 -0.498659 4.859396 2.341387 15 1 0 -0.686124 5.842459 1.950178 16 1 0 -0.159597 4.808489 3.358490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073337 0.000000 3 H 1.074524 1.824738 0.000000 4 C 1.315772 2.091198 2.092253 0.000000 5 H 2.068726 2.410828 3.038966 1.075563 0.000000 6 C 2.501992 3.484370 2.756789 1.510505 2.206555 7 H 3.188850 4.088804 3.506549 2.123073 2.520299 8 H 2.605474 3.676045 2.412827 2.123193 3.064871 9 C 3.620994 4.514287 3.885747 2.599919 2.963371 10 H 4.081518 5.037926 4.077354 3.310404 3.876848 11 H 4.477145 5.347208 4.806795 3.310896 3.462907 12 C 3.752295 4.384071 4.230007 2.840855 2.865054 13 H 3.881921 4.334153 4.587446 2.865054 2.482246 14 C 4.346741 4.885605 4.672723 3.752295 3.881921 15 H 4.672723 5.309766 4.757526 4.230007 4.587446 16 H 4.885605 5.226234 5.309766 4.384071 4.334153 6 7 8 9 10 6 C 0.000000 7 H 1.085320 0.000000 8 H 1.083148 1.743343 0.000000 9 C 1.576269 2.181582 2.180022 0.000000 10 H 2.180022 2.863300 2.270734 1.083148 0.000000 11 H 2.181582 2.272061 2.863300 1.085320 1.743343 12 C 2.599919 3.310896 3.310404 1.510505 2.123193 13 H 2.963371 3.462907 3.876848 2.206555 3.064871 14 C 3.620994 4.477145 4.081518 2.501992 2.605474 15 H 3.885747 4.806795 4.077354 2.756789 2.412827 16 H 4.514287 5.347208 5.037926 3.484370 3.676045 11 12 13 14 15 11 H 0.000000 12 C 2.123073 0.000000 13 H 2.520299 1.075563 0.000000 14 C 3.188850 1.315772 2.068726 0.000000 15 H 3.506549 2.092253 3.038966 1.074524 0.000000 16 H 4.088804 2.091198 2.410828 1.073337 1.824738 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194360 -0.993008 -2.173371 2 1 0 0.304603 -1.835452 -2.613117 3 1 0 -1.245044 -0.900924 -2.378763 4 6 0 0.444516 -0.123427 -1.420427 5 1 0 1.497209 -0.251970 -1.241123 6 6 0 -0.194360 1.090520 -0.788135 7 1 0 0.325969 1.977169 -1.136030 8 1 0 -1.217512 1.166669 -1.135367 9 6 0 -0.194360 1.090520 0.788135 10 1 0 -1.217512 1.166669 1.135367 11 1 0 0.325969 1.977169 1.136030 12 6 0 0.444516 -0.123427 1.420427 13 1 0 1.497209 -0.251970 1.241123 14 6 0 -0.194360 -0.993008 2.173371 15 1 0 -1.245044 -0.900924 2.378763 16 1 0 0.304603 -1.835452 2.613117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6573577 2.2205678 1.7916186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17055 -11.16997 -11.16891 -11.16853 -11.15426 Alpha occ. eigenvalues -- -11.15424 -1.09485 -1.04823 -0.97384 -0.86739 Alpha occ. eigenvalues -- -0.77448 -0.73384 -0.65967 -0.62207 -0.60855 Alpha occ. eigenvalues -- -0.58591 -0.56072 -0.52194 -0.49430 -0.48284 Alpha occ. eigenvalues -- -0.45680 -0.35933 -0.35720 Alpha virt. eigenvalues -- 0.18069 0.20819 0.27379 0.27746 0.30856 Alpha virt. eigenvalues -- 0.31411 0.33360 0.33517 0.35614 0.38018 Alpha virt. eigenvalues -- 0.41247 0.43391 0.45786 0.46625 0.58424 Alpha virt. eigenvalues -- 0.58879 0.63455 0.84358 0.93005 0.94801 Alpha virt. eigenvalues -- 0.95189 0.97839 1.01084 1.01899 1.08049 Alpha virt. eigenvalues -- 1.08246 1.08909 1.10400 1.12356 1.13131 Alpha virt. eigenvalues -- 1.17536 1.20611 1.27062 1.31018 1.32947 Alpha virt. eigenvalues -- 1.34756 1.35954 1.37639 1.40344 1.41665 Alpha virt. eigenvalues -- 1.42754 1.46252 1.59597 1.69095 1.69386 Alpha virt. eigenvalues -- 1.76533 1.92016 1.96150 2.14991 2.23624 Alpha virt. eigenvalues -- 2.65476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188413 0.395923 0.400212 0.549233 -0.040877 -0.080412 2 H 0.395923 0.467935 -0.021761 -0.051132 -0.002059 0.002691 3 H 0.400212 -0.021761 0.470746 -0.055182 0.002321 -0.001795 4 C 0.549233 -0.051132 -0.055182 5.264869 0.399246 0.272953 5 H -0.040877 -0.002059 0.002321 0.399246 0.460018 -0.040185 6 C -0.080412 0.002691 -0.001795 0.272953 -0.040185 5.449594 7 H 0.001019 -0.000069 0.000068 -0.050428 -0.000617 0.386936 8 H 0.001160 0.000068 0.002469 -0.051275 0.002229 0.394200 9 C 0.001362 -0.000067 0.000012 -0.065262 -0.000009 0.219713 10 H -0.000008 0.000001 -0.000005 0.002641 -0.000007 -0.038785 11 H -0.000034 0.000001 -0.000001 0.002741 0.000061 -0.045257 12 C 0.000061 0.000013 0.000023 -0.015126 0.000221 -0.065262 13 H -0.000010 -0.000002 0.000001 0.000221 0.001109 -0.000009 14 C -0.000239 0.000005 -0.000006 0.000061 -0.000010 0.001362 15 H -0.000006 0.000000 0.000000 0.000023 