Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64168/Gau-14265.inp -scrdir=/home/scan-user-1/run/64168/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14266. 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 22-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2785352.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; -------------------------- anti hexadene optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.23123 4.28703 -1.24255 H -1.65355 3.65582 -1.9963 C -1.22384 5.63172 -1.41087 H -1.64032 6.06221 -2.2975 H -0.80153 6.26292 -0.65712 C -0.63182 3.66744 0.03354 H -1.1555 4.03802 0.88988 H 0.40257 3.93137 0.10623 C -0.16802 1.51505 1.2486 H 0.30764 2.14242 1.9732 C -0.24092 0.17795 1.45697 H -0.71535 -0.4545 0.73598 H 0.17739 -0.24677 2.34552 C -0.76744 2.13464 -0.02749 H -0.24374 1.76398 -0.88379 H -1.80184 1.87079 -0.10023 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,14) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.3552 estimate D2E/DX2 ! ! R11 R(9,14) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,14) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A15 A(11,9,14) 120.2269 estimate D2E/DX2 ! ! A16 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A17 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A18 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A19 A(6,14,9) 109.4712 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4757 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4668 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.4668 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.4756 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 180.0 estimate D2E/DX2 ! ! D11 D(1,6,14,9) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 60.0027 estimate D2E/DX2 ! ! D13 D(1,6,14,16) -59.9973 estimate D2E/DX2 ! ! D14 D(7,6,14,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -179.9973 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 60.0027 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -59.9973 estimate D2E/DX2 ! ! D19 D(8,6,14,16) -179.9973 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -180.0 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 0.0 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -180.0 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -3.7625 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 116.2402 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -123.7598 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 176.2375 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -63.7598 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 56.2402 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231232 4.287029 -1.242554 2 1 0 -1.653545 3.655824 -1.996299 3 6 0 -1.223840 5.631716 -1.410865 4 1 0 -1.640317 6.062210 -2.297500 5 1 0 -0.801527 6.262922 -0.657120 6 6 0 -0.631818 3.667439 0.033538 7 1 0 -1.155500 4.038018 0.889884 8 1 0 0.402570 3.931365 0.106233 9 6 0 -0.168023 1.515047 1.248598 10 1 0 0.307642 2.142415 1.973203 11 6 0 -0.240920 0.177948 1.456966 12 1 0 -0.715347 -0.454502 0.735976 13 1 0 0.177386 -0.246770 2.345524 14 6 0 -0.767438 2.134637 -0.027494 15 1 0 -0.243738 1.763976 -0.883794 16 1 0 -1.801844 1.870793 -0.100235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.953671 2.799641 3.806812 2.732895 8 H 2.148263 2.953671 2.799641 3.806812 2.732895 9 C 3.875582 4.161617 5.013428 5.951399 5.155133 10 H 4.160360 4.679060 5.096329 6.115410 5.012726 11 C 5.015244 5.100605 6.239726 7.118910 6.466108 12 H 5.163606 5.023974 6.473758 7.247419 6.860898 13 H 5.950953 6.118331 7.115511 8.041452 7.235346 14 C 2.514809 2.641096 3.788348 4.619597 4.176161 15 H 2.733066 2.608507 4.024651 4.735379 4.539055 16 H 2.732890 2.608330 4.024473 4.735192 4.538893 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 2.514809 2.732978 2.732978 0.000000 10 H 2.640186 2.628245 2.587456 1.070000 0.000000 11 C 3.788865 4.007266 4.040632 1.355200 2.103938 12 H 4.182199 4.516653 4.569698 2.107479 3.053066 13 H 4.617480 4.717508 4.745729 2.103938 2.421527 14 C 1.540000 2.148263 2.148263 1.540000 2.271265 15 H 2.148319 3.024650 2.468895 2.148207 2.934223 16 H 2.148207 2.468797 3.024570 2.148319 2.970328 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.511867 2.699859 3.492135 0.000000 15 H 2.827482 2.787062 3.827393 1.070000 0.000000 16 H 2.779763 2.699392 3.792513 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889222 0.433532 0.004306 2 1 0 -1.798030 1.499409 0.026437 3 6 0 -3.116286 -0.141230 -0.018669 4 1 0 -3.993925 0.470844 -0.014678 5 1 0 -3.207478 -1.207107 -0.040800 6 6 0 -0.626077 -0.447396 -0.001437 7 1 0 -0.613845 -1.047590 -0.887167 8 1 0 -0.630220 -1.082460 0.859711 9 6 0 1.888568 -0.431403 0.022454 10 1 0 1.795838 -1.496672 0.061213 11 6 0 3.117177 0.137959 -0.031522 12 1 0 3.216236 1.202652 -0.070440 13 1 0 3.991169 -0.479314 -0.035234 14 6 0 0.625424 0.449525 0.028198 15 1 0 0.613287 1.049720 0.913928 16 1 0 0.629471 1.084589 -0.832952 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9042138 1.2883036 1.2283602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5675463836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.677501545 A.U. after 11 cycles Convg = 0.4711D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17723 -11.17719 -11.16572 -11.16553 -11.15947 Alpha occ. eigenvalues -- -11.15944 -1.09368 -1.04157 -0.97229 -0.85515 Alpha occ. eigenvalues -- -0.77476 -0.75047 -0.64026 -0.63478 -0.61812 Alpha occ. eigenvalues -- -0.58758 -0.55941 -0.52221 -0.50141 -0.48901 Alpha occ. eigenvalues -- -0.45698 -0.35328 -0.35169 Alpha virt. eigenvalues -- 0.16400 0.19000 0.28296 0.29562 0.30509 Alpha virt. eigenvalues -- 0.31515 0.32397 0.34207 0.36241 0.37138 Alpha virt. eigenvalues -- 0.39488 0.42008 0.45205 0.46746 0.50818 Alpha virt. eigenvalues -- 0.57536 0.57794 0.88728 0.89922 0.94294 Alpha virt. eigenvalues -- 0.95803 0.99950 1.00077 1.03410 1.05498 Alpha virt. eigenvalues -- 1.06824 1.09127 1.09858 1.10183 1.14879 Alpha virt. eigenvalues -- 1.19891 1.22249 1.29197 1.33249 1.34061 Alpha virt. eigenvalues -- 1.37833 1.39291 1.41014 1.41752 1.43986 Alpha virt. eigenvalues -- 1.44232 1.46531 1.59007 1.64505 1.66192 Alpha virt. eigenvalues -- 1.74320 1.76116 2.01756 2.05429 2.15400 Alpha virt. eigenvalues -- 2.63589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283294 0.400092 0.540424 -0.050344 -0.054669 0.272732 2 H 0.400092 0.446017 -0.039394 -0.001360 0.001979 -0.032998 3 C 0.540424 -0.039394 5.217650 0.394022 0.400658 -0.088023 4 H -0.050344 -0.001360 0.394022 0.463915 -0.018997 0.002554 5 H -0.054669 0.001979 0.400658 -0.018997 0.463582 -0.001159 6 C 0.272732 -0.032998 -0.088023 0.002554 -0.001159 5.444986 7 H -0.044519 0.001581 -0.001810 -0.000015 0.000756 0.387721 8 H -0.044695 0.001582 -0.001809 -0.000015 0.000754 0.388074 9 C 0.004549 0.000062 -0.000074 0.000000 0.000001 -0.076099 10 H 0.000062 0.000002 -0.000001 0.000000 0.000000 -0.003170 11 C -0.000073 -0.000001 0.000000 0.000000 0.000000 0.003426 12 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 14 C -0.075997 -0.003173 0.003470 -0.000069 0.000008 0.243208 15 H -0.000667 0.001101 0.000054 0.000000 0.000002 -0.044585 16 H -0.000669 0.001091 0.000055 0.000000 0.000002 -0.044118 7 8 9 10 11 12 1 C -0.044519 -0.044695 0.004549 0.000062 -0.000073 0.000001 2 H 0.001581 0.001582 0.000062 0.000002 -0.000001 0.000000 3 C -0.001810 -0.001809 -0.000074 -0.000001 0.000000 0.000000 4 H -0.000015 -0.000015 0.000000 0.000000 0.000000 0.000000 5 H 0.000756 0.000754 0.000001 0.000000 0.000000 0.000000 6 C 0.387721 0.388074 -0.076099 -0.003170 0.003426 0.000007 7 H 0.488637 -0.023782 -0.000572 0.000992 0.000056 0.000002 8 H -0.023782 0.489793 -0.000766 0.001211 0.000053 0.000002 9 C -0.000572 -0.000766 5.282206 0.400177 0.540936 -0.054160 10 H 0.000992 0.001211 0.400177 0.446532 -0.039630 0.001976 11 C 0.000056 0.000053 0.540936 -0.039630 5.216921 0.400385 12 H 0.000002 0.000002 -0.054160 0.001976 0.400385 0.463393 13 H -0.000001 0.000000 -0.050587 -0.001388 0.394071 -0.019112 14 C -0.044226 -0.044357 0.272420 -0.033209 -0.087148 -0.001124 15 H 0.003158 -0.001931 -0.044741 0.001548 -0.001863 0.000663 16 H -0.001896 0.003138 -0.044476 0.001623 -0.001665 0.000833 13 14 15 16 1 C 0.000000 -0.075997 -0.000667 -0.000669 2 H 0.000000 -0.003173 0.001101 0.001091 3 C 0.000000 0.003470 0.000054 0.000055 4 H 0.000000 -0.000069 0.000000 0.000000 5 H 0.000000 0.000008 0.000002 0.000002 6 C -0.000070 0.243208 -0.044585 -0.044118 7 H -0.000001 -0.044226 0.003158 -0.001896 8 H 0.000000 -0.044357 -0.001931 0.003138 9 C -0.050587 0.272420 -0.044741 -0.044476 10 H -0.001388 -0.033209 0.001548 0.001623 11 C 0.394071 -0.087148 -0.001863 -0.001665 12 H -0.019112 -0.001124 0.000663 0.000833 13 H 0.464401 0.002551 -0.000024 -0.000007 14 C 0.002551 5.444820 0.387326 0.388482 15 H -0.000024 0.387326 0.490017 -0.023747 16 H -0.000007 0.388482 -0.023747 0.488536 Mulliken atomic charges: 1 1 C -0.229522 2 H 0.223419 3 C -0.425222 4 H 0.210310 5 H 0.207082 6 C -0.452486 7 H 0.233917 8 H 0.232748 9 C -0.228876 10 H 0.223274 11 C -0.425468 12 H 0.207134 13 H 0.210165 14 C -0.452983 15 H 0.233690 16 H 0.232818 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006102 3 C -0.007830 6 C 0.014179 9 C -0.005602 11 C -0.008170 14 C 0.013524 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 962.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.0002 Z= 0.0090 Tot= 0.0091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2515 YY= -35.9554 ZZ= -42.4258 XY= 0.0308 XZ= -0.0504 YZ= -0.0545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0406 YY= 3.2556 ZZ= -3.2149 XY= 0.0308 XZ= -0.0504 YZ= -0.0545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= 0.0043 ZZZ= 0.1304 XYY= 0.0006 XXY= 0.0214 XXZ= -0.5653 XZZ= 0.0114 YZZ= 0.0012 YYZ= 0.0453 XYZ= -0.4526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.3766 YYYY= -107.9817 ZZZZ= -56.5320 XXXY= -8.7087 XXXZ= -1.2553 YYYX= 0.4245 YYYZ= -0.2826 ZZZX= 0.0322 ZZZY= 0.1001 XXYY= -196.7701 XXZZ= -235.6793 YYZZ= -27.9849 XXYZ= -0.2833 YYXZ= -0.0820 ZZXY= 2.2202 N-N= 2.105675463836D+02 E-N=-9.592098292955D+02 KE= 2.311341506930D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010265041 0.059873245 0.012210873 2 1 -0.000297016 -0.004334300 -0.000010619 3 6 -0.004330813 -0.054743894 -0.001154813 4 1 0.000447270 0.005815033 0.000097063 5 1 -0.000066601 0.005278298 -0.000844839 6 6 -0.016866156 -0.012031669 -0.031692278 7 1 -0.003753361 0.004053541 0.008378815 8 1 0.009374787 0.003210291 0.001727871 9 6 -0.013523592 -0.059253015 -0.010235477 10 1 0.000737930 0.004308891 -0.000166999 11 6 0.007097778 0.054312157 -0.000540350 12 1 -0.000343325 -0.004891811 0.000871748 13 1 -0.000643920 -0.005817607 0.000104144 14 6 0.017171384 0.011539639 0.031593351 15 1 0.003913056 -0.003957027 -0.008558178 16 1 -0.009182462 -0.003361770 -0.001780312 ------------------------------------------------------------------- Cartesian Forces: Max 0.059873245 RMS 0.018863381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043282096 RMS 0.009100927 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=-1.46635049D-02 EMin= 2.36824051D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03400848 RMS(Int)= 0.00065135 Iteration 2 RMS(Cart)= 0.00142818 RMS(Int)= 0.00011044 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00268 0.00000 0.00693 0.00693 2.02894 R2 2.56096 -0.04310 0.00000 -0.07780 -0.07780 2.48316 R3 2.91018 -0.00609 0.00000 -0.02032 -0.02032 2.88986 R4 2.02201 0.00209 0.00000 0.00539 0.00539 2.02740 R5 2.02201 0.00249 0.00000 0.00644 0.00644 2.02845 R6 2.02201 0.00995 0.00000 0.02570 0.02570 2.04771 R7 2.02201 0.00997 0.00000 0.02577 0.02577 2.04778 R8 2.91018 0.00618 0.00000 0.02061 0.02061 2.93079 R9 2.02201 0.00274 0.00000 0.00708 0.00708 2.02909 R10 2.56096 -0.04328 0.00000 -0.07813 -0.07813 2.48282 R11 2.91018 -0.00629 0.00000 -0.02099 -0.02099 2.88919 R12 2.02201 0.00246 0.00000 0.00635 0.00635 2.02835 R13 2.02201 0.00214 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.01013 0.00000 0.02619 0.02619 2.04820 R15 2.02201 0.00983 0.00000 0.02540 0.02540 2.04740 A1 2.09440 -0.00421 0.00000 -0.01289 -0.01289 2.08151 A2 2.09440 -0.01112 0.00000 -0.05246 -0.05246 2.04194 A3 2.09440 0.01533 0.00000 0.06535 0.06535 2.15974 A4 2.09440 0.00416 0.00000 0.02379 0.02379 2.11819 A5 2.09440 0.00270 0.00000 0.01548 0.01548 2.10987 A6 2.09440 -0.00686 0.00000 -0.03927 -0.03927 2.05512 A7 1.91063 -0.00383 0.00000 -0.01229 -0.01256 1.89807 A8 1.91063 -0.00389 0.00000 -0.01278 -0.01307 1.89757 A9 1.91063 0.01316 0.00000 0.06290 0.06270 1.97333 A10 1.91063 0.00092 0.00000 -0.01838 -0.01873 1.89191 A11 1.91063 -0.00321 0.00000 -0.00991 -0.01011 1.90053 A12 1.91063 -0.00315 0.00000 -0.00954 -0.00973 1.90091 A13 2.09241 -0.00386 0.00000 -0.01140 -0.01140 2.08102 A14 2.09241 -0.01074 0.00000 -0.05080 -0.05080 2.04162 A15 2.09836 0.01459 0.00000 0.06219 0.06219 2.16055 A16 2.09836 0.00217 0.00000 0.01241 0.01241 2.11077 A17 2.09241 0.00442 0.00000 0.02532 0.02532 2.11774 A18 2.09241 -0.00659 0.00000 -0.03773 -0.03773 2.05468 A19 1.91063 0.01307 0.00000 0.06248 0.06228 1.97291 A20 1.91071 -0.00324 0.00000 -0.01010 -0.01031 1.90040 A21 1.91056 -0.00307 0.00000 -0.00909 -0.00926 1.90129 A22 1.91056 -0.00373 0.00000 -0.01155 -0.01183 1.89873 A23 1.91071 -0.00393 0.00000 -0.01325 -0.01354 1.89717 A24 1.91063 0.00090 0.00000 -0.01848 -0.01883 1.89181 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D5 -2.09440 -0.00180 0.00000 -0.01912 -0.01905 -2.11345 D6 2.09440 0.00180 0.00000 0.01874 0.01866 2.11306 D7 0.00000 -0.00002 0.00000 -0.00027 -0.00026 -0.00026 D8 1.04720 -0.00180 0.00000 -0.01914 -0.01907 1.02813 D9 -1.04720 0.00180 0.00000 0.01873 0.01865 -1.02855 D10 3.14159 -0.00002 0.00000 -0.00028 -0.00027 3.14132 D11 3.14159 0.00004 0.00000 0.00064 0.00063 -3.14096 D12 1.04724 -0.00141 0.00000 -0.01729 -0.01729 1.02996 D13 -1.04715 0.00135 0.00000 0.01710 0.01711 -1.03004 D14 -1.04720 0.00144 0.00000 0.01804 0.01803 -1.02917 D15 -3.14155 -0.00001 0.00000 0.00011 0.00011 -3.14143 D16 1.04724 0.00275 0.00000 0.03450 0.03452 1.08176 D17 1.04720 -0.00133 0.00000 -0.01638 -0.01640 1.03080 D18 -1.04715 -0.00277 0.00000 -0.03431 -0.03432 -1.08147 D19 -3.14155 -0.00001 0.00000 0.00008 0.00008 -3.14146 D20 3.14159 -0.00008 0.00000 -0.00165 -0.00164 3.13995 D21 0.00000 -0.00006 0.00000 -0.00108 -0.00107 -0.00107 D22 0.00000 -0.00013 0.00000 -0.00334 -0.00335 -0.00335 D23 -3.14159 -0.00010 0.00000 -0.00277 -0.00278 3.13881 D24 -0.06567 -0.00013 0.00000 -0.00911 -0.00913 -0.07480 D25 2.02877 0.00162 0.00000 0.00970 0.00965 2.03842 D26 -2.16002 -0.00198 0.00000 -0.02813 -0.02804 -2.18806 D27 3.07592 -0.00009 0.00000 -0.00742 -0.00745 3.06847 D28 -1.11282 0.00166 0.00000 0.01139 0.01132 -1.10150 D29 0.98158 -0.00193 0.00000 -0.02644 -0.02637 0.95521 Item Value Threshold Converged? Maximum Force 0.043282 0.000450 NO RMS Force 0.009101 0.000300 NO Maximum Displacement 0.102664 0.001800 NO RMS Displacement 0.033059 0.001200 NO Predicted change in Energy=-7.706817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220125 4.341357 -1.230031 2 1 0 -1.637904 3.695169 -1.978805 3 6 0 -1.231071 5.640884 -1.424419 4 1 0 -1.648588 6.068717 -2.315289 5 1 0 -0.820541 6.310904 -0.693158 6 6 0 -0.639956 3.673913 0.017577 7 1 0 -1.163162 4.049726 0.888905 8 1 0 0.405630 3.945440 0.102968 9 6 0 -0.177758 1.461032 1.237551 10 1 0 0.302826 2.101249 1.953161 11 6 0 -0.237009 0.169300 1.470215 12 1 0 -0.712173 -0.495530 0.774284 13 1 0 0.185579 -0.257510 2.359279 14 6 0 -0.757154 2.127695 -0.010396 15 1 0 -0.233652 1.751908 -0.881878 16 1 0 -1.802433 1.855813 -0.095902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073667 0.000000 3 C 1.314031 2.063653 0.000000 4 H 2.084500 2.397304 1.072851 0.000000 5 H 2.080149 3.027052 1.073408 1.837287 0.000000 6 C 1.529248 2.232015 2.509530 3.492089 2.737057 7 H 2.139669 2.928285 2.808534 3.818222 2.780870 8 H 2.139326 2.927874 2.808243 3.817863 2.780779 9 C 3.933416 4.179515 5.066233 6.001398 5.259475 10 H 4.179733 4.665552 5.127368 6.145607 5.097662 11 C 5.065955 5.127377 6.269393 7.150225 6.537583 12 H 5.260300 5.098866 6.539046 7.315167 6.963668 13 H 6.000727 6.145546 7.149428 8.076936 7.312573 14 C 2.569465 2.665958 3.816616 4.651757 4.239036 15 H 2.792773 2.636558 4.051336 4.763565 4.600489 16 H 2.793431 2.637352 4.051934 4.764232 4.600942 6 7 8 9 10 6 C 0.000000 7 H 1.083602 0.000000 8 H 1.083637 1.757749 0.000000 9 C 2.568815 2.791759 2.792831 0.000000 10 H 2.666195 2.660512 2.614349 1.073749 0.000000 11 C 3.815080 4.031549 4.067134 1.313854 2.063271 12 H 4.238169 4.569013 4.628429 2.080468 3.027083 13 H 4.649856 4.746935 4.775369 2.084148 2.396335 14 C 1.550906 2.160507 2.160813 1.528892 2.231549 15 H 2.160603 3.046249 2.488008 2.140027 2.906423 16 H 2.160952 2.488326 3.046577 2.138578 2.948052 11 12 13 14 15 11 C 0.000000 12 H 1.073359 0.000000 13 H 1.072932 1.837069 0.000000 14 C 2.509595 2.738440 3.491892 0.000000 15 H 2.834961 2.832461 3.836485 1.083860 0.000000 16 H 2.783451 2.733990 3.800821 1.083438 1.757734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926349 0.396947 0.004381 2 1 0 -1.816164 1.464641 0.029891 3 6 0 -3.132512 -0.123897 -0.019480 4 1 0 -4.008434 0.495571 -0.013976 5 1 0 -3.272907 -1.187772 -0.045262 6 6 0 -0.642207 -0.433439 -0.001909 7 1 0 -0.628698 -1.047287 -0.894770 8 1 0 -0.646378 -1.087007 0.862441 9 6 0 1.926217 -0.396242 0.023090 10 1 0 1.816022 -1.463341 0.068852 11 6 0 3.132024 0.122465 -0.033351 12 1 0 3.273829 1.185330 -0.081392 13 1 0 4.007088 -0.498378 -0.033622 14 6 0 0.642711 0.434465 0.030282 15 1 0 0.629157 1.048285 0.923474 16 1 0 0.647183 1.088168 -0.833715 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9913553 1.2638920 1.2102006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6411954633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.684906220 A.U. after 11 cycles Convg = 0.1655D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001830637 -0.004174711 0.004198014 2 1 -0.000389983 -0.002516773 -0.000459348 3 6 -0.000089933 -0.001013241 -0.000034459 4 1 0.000482472 0.001901597 0.000708738 5 1 -0.000250581 0.003219890 -0.000925221 6 6 -0.002713620 -0.003418155 -0.004614159 7 1 0.001039223 0.000405197 0.001877796 8 1 0.000956109 0.000379570 0.001930169 9 6 -0.001776124 0.004397379 -0.004107675 10 1 0.000776592 0.002454690 0.000200586 11 6 -0.000005814 0.000745342 0.000251121 12 1 0.000019447 -0.003144820 0.000974961 13 1 -0.000576841 -0.001888997 -0.000705872 14 6 0.002472618 0.003437519 0.004601274 15 1 -0.000853051 -0.000288804 -0.001785407 16 1 -0.000921150 -0.000495686 -0.002110517 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614159 RMS 0.002151585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005087178 RMS 0.001871653 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= -7.40D-03 DEPred=-7.71D-03 R= 9.61D-01 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7790D-01 Trust test= 9.61D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03948 Eigenvalues --- 0.03950 0.05279 0.05317 0.09245 0.09272 Eigenvalues --- 0.12788 0.12790 0.14717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.21046 0.22000 Eigenvalues --- 0.22022 0.24050 0.28030 0.28519 0.29145 Eigenvalues --- 0.36567 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37393 Eigenvalues --- 0.53929 0.60223 RFO step: Lambda=-1.05628008D-03 EMin= 2.36749956D-03 Quartic linear search produced a step of -0.00610. Iteration 1 RMS(Cart)= 0.03073865 RMS(Int)= 0.00043217 Iteration 2 RMS(Cart)= 0.00054378 RMS(Int)= 0.00001784 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00199 -0.00004 0.00578 0.00574 2.03468 R2 2.48316 0.00410 0.00047 0.00197 0.00244 2.48560 R3 2.88986 -0.00457 0.00012 -0.01732 -0.01720 2.87266 R4 2.02740 -0.00002 -0.00003 0.00034 0.00031 2.02770 R5 2.02845 0.00128 -0.00004 0.00388 0.00384 2.03228 R6 2.04771 0.00115 -0.00016 0.00490 0.00474 2.05245 R7 2.04778 0.00117 -0.00016 0.00496 0.00480 2.05258 R8 2.93079 -0.00509 -0.00013 -0.01617 -0.01630 2.91449 R9 2.02909 0.00194 -0.00004 0.00568 0.00564 2.03473 R10 2.48282 0.00433 0.00048 0.00238 0.00285 2.48568 R11 2.88919 -0.00447 0.00013 -0.01703 -0.01690 2.87229 R12 2.02835 0.00131 -0.00004 0.00393 0.00389 2.03225 R13 2.02755 -0.00006 -0.00003 0.00024 0.00020 2.02775 R14 2.04820 0.00112 -0.00016 0.00487 0.00471 2.05290 R15 2.04740 0.00118 -0.00015 0.00496 0.00480 2.05220 A1 2.08151 0.00076 0.00008 0.00532 0.00540 2.08691 A2 2.04194 -0.00260 0.00032 -0.01827 -0.01795 2.02398 A3 2.15974 0.00184 -0.00040 0.01295 0.01255 2.17229 A4 2.11819 0.00072 -0.00015 0.00615 0.00601 2.12420 A5 2.10987 0.00279 -0.00009 0.01831 0.01822 2.12809 A6 2.05512 -0.00351 0.00024 -0.02447 -0.02423 2.03090 A7 1.89807 0.00189 0.00008 0.01200 0.01207 1.91014 A8 1.89757 0.00191 0.00008 0.01185 0.01192 1.90949 A9 1.97333 -0.00415 -0.00038 -0.01203 -0.01238 1.96095 A10 1.89191 -0.00148 0.00011 -0.01520 -0.01513 1.87677 A11 1.90053 0.00096 0.00006 0.00170 0.00180 1.90233 A12 1.90091 0.00092 0.00006 0.00125 0.00135 1.90226 A13 2.08102 0.00084 0.00007 0.00578 0.00585 2.08687 A14 2.04162 -0.00257 0.00031 -0.01804 -0.01773 2.02389 A15 2.16055 0.00173 -0.00038 0.01225 0.01187 2.17242 A16 2.11077 0.00267 -0.00008 0.01736 0.01728 2.12805 A17 2.11774 0.00079 -0.00015 0.00669 0.00654 2.12427 A18 2.05468 -0.00346 0.00023 -0.02405 -0.02382 2.03087 A19 1.97291 -0.00409 -0.00038 -0.01176 -0.01211 1.96081 A20 1.90040 0.00096 0.00006 0.00110 0.00119 1.90159 A21 1.90129 0.00088 0.00006 0.00168 0.00177 1.90307 A22 1.89873 0.00178 0.00007 0.01056 0.01062 1.90935 A23 1.89717 0.00198 0.00008 0.01315 0.01323 1.91040 A24 1.89181 -0.00147 0.00011 -0.01516 -0.01509 1.87672 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D3 3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14153 D4 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012 D5 -2.11345 0.00017 0.00012 -0.00371 -0.00356 -2.11700 D6 2.11306 -0.00019 -0.00011 0.00107 0.00092 2.11397 D7 -0.00026 0.00001 0.00000 -0.00098 -0.00098 -0.00124 D8 1.02813 0.00017 0.00012 -0.00365 -0.00350 1.02463 D9 -1.02855 -0.00019 -0.00011 0.00112 0.00097 -1.02758 D10 3.14132 0.00001 0.00000 -0.00093 -0.00093 3.14039 D11 -3.14096 -0.00007 0.00000 -0.00203 -0.00203 3.14019 D12 1.02996 -0.00033 0.00011 -0.00850 -0.00839 1.02156 D13 -1.03004 0.00038 -0.00010 0.00813 0.00803 -1.02201 D14 -1.02917 0.00029 -0.00011 0.00652 0.00641 -1.02276 D15 -3.14143 0.00003 0.00000 0.00005 0.00005 -3.14139 D16 1.08176 0.00074 -0.00021 0.01668 0.01647 1.09823 D17 1.03080 -0.00042 0.00010 -0.01006 -0.00996 1.02084 D18 -1.08147 -0.00067 0.00021 -0.01653 -0.01632 -1.09779 D19 -3.14146 0.00004 0.00000 0.00010 0.00010 -3.14136 D20 3.13995 -0.00002 0.00001 -0.00019 -0.00017 3.13978 D21 -0.00107 -0.00004 0.00001 -0.00075 -0.00073 -0.00180 D22 -0.00335 -0.00006 0.00002 -0.00331 -0.00330 -0.00665 D23 3.13881 -0.00008 0.00002 -0.00387 -0.00386 3.13495 D24 -0.07480 -0.00017 0.00006 -0.04982 -0.04976 -0.12456 D25 2.03842 -0.00037 -0.00006 -0.04871 -0.04879 1.98963 D26 -2.18806 -0.00001 0.00017 -0.05350 -0.05329 -2.24134 D27 3.06847 -0.00013 0.00005 -0.04679 -0.04675 3.02172 D28 -1.10150 -0.00034 -0.00007 -0.04567 -0.04578 -1.14728 D29 0.95521 0.00003 0.00016 -0.05047 -0.05028 0.90493 Item Value Threshold Converged? Maximum Force 0.005087 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.096453 0.001800 NO RMS Displacement 0.030773 0.001200 NO Predicted change in Energy=-5.386275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209875 4.333800 -1.213407 2 1 0 -1.612689 3.670887 -1.960119 3 6 0 -1.239168 5.633220 -1.415220 4 1 0 -1.655904 6.055853 -2.309126 5 1 0 -0.847765 6.329619 -0.695220 6 6 0 -0.635711 3.668657 0.027062 7 1 0 -1.160075 4.030346 0.906755 8 1 0 0.409650 3.943915 0.133048 9 6 0 -0.171026 1.466383 1.212574 10 1 0 0.339764 2.116746 1.902120 11 6 0 -0.256701 0.180394 1.475390 12 1 0 -0.759252 -0.502957 0.814330 13 1 0 0.172117 -0.243723 2.362888 14 6 0 -0.746927 2.131340 -0.026948 15 1 0 -0.222077 1.770302 -0.906913 16 1 0 -1.791852 1.855286 -0.133153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076704 0.000000 3 C 1.315324 2.070551 0.000000 4 H 2.089260 2.410754 1.073013 0.000000 5 H 2.093545 3.042028 1.075439 1.825577 0.000000 6 C 1.520146 2.214358 2.510746 3.492460 2.765389 7 H 2.142347 2.924558 2.822592 3.832808 2.819666 8 H 2.141919 2.923312 2.823028 3.832886 2.821117 9 C 3.897008 4.123616 5.040709 5.972476 5.267704 10 H 4.125921 4.598296 5.085603 6.101955 5.089666 11 C 5.038746 5.081828 6.249334 7.127507 6.547814 12 H 5.263934 5.083985 6.546287 7.319696 6.997904 13 H 5.971056 6.099024 7.127712 8.053200 7.321270 14 C 2.544178 2.618569 3.799048 4.629944 4.252329 15 H 2.764273 2.579781 4.026783 4.731597 4.606915 16 H 2.765624 2.581920 4.027646 4.732663 4.607262 6 7 8 9 10 6 C 0.000000 7 H 1.086110 0.000000 8 H 1.086177 1.752178 0.000000 9 C 2.543890 2.765076 2.764186 0.000000 10 H 2.622179 2.627192 2.544219 1.076732 0.000000 11 C 3.795956 3.995193 4.050926 1.315364 2.070587 12 H 4.247048 4.551927 4.648134 2.093540 3.042033 13 H 4.627676 4.707730 4.750255 2.089362 2.410855 14 C 1.542281 2.156088 2.156085 1.519948 2.214139 15 H 2.155726 3.045822 2.491022 2.141774 2.885543 16 H 2.156535 2.492275 3.046284 2.142266 2.958798 11 12 13 14 15 11 C 0.000000 12 H 1.075419 0.000000 13 H 1.073039 1.825563 0.000000 14 C 2.510683 2.765397 3.492403 0.000000 15 H 2.864328 2.901542 3.860477 1.086349 0.000000 16 H 2.783768 2.743228 3.806998 1.085980 1.752176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909250 0.387777 0.007532 2 1 0 -1.779094 1.455701 0.051018 3 6 0 -3.123179 -0.117148 -0.031238 4 1 0 -3.994826 0.508534 -0.020715 5 1 0 -3.297015 -1.177533 -0.075192 6 6 0 -0.633204 -0.438305 -0.004299 7 1 0 -0.604885 -1.046975 -0.903384 8 1 0 -0.631803 -1.112433 0.847364 9 6 0 1.909817 -0.387117 0.038163 10 1 0 1.781525 -1.453234 0.117467 11 6 0 3.121773 0.115748 -0.053876 12 1 0 3.293628 1.174137 -0.136375 13 1 0 3.993689 -0.509682 -0.050648 14 6 0 0.634088 0.439114 0.048038 15 1 0 0.605164 1.047440 0.947626 16 1 0 0.633336 1.113623 -0.803073 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0029910 1.2750353 1.2208641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1549834714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.685493768 A.U. after 11 cycles Convg = 0.1454D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262465 -0.001055154 0.000610763 2 1 -0.000005156 0.000462167 -0.000094948 3 6 -0.000119007 0.000565284 -0.000279907 4 1 -0.000025494 0.000252940 -0.000086996 5 1 -0.000123071 -0.000005696 -0.000237983 6 6 -0.000428686 0.000131710 -0.000334779 7 1 0.000477419 -0.000064105 -0.000018619 8 1 -0.000272298 -0.000001754 0.000324915 9 6 -0.000207326 0.001003811 -0.000710976 10 1 0.000325316 -0.000497818 -0.000118070 11 6 -0.000217341 -0.000487488 0.000454218 12 1 0.000054796 0.000022619 0.000278031 13 1 0.000037935 -0.000241473 0.000064314 14 6 -0.000053302 -0.000100145 0.000652371 15 1 -0.000155684 0.000232826 0.000000813 16 1 0.000449435 -0.000217725 -0.000503145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055154 RMS 0.000371885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000901472 RMS 0.000266506 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.88D-04 DEPred=-5.39D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3088D-01 