0.000001 0.000012 16 H 0.000005 0.000000 0.000000 0.000013 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001019 0.001160 0.001362 -0.000008 -0.000034 0.000061 2 H -0.000069 0.000068 -0.000067 0.000001 0.000001 0.000013 3 H 0.000068 0.002469 0.000012 -0.000005 -0.000001 0.000023 4 C -0.050428 -0.051275 -0.065262 0.002641 0.002741 -0.015126 5 H -0.000617 0.002229 -0.000009 -0.000007 0.000061 0.000221 6 C 0.386936 0.394200 0.219713 -0.038785 -0.045257 -0.065262 7 H 0.508864 -0.024090 -0.045257 0.001907 -0.003622 0.002741 8 H -0.024090 0.491274 -0.038785 -0.004433 0.001907 0.002641 9 C -0.045257 -0.038785 5.449594 0.394200 0.386936 0.272953 10 H 0.001907 -0.004433 0.394200 0.491274 -0.024090 -0.051275 11 H -0.003622 0.001907 0.386936 -0.024090 0.508864 -0.050428 12 C 0.002741 0.002641 0.272953 -0.051275 -0.050428 5.264869 13 H 0.000061 -0.000007 -0.040185 0.002229 -0.000617 0.399246 14 C -0.000034 -0.000008 -0.080412 0.001160 0.001019 0.549233 15 H -0.000001 -0.000005 -0.001795 0.002469 0.000068 -0.055182 16 H 0.000001 0.000001 0.002691 0.000068 -0.000069 -0.051132 13 14 15 16 1 C -0.000010 -0.000239 -0.000006 0.000005 2 H -0.000002 0.000005 0.000000 0.000000 3 H 0.000001 -0.000006 0.000000 0.000000 4 C 0.000221 0.000061 0.000023 0.000013 5 H 0.001109 -0.000010 0.000001 -0.000002 6 C -0.000009 0.001362 0.000012 -0.000067 7 H 0.000061 -0.000034 -0.000001 0.000001 8 H -0.000007 -0.000008 -0.000005 0.000001 9 C -0.040185 -0.080412 -0.001795 0.002691 10 H 0.002229 0.001160 0.002469 0.000068 11 H -0.000617 0.001019 0.000068 -0.000069 12 C 0.399246 0.549233 -0.055182 -0.051132 13 H 0.460018 -0.040877 0.002321 -0.002059 14 C -0.040877 5.188413 0.400212 0.395923 15 H 0.002321 0.400212 0.470746 -0.021761 16 H -0.002059 0.395923 -0.021761 0.467935 Mulliken atomic charges: 1 1 C -0.415800 2 H 0.208456 3 H 0.202898 4 C -0.203595 5 H 0.218558 6 C -0.455690 7 H 0.222520 8 H 0.222653 9 C -0.455690 10 H 0.222653 11 H 0.222520 12 C -0.203595 13 H 0.218558 14 C -0.415800 15 H 0.202898 16 H 0.208456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004447 4 C 0.014963 6 C -0.010517 9 C -0.010517 12 C 0.014963 14 C -0.004447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.2026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0662 Y= 0.3589 Z= 0.0000 Tot= 0.3650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4206 YY= -38.3390 ZZ= -41.5596 XY= -0.4721 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3525 YY= 0.4341 ZZ= -2.7865 XY= -0.4721 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4835 YYY= 0.6912 ZZZ= 0.0000 XYY= 1.9223 XXY= -0.5437 XXZ= 0.0000 XZZ= -4.2050 YZZ= -7.8836 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2356 YYYY= -255.8820 ZZZZ= -702.3283 XXXY= 3.5867 XXXZ= 0.0000 YYYX= 4.4110 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6050 XXZZ= -118.9680 YYZZ= -137.1751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7058 N-N= 2.186200459357D+02 E-N=-9.754949566465D+02 KE= 2.312656756272D+02 Symmetry A' KE= 1.162287903096D+02 Symmetry A" KE= 1.150368853175D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\07-Mar-2013\0\\# opt hf/3-21g geom=connectivity\\1,5-hexadiene gauche optimisation\\0,1 \C,-4.3373326175,2.9423980737,1.6457828099\H,-4.7749635003,2.503618220 2,2.5221412586\H,-4.8875675807,3.7442971809,1.1888358224\C,-3.18801755 98,2.5243611892,1.1604207452\H,-2.670312079,1.7173811823,1.6478625322\ C,-2.5285120531,3.0863988371,-0.0768306606\H,-2.3911047568,2.282071480 3,-0.79244016\H,-3.1981424702,3.8053877922,-0.5327467458\C,-1.13648481 49,3.7815641967,0.1754180698\H,-1.19282263,4.8068257308,-0.1693634945\ H,-0.3846133229,3.2840945019,-0.4288446046\C,-0.6792154245,3.777233468 4,1.6150398332\H,-0.4782030437,2.8120998947,2.0450937831\C,-0.49865915 62,4.8593956325,2.3413873788\H,-0.6861235874,5.8424589442,1.9501779025 \H,-0.1595968544,4.8084890778,3.3584901063\\Version=EM64L-G09RevC.01\S tate=1-A'\HF=-231.6830254\RMSD=8.261e-09\RMSF=3.415e-05\Dipole=0.04947 17,-0.0542951,-0.1233778\Quadrupole=-1.4174735,0.7975431,0.6199304,-1. 2829717,-0.0746372,-0.8272334\PG=CS [X(C6H10)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 1 minutes 28.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 12:06:45 2013.