Trust test= 1.09D+00 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03980 Eigenvalues --- 0.03982 0.05078 0.05325 0.09146 0.09164 Eigenvalues --- 0.12734 0.12735 0.14834 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16517 0.20534 0.21971 Eigenvalues --- 0.22000 0.24203 0.28380 0.28521 0.30612 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.37733 Eigenvalues --- 0.53931 0.59580 RFO step: Lambda=-2.33142886D-04 EMin= 2.04836647D-03 Quartic linear search produced a step of 0.11841. Iteration 1 RMS(Cart)= 0.06238577 RMS(Int)= 0.00193027 Iteration 2 RMS(Cart)= 0.00275342 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 -0.00022 0.00068 -0.00012 0.00056 2.03524 R2 2.48560 0.00090 0.00029 0.00089 0.00118 2.48678 R3 2.87266 0.00017 -0.00204 -0.00090 -0.00293 2.86973 R4 2.02770 0.00018 0.00004 0.00064 0.00068 2.02838 R5 2.03228 -0.00021 0.00045 -0.00024 0.00021 2.03250 R6 2.05245 -0.00027 0.00056 -0.00007 0.00049 2.05294 R7 2.05258 -0.00023 0.00057 0.00005 0.00061 2.05319 R8 2.91449 0.00026 -0.00193 0.00013 -0.00180 2.91268 R9 2.03473 -0.00022 0.00067 -0.00014 0.00053 2.03526 R10 2.48568 0.00086 0.00034 0.00083 0.00117 2.48685 R11 2.87229 0.00006 -0.00200 -0.00133 -0.00333 2.86896 R12 2.03225 -0.00021 0.00046 -0.00025 0.00021 2.03246 R13 2.02775 0.00016 0.00002 0.00058 0.00061 2.02836 R14 2.05290 -0.00015 0.00056 0.00028 0.00083 2.05374 R15 2.05220 -0.00033 0.00057 -0.00025 0.00032 2.05252 A1 2.08691 -0.00071 0.00064 -0.00417 -0.00353 2.08338 A2 2.02398 0.00014 -0.00213 -0.00055 -0.00268 2.02131 A3 2.17229 0.00056 0.00149 0.00472 0.00620 2.17849 A4 2.12420 0.00015 0.00071 0.00185 0.00256 2.12675 A5 2.12809 0.00010 0.00216 0.00222 0.00438 2.13247 A6 2.03090 -0.00025 -0.00287 -0.00407 -0.00693 2.02396 A7 1.91014 0.00011 0.00143 0.00257 0.00400 1.91414 A8 1.90949 0.00007 0.00141 0.00202 0.00343 1.91291 A9 1.96095 0.00006 -0.00147 0.00126 -0.00020 1.96075 A10 1.87677 -0.00020 -0.00179 -0.00564 -0.00744 1.86934 A11 1.90233 -0.00004 0.00021 -0.00031 -0.00010 1.90223 A12 1.90226 -0.00002 0.00016 -0.00025 -0.00009 1.90217 A13 2.08687 -0.00067 0.00069 -0.00386 -0.00316 2.08371 A14 2.02389 0.00010 -0.00210 -0.00080 -0.00290 2.02099 A15 2.17242 0.00057 0.00141 0.00465 0.00606 2.17848 A16 2.12805 0.00010 0.00205 0.00213 0.00417 2.13222 A17 2.12427 0.00014 0.00077 0.00183 0.00261 2.12688 A18 2.03087 -0.00024 -0.00282 -0.00396 -0.00678 2.02408 A19 1.96081 0.00008 -0.00143 0.00132 -0.00011 1.96069 A20 1.90159 -0.00003 0.00014 -0.00054 -0.00040 1.90119 A21 1.90307 -0.00002 0.00021 0.00019 0.00039 1.90346 A22 1.90935 0.00005 0.00126 0.00149 0.00275 1.91210 A23 1.91040 0.00009 0.00157 0.00260 0.00417 1.91457 A24 1.87672 -0.00019 -0.00179 -0.00539 -0.00718 1.86953 D1 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00008 D2 3.14152 0.00000 0.00000 -0.00012 -0.00013 3.14139 D3 3.14153 0.00000 -0.00001 -0.00018 -0.00019 3.14134 D4 -0.00012 -0.00001 -0.00001 -0.00025 -0.00026 -0.00038 D5 -2.11700 -0.00008 -0.00042 -0.00663 -0.00705 -2.12405 D6 2.11397 0.00006 0.00011 -0.00249 -0.00238 2.11159 D7 -0.00124 -0.00001 -0.00012 -0.00441 -0.00452 -0.00576 D8 1.02463 -0.00008 -0.00041 -0.00651 -0.00692 1.01770 D9 -1.02758 0.00006 0.00011 -0.00236 -0.00225 -1.02983 D10 3.14039 -0.00001 -0.00011 -0.00429 -0.00440 3.13600 D11 3.14019 -0.00003 -0.00024 -0.00030 -0.00054 3.13966 D12 1.02156 -0.00012 -0.00099 -0.00267 -0.00366 1.01790 D13 -1.02201 0.00013 0.00095 0.00399 0.00494 -1.01707 D14 -1.02276 0.00012 0.00076 0.00356 0.00432 -1.01844 D15 -3.14139 0.00003 0.00001 0.00119 0.00120 -3.14019 D16 1.09823 0.00028 0.00195 0.00785 0.00980 1.10802 D17 1.02084 -0.00015 -0.00118 -0.00350 -0.00468 1.01616 D18 -1.09779 -0.00024 -0.00193 -0.00588 -0.00781 -1.10560 D19 -3.14136 0.00001 0.00001 0.00078 0.00079 -3.14057 D20 3.13978 -0.00008 -0.00002 -0.00305 -0.00307 3.13672 D21 -0.00180 -0.00003 -0.00009 -0.00118 -0.00126 -0.00306 D22 -0.00665 -0.00008 -0.00039 -0.00381 -0.00421 -0.01086 D23 3.13495 -0.00004 -0.00046 -0.00194 -0.00240 3.13255 D24 -0.12456 -0.00027 -0.00589 -0.12165 -0.12754 -0.25210 D25 1.98963 -0.00023 -0.00578 -0.12043 -0.12621 1.86342 D26 -2.24134 -0.00037 -0.00631 -0.12457 -0.13088 -2.37222 D27 3.02172 -0.00027 -0.00554 -0.12090 -0.12644 2.89528 D28 -1.14728 -0.00022 -0.00542 -0.11968 -0.12511 -1.27239 D29 0.90493 -0.00036 -0.00595 -0.12382 -0.12977 0.77516 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.243823 0.001800 NO RMS Displacement 0.062384 0.001200 NO Predicted change in Energy=-1.376647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203248 4.333766 -1.211149 2 1 0 -1.575378 3.670128 -1.973405 3 6 0 -1.267778 5.634467 -1.400193 4 1 0 -1.682124 6.056872 -2.295749 5 1 0 -0.909995 6.337970 -0.669518 6 6 0 -0.631834 3.664758 0.026609 7 1 0 -1.172767 4.000919 0.906717 8 1 0 0.405130 3.962218 0.155871 9 6 0 -0.132772 1.458395 1.185198 10 1 0 0.457584 2.089371 1.828083 11 6 0 -0.304095 0.192851 1.502775 12 1 0 -0.888278 -0.475801 0.895813 13 1 0 0.131095 -0.233470 2.386496 14 6 0 -0.706503 2.127204 -0.051095 15 1 0 -0.163905 1.791881 -0.931014 16 1 0 -1.742624 1.828541 -0.181377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077000 0.000000 3 C 1.315950 2.069255 0.000000 4 H 2.091596 2.410777 1.073373 0.000000 5 H 2.096711 3.043063 1.075551 1.822039 0.000000 6 C 1.518595 2.211416 2.513949 3.495520 2.776333 7 H 2.144078 2.926879 2.828310 3.839553 2.831143 8 H 2.143286 2.922593 2.831320 3.841178 2.838136 9 C 3.893091 4.116995 5.041037 5.971890 5.277717 10 H 4.127058 4.591628 5.095718 6.109452 5.114575 11 C 5.032001 5.078528 6.242362 7.121410 6.545873 12 H 5.260269 5.088541 6.538428 7.313828 6.991295 13 H 5.965163 6.095808 7.122397 8.048576 7.321674 14 C 2.541928 2.613587 3.799472 4.629536 4.260799 15 H 2.760414 2.570340 4.025435 4.728386 4.614320 16 H 2.761795 2.575031 4.024433 4.727897 4.611562 6 7 8 9 10 6 C 0.000000 7 H 1.086372 0.000000 8 H 1.086502 1.747864 0.000000 9 C 2.541541 2.761082 2.760069 0.000000 10 H 2.629446 2.676001 2.511295 1.077011 0.000000 11 C 3.786901 3.951109 4.065129 1.315982 2.069485 12 H 4.238574 4.485764 4.681499 2.096580 3.043120 13 H 4.620315 4.671173 4.759683 2.091686 2.411226 14 C 1.541326 2.155369 2.155422 1.518187 2.210846 15 H 2.154917 3.045473 2.493087 2.142553 2.843830 16 H 2.156109 2.495579 3.046172 2.143865 2.991133 11 12 13 14 15 11 C 0.000000 12 H 1.075532 0.000000 13 H 1.073360 1.822081 0.000000 14 C 2.513596 2.775844 3.495168 0.000000 15 H 2.915455 3.000732 3.898069 1.086790 0.000000 16 H 2.753400 2.683326 3.789021 1.086149 1.748043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907157 0.382348 0.015405 2 1 0 -1.778896 1.447991 0.104199 3 6 0 -3.122024 -0.116981 -0.065169 4 1 0 -3.994071 0.508523 -0.044940 5 1 0 -3.302319 -1.173485 -0.155180 6 6 0 -0.629342 -0.437926 -0.006277 7 1 0 -0.582099 -1.017123 -0.924156 8 1 0 -0.636442 -1.145587 0.818133 9 6 0 1.910103 -0.379659 0.078912 10 1 0 1.790061 -1.437654 0.240743 11 6 0 3.115974 0.111829 -0.111146 12 1 0 3.286853 1.160000 -0.281169 13 1 0 3.989274 -0.512216 -0.107164 14 6 0 0.632763 0.440668 0.097886 15 1 0 0.585191 1.018558 1.017067 16 1 0 0.640542 1.149321 -0.725199 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7798810 1.2759718 1.2236126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1763557109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.685812255 A.U. after 11 cycles Convg = 0.2888D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258470 -0.000208377 -0.000648472 2 1 0.000045913 0.000530321 -0.000019585 3 6 0.000029913 0.000743060 0.000105545 4 1 -0.000064378 -0.000464463 -0.000136105 5 1 0.000057927 -0.000567511 0.000173714 6 6 0.000212249 0.001007500 0.001425899 7 1 -0.000051096 -0.000109192 -0.000433976 8 1 -0.000218174 -0.000053680 -0.000398862 9 6 -0.000007015 0.000323340 0.000200110 10 1 0.000598282 -0.000594020 -0.000438441 11 6 -0.000831955 -0.000568383 0.000300653 12 1 -0.000067347 0.000622717 -0.000103511 13 1 0.000328875 0.000396587 -0.000003946 14 6 -0.001062823 -0.001100906 -0.000454406 15 1 0.000703108 0.000447158 0.000336620 16 1 0.000584991 -0.000404149 0.000094762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425899 RMS 0.000503537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000867022 RMS 0.000326727 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.18D-04 DEPred=-1.38D-04 R= 2.31D+00 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4236D-01 Trust test= 2.31D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- -0.00234 0.00237 0.00237 0.01236 0.01253 Eigenvalues --- 0.02651 0.02676 0.02681 0.02681 0.03959 Eigenvalues --- 0.03965 0.04310 0.05319 0.09091 0.09151 Eigenvalues --- 0.12734 0.12742 0.14061 0.15168 0.15993 Eigenvalues --- 0.16000 0.16000 0.16031 0.20080 0.21951 Eigenvalues --- 0.21999 0.23893 0.27185 0.28489 0.29063 Eigenvalues --- 0.36253 0.37161 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37379 Eigenvalues --- 0.53923 0.57990 Use linear search instead of GDIIS. RFO step: Lambda=-2.98903460D-03 EMin=-2.34356696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10112838 RMS(Int)= 0.06203809 Iteration 2 RMS(Cart)= 0.09536286 RMS(Int)= 0.00555410 Iteration 3 RMS(Cart)= 0.00729435 RMS(Int)= 0.00005796 Iteration 4 RMS(Cart)= 0.00003860 RMS(Int)= 0.00004510 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03524 -0.00033 0.00000 0.00064 0.00064 2.03588 R2 2.48678 -0.00031 0.00000 -0.00607 -0.00607 2.48071 R3 2.86973 0.00051 0.00000 -0.00394 -0.00394 2.86578 R4 2.02838 -0.00004 0.00000 -0.00166 -0.00166 2.02672 R5 2.03250 -0.00023 0.00000 0.00064 0.00064 2.03314 R6 2.05294 -0.00036 0.00000 -0.00014 -0.00014 2.05281 R7 2.05319 -0.00027 0.00000 0.00105 0.00105 2.05424 R8 2.91268 0.00087 0.00000 0.00330 0.00330 2.91599 R9 2.03526 -0.00028 0.00000 0.00133 0.00133 2.03658 R10 2.48685 -0.00031 0.00000 -0.00562 -0.00562 2.48122 R11 2.86896 -0.00011 0.00000 -0.01527 -0.01527 2.85369 R12 2.03246 -0.00029 0.00000 -0.00020 -0.00020 2.03226 R13 2.02836 -0.00003 0.00000 -0.00135 -0.00135 2.02701 R14 2.05374 -0.00006 0.00000 0.00373 0.00373 2.05746 R15 2.05252 -0.00046 0.00000 -0.00121 -0.00121 2.05132 A1 2.08338 -0.00016 0.00000 0.00535 0.00535 2.08873 A2 2.02131 0.00069 0.00000 0.00502 0.00502 2.02633 A3 2.17849 -0.00052 0.00000 -0.01037 -0.01037 2.16812 A4 2.12675 -0.00029 0.00000 -0.00796 -0.00796 2.11879 A5 2.13247 -0.00041 0.00000 -0.00281 -0.00281 2.12966 A6 2.02396 0.00070 0.00000 0.01077 0.01077 2.03474 A7 1.91414 -0.00018 0.00000 -0.00325 -0.00325 1.91089 A8 1.91291 -0.00028 0.00000 -0.00829 -0.00829 1.90462 A9 1.96075 0.00035 0.00000 -0.00494 -0.00496 1.95579 A10 1.86934 0.00021 0.00000 0.01284 0.01282 1.88215 A11 1.90223 -0.00009 0.00000 0.00167 0.00165 1.90388 A12 1.90217 -0.00002 0.00000 0.00294 0.00289 1.90506 A13 2.08371 -0.00007 0.00000 0.00876 0.00859 2.09230 A14 2.02099 0.00050 0.00000 -0.00036 -0.00053 2.02046 A15 2.17848 -0.00043 0.00000 -0.00856 -0.00873 2.16975 A16 2.13222 -0.00041 0.00000 -0.00335 -0.00336 2.12886 A17 2.12688 -0.00029 0.00000 -0.00740 -0.00741 2.11947 A18 2.02408 0.00069 0.00000 0.01077 0.01076 2.03484 A19 1.96069 0.00028 0.00000 -0.00765 -0.00769 1.95300 A20 1.90119 -0.00007 0.00000 -0.00067 -0.00079 1.90040 A21 1.90346 0.00006 0.00000 0.00943 0.00941 1.91287 A22 1.91210 -0.00025 0.00000 -0.01072 -0.01077 1.90133 A23 1.91457 -0.00025 0.00000 -0.00486 -0.00482 1.90975 A24 1.86953 0.00022 0.00000 0.01572 0.01567 1.88520 D1 -0.00008 -0.00001 0.00000 -0.00061 -0.00061 -0.00069 D2 3.14139 -0.00001 0.00000 -0.00117 -0.00117 3.14022 D3 3.14134 -0.00001 0.00000 -0.00152 -0.00152 3.13981 D4 -0.00038 -0.00001 0.00000 -0.00209 -0.00209 -0.00247 D5 -2.12405 -0.00003 0.00000 -0.01891 -0.01892 -2.14298 D6 2.11159 -0.00002 0.00000 -0.02772 -0.02770 2.08390 D7 -0.00576 -0.00004 0.00000 -0.02237 -0.02238 -0.02814 D8 1.01770 -0.00003 0.00000 -0.01802 -0.01803 0.99967 D9 -1.02983 -0.00002 0.00000 -0.02683 -0.02681 -1.05664 D10 3.13600 -0.00004 0.00000 -0.02148 -0.02149 3.11451 D11 3.13966 -0.00006 0.00000 -0.00937 -0.00935 3.13030 D12 1.01790 0.00012 0.00000 0.00967 0.00968 1.02758 D13 -1.01707 -0.00014 0.00000 -0.01400 -0.01403 -1.03110 D14 -1.01844 -0.00011 0.00000 -0.01558 -0.01557 -1.03401 D15 -3.14019 0.00007 0.00000 0.00345 0.00346 -3.13673 D16 1.10802 -0.00020 0.00000 -0.02021 -0.02025 1.08777 D17 1.01616 0.00007 0.00000 0.00233 0.00236 1.01852 D18 -1.10560 0.00025 0.00000 0.02137 0.02139 -1.08420 D19 -3.14057 -0.00001 0.00000 -0.00230 -0.00231 3.14031 D20 3.13672 -0.00008 0.00000 -0.00194 -0.00189 3.13483 D21 -0.00306 -0.00010 0.00000 -0.01000 -0.00995 -0.01300 D22 -0.01086 -0.00018 0.00000 -0.03724 -0.03729 -0.04815 D23 3.13255 -0.00020 0.00000 -0.04530 -0.04535 3.08720 D24 -0.25210 -0.00053 0.00000 -0.41733 -0.41732 -0.66942 D25 1.86342 -0.00061 0.00000 -0.43073 -0.43065 1.43277 D26 -2.37222 -0.00063 0.00000 -0.42080 -0.42077 -2.79300 D27 2.89528 -0.00044 0.00000 -0.38320 -0.38326 2.51202 D28 -1.27239 -0.00052 0.00000 -0.39659 -0.39659 -1.66898 D29 0.77516 -0.00054 0.00000 -0.38667 -0.38672 0.38844 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.716054 0.001800 NO RMS Displacement 0.197352 0.001200 NO Predicted change in Energy=-2.570678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183143 4.319659 -1.214733 2 1 0 -1.449209 3.669817 -2.031785 3 6 0 -1.347350 5.616456 -1.335701 4 1 0 -1.742122 6.048235 -2.234572 5 1 0 -1.095559 6.299695 -0.543660 6 6 0 -0.629388 3.641885 0.023723 7 1 0 -1.241002 3.901656 0.883077 8 1 0 0.377686 4.006693 0.209226 9 6 0 -0.025961 1.436083 1.105391 10 1 0 0.798098 1.944601 1.578472 11 6 0 -0.444324 0.285764 1.580493 12 1 0 -1.267197 -0.247430 1.138760 13 1 0 0.024519 -0.172728 2.429341 14 6 0 -0.592454 2.106300 -0.123558 15 1 0 0.025227 1.849425 -0.982564 16 1 0 -1.595314 1.733958 -0.307850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077339 0.000000 3 C 1.312738 2.069858 0.000000 4 H 2.083387 2.404952 1.072496 0.000000 5 H 2.092499 3.042341 1.075891 1.827693 0.000000 6 C 1.516508 2.213142 2.502485 3.482613 2.757388 7 H 2.139832 2.931471 2.806212 3.818201 2.794158 8 H 2.135836 2.910869 2.820263 3.825393 2.827568 9 C 3.877764 4.105737 5.018019 5.947479 5.245772 10 H 4.167519 4.589195 5.155373 6.150759 5.201560 11 C 4.963008 5.050758 6.142957 7.031719 6.411201 12 H 5.138511 5.042847 6.365103 7.158234 6.762014 13 H 5.909253 6.069487 7.040755 7.973299 7.210102 14 C 2.537427 2.611502 3.789506 4.617030 4.244309 15 H 2.759732 2.566837 4.024823 4.724516 4.610174 16 H 2.770951 2.596314 4.023898 4.727239 4.599055 6 7 8 9 10 6 C 0.000000 7 H 1.086298 0.000000 8 H 1.087058 1.756491 0.000000 9 C 2.529762 2.757680 2.752105 0.000000 10 H 2.708456 2.910596 2.510738 1.077714 0.000000 11 C 3.704232 3.767726 4.049863 1.313006 2.072524 12 H 4.095959 4.157039 4.654808 2.091889 3.043647 13 H 4.556959 4.537961 4.745651 2.084147 2.409457 14 C 1.543074 2.158062 2.159493 1.510106 2.203789 15 H 2.157324 3.048870 2.489658 2.129090 2.676806 16 H 2.164056 2.498551 3.053755 2.132803 3.054668 11 12 13 14 15 11 C 0.000000 12 H 1.075427 0.000000 13 H 1.072647 1.827487 0.000000 14 C 2.498016 2.754773 3.477344 0.000000 15 H 3.038877 3.250719 3.966132 1.088763 0.000000 16 H 2.643460 2.475124 3.708305 1.085509 1.759183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895321 0.372292 0.040101 2 1 0 -1.792070 1.422613 0.256489 3 6 0 -3.088914 -0.135331 -0.162223 4 1 0 -3.970325 0.473989 -0.116490 5 1 0 -3.235495 -1.178257 -0.382137 6 6 0 -0.608565 -0.428863 -0.006856 7 1 0 -0.517986 -0.912532 -0.975310 8 1 0 -0.645366 -1.206646 0.751691 9 6 0 1.911303 -0.349144 0.201952 10 1 0 1.860391 -1.327879 0.650230 11 6 0 3.048712 0.087923 -0.287187 12 1 0 3.136273 1.056053 -0.747189 13 1 0 3.941698 -0.504611 -0.241889 14 6 0 0.633349 0.454741 0.233915 15 1 0 0.541576 0.933924 1.207243 16 1 0 0.677925 1.233633 -0.520850 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9398664 1.2977472 1.2568674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8924914560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687506156 A.U. after 13 cycles Convg = 0.2672D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208684 -0.002743262 -0.000059918 2 1 0.000190172 0.000787875 0.000246208 3 6 -0.001019512 0.003576906 -0.001348694 4 1 -0.000167979 0.001218341 -0.000176629 5 1 -0.000242883 -0.000166055 -0.000642546 6 6 -0.001049512 -0.000518819 -0.000649533 7 1 0.001367078 -0.000340876 -0.000048916 8 1 -0.000828416 -0.000723302 0.000960530 9 6 0.002488697 0.001053886 -0.002955674 10 1 0.000121484 -0.000982379 -0.000639255 11 6 -0.001021787 -0.002661291 0.002983471 12 1 0.000760710 -0.000019091 0.000242057 13 1 -0.001056373 -0.000522160 0.001093955 14 6 0.000282606 0.001039359 0.002141686 15 1 -0.000872992 0.000912721 0.000329261 16 1 0.000840022 0.000088147 -0.001476002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576906 RMS 0.001290348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004951669 RMS 0.001254948 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= -1.69D-03 DEPred=-2.57D-03 R= 6.59D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0007D+00 Trust test= 6.59D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532825 trying DSYEV. Eigenvalues --- -1.34798 0.00001 0.00237 0.00238 0.01254 Eigenvalues --- 0.01488 0.02676 0.02681 0.02681 0.02986 Eigenvalues --- 0.04023 0.04039 0.05329 0.06914 0.09090 Eigenvalues --- 0.09916 0.12693 0.12737 0.15206 0.15657 Eigenvalues --- 0.15992 0.16000 0.16000 0.17384 0.21648 Eigenvalues --- 0.21976 0.22071 0.24932 0.28444 0.29004 Eigenvalues --- 0.35962 0.36998 0.37206 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37361 Eigenvalues --- 0.48045 0.53939 RFO step: Lambda=-1.34804868D+00 EMin=-1.34797562D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.95D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.87D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18743340 RMS(Int)= 0.00898342 Iteration 2 RMS(Cart)= 0.01607712 RMS(Int)= 0.00089145 Iteration 3 RMS(Cart)= 0.00007388 RMS(Int)= 0.00088936 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03588 -0.00071 0.00000 -0.02239 -0.02239 2.01349 R2 2.48071 0.00495 0.00000 0.25561 0.25561 2.73633 R3 2.86578 0.00319 0.00000 0.15147 0.15147 3.01725 R4 2.02672 0.00070 0.00000 0.04092 0.04092 2.06764 R5 2.03314 -0.00064 0.00000 -0.02313 -0.02313 2.01001 R6 2.05281 -0.00089 0.00000 -0.02953 -0.02953 2.02328 R7 2.05424 -0.00085 0.00000 -0.03211 -0.03211 2.02213 R8 2.91599 0.00096 0.00000 0.00883 0.00883 2.92482 R9 2.03658 -0.00065 0.00000 -0.02210 -0.02210 2.01449 R10 2.48122 0.00479 0.00000 0.24750 0.24750 2.72873 R11 2.85369 0.00246 0.00000 0.14818 0.14818 3.00187 R12 2.03226 -0.00067 0.00000 -0.02173 -0.02173 2.01053 R13 2.02701 0.00063 0.00000 0.03599 0.03599 2.06300 R14 2.05746 -0.00097 0.00000 -0.04999 -0.04999 2.00747 R15 2.05132 -0.00056 0.00000 -0.00700 -0.00700 2.04431 A1 2.08873 -0.00139 0.00000 -0.07806 -0.07806 2.01067 A2 2.02633 -0.00050 0.00000 -0.06733 -0.06733 1.95900 A3 2.16812 0.00189 0.00000 0.14539 0.14539 2.31351 A4 2.11879 0.00118 0.00000 0.08983 0.08983 2.20862 A5 2.12966 -0.00027 0.00000 0.00846 0.00846 2.13812 A6 2.03474 -0.00090 0.00000 -0.09829 -0.09829 1.93645 A7 1.91089 0.00001 0.00000 0.01376 0.01439 1.92528 A8 1.90462 0.00013 0.00000 0.02723 0.02807 1.93269 A9 1.95579 0.00156 0.00000 0.07453 0.07423 2.03002 A10 1.88215 -0.00026 0.00000 -0.03386 -0.03611 1.84605 A11 1.90388 -0.00070 0.00000 -0.03777 -0.03950 1.86438 A12 1.90506 -0.00080 0.00000 -0.04815 -0.05015 1.85491 A13 2.09230 -0.00144 0.00000 -0.08603 -0.08652 2.00578 A14 2.02046 -0.00086 0.00000 -0.07686 -0.07735 1.94311 A15 2.16975 0.00233 0.00000 0.16493 0.16444 2.33419 A16 2.12886 -0.00033 0.00000 0.00466 0.00442 2.13327 A17 2.11947 0.00119 0.00000 0.09065 0.09041 2.20988 A18 2.03484 -0.00086 0.00000 -0.09508 -0.09533 1.93952 A19 1.95300 0.00150 0.00000 0.07621 0.07589 2.02890 A20 1.90040 -0.00048 0.00000 -0.02541 -0.02731 1.87309 A21 1.91287 -0.00094 0.00000 -0.06256 -0.06448 1.84838 A22 1.90133 -0.00015 0.00000 0.00880 0.00900 1.91033 A23 1.90975 0.00026 0.00000 0.03316 0.03448 1.94423 A24 1.88520 -0.00025 0.00000 -0.03384 -0.03611 1.84909 D1 -0.00069 -0.00001 0.00000 -0.00027 -0.00026 -0.00096 D2 3.14022 0.00000 0.00000 0.00040 0.00041 3.14062 D3 3.13981 -0.00001 0.00000 -0.00004 -0.00004 3.13977 D4 -0.00247 0.00000 0.00000 0.00063 0.00063 -0.00184 D5 -2.14298 -0.00022 0.00000 -0.01361 -0.01434 -2.15732 D6 2.08390 0.00001 0.00000 0.00346 0.00442 2.08831 D7 -0.02814 -0.00008 0.00000 -0.00280 -0.00302 -0.03116 D8 0.99967 -0.00022 0.00000 -0.01382 -0.01455 0.98512 D9 -1.05664 0.00001 0.00000 0.00326 0.00421 -1.05243 D10 3.11451 -0.00008 0.00000 -0.00300 -0.00323 3.11128 D11 3.13030 -0.00007 0.00000 -0.00062 -0.00031 3.13000 D12 1.02758 -0.00052 0.00000 -0.04293 -0.04208 0.98550 D13 -1.03110 0.00060 0.00000 0.04885 0.04726 -0.98384 D14 -1.03401 0.00047 0.00000 0.03948 0.03881 -0.99520 D15 -3.13673 0.00003 0.00000 -0.00283 -0.00296 -3.13970 D16 1.08777 0.00115 0.00000 0.08894 0.08637 1.17415 D17 1.01852 -0.00070 0.00000 -0.05044 -0.04872 0.96980 D18 -1.08420 -0.00115 0.00000 -0.09275 -0.09049 -1.17469 D19 3.14031 -0.00003 0.00000 -0.00097 -0.00115 3.13915 D20 3.13483 -0.00011 0.00000 -0.00192 -0.00171 3.13312 D21 -0.01300 0.00053 0.00000 0.04198 0.04219 0.02918 D22 -0.04815 0.00070 0.00000 0.05783 0.05762 0.00947 D23 3.08720 0.00134 0.00000 0.10173 0.10152 -3.09447 D24 -0.66942 -0.00051 0.00000 0.00365 0.00417 -0.66525 D25 1.43277 -0.00025 0.00000 0.02609 0.02691 1.45967 D26 -2.79300 -0.00048 0.00000 0.00943 0.00851 -2.78448 D27 2.51202 -0.00126 0.00000 -0.05338 -0.05314 2.45888 D28 -1.66898 -0.00101 0.00000 -0.03094 -0.03041 -1.69939 D29 0.38844 -0.00124 0.00000 -0.04759 -0.04880 0.33964 Item Value Threshold Converged? Maximum Force 0.004952 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.586468 0.001800 NO RMS Displacement 0.201588 0.001200 NO Predicted change in Energy=-2.483729D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181554 4.451626 -1.245373 2 1 0 -1.427556 3.813714 -2.062578 3 6 0 -1.403849 5.863636 -1.476732 4 1 0 -1.790900 6.320790 -2.392353 5 1 0 -1.198704 6.602811 -0.739920 6 6 0 -0.629732 3.637225 0.012231 7 1 0 -1.220745 3.847865 0.879801 8 1 0 0.365407 3.945700 0.256333 9 6 0 -0.018273 1.289517 1.111287 10 1 0 0.796367 1.802509 1.569111 11 6 0 -0.386111 0.044666 1.743836 12 1 0 -1.187375 -0.557775 1.387491 13 1 0 0.066016 -0.390259 2.637264 14 6 0 -0.582829 2.097179 -0.134649 15 1 0 0.003873 1.879062 -0.992964 16 1 0 -1.591526 1.791803 -0.378724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065492 0.000000 3 C 1.448003 2.132124 0.000000 4 H 2.276102 2.554643 1.094148 0.000000 5 H 2.209835 3.095296 1.063653 1.777855 0.000000 6 C 1.596660 2.229911 2.788041 3.785744 3.111938 7 H 2.209621 2.949836 3.106462 4.140945 3.195889 8 H 2.214536 2.934193 3.132453 4.160079 3.240247 9 C 4.111691 4.293143 5.435092 6.382117 5.749041 10 H 4.341809 4.709559 5.532708 6.542325 5.688130 11 C 5.384181 5.457026 6.728169 7.646649 7.059647 12 H 5.659162 5.574100 7.034569 7.871857 7.469940 13 H 6.330494 6.480175 7.628674 8.589725 7.868158 14 C 2.671255 2.716058 4.081845 4.939186 4.587633 15 H 2.843771 2.633618 4.253533 4.990837 4.880986 16 H 2.827334 2.636357 4.221453 4.960461 4.840513 6 7 8 9 10 6 C 0.000000 7 H 1.070674 0.000000 8 H 1.070067 1.707091 0.000000 9 C 2.663370 2.836313 2.816641 0.000000 10 H 2.797108 2.954212 2.549976 1.066021 0.000000 11 C 3.995534 3.988420 4.242112 1.443980 2.125746 12 H 4.449757 4.434922 4.896115 2.203537 3.088553 13 H 4.857519 4.765095 4.955705 2.270981 2.546095 14 C 1.547746 2.121544 2.114013 1.588521 2.211743 15 H 2.122029 2.980456 2.441811 2.185389 2.682933 16 H 2.117422 2.439007 2.978617 2.224309 3.081592 11 12 13 14 15 11 C 0.000000 12 H 1.063927 0.000000 13 H 1.091692 1.777915 0.000000 14 C 2.789303 3.119482 3.780456 0.000000 15 H 3.317706 3.608852 4.281616 1.062308 0.000000 16 H 3.001796 2.967048 4.074926 1.081802 1.711784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022985 0.328629 0.028953 2 1 0 -1.924458 1.370093 0.231233 3 6 0 -3.380239 -0.135244 -0.169534 4 1 0 -4.288918 0.472969 -0.130287 5 1 0 -3.611894 -1.151995 -0.379084 6 6 0 -0.612292 -0.418894 0.007066 7 1 0 -0.472060 -0.920662 -0.928298 8 1 0 -0.576842 -1.183108 0.755241 9 6 0 2.038468 -0.281049 0.226177 10 1 0 1.972079 -1.232955 0.701433 11 6 0 3.344238 0.049519 -0.294175 12 1 0 3.539101 0.966634 -0.797036 13 1 0 4.234751 -0.581397 -0.267270 14 6 0 0.636963 0.466713 0.231963 15 1 0 0.506874 0.967308 1.159853 16 1 0 0.596450 1.235072 -0.528484 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9104111 1.1033994 1.0773077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 201.1435553551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.627766177 A.U. after 13 cycles Convg = 0.5880D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011429358 0.085487953 -0.010407386 2 1 -0.002565374 -0.004054560 -0.008109998 3 6 0.018479229 -0.102543741 0.023175711 4 1 0.004304224 -0.022399235 0.005942861 5 1 0.004535022 -0.000055119 0.011992284 6 6 -0.000499351 0.020281948 0.002495010 7 1 -0.008795539 0.007419011 0.005660515 8 1 0.010311893 0.011186221 -0.001845735 9 6 -0.028160464 -0.069526257 0.041038929 10 1 0.007878751 0.002871998 0.004554946 11 6 0.017558444 0.091168011 -0.051009353 12 1 -0.008223164 0.000547521 -0.009209173 13 1 0.006727247 0.017791849 -0.012258224 14 6 -0.022637077 -0.020803650 0.005959046 15 1 0.013959039 -0.008246096 -0.011191169 16 1 -0.001443522 -0.009125855 0.003211737 ------------------------------------------------------------------- Cartesian Forces: Max 0.102543741 RMS 0.029340030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.132653474 RMS 0.026082909 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00237 0.00238 0.01241 0.01476 Eigenvalues --- 0.02678 0.02681 0.02681 0.02973 0.03546 Eigenvalues --- 0.03556 0.05278 0.06407 0.09716 0.10389 Eigenvalues --- 0.13150 0.13167 0.15148 0.15354 0.15995 Eigenvalues --- 0.16000 0.16000 0.16586 0.19987 0.21979 Eigenvalues --- 0.21988 0.24856 0.28444 0.28632 0.32141 Eigenvalues --- 0.36695 0.37199 0.37226 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37847 Eigenvalues --- 0.53920 0.61034 RFO step: Lambda=-1.67311218D-03 EMin= 6.18956900D-06 Quartic linear search produced a step of -0.96228. Iteration 1 RMS(Cart)= 0.22310459 RMS(Int)= 0.05757740 Iteration 2 RMS(Cart)= 0.08968794 RMS(Int)= 0.00414380 Iteration 3 RMS(Cart)= 0.00533343 RMS(Int)= 0.00019370 Iteration 4 RMS(Cart)= 0.00001544 RMS(Int)= 0.00019318 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01349 0.00924 0.02154 -0.00095 0.02060 2.03408 R2 2.73633 -0.13265 -0.24597 0.00491 -0.24106 2.49527 R3 3.01725 -0.04462 -0.14575 0.00519 -0.14056 2.87669 R4 2.06764 -0.01585 -0.03937 -0.00011 -0.03948 2.02816 R5 2.01001 0.00914 0.02226 -0.00081 0.02145 2.03146 R6 2.02328 0.01090 0.02841 -0.00239 0.02602 2.04930 R7 2.02213 0.01239 0.03090 -0.00106 0.02984 2.05197 R8 2.92482 -0.00235 -0.00850 0.00599 -0.00250 2.92231 R9 2.01449 0.00936 0.02126 -0.00009 0.02118 2.03567 R10 2.72873 -0.13025 -0.23817 0.00490 -0.23327 2.49546 R11 3.00187 -0.04437 -0.14259 -0.00852 -0.15112 2.85075 R12 2.01053 0.00897 0.02091 -0.00171 0.01921 2.02974 R13 2.06300 -0.01433 -0.03463 -0.00001 -0.03464 2.02836 R14 2.00747 0.01844 0.04811 0.00121 0.04932 2.05679 R15 2.04431 0.00320 0.00674 -0.00252 0.00422 2.04853 A1 2.01067 0.01241 0.07512 0.00017 0.07529 2.08596 A2 1.95900 0.01613 0.06479 0.00497 0.06976 2.02876 A3 2.31351 -0.02853 -0.13991 -0.00514 -0.14505 2.16846 A4 2.20862 -0.01802 -0.08644 -0.00509 -0.09153 2.11709 A5 2.13812 -0.00002 -0.00814 -0.00453 -0.01267 2.12545 A6 1.93645 0.01804 0.09458 0.00962 0.10420 2.04064 A7 1.92528 0.00359 -0.01385 -0.00238 -0.01623 1.90906 A8 1.93269 0.00134 -0.02701 -0.00715 -0.03419 1.89850 A9 2.03002 -0.02637 -0.07143 -0.00174 -0.07332 1.95670 A10 1.84605 -0.00258 0.03475 0.01100 0.04556 1.89161 A11 1.86438 0.01197 0.03801 0.00034 0.03815 1.90252 A12 1.85491 0.01444 0.04826 0.00160 0.04947 1.90438 A13 2.00578 0.01378 0.08326 0.00372 0.08675 2.09253 A14 1.94311 0.01707 0.07444 -0.00210 0.07211 2.01522 A15 2.33419 -0.03084 -0.15824 -0.00143 -0.15990 2.17429 A16 2.13327 0.00050 -0.00425 -0.00532 -0.00957 2.12371 A17 2.20988 -0.01806 -0.08700 -0.00444 -0.09143 2.11844 A18 1.93952 0.01760 0.09173 0.00977 0.10151 2.04102 A19 2.02890 -0.02612 -0.07303 -0.00469 -0.07794 1.95096 A20 1.87309 0.01139 0.02628 -0.00110 0.02424 1.89734 A21 1.84838 0.01476 0.06205 0.00771 0.06960 1.91798 A22 1.91033 0.00315 -0.00866 -0.01159 -0.02060 1.88973 A23 1.94423 0.00157 -0.03318 -0.00235 -0.03518 1.90905 A24 1.84909 -0.00247 0.03475 0.01444 0.04875 1.89784 D1 -0.00096 0.00004 0.00025 -0.00077 -0.00051 -0.00147 D2 3.14062 0.00001 -0.00039 -0.00129 -0.00168 3.13895 D3 3.13977 0.00007 0.00004 -0.00161 -0.00157 3.13820 D4 -0.00184 0.00004 -0.00060 -0.00213 -0.00273 -0.00457 D5 -2.15732 0.00011 0.01380 -0.02402 -0.01029 -2.16761 D6 2.08831 0.00028 -0.00425 -0.03175 -0.03584 2.05247 D7 -0.03116 -0.00051 0.00291 -0.02680 -0.02398 -0.05514 D8 0.98512 0.00009 0.01400 -0.02320 -0.00927 0.97585 D9 -1.05243 0.00025 -0.00405 -0.03093 -0.03482 -1.08725 D10 3.11128 -0.00054 0.00310 -0.02597 -0.02296 3.08832 D11 3.13000 -0.00062 0.00030 -0.01328 -0.01290 3.11710 D12 0.98550 0.00429 0.04049 0.00601 0.04661 1.03211 D13 -0.98384 -0.00469 -0.04547 -0.01344 -0.05918 -1.04302 D14 -0.99520 -0.00464 -0.03734 -0.01735 -0.05466 -1.04986 D15 -3.13970 0.00026 0.00285 0.00195 0.00485 -3.13484 D16 1.17415 -0.00871 -0.08312 -0.01751 -0.10094 1.07321 D17 0.96980 0.00420 0.04688 -0.00401 0.04308 1.01289 D18 -1.17469 0.00911 0.08708 0.01529 0.10259 -1.07210 D19 3.13915 0.00013 0.00111 -0.00417 -0.00320 3.13595 D20 3.13312 0.00019 0.00164 -0.00816 -0.00642 3.12671 D21 0.02918 -0.00166 -0.04060 -0.00846 -0.04896 -0.01978 D22 0.00947 -0.00066 -0.05545 -0.02291 -0.07846 -0.06899 D23 -3.09447 -0.00251 -0.09769 -0.02322 -0.12101 3.06771 D24 -0.66525 -0.00018 -0.00401 -0.39911 -0.40326 -1.06851 D25 1.45967 -0.00137 -0.02589 -0.41320 -0.43872 1.02096 D26 -2.78448 -0.00152 -0.00819 -0.40403 -0.41223 3.08647 D27 2.45888 0.00064 0.05114 -0.38470 -0.33385 2.12503 D28 -1.69939 -0.00055 0.02926 -0.39879 -0.36930 -2.06869 D29 0.33964 -0.00070 0.04696 -0.38962 -0.34282 -0.00317 Item Value Threshold Converged? Maximum Force 0.132653 0.000450 NO RMS Force 0.026083 0.000300 NO Maximum Displacement 1.212510 0.001800 NO RMS Displacement 0.290110 0.001200 NO Predicted change in Energy=-4.620938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161499 4.314468 -1.216518 2 1 0 -1.318986 3.702716 -2.088054 3 6 0 -1.426754 5.606789 -1.272235 4 1 0 -1.795983 6.061954 -2.171329 5 1 0 -1.285176 6.250915 -0.423302 6 6 0 -0.632456 3.601112 0.019833 7 1 0 -1.305473 3.776208 0.851942 8 1 0 0.339384 4.014247 0.272683 9 6 0 0.064140 1.382463 1.015231 10 1 0 1.049591 1.695712 1.317195 11 6 0 -0.545969 0.409779 1.667520 12 1 0 -1.533723 0.083857 1.399586 13 1 0 -0.073431 -0.094674 2.488704 14 6 0 -0.492494 2.077193 -0.202652 15 1 0 0.189017 1.906879 -1.034013 16 1 0 -1.457679 1.650449 -0.450532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076391 0.000000 3 C 1.320439 2.074287 0.000000 4 H 2.089962 2.408415 1.073255 0.000000 5 H 2.096263 3.043988 1.075003 1.830910 0.000000 6 C 1.522277 2.219197 2.514575 3.494385 2.764755 7 H 2.142190 2.940945 2.806753 3.821701 2.784032 8 H 2.135534 2.901780 2.835878 3.837459 2.850662 9 C 3.883239 4.114243 5.029930 5.959183 5.252795 10 H 4.262219 4.608031 5.304145 6.271457 5.406509 11 C 4.893173 5.054238 6.035466 6.945961 6.247946 12 H 4.988048 5.030496 6.136192 6.968347 6.435628 13 H 5.861151 6.076043 6.962961 7.911205 7.086226 14 C 2.545759 2.623005 3.804589 4.631748 4.254055 15 H 2.766529 2.571013 4.044354 4.743244 4.627836 16 H 2.787732 2.629166 4.040888 4.747311 4.603780 6 7 8 9 10 6 C 0.000000 7 H 1.084443 0.000000 8 H 1.085857 1.760044 0.000000 9 C 2.529519 2.762701 2.748349 0.000000 10 H 2.853591 3.176673 2.640266 1.077228 0.000000 11 C 3.592626 3.546105 3.965048 1.320541 2.078981 12 H 3.884210 3.739715 4.497378 2.094582 3.046043 13 H 4.479583 4.379571 4.686619 2.090928 2.416421 14 C 1.546421 2.158646 2.161051 1.508553 2.198520 15 H 2.157738 3.047083 2.484163 2.118964 2.512640 16 H 2.169636 2.497690 3.056144 2.129838 3.068112 11 12 13 14 15 11 C 0.000000 12 H 1.074091 0.000000 13 H 1.073363 1.830438 0.000000 14 C 2.506127 2.761288 3.483679 0.000000 15 H 3.174869 3.494802 4.060126 1.088405 0.000000 16 H 2.618515 2.425475 3.687913 1.084037 1.765733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891087 0.355373 0.010392 2 1 0 -1.833987 1.418260 0.170481 3 6 0 -3.064790 -0.206687 -0.213366 4 1 0 -3.966166 0.375379 -0.237781 5 1 0 -3.163560 -1.264064 -0.380193 6 6 0 -0.573395 -0.405010 0.063589 7 1 0 -0.438563 -0.956447 -0.860399 8 1 0 -0.612750 -1.115538 0.883764 9 6 0 1.933024 -0.225823 0.353801 10 1 0 2.005247 -0.926382 1.168922 11 6 0 2.963797 -0.044532 -0.451476 12 1 0 2.918720 0.636450 -1.280874 13 1 0 3.888130 -0.569574 -0.302993 14 6 0 0.634988 0.538052 0.268190 15 1 0 0.498096 1.083817 1.199869 16 1 0 0.689612 1.249866 -0.547575 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5876936 1.3121515 1.2903804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8193421136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688477516 A.U. after 13 cycles Convg = 0.3667D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878417 0.005808277 0.001114712 2 1 0.000190960 0.000209589 -0.000122191 3 6 0.000825979 -0.007108966 -0.000800946 4 1 -0.000020439 0.001006003 0.000545388 5 1 -0.000231179 0.000522986 -0.000490675 6 6 -0.001668936 0.000254397 -0.004478686 7 1 0.001596705 -0.000030736 0.000995900 8 1 -0.000475062 -0.000602668 0.002015546 9 6 -0.000954847 -0.007488773 0.000116585 10 1 -0.000287263 -0.000310346 0.000373013 11 6 0.004016840 0.005903209 -0.001774768 12 1 0.000550612 -0.001594659 -0.000599852 13 1 -0.001862668 0.000902566 0.001535925 14 6 0.001566563 0.001597050 0.004315850 15 1 -0.002452351 0.000211087 -0.000791844 16 1 0.000083505 0.000720984 -0.001953958 ------------------------------------------------------------------- Cartesian Forces: Max 0.007488773 RMS 0.002400760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005545049 RMS 0.001259702 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -9.71D-04 DEPred=-4.62D-03 R= 2.10D-01 Trust test= 2.10D-01 RLast= 9.81D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00222 0.00237 0.00519 0.01250 Eigenvalues --- 0.02122 0.02681 0.02681 0.02705 0.04021 Eigenvalues --- 0.04043 0.04617 0.05342 0.08847 0.09081 Eigenvalues --- 0.12300 0.12691 0.13537 0.15192 0.15794 Eigenvalues --- 0.16000 0.16001 0.16013 0.18645 0.21928 Eigenvalues --- 0.22017 0.24805 0.24944 0.28497 0.28948 Eigenvalues --- 0.36086 0.37176 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37236 0.37476 Eigenvalues --- 0.53920 0.62545 RFO step: Lambda=-2.39009737D-03 EMin= 6.52989601D-04 Quartic linear search produced a step of -0.10307. Iteration 1 RMS(Cart)= 0.10273287 RMS(Int)= 0.02373551 Iteration 2 RMS(Cart)= 0.02744651 RMS(Int)= 0.00271869 Iteration 3 RMS(Cart)= 0.00113514 RMS(Int)= 0.00251517 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00251517 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00251517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03408 -0.00005 0.00018 -0.01470 -0.01451 2.01957 R2 2.49527 -0.00555 -0.00150 0.08196 0.08046 2.57573 R3 2.87669 0.00004 -0.00112 0.08024 0.07912 2.95581 R4 2.02816 -0.00002 -0.00015 0.01319 0.01304 2.04120 R5 2.03146 -0.00010 0.00017 -0.01354 -0.01336 2.01810 R6 2.04930 -0.00023 0.00036 -0.02147 -0.02111 2.02819 R7 2.05197 -0.00019 0.00023 -0.01973 -0.01950 2.03248 R8 2.92231 -0.00006 -0.00065 0.02544 0.02479 2.94710 R9 2.03567 -0.00025 0.00009 -0.01372 -0.01363 2.02204 R10 2.49546 -0.00550 -0.00147 0.07797 0.07650 2.57196 R11 2.85075 0.00145 0.00030 0.06340 0.06370 2.91446 R12 2.02974 0.00013 0.00026 -0.01341 -0.01315 2.01659 R13 2.02836 -0.00007 -0.00014 0.01126 0.01112 2.03948 R14 2.05679 -0.00096 0.00007 -0.02504 -0.02497 2.03182 R15 2.04853 0.00009 0.00029 -0.01276 -0.01247 2.03606 A1 2.08596 -0.00076 0.00029 -0.05515 -0.05487 2.03109 A2 2.02876 -0.00042 -0.00025 0.00222 0.00197 2.03073 A3 2.16846 0.00118 -0.00004 0.05293 0.05290 2.22136 A4 2.11709 0.00104 0.00018 0.03193 0.03211 2.14920 A5 2.12545 0.00024 0.00043 -0.01365 -0.01322 2.11223 A6 2.04064 -0.00128 -0.00061 -0.01828 -0.01889 2.02175 A7 1.90906 0.00059 0.00019 0.01980 0.02015 1.92920 A8 1.89850 0.00081 0.00063 0.02579 0.02649 1.92499 A9 1.95670 0.00038 -0.00009 0.03229 0.03192 1.98863 A10 1.89161 -0.00090 -0.00097 -0.04395 -0.04566 1.84595 A11 1.90252 -0.00048 0.00014 -0.01894 -0.01951 1.88301 A12 1.90438 -0.00045 0.00007 -0.01770 -0.01851 1.88587 A13 2.09253 -0.00110 -0.00002 -0.05211 -0.06303 2.02950 A14 2.01522 0.00001 0.00054 -0.00712 -0.01844 1.99677 A15 2.17429 0.00116 -0.00047 0.07200 0.06033 2.23462 A16 2.12371 0.00010 0.00053 -0.01661 -0.01727 2.10644 A17 2.11844 0.00113 0.00011 0.03334 0.03225 2.15070 A18 2.04102 -0.00123 -0.00064 -0.01634 -0.01817 2.02285 A19 1.95096 -0.00027 0.00021 0.02687 0.02686 1.97782 A20 1.89734 -0.00012 0.00032 -0.01180 -0.01199 1.88534 A21 1.91798 -0.00074 -0.00053 -0.02557 -0.02711 1.89087 A22 1.88973 0.00103 0.00120 0.00808 0.00944 1.89917 A23 1.90905 0.00110 0.00007 0.04162 0.04185 1.95090 A24 1.89784 -0.00101 -0.00130 -0.04111 -0.04317 1.85467 D1 -0.00147 -0.00001 0.00008 -0.00173 -0.00164 -0.00311 D2 3.13895 0.00002 0.00013 -0.00049 -0.00034 3.13860 D3 3.13820 0.00000 0.00017 -0.00048 -0.00033 3.13788 D4 -0.00457 0.00002 0.00022 0.00076 0.00097 -0.00360 D5 -2.16761 -0.00026 0.00254 -0.06649 -0.06422 -2.23183 D6 2.05247 0.00002 0.00324 -0.03987 -0.03627 2.01620 D7 -0.05514 -0.00021 0.00278 -0.05567 -0.05295 -0.10809 D8 0.97585 -0.00026 0.00245 -0.06765 -0.06548 0.91037 D9 -1.08725 0.00001 0.00315 -0.04102 -0.03753 -1.12478 D10 3.08832 -0.00022 0.00270 -0.05683 -0.05421 3.03411 D11 3.11710 0.00015 0.00136 -0.03285 -0.03137 3.08573 D12 1.03211 -0.00088 -0.00047 -0.05171 -0.05186 0.98025 D13 -1.04302 0.00086 0.00123 0.02030 0.02109 -1.02193 D14 -1.04986 0.00081 0.00163 0.00011 0.00150 -1.04836 D15 -3.13484 -0.00022 -0.00019 -0.01875 -0.01899 3.12935 D16 1.07321 0.00152 0.00150 0.05325 0.05396 1.12717 D17 1.01289 -0.00081 0.00058 -0.07401 -0.07295 0.93994 D18 -1.07210 -0.00183 -0.00125 -0.09287 -0.09344 -1.16554 D19 3.13595 -0.00010 0.00045 -0.02087 -0.02049 3.11547 D20 3.12671 0.00063 0.00084 -0.05686 -0.05335 3.07336 D21 -0.01978 0.00119 0.00070 0.03774 0.04103 0.02125 D22 -0.06899 0.00224 0.00215 0.24093 0.24049 0.17150 D23 3.06771 0.00280 0.00201 0.33553 0.33486 -2.88061 D24 -1.06851 0.00048 0.04113 0.23655 0.27904 -0.78947 D25 1.02096 0.00084 0.04244 0.24354 0.28720 1.30816 D26 3.08647 0.00083 0.04161 0.22234 0.26458 -2.93214 D27 2.12503 -0.00103 0.03989 -0.04799 -0.00889 2.11614 D28 -2.06869 -0.00068 0.04120 -0.04100 -0.00072 -2.06941 D29 -0.00317 -0.00068 0.04036 -0.06220 -0.02334 -0.02652 Item Value Threshold Converged? Maximum Force 0.005545 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.457283 0.001800 NO RMS Displacement 0.114729 0.001200 NO Predicted change in Energy=-1.747458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147932 4.374426 -1.240848 2 1 0 -1.299783 3.807730 -2.134123 3 6 0 -1.442878 5.703382 -1.309416 4 1 0 -1.808502 6.181604 -2.206279 5 1 0 -1.321214 6.338709 -0.459691 6 6 0 -0.611292 3.585905 -0.001170 7 1 0 -1.234305 3.761151 0.855016 8 1 0 0.366781 3.940488 0.271648 9 6 0 0.081293 1.289770 0.980243 10 1 0 0.959920 1.742227 1.390407 11 6 0 -0.487442 0.298713 1.719654 12 1 0 -1.400067 -0.158127 1.407910 13 1 0 -0.105096 -0.017834 2.677978 14 6 0 -0.522469 2.044574 -0.221556 15 1 0 0.091224 1.867016 -1.086364 16 1 0 -1.505730 1.680337 -0.469347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068711 0.000000 3 C 1.363019 2.072225 0.000000 4 H 2.152743 2.428843 1.080157 0.000000 5 H 2.121001 3.034805 1.067931 1.820083 0.000000 6 C 1.564145 2.252269 2.624263 3.610190 2.879612 7 H 2.185455 2.990219 2.915567 3.944594 2.894791 8 H 2.184102 2.929641 2.980340 3.986800 3.022524 9 C 3.994914 4.236362 5.200539 6.136390 5.434355 10 H 4.277267 4.668498 5.362204 6.348888 5.454731 11 C 5.080577 5.274913 6.268858 7.194898 6.475051 12 H 5.255809 5.318278 6.460881 7.308992 6.760401 13 H 5.978014 6.262470 7.100795 8.074069 7.192326 14 C 2.618849 2.714931 3.926508 4.765293 4.374277 15 H 2.801157 2.607503 4.137745 4.845497 4.731146 16 H 2.825127 2.709187 4.110299 4.834253 4.662035 6 7 8 9 10 6 C 0.000000 7 H 1.073271 0.000000 8 H 1.075540 1.713463 0.000000 9 C 2.591347 2.802535 2.758607 0.000000 10 H 2.793625 3.029410 2.536885 1.070018 0.000000 11 C 3.712439 3.646078 4.011102 1.361023 2.070505 12 H 4.077431 3.961553 4.605592 2.115119 3.030047 13 H 4.518960 4.345001 4.656330 2.151017 2.426915 14 C 1.559538 2.147639 2.151396 1.542264 2.210728 15 H 2.150757 3.018896 2.493876 2.145734 2.627661 16 H 2.156478 2.481409 3.027152 2.184604 3.089004 11 12 13 14 15 11 C 0.000000 12 H 1.067132 0.000000 13 H 1.079247 1.819259 0.000000 14 C 2.611045 2.877017 3.582600 0.000000 15 H 3.266216 3.542112 4.214436 1.075194 0.000000 16 H 2.781641 2.629678 3.840731 1.077437 1.722157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955423 0.337584 0.007764 2 1 0 -1.941465 1.398435 0.136382 3 6 0 -3.174712 -0.229267 -0.215474 4 1 0 -4.091274 0.340423 -0.261374 5 1 0 -3.274135 -1.283108 -0.356931 6 6 0 -0.574204 -0.390924 0.097543 7 1 0 -0.420587 -1.014022 -0.762726 8 1 0 -0.556069 -1.053039 0.944928 9 6 0 1.991202 -0.157798 0.379359 10 1 0 1.974775 -0.956699 1.090995 11 6 0 3.089130 -0.086897 -0.421833 12 1 0 3.151200 0.643485 -1.197372 13 1 0 3.901636 -0.795756 -0.375708 14 6 0 0.644529 0.575262 0.213009 15 1 0 0.486873 1.208983 1.067165 16 1 0 0.645914 1.223546 -0.647570 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7429828 1.2300984 1.2065114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.4468241594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.675750101 A.U. after 12 cycles Convg = 0.2953D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007071747 0.040071635 0.005703828 2 1 0.000883880 -0.006825068 -0.003258819 3 6 0.012954905 -0.051591325 0.008379733 4 1 0.002324403 -0.007050653 0.002754577 5 1 0.000547313 0.003369437 0.004382171 6 6 -0.003407593 0.003428267 -0.007478276 7 1 -0.007929984 0.003574107 0.004211928 8 1 0.007324500 0.005072213 -0.002417084 9 6 -0.032446446 -0.013771617 0.035404233 10 1 0.008148422 0.001287032 -0.002782603 11 6 0.014072652 0.039884855 -0.030649560 12 1 -0.005475403 -0.002442651 -0.001236097 13 1 0.005858679 -0.000595424 -0.008717699 14 6 0.002268701 -0.008190017 -0.000589092 15 1 0.006420899 -0.000858931 -0.006831977 16 1 -0.004473179 -0.005361861 0.003124735 ------------------------------------------------------------------- Cartesian Forces: Max 0.051591325 RMS 0.014906129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058096587 RMS 0.011854862 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.27D-02 DEPred=-1.75D-03 R=-7.28D+00 Trust test=-7.28D+00 RLast= 7.05D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00236 0.00237 0.01215 0.01620 Eigenvalues --- 0.02624 0.02681 0.02681 0.03060 0.03760 Eigenvalues --- 0.03841 0.05313 0.05708 0.09150 0.09416 Eigenvalues --- 0.12892 0.12935 0.14789 0.15173 0.15920 Eigenvalues --- 0.15995 0.16000 0.16134 0.19842 0.21922 Eigenvalues --- 0.21934 0.24845 0.28393 0.28687 0.32357 Eigenvalues --- 0.36622 0.37179 0.37223 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37267 0.37934 Eigenvalues --- 0.53940 0.70431 RFO step: Lambda=-8.00295045D-04 EMin= 1.41174278D-03 Quartic linear search produced a step of -0.92724. Iteration 1 RMS(Cart)= 0.11176042 RMS(Int)= 0.03119626 Iteration 2 RMS(Cart)= 0.03590587 RMS(Int)= 0.00163996 Iteration 3 RMS(Cart)= 0.00165977 RMS(Int)= 0.00062176 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00062176 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01957 0.00622 0.01346 0.00064 0.01410 2.03367 R2 2.57573 -0.05810 -0.07461 -0.01240 -0.08701 2.48872 R3 2.95581 -0.02865 -0.07336 -0.00487 -0.07823 2.87758 R4 2.04120 -0.00620 -0.01209 -0.00029 -0.01238 2.02882 R5 2.01810 0.00555 0.01239 0.00017 0.01256 2.03066 R6 2.02819 0.00855 0.01957 -0.00028 0.01929 2.04748 R7 2.03248 0.00772 0.01808 0.00006 0.01814 2.05062 R8 2.94710 -0.00842 -0.02298 -0.00199 -0.02497 2.92213 R9 2.02204 0.00617 0.01263 0.00008 0.01271 2.03475 R10 2.57196 -0.05493 -0.07093 -0.01201 -0.08294 2.48902 R11 2.91446 -0.02200 -0.05907 -0.00007 -0.05914 2.85532 R12 2.01659 0.00609 0.01219 0.00094 0.01313 2.02972 R13 2.03948 -0.00549 -0.01031 -0.00040 -0.01071 2.02877 R14 2.03182 0.00930 0.02315 -0.00251 0.02064 2.05246 R15 2.03606 0.00518 0.01156 0.00088 0.01244 2.04850 A1 2.03109 0.01075 0.05087 0.00102 0.05189 2.08298 A2 2.03073 0.00192 -0.00183 -0.00263 -0.00446 2.02627 A3 2.22136 -0.01267 -0.04905 0.00162 -0.04743 2.17393 A4 2.14920 -0.00678 -0.02977 0.00326 -0.02651 2.12268 A5 2.11223 0.00349 0.01225 0.00327 0.01553 2.12776 A6 2.02175 0.00329 0.01752 -0.00653 0.01098 2.03274 A7 1.92920 0.00074 -0.01868 0.00589 -0.01290 1.91630 A8 1.92499 0.00033 -0.02456 0.00862 -0.01595 1.90905 A9 1.98863 -0.01075 -0.02960 0.00001 -0.02954 1.95908 A10 1.84595 0.00019 0.04234 -0.00811 0.03454 1.88049 A11 1.88301 0.00507 0.01809 -0.00533 0.01296 1.89597 A12 1.88587 0.00537 0.01717 -0.00213 0.01537 1.90123 A13 2.02950 0.00901 0.05844 -0.00262 0.05866 2.08816 A14 1.99677 0.00443 0.01710 -0.00181 0.01813 2.01490 A15 2.23462 -0.01262 -0.05595 -0.00139 -0.05450 2.18012 A16 2.10644 0.00363 0.01601 0.00213 0.01790 2.12434 A17 2.15070 -0.00617 -0.02991 0.00478 -0.02536 2.12534 A18 2.02285 0.00296 0.01685 -0.00600 0.01062 2.03347 A19 1.97782 -0.01266 -0.02490 -0.00612 -0.03110 1.94672 A20 1.88534 0.00337 0.01112 -0.00095 0.01050 1.89585 A21 1.89087 0.00661 0.02514 -0.00837 0.01679 1.90766 A22 1.89917 0.00440 -0.00875 0.01603 0.00734 1.90651 A23 1.95090 -0.00035 -0.03881 0.00722 -0.03181 1.91909 A24 1.85467 -0.00053 0.04003 -0.00825 0.03223 1.88690 D1 -0.00311 0.00000 0.00152 -0.00030 0.00123 -0.00188 D2 3.13860 -0.00001 0.00032 0.00025 0.00057 3.13917 D3 3.13788 -0.00008 0.00030 -0.00067 -0.00037 3.13751 D4 -0.00360 -0.00009 -0.00090 -0.00012 -0.00102 -0.00463 D5 -2.23183 0.00019 0.05955 -0.02767 0.03195 -2.19988 D6 2.01620 -0.00068 0.03363 -0.02649 0.00704 2.02324 D7 -0.10809 -0.00030 0.04910 -0.03019 0.01895 -0.08914 D8 0.91037 0.00027 0.06071 -0.02730 0.03348 0.94385 D9 -1.12478 -0.00060 0.03480 -0.02612 0.00857 -1.11621 D10 3.03411 -0.00023 0.05026 -0.02982 0.02048 3.05459 D11 3.08573 0.00133 0.02909 0.00399 0.03302 3.11875 D12 0.98025 0.00146 0.04809 -0.01167 0.03628 1.01653 D13 -1.02193 -0.00303 -0.01956 0.00275 -0.01665 -1.03857 D14 -1.04836 -0.00123 -0.00139 0.00762 0.00633 -1.04204 D15 3.12935 -0.00109 0.01761 -0.00804 0.00959 3.13893 D16 1.12717 -0.00558 -0.05003 0.00638 -0.04334 1.08383 D17 0.93994 0.00420 0.06764 -0.00553 0.06194 1.00187 D18 -1.16554 0.00433 0.08664 -0.02119 0.06520 -1.10034 D19 3.11547 -0.00016 0.01900 -0.00677 0.01227 3.12774 D20 3.07336 0.00209 0.04947 0.03634 0.08542 -3.12441 D21 0.02125 -0.00387 -0.03804 0.02395 -0.01447 0.00678 D22 0.17150 -0.00322 -0.22299 0.06744 -0.15517 0.01633 D23 -2.88061 -0.00919 -0.31050 0.05505 -0.25506 -3.13567 D24 -0.78947 -0.00358 -0.25873 -0.10148 -0.36040 -1.14987 D25 1.30816 -0.00442 -0.26631 -0.09545 -0.36208 0.94608 D26 -2.93214 -0.00253 -0.24533 -0.09135 -0.33697 3.01408 D27 2.11614 0.00223 0.00824 -0.13219 -0.12360 1.99254 D28 -2.06941 0.00140 0.00067 -0.12616 -0.12528 -2.19469 D29 -0.02652 0.00329 0.02164 -0.12206 -0.10018 -0.12669 Item Value Threshold Converged? Maximum Force 0.058097 0.000450 NO RMS Force 0.011855 0.000300 NO Maximum Displacement 0.621040 0.001800 NO RMS Displacement 0.137323 0.001200 NO Predicted change in Energy=-1.652758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146084 4.314942 -1.214433 2 1 0 -1.261869 3.725019 -2.107028 3 6 0 -1.455896 5.594663 -1.241852 4 1 0 -1.820457 6.066551 -2.134626 5 1 0 -1.358362 6.221432 -0.374459 6 6 0 -0.619644 3.579752 0.010769 7 1 0 -1.294891 3.726858 0.845232 8 1 0 0.345356 3.990101 0.289903 9 6 0 0.086921 1.352858 0.975881 10 1 0 1.096363 1.614262 1.244347 11 6 0 -0.570199 0.467312 1.696186 12 1 0 -1.572526 0.170514 1.449403 13 1 0 -0.129011 -0.002469 2.554807 14 6 0 -0.466023 2.061436 -0.238698 15 1 0 0.208758 1.914178 -1.076930 16 1 0 -1.429927 1.642661 -0.504443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076170 0.000000 3 C 1.316975 2.069238 0.000000 4 H 2.090375 2.407395 1.073606 0.000000 5 H 2.094116 3.040260 1.074580 1.826393 0.000000 6 C 1.522748 2.217796 2.515600 3.496976 2.769941 7 H 2.147139 2.952446 2.805448 3.824910 2.777512 8 H 2.143114 2.898054 2.857516 3.857555 2.884938 9 C 3.884806 4.117124 5.029069 5.960893 5.255023 10 H 4.285772 4.609585 5.342173 6.304616 5.465549 11 C 4.858766 5.055245 5.975471 6.898532 6.165927 12 H 4.945114 5.037779 6.056224 6.904345 6.323444 13 H 5.820794 6.075380 6.892252 7.853966 6.987764 14 C 2.548104 2.625174 3.803927 4.633571 4.256790 15 H 2.760104 2.550097 4.042802 4.741164 4.637000 16 H 2.779521 2.633009 4.020294 4.730836 4.581174 6 7 8 9 10 6 C 0.000000 7 H 1.083480 0.000000 8 H 1.085139 1.751598 0.000000 9 C 2.527792 2.749972 2.737226 0.000000 10 H 2.886096 3.215657 2.668256 1.076745 0.000000 11 C 3.539825 3.445858 3.902040 1.317133 2.072941 12 H 3.821068 3.617967 4.428539 2.091871 3.041287 13 H 4.420991 4.264950 4.614697 2.092020 2.415091 14 C 1.546324 2.153034 2.158125 1.510970 2.200100 15 H 2.154873 3.039980 2.489247 2.131656 2.503222 16 H 2.162018 2.486711 3.048456 2.139199 3.072656 11 12 13 14 15 11 C 0.000000 12 H 1.074081 0.000000 13 H 1.073579 1.826356 0.000000 14 C 2.509155 2.765794 3.489549 0.000000 15 H 3.223409 3.549041 4.120332 1.086116 0.000000 16 H 2.638815 2.450523 3.709157 1.084022 1.756915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889504 0.339728 -0.043616 2 1 0 -1.855434 1.415246 -0.059180 3 6 0 -3.046496 -0.271591 -0.192214 4 1 0 -3.959598 0.276730 -0.327188 5 1 0 -3.127803 -1.343070 -0.185495 6 6 0 -0.557182 -0.369818 0.156943 7 1 0 -0.399719 -1.086871 -0.639906 8 1 0 -0.577720 -0.916227 1.094248 9 6 0 1.943664 -0.100981 0.408390 10 1 0 2.052553 -0.565319 1.373747 11 6 0 2.921927 -0.186006 -0.469455 12 1 0 2.855129 0.277634 -1.436008 13 1 0 3.831267 -0.714090 -0.253124 14 6 0 0.633957 0.616035 0.176906 15 1 0 0.474663 1.336410 0.973984 16 1 0 0.668476 1.155358 -0.762797 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7214545 1.3259683 1.3051119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0657018288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688992412 A.U. after 13 cycles Convg = 0.5531D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223300 0.000925385 0.001261499 2 1 0.000321284 -0.000147783 -0.000261793 3 6 0.000021647 -0.001870243 -0.000414429 4 1 0.000066962 0.000165006 0.000342236 5 1 -0.000089727 0.000424117 0.000156115 6 6 -0.000747762 0.000273310 -0.002157747 7 1 0.000248230 0.000598613 0.000829038 8 1 0.000251988 0.000328089 0.000673940 9 6 -0.000287495 -0.001203443 -0.000618529 10 1 -0.000175008 0.000792814 0.000574930 11 6 0.001123928 0.001058272 -0.001261511 12 1 -0.000523287 0.000039610 0.000432015 13 1 -0.000327884 0.000073268 -0.000083694 14 6 0.000405849 -0.000659904 0.001864219 15 1 -0.000378287 -0.000388429 -0.000877601 16 1 -0.000133738 -0.000408684 -0.000458687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157747 RMS 0.000746371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001422876 RMS 0.000449505 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 Update second derivatives using D2CorX and points 7 9 DE= -5.15D-04 DEPred=-1.65D-04 R= 3.12D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.2000D+00 9.0254D-01 Trust test= 3.12D+00 RLast= 3.01D-01 DXMaxT set to 9.03D-01 ITU= 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00234 0.00237 0.01250 0.01481 Eigenvalues --- 0.02681 0.02681 0.02787 0.03184 0.03996 Eigenvalues --- 0.04068 0.05130 0.05371 0.08978 0.09247 Eigenvalues --- 0.12690 0.12727 0.14428 0.15314 0.15995 Eigenvalues --- 0.16000 0.16006 0.16084 0.19852 0.21910 Eigenvalues --- 0.21965 0.24863 0.28385 0.29142 0.32996 Eigenvalues --- 0.36869 0.37160 0.37222 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37381 0.38299 Eigenvalues --- 0.53939 0.67152 RFO step: Lambda=-2.34180875D-04 EMin= 1.52593825D-03 Quartic linear search produced a step of 0.07907. Iteration 1 RMS(Cart)= 0.04160879 RMS(Int)= 0.00091864 Iteration 2 RMS(Cart)= 0.00134153 RMS(Int)= 0.00004415 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03367 0.00026 -0.00003 0.00060 0.00057 2.03424 R2 2.48872 -0.00125 -0.00052 -0.00109 -0.00160 2.48712 R3 2.87758 -0.00130 0.00007 -0.00421 -0.00414 2.87344 R4 2.02882 -0.00023 0.00005 -0.00034 -0.00029 2.02854 R5 2.03066 0.00037 -0.00006 0.00089 0.00082 2.03148 R6 2.04748 0.00057 -0.00014 0.00151 0.00137 2.04885 R7 2.05062 0.00052 -0.00011 0.00132 0.00122 2.05183 R8 2.92213 0.00072 -0.00001 0.00270 0.00269 2.92482 R9 2.03475 0.00017 -0.00007 0.00031 0.00024 2.03499 R10 2.48902 -0.00142 -0.00051 -0.00147 -0.00198 2.48704 R11 2.85532 -0.00120 0.00036 -0.00325 -0.00289 2.85243 R12 2.02972 0.00038 0.00000 0.00099 0.00099 2.03071 R13 2.02877 -0.00023 0.00003 -0.00038 -0.00034 2.02843 R14 2.05246 0.00049 -0.00034 0.00097 0.00063 2.05309 R15 2.04850 0.00039 0.00000 0.00121 0.00121 2.04971 A1 2.08298 0.00006 -0.00024 0.00014 -0.00010 2.08289 A2 2.02627 -0.00014 -0.00020 -0.00152 -0.00172 2.02455 A3 2.17393 0.00007 0.00043 0.00139 0.00182 2.17575 A4 2.12268 0.00022 0.00044 0.00214 0.00258 2.12526 A5 2.12776 0.00017 0.00018 0.00136 0.00154 2.12930 A6 2.03274 -0.00040 -0.00063 -0.00349 -0.00412 2.02862 A7 1.91630 0.00010 0.00057 0.00124 0.00181 1.91811 A8 1.90905 0.00002 0.00083 0.00074 0.00157 1.91062 A9 1.95908 -0.00008 0.00019 0.00185 0.00203 1.96111 A10 1.88049 -0.00046 -0.00088 -0.00767 -0.00855 1.87194 A11 1.89597 0.00015 -0.00052 0.00133 0.00081 1.89678 A12 1.90123 0.00025 -0.00025 0.00209 0.00183 1.90306 A13 2.08816 0.00035 -0.00035 0.00120 0.00065 2.08881 A14 2.01490 0.00024 -0.00002 0.00056 0.00033 2.01523 A15 2.18012 -0.00059 0.00046 -0.00174 -0.00148 2.17864 A16 2.12434 0.00028 0.00005 0.00209 0.00210 2.12644 A17 2.12534 0.00009 0.00054 0.00132 0.00183 2.12716 A18 2.03347 -0.00037 -0.00060 -0.00326 -0.00390 2.02957 A19 1.94672 -0.00096 -0.00034 -0.00324 -0.00357 1.94315 A20 1.89585 0.00033 -0.00012 0.00269 0.00257 1.89842 A21 1.90766 0.00049 -0.00082 0.00176 0.00094 1.90860 A22 1.90651 0.00050 0.00133 0.00520 0.00653 1.91303 A23 1.91909 0.00019 0.00079 -0.00019 0.00060 1.91969 A24 1.88690 -0.00055 -0.00087 -0.00630 -0.00718 1.87972 D1 -0.00188 -0.00001 -0.00003 -0.00025 -0.00028 -0.00216 D2 3.13917 -0.00003 0.00002 -0.00104 -0.00102 3.13815 D3 3.13751 -0.00001 -0.00005 -0.00035 -0.00040 3.13711 D4 -0.00463 -0.00003 0.00000 -0.00114 -0.00115 -0.00577 D5 -2.19988 -0.00045 -0.00255 -0.08903 -0.09159 -2.29147 D6 2.02324 0.00004 -0.00231 -0.08089 -0.08320 1.94005 D7 -0.08914 -0.00024 -0.00269 -0.08526 -0.08794 -0.17709 D8 0.94385 -0.00045 -0.00253 -0.08894 -0.09147 0.85238 D9 -1.11621 0.00004 -0.00229 -0.08079 -0.08308 -1.19929 D10 3.05459 -0.00024 -0.00267 -0.08516 -0.08783 2.96676 D11 3.11875 0.00004 0.00013 -0.01205 -0.01192 3.10683 D12 1.01653 -0.00020 -0.00123 -0.01825 -0.01948 0.99705 D13 -1.03857 -0.00001 0.00035 -0.01322 -0.01287 -1.05144 D14 -1.04204 0.00023 0.00062 -0.00837 -0.00775 -1.04979 D15 3.13893 -0.00001 -0.00074 -0.01458 -0.01532 3.12361 D16 1.08383 0.00018 0.00084 -0.00954 -0.00870 1.07512 D17 1.00187 -0.00010 -0.00087 -0.01562 -0.01650 0.98538 D18 -1.10034 -0.00034 -0.00223 -0.02183 -0.02406 -1.12440 D19 3.12774 -0.00016 -0.00065 -0.01679 -0.01744 3.11029 D20 -3.12441 -0.00066 0.00254 -0.03194 -0.02941 3.12937 D21 0.00678 -0.00015 0.00210 -0.01503 -0.01293 -0.00615 D22 0.01633 -0.00015 0.00675 0.00052 0.00726 0.02360 D23 -3.13567 0.00036 0.00631 0.01743 0.02374 -3.11193 D24 -1.14987 0.00031 -0.00643 0.04573 0.03930 -1.11057 D25 0.94608 0.00045 -0.00592 0.05046 0.04454 0.99062 D26 3.01408 0.00020 -0.00572 0.04580 0.04008 3.05416 D27 1.99254 -0.00017 -0.01048 0.01449 0.00401 1.99656 D28 -2.19469 -0.00003 -0.00996 0.01922 0.00925 -2.18543 D29 -0.12669 -0.00029 -0.00977 0.01456 0.00479 -0.12190 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.181534 0.001800 NO RMS Displacement 0.041524 0.001200 NO Predicted change in Energy=-1.261352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111111 4.321146 -1.221301 2 1 0 -1.165805 3.751034 -2.132770 3 6 0 -1.481758 5.583989 -1.227302 4 1 0 -1.836738 6.064572 -2.119116 5 1 0 -1.447674 6.191909 -0.341339 6 6 0 -0.593972 3.577466 0.000011 7 1 0 -1.257461 3.743203 0.841326 8 1 0 0.380413 3.968816 0.276316 9 6 0 0.085243 1.345328 0.964400 10 1 0 1.091162 1.617657 1.235718 11 6 0 -0.575139 0.475756 1.699127 12 1 0 -1.583952 0.187587 1.466694 13 1 0 -0.138248 0.019112 2.566758 14 6 0 -0.475156 2.053843 -0.244884 15 1 0 0.174940 1.886708 -1.099174 16 1 0 -1.452236 1.651944 -0.490403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076473 0.000000 3 C 1.316126 2.068676 0.000000 4 H 2.090967 2.408899 1.073454 0.000000 5 H 2.094603 3.040812 1.075015 1.824302 0.000000 6 C 1.520558 2.214921 2.514079 3.495835 2.771396 7 H 2.147060 2.975518 2.778133 3.806381 2.725993 8 H 2.142811 2.870873 2.887443 3.878924 2.943729 9 C 3.881243 4.116431 5.022479 5.955951 5.248250 10 H 4.265654 4.581693 5.330870 6.293057 5.464117 11 C 4.858311 5.075408 5.956508 6.885164 6.131820 12 H 4.953302 5.082238 6.032347 6.889186 6.272115 13 H 5.814065 6.088405 6.867879 7.835169 6.948024 14 C 2.549214 2.630887 3.800042 4.631695 4.251903 15 H 2.755963 2.518259 4.053510 4.747808 4.662825 16 H 2.788408 2.680595 4.000608 4.719305 4.542414 6 7 8 9 10 6 C 0.000000 7 H 1.084204 0.000000 8 H 1.085783 1.747217 0.000000 9 C 2.524643 2.750964 2.728236 0.000000 10 H 2.864873 3.192103 2.636961 1.076870 0.000000 11 C 3.536659 3.446389 3.890878 1.316086 2.072496 12 H 3.823938 3.624926 4.424186 2.092576 3.042151 13 H 4.411095 4.254246 4.595138 2.091972 2.416291 14 C 1.547746 2.155410 2.161196 1.509440 2.199044 15 H 2.158262 3.043663 2.503870 2.135293 2.522612 16 H 2.164431 2.486927 3.051943 2.138763 3.074011 11 12 13 14 15 11 C 0.000000 12 H 1.074603 0.000000 13 H 1.073397 1.824441 0.000000 14 C 2.505900 2.764388 3.486971 0.000000 15 H 3.222405 3.544628 4.126143 1.086448 0.000000 16 H 2.635671 2.447839 3.706607 1.084660 1.753117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891986 0.334702 -0.038827 2 1 0 -1.872022 1.410107 -0.082422 3 6 0 -3.036007 -0.296078 -0.198574 4 1 0 -3.954079 0.233165 -0.369893 5 1 0 -3.104634 -1.368414 -0.166264 6 6 0 -0.556278 -0.347092 0.212441 7 1 0 -0.408976 -1.146112 -0.505449 8 1 0 -0.560325 -0.798189 1.200074 9 6 0 1.943341 -0.053989 0.411980 10 1 0 2.043700 -0.440803 1.411956 11 6 0 2.914564 -0.235410 -0.457442 12 1 0 2.846321 0.126002 -1.467143 13 1 0 3.816375 -0.757189 -0.199249 14 6 0 0.634911 0.635943 0.111293 15 1 0 0.479746 1.447046 0.817273 16 1 0 0.662622 1.065923 -0.884115 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4836770 1.3307136 1.3091656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1696659347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689195550 A.U. after 11 cycles Convg = 0.4537D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073741 -0.000195123 0.000483527 2 1 0.000580597 0.000108452 -0.000226156 3 6 -0.000438209 -0.000235346 0.000116927 4 1 0.000203891 -0.000084959 -0.000008696 5 1 -0.000120480 -0.000036044 0.000133442 6 6 -0.000597335 0.000111217 -0.000477218 7 1 0.000169180 0.000334967 0.000190546 8 1 0.000593125 -0.000225550 -0.000254699 9 6 -0.000519796 0.001240545 0.000621823 10 1 0.000296570 -0.000373348 -0.000329204 11 6 -0.000259226 0.000234916 0.000132295 12 1 0.000075527 -0.000167412 -0.000190118 13 1 0.000185610 -0.000221047 -0.000256929 14 6 -0.000383146 -0.000452499 0.000321926 15 1 0.000279026 -0.000014274 -0.000244843 16 1 0.000008407 -0.000024495 -0.000012624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240545 RMS 0.000346022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000669220 RMS 0.000217380 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 9 10 DE= -2.03D-04 DEPred=-1.26D-04 R= 1.61D+00 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.5179D+00 7.0647D-01 Trust test= 1.61D+00 RLast= 2.35D-01 DXMaxT set to 9.03D-01 ITU= 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00019 0.00165 0.00246 0.01250 0.02057 Eigenvalues --- 0.02674 0.02681 0.03107 0.03628 0.03983 Eigenvalues --- 0.04186 0.05357 0.08715 0.08965 0.09341 Eigenvalues --- 0.12678 0.12774 0.15309 0.15631 0.16000 Eigenvalues --- 0.16005 0.16016 0.16686 0.19837 0.21915 Eigenvalues --- 0.22365 0.25203 0.28362 0.30308 0.32675 Eigenvalues --- 0.36835 0.37203 0.37220 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37312 0.37556 0.38349 Eigenvalues --- 0.54024 0.71348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.53244926D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.20101 -2.20101 Iteration 1 RMS(Cart)= 0.16331435 RMS(Int)= 0.43702362 Iteration 2 RMS(Cart)= 0.09883199 RMS(Int)= 0.37514051 Iteration 3 RMS(Cart)= 0.09368441 RMS(Int)= 0.31571695 Iteration 4 RMS(Cart)= 0.09358262 RMS(Int)= 0.25632007 Iteration 5 RMS(Cart)= 0.09374783 RMS(Int)= 0.19694258 Iteration 6 RMS(Cart)= 0.09388510 RMS(Int)= 0.13759743 Iteration 7 RMS(Cart)= 0.09397807 RMS(Int)= 0.07834907 Iteration 8 RMS(Cart)= 0.09402908 RMS(Int)= 0.02006046 Iteration 9 RMS(Cart)= 0.03001137 RMS(Int)= 0.00602766 Iteration 10 RMS(Cart)= 0.00066661 RMS(Int)= 0.00600871 Iteration 11 RMS(Cart)= 0.00000028 RMS(Int)= 0.00600871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03424 0.00010 0.00126 0.00538 0.00664 2.04088 R2 2.48712 -0.00024 -0.00353 -0.02139 -0.02492 2.46220 R3 2.87344 -0.00067 -0.00911 -0.04323 -0.05234 2.82110 R4 2.02854 -0.00010 -0.00063 -0.00207 -0.00270 2.02583 R5 2.03148 0.00009 0.00181 0.00742 0.00923 2.04071 R6 2.04885 0.00010 0.00301 0.01118 0.01419 2.06304 R7 2.05183 0.00039 0.00268 0.01293 0.01561 2.06744 R8 2.92482 -0.00025 0.00592 0.02740 0.03331 2.95813 R9 2.03499 0.00010 0.00052 0.00127 0.00178 2.03677 R10 2.48704 -0.00008 -0.00435 -0.02451 -0.02887 2.45818 R11 2.85243 -0.00043 -0.00636 -0.02568 -0.03204 2.82039 R12 2.03071 0.00002 0.00217 0.00944 0.01161 2.04232 R13 2.02843 -0.00004 -0.00076 -0.00263 -0.00339 2.02503 R14 2.05309 0.00036 0.00138 0.00246 0.00384 2.05693 R15 2.04971 0.00000 0.00266 0.01177 0.01443 2.06414 A1 2.08289 0.00008 -0.00021 -0.00630 -0.00658 2.07631 A2 2.02455 0.00006 -0.00379 -0.02050 -0.02435 2.00019 A3 2.17575 -0.00015 0.00400 0.02676 0.03069 2.20644 A4 2.12526 -0.00010 0.00567 0.03432 0.03999 2.16525 A5 2.12930 -0.00001 0.00339 0.01742 0.02080 2.15010 A6 2.02862 0.00011 -0.00906 -0.05174 -0.06081 1.96781 A7 1.91811 0.00002 0.00399 0.03137 0.03498 1.95309 A8 1.91062 0.00002 0.00346 0.03001 0.03262 1.94324 A9 1.96111 -0.00002 0.00447 0.02657 0.02953 1.99065 A10 1.87194 0.00004 -0.01882 -0.10301 -0.12164 1.75030 A11 1.89678 0.00002 0.00177 -0.00101 -0.00045 1.89633 A12 1.90306 -0.00008 0.00403 0.00938 0.01191 1.91497 A13 2.08881 0.00014 0.00143 -0.00104 -0.02857 2.06023 A14 2.01523 0.00007 0.00072 -0.00061 -0.02834 1.98689 A15 2.17864 -0.00020 -0.00326 -0.00895 -0.03899 2.13965 A16 2.12644 -0.00001 0.00462 0.02039 0.02210 2.14853 A17 2.12716 -0.00008 0.00402 0.02840 0.02951 2.15667 A18 2.02957 0.00009 -0.00857 -0.04935 -0.06086 1.96871 A19 1.94315 -0.00018 -0.00786 -0.04342 -0.05124 1.89192 A20 1.89842 0.00001 0.00565 0.02171 0.02741 1.92583 A21 1.90860 0.00009 0.00207 -0.00254 -0.00033 1.90828 A22 1.91303 0.00005 0.01436 0.08760 0.10197 2.01500 A23 1.91969 0.00005 0.00132 0.02334 0.02432 1.94401 A24 1.87972 0.00000 -0.01580 -0.08839 -0.10441 1.77531 D1 -0.00216 -0.00010 -0.00062 -0.01003 -0.01059 -0.01275 D2 3.13815 -0.00009 -0.00225 -0.01525 -0.01745 3.12069 D3 3.13711 -0.00019 -0.00088 -0.03213 -0.03306 3.10405 D4 -0.00577 -0.00017 -0.00252 -0.03735 -0.03992 -0.04569 D5 -2.29147 -0.00043 -0.20158 -1.52381 -1.72598 2.26574 D6 1.94005 -0.00051 -0.18311 -1.43487 -1.61732 0.32273 D7 -0.17709 -0.00040 -0.19357 -1.48531 -1.67884 -1.85592 D8 0.85238 -0.00035 -0.20133 -1.50239 -1.70438 -0.85199 D9 -1.19929 -0.00043 -0.18286 -1.41345 -1.59572 -2.79501 D10 2.96676 -0.00032 -0.19331 -1.46389 -1.65723 1.30953 D11 3.10683 -0.00004 -0.02623 -0.11683 -0.14309 2.96375 D12 0.99705 0.00002 -0.04288 -0.21282 -0.25554 0.74151 D13 -1.05144 -0.00003 -0.02832 -0.11764 -0.14573 -1.19717 D14 -1.04979 0.00000 -0.01707 -0.06054 -0.07785 -1.12764 D15 3.12361 0.00005 -0.03372 -0.15652 -0.19031 2.93331 D16 1.07512 0.00000 -0.01915 -0.06134 -0.08049 0.99463 D17 0.98538 0.00001 -0.03631 -0.17879 -0.21526 0.77012 D18 -1.12440 0.00007 -0.05296 -0.27478 -0.32771 -1.45212 D19 3.11029 0.00002 -0.03840 -0.17960 -0.21790 2.89239 D20 3.12937 0.00045 -0.06472 -0.19393 -0.25611 2.87326 D21 -0.00615 -0.00009 -0.02846 -0.07943 -0.10570 -0.11185 D22 0.02360 -0.00001 0.01599 0.18048 0.19427 0.21787 D23 -3.11193 -0.00055 0.05225 0.29497 0.34469 -2.76724 D24 -1.11057 -0.00019 0.08650 0.22851 0.31253 -0.79804 D25 0.99062 -0.00027 0.09803 0.28576 0.38139 1.37201 D26 3.05416 -0.00022 0.08821 0.24471 0.33082 -2.89821 D27 1.99656 0.00026 0.00883 -0.13177 -0.12076 1.87580 D28 -2.18543 0.00018 0.02037 -0.07452 -0.05190 -2.23733 D29 -0.12190 0.00023 0.01055 -0.11557 -0.10247 -0.22437 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 2.614305 0.001800 NO RMS Displacement 0.749003 0.001200 NO Predicted change in Energy=-1.529333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596483 4.550614 -1.083121 2 1 0 0.202785 4.848853 -1.745389 3 6 0 -1.779507 5.071276 -1.247473 4 1 0 -2.017035 5.796322 -2.000549 5 1 0 -2.631014 4.808478 -0.637511 6 6 0 -0.196889 3.573913 -0.027180 7 1 0 -0.519155 3.893148 0.965830 8 1 0 0.887940 3.561879 0.114003 9 6 0 -0.045590 1.207063 0.699352 10 1 0 1.016061 1.369165 0.790474 11 6 0 -0.673227 0.682805 1.710953 12 1 0 -1.748961 0.702990 1.812960 13 1 0 -0.179846 0.313617 2.587655 14 6 0 -0.713227 2.117398 -0.276896 15 1 0 -0.593881 1.848086 -1.324758 16 1 0 -1.799461 2.094462 -0.164287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 C 1.302938 2.055936 0.000000 4 H 2.100341 2.427016 1.072024 0.000000 5 H 2.098662 3.042933 1.079899 1.791837 0.000000 6 C 1.492860 2.176568 2.497176 3.485143 2.796716 7 H 2.153240 2.963996 2.806276 3.829507 2.805081 8 H 2.148072 2.362853 3.353680 4.231187 3.808125 9 C 3.828842 4.393300 4.661410 5.677796 4.630531 10 H 4.028930 4.381809 5.066957 6.048901 5.212406 11 C 4.772074 5.483580 5.406924 6.459809 5.135114 12 H 4.951737 5.801666 5.333770 6.368418 4.861878 13 H 5.621416 6.284110 6.316838 7.381527 6.050925 14 C 2.565963 3.233635 3.287000 4.266776 3.324133 15 H 2.713310 3.133083 3.435205 4.250956 3.658707 16 H 2.885151 3.754403 3.167825 4.137991 2.877726 6 7 8 9 10 6 C 0.000000 7 H 1.091712 0.000000 8 H 1.094043 1.677874 0.000000 9 C 2.480468 2.740498 2.599860 0.000000 10 H 2.645888 2.959413 2.298266 1.077814 0.000000 11 C 3.406833 3.299280 3.643701 1.300811 2.042563 12 H 3.746631 3.522380 4.244166 2.096588 3.022352 13 H 4.179376 3.944425 4.220228 2.093312 2.402963 14 C 1.565375 2.176079 2.191589 1.492485 2.165541 15 H 2.195402 3.071588 2.683824 2.192842 2.701016 16 H 2.185363 2.480246 3.074554 2.146955 3.060194 11 12 13 14 15 11 C 0.000000 12 H 1.080749 0.000000 13 H 1.071602 1.792732 0.000000 14 C 2.451775 2.727781 3.426919 0.000000 15 H 3.252648 3.534222 4.222913 1.088480 0.000000 16 H 2.603403 2.418315 3.656193 1.092296 1.691395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936729 0.421830 0.016804 2 1 0 -2.396720 1.336895 -0.325888 3 6 0 -2.658616 -0.660804 0.083358 4 1 0 -3.698752 -0.705537 -0.172283 5 1 0 -2.264500 -1.615743 0.397917 6 6 0 -0.500290 0.554320 0.401147 7 1 0 -0.301099 0.127106 1.385853 8 1 0 -0.231703 1.599083 0.583526 9 6 0 1.881358 0.339643 -0.257933 10 1 0 1.974448 1.387860 -0.025000 11 6 0 2.742240 -0.482258 0.266921 12 1 0 2.595849 -1.552714 0.293584 13 1 0 3.593726 -0.165319 0.835120 14 6 0 0.496466 -0.075265 -0.628657 15 1 0 0.192347 0.165861 -1.645592 16 1 0 0.389831 -1.162282 -0.617073 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6257320 1.5212765 1.4607635 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6350632020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.675787631 A.U. after 13 cycles Convg = 0.8658D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021193230 0.004510862 -0.008260104 2 1 -0.002937337 0.000002920 -0.000137923 3 6 -0.026959332 0.004663600 0.002391036 4 1 0.005285354 -0.000594482 -0.004125234 5 1 0.005090967 -0.000768421 0.002730265 6 6 0.006294016 -0.008876742 0.022828334 7 1 -0.010030753 -0.001488959 -0.005839057 8 1 -0.003397056 -0.002610139 -0.012838092 9 6 0.010255411 0.030039572 0.008663368 10 1 0.003236828 -0.013602622 -0.008820703 11 6 -0.018951275 -0.009136800 0.025573144 12 1 0.002880520 -0.001938557 -0.006498189 13 1 0.005703965 -0.007354622 -0.003476968 14 6 -0.015385312 0.005300470 -0.021801573 15 1 0.012809485 0.000012341 0.002422475 16 1 0.004911290 0.001841578 0.007189219 ------------------------------------------------------------------- Cartesian Forces: Max 0.030039572 RMS 0.011119005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024559729 RMS 0.006283042 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 11 10 DE= 1.34D-02 DEPred=-1.53D-03 R=-8.77D+00 Trust test=-8.77D+00 RLast= 4.20D+00 DXMaxT set to 4.51D-01 ITU= -1 1 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00165 0.00254 0.01286 0.02275 Eigenvalues --- 0.02600 0.02682 0.02799 0.03477 0.03659 Eigenvalues --- 0.04233 0.05272 0.08092 0.08720 0.09701 Eigenvalues --- 0.12521 0.13118 0.14498 0.15512 0.15820 Eigenvalues --- 0.16001 0.16004 0.16465 0.19889 0.21753 Eigenvalues --- 0.22963 0.25086 0.28356 0.30756 0.33339 Eigenvalues --- 0.36838 0.37190 0.37222 0.37226 0.37230 Eigenvalues --- 0.37230 0.37241 0.37264 0.37583 0.39036 Eigenvalues --- 0.54122 0.71550 RFO step: Lambda=-3.41718163D-04 EMin= 1.44432596D-03 Quartic linear search produced a step of -0.86646. Iteration 1 RMS(Cart)= 0.16662532 RMS(Int)= 0.34744985 Iteration 2 RMS(Cart)= 0.09670653 RMS(Int)= 0.28673053 Iteration 3 RMS(Cart)= 0.09487747 RMS(Int)= 0.22725434 Iteration 4 RMS(Cart)= 0.09528612 RMS(Int)= 0.16784666 Iteration 5 RMS(Cart)= 0.09539550 RMS(Int)= 0.10846370 Iteration 6 RMS(Cart)= 0.09540623 RMS(Int)= 0.04916388 Iteration 7 RMS(Cart)= 0.07865244 RMS(Int)= 0.00306530 Iteration 8 RMS(Cart)= 0.00429767 RMS(Int)= 0.00018413 Iteration 9 RMS(Cart)= 0.00000778 RMS(Int)= 0.00018397 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04088 -0.00209 -0.00576 0.00028 -0.00548 2.03540 R2 2.46220 0.01625 0.02159 0.00101 0.02260 2.48480 R3 2.82110 0.00990 0.04535 -0.00141 0.04394 2.86503 R4 2.02583 0.00132 0.00234 -0.00046 0.00189 2.02772 R5 2.04071 -0.00229 -0.00800 0.00077 -0.00722 2.03349 R6 2.06304 -0.00279 -0.01229 0.00161 -0.01069 2.05235 R7 2.06744 -0.00500 -0.01353 0.00015 -0.01337 2.05407 R8 2.95813 -0.00712 -0.02887 0.00192 -0.02694 2.93119 R9 2.03677 0.00040 -0.00155 0.00072 -0.00082 2.03595 R10 2.45818 0.02456 0.02501 0.00215 0.02716 2.48534 R11 2.82039 0.01271 0.02776 -0.00015 0.02761 2.84800 R12 2.04232 -0.00352 -0.01006 0.00045 -0.00962 2.03270 R13 2.02503 0.00232 0.00294 -0.00019 0.00275 2.02778 R14 2.05693 -0.00093 -0.00333 0.00169 -0.00164 2.05529 R15 2.06414 -0.00418 -0.01250 0.00031 -0.01219 2.05195 A1 2.07631 0.00149 0.00570 0.00057 0.00617 2.08248 A2 2.00019 0.00549 0.02110 0.00231 0.02331 2.02350 A3 2.20644 -0.00696 -0.02660 -0.00258 -0.02928 2.17717 A4 2.16525 -0.00530 -0.03465 -0.00107 -0.03571 2.12954 A5 2.15010 -0.00225 -0.01802 -0.00027 -0.01830 2.13181 A6 1.96781 0.00756 0.05269 0.00134 0.05404 2.02184 A7 1.95309 -0.00144 -0.03031 -0.00077 -0.03100 1.92209 A8 1.94324 -0.00182 -0.02826 -0.00272 -0.03087 1.91237 A9 1.99065 0.00017 -0.02559 -0.00005 -0.02548 1.96516 A10 1.75030 0.00711 0.10539 0.00099 0.10631 1.85662 A11 1.89633 -0.00141 0.00039 0.00116 0.00166 1.89799 A12 1.91497 -0.00186 -0.01032 0.00162 -0.00862 1.90636 A13 2.06023 -0.00337 0.02476 0.00241 0.02791 2.08814 A14 1.98689 0.00024 0.02456 0.00380 0.02910 2.01599 A15 2.13965 0.00905 0.03378 0.00271 0.03723 2.17689 A16 2.14853 -0.00265 -0.01915 0.00045 -0.01832 2.13021 A17 2.15667 -0.00270 -0.02557 -0.00115 -0.02634 2.13033 A18 1.96871 0.00653 0.05274 0.00052 0.05363 2.02234 A19 1.89192 0.01233 0.04439 0.00196 0.04642 1.93833 A20 1.92583 -0.00520 -0.02375 0.00062 -0.02304 1.90278 A21 1.90828 -0.00493 0.00028 0.00161 0.00192 1.91019 A22 2.01500 -0.00662 -0.08835 -0.00098 -0.08932 1.92568 A23 1.94401 -0.00448 -0.02107 -0.00306 -0.02417 1.91984 A24 1.77531 0.00791 0.09047 -0.00019 0.09017 1.86548 D1 -0.01275 0.00092 0.00918 0.00199 0.01120 -0.00155 D2 3.12069 0.00139 0.01512 0.00255 0.01770 3.13839 D3 3.10405 0.00216 0.02865 0.01754 0.04615 -3.13299 D4 -0.04569 0.00262 0.03459 0.01810 0.05265 0.00696 D5 2.26574 0.00449 1.49550 -0.07686 1.41872 -2.59872 D6 0.32273 -0.00230 1.40135 -0.07604 1.32531 1.64803 D7 -1.85592 0.00157 1.45465 -0.07596 1.37868 -0.47724 D8 -0.85199 0.00334 1.47678 -0.09180 1.38501 0.53302 D9 -2.79501 -0.00345 1.38263 -0.09098 1.29160 -1.50341 D10 1.30953 0.00042 1.43593 -0.09091 1.34497 2.65450 D11 2.96375 -0.00055 0.12398 -0.01188 0.11208 3.07582 D12 0.74151 0.00266 0.22142 -0.01248 0.20893 0.95044 D13 -1.19717 -0.00140 0.12627 -0.01343 0.11283 -1.08434 D14 -1.12764 -0.00344 0.06745 -0.01203 0.05540 -1.07224 D15 2.93331 -0.00023 0.16489 -0.01262 0.15225 3.08556 D16 0.99463 -0.00429 0.06974 -0.01357 0.05615 1.05078 D17 0.77012 0.00325 0.18651 -0.00952 0.17702 0.94714 D18 -1.45212 0.00647 0.28395 -0.01012 0.27387 -1.17824 D19 2.89239 0.00240 0.18880 -0.01107 0.17777 3.07016 D20 2.87326 0.01056 0.22191 -0.00576 0.21605 3.08931 D21 -0.11185 0.00012 0.09158 -0.00423 0.08726 -0.02459 D22 0.21787 -0.00331 -0.16833 -0.02784 -0.19608 0.02178 D23 -2.76724 -0.01375 -0.29866 -0.02632 -0.32488 -3.09212 D24 -0.79804 -0.00673 -0.27080 0.01896 -0.25187 -1.04991 D25 1.37201 -0.00853 -0.33046 0.02063 -0.30995 1.06206 D26 -2.89821 -0.00587 -0.28664 0.01757 -0.26907 3.11591 D27 1.87580 0.00557 0.10463 0.03986 0.14457 2.02037 D28 -2.23733 0.00377 0.04497 0.04154 0.08648 -2.15085 D29 -0.22437 0.00642 0.08879 0.03848 0.12737 -0.09700 Item Value Threshold Converged? Maximum Force 0.024560 0.000450 NO RMS Force 0.006283 0.000300 NO Maximum Displacement 2.352640 0.001800 NO RMS Displacement 0.628613 0.001200 NO Predicted change in Energy=-2.848890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976276 4.359877 -1.233658 2 1 0 -0.821786 3.883575 -2.187277 3 6 0 -1.558306 5.538106 -1.189246 4 1 0 -1.885326 6.044826 -2.076754 5 1 0 -1.737728 6.053441 -0.261787 6 6 0 -0.500391 3.584994 -0.020529 7 1 0 -1.128003 3.810368 0.836692 8 1 0 0.504836 3.903288 0.243488 9 6 0 0.058124 1.320970 0.938373 10 1 0 1.075488 1.566580 1.194089 11 6 0 -0.622117 0.492302 1.700145 12 1 0 -1.654021 0.256961 1.508227 13 1 0 -0.189280 0.028701 2.565693 14 6 0 -0.506044 2.051416 -0.253055 15 1 0 0.074870 1.825899 -1.144449 16 1 0 -1.521532 1.718766 -0.445891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077089 0.000000 3 C 1.314898 2.067850 0.000000 4 H 2.091945 2.411294 1.073022 0.000000 5 H 2.095830 3.042167 1.076077 1.820979 0.000000 6 C 1.516111 2.210711 2.509927 3.492403 2.771721 7 H 2.147401 3.040316 2.697159 3.748934 2.570953 8 H 2.141057 2.769284 2.996984 3.960123 3.147627 9 C 3.875908 4.136530 4.992380 5.931509 5.202092 10 H 4.231571 4.516829 5.328243 6.286455 5.492329 11 C 4.867316 5.162621 5.889412 6.833095 6.001670 12 H 4.981083 5.244205 5.930937 6.812119 6.061282 13 H 5.814939 6.152304 6.806420 7.786055 6.832996 14 C 2.551802 2.682856 3.760415 4.601697 4.187282 15 H 2.744797 2.474977 4.055830 4.744566 4.683665 16 H 2.809510 2.865042 3.891181 4.637548 4.343966 6 7 8 9 10 6 C 0.000000 7 H 1.086056 0.000000 8 H 1.086967 1.739738 0.000000 9 C 2.521357 2.759410 2.711234 0.000000 10 H 2.834199 3.165073 2.586405 1.077378 0.000000 11 C 3.541226 3.465694 3.876429 1.315186 2.071721 12 H 3.839760 3.654361 4.422209 2.094824 3.043682 13 H 4.408237 4.262822 4.570215 2.092687 2.417852 14 C 1.551117 2.160624 2.167456 1.507096 2.197847 15 H 2.165304 3.051220 2.535111 2.143218 2.556803 16 H 2.169439 2.484891 3.058357 2.137696 3.075257 11 12 13 14 15 11 C 0.000000 12 H 1.075660 0.000000 13 H 1.073055 1.820935 0.000000 14 C 2.501859 2.764061 3.483828 0.000000 15 H 3.218072 3.533739 4.130963 1.087613 0.000000 16 H 2.630330 2.443973 3.701467 1.085844 1.745840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905350 0.330353 -0.036940 2 1 0 -1.945292 1.387105 -0.241390 3 6 0 -2.991684 -0.395555 -0.184906 4 1 0 -3.922801 0.032379 -0.503139 5 1 0 -3.002493 -1.454898 0.003820 6 6 0 -0.557448 -0.210432 0.398149 7 1 0 -0.441472 -1.237474 0.064605 8 1 0 -0.507487 -0.233272 1.483728 9 6 0 1.942509 0.116657 0.376544 10 1 0 2.052261 0.135400 1.448154 11 6 0 2.894941 -0.404349 -0.365844 12 1 0 2.805381 -0.486111 -1.434647 13 1 0 3.798500 -0.796712 0.059692 14 6 0 0.626450 0.628467 -0.150121 15 1 0 0.484875 1.668917 0.133290 16 1 0 0.622023 0.593822 -1.235403 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6481968 1.3454457 1.3236539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3644698613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690119856 A.U. after 13 cycles Convg = 0.9075D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001262813 -0.002514031 0.000223814 2 1 0.001320044 0.000364735 0.000221726 3 6 -0.001669402 0.002248242 0.001336251 4 1 0.000949712 -0.000033061 -0.000738636 5 1 -0.000271802 -0.001215169 -0.000299886 6 6 -0.000476608 0.000515452 0.002185694 7 1 0.000131757 0.000061399 -0.001452809 8 1 0.001388147 -0.001410522 -0.001983186 9 6 -0.000113490 0.003261715 0.002173595 10 1 0.000625123 -0.001932634 -0.001583346 11 6 -0.002302002 -0.000309403 0.001819192 12 1 0.001099946 -0.000493813 -0.001278976 13 1 0.000947959 -0.000373985 -0.000291237 14 6 -0.002390634 0.000579106 -0.002372260 15 1 0.001592005 0.000410235 0.001307421 16 1 0.000432059 0.000841735 0.000732642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261715 RMS 0.001371631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002036141 RMS 0.000779685 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 DE= -9.24D-04 DEPred=-2.85D-03 R= 3.24D-01 Trust test= 3.24D-01 RLast= 7.70D-01 DXMaxT set to 4.51D-01 ITU= 0 -1 1 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00177 0.00141 0.00222 0.00998 0.02085 Eigenvalues --- 0.02280 0.02601 0.02682 0.03540 0.03916 Eigenvalues --- 0.04139 0.05324 0.06876 0.08860 0.09263 Eigenvalues --- 0.12413 0.12736 0.14729 0.15527 0.15954 Eigenvalues --- 0.16000 0.16009 0.16280 0.19744 0.21526 Eigenvalues --- 0.22810 0.24821 0.28097 0.29814 0.33158 Eigenvalues --- 0.36219 0.37066 0.37197 0.37223 0.37229 Eigenvalues --- 0.37230 0.37230 0.37240 0.37397 0.38043 Eigenvalues --- 0.54101 0.69631 RFO step: Lambda=-3.44610305D-03 EMin=-1.76904889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10689043 RMS(Int)= 0.05902506 Iteration 2 RMS(Cart)= 0.07864650 RMS(Int)= 0.00716542 Iteration 3 RMS(Cart)= 0.00805563 RMS(Int)= 0.00066707 Iteration 4 RMS(Cart)= 0.00007688 RMS(Int)= 0.00066245 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00066245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03540 -0.00017 0.00000 -0.00004 -0.00004 2.03536 R2 2.48480 0.00135 0.00000 0.00290 0.00290 2.48770 R3 2.86503 -0.00089 0.00000 -0.02774 -0.02774 2.83729 R4 2.02772 0.00031 0.00000 0.00278 0.00278 2.03050 R5 2.03349 -0.00080 0.00000 -0.00676 -0.00676 2.02673 R6 2.05235 -0.00121 0.00000 -0.00896 -0.00896 2.04339 R7 2.05407 0.00039 0.00000 0.00611 0.00611 2.06018 R8 2.93119 -0.00204 0.00000 -0.00805 -0.00805 2.92313 R9 2.03595 -0.00023 0.00000 -0.00262 -0.00262 2.03333 R10 2.48534 0.00102 0.00000 -0.00619 -0.00619 2.47915 R11 2.84800 0.00069 0.00000 -0.00163 -0.00163 2.84637 R12 2.03270 -0.00072 0.00000 -0.00337 -0.00337 2.02933 R13 2.02778 0.00031 0.00000 0.00118 0.00118 2.02896 R14 2.05529 -0.00031 0.00000 -0.00471 -0.00471 2.05058 R15 2.05195 -0.00079 0.00000 -0.00348 -0.00348 2.04846 A1 2.08248 0.00037 0.00000 0.01434 0.01134 2.09382 A2 2.02350 -0.00037 0.00000 -0.02358 -0.02634 1.99716 A3 2.17717 0.00001 0.00000 0.01043 0.00757 2.18474 A4 2.12954 -0.00057 0.00000 -0.00050 -0.00052 2.12902 A5 2.13181 -0.00038 0.00000 -0.00600 -0.00602 2.12579 A6 2.02184 0.00095 0.00000 0.00652 0.00651 2.02835 A7 1.92209 -0.00024 0.00000 -0.01085 -0.01082 1.91127 A8 1.91237 0.00027 0.00000 0.00300 0.00275 1.91512 A9 1.96516 -0.00040 0.00000 -0.01587 -0.01602 1.94914 A10 1.85662 0.00094 0.00000 0.03019 0.03024 1.88686 A11 1.89799 0.00018 0.00000 0.01111 0.01104 1.90903 A12 1.90636 -0.00068 0.00000 -0.01497 -0.01507 1.89128 A13 2.08814 0.00001 0.00000 0.00775 0.00759 2.09573 A14 2.01599 -0.00012 0.00000 -0.00168 -0.00182 2.01417 A15 2.17689 0.00020 0.00000 -0.00803 -0.00818 2.16870 A16 2.13021 -0.00050 0.00000 -0.00492 -0.00496 2.12525 A17 2.13033 -0.00043 0.00000 -0.00396 -0.00400 2.12633 A18 2.02234 0.00098 0.00000 0.00927 0.00923 2.03156 A19 1.93833 0.00122 0.00000 0.00298 0.00292 1.94125 A20 1.90278 -0.00038 0.00000 -0.00161 -0.00173 1.90106 A21 1.91019 -0.00078 0.00000 -0.00690 -0.00692 1.90327 A22 1.92568 -0.00106 0.00000 -0.02685 -0.02686 1.89882 A23 1.91984 -0.00004 0.00000 0.01051 0.01056 1.93040 A24 1.86548 0.00102 0.00000 0.02250 0.02258 1.88806 D1 -0.00155 -0.00047 0.00000 -0.01875 -0.01799 -0.01955 D2 3.13839 -0.00036 0.00000 -0.00810 -0.00735 3.13105 D3 -3.13299 -0.00105 0.00000 -0.16599 -0.16675 2.98345 D4 0.00696 -0.00094 0.00000 -0.15534 -0.15610 -0.14914 D5 -2.59872 -0.00064 0.00000 -0.44629 -0.44572 -3.04444 D6 1.64803 -0.00180 0.00000 -0.47838 -0.47774 1.17029 D7 -0.47724 -0.00085 0.00000 -0.45067 -0.44998 -0.92721 D8 0.53302 -0.00007 0.00000 -0.30334 -0.30404 0.22898 D9 -1.50341 -0.00124 0.00000 -0.33543 -0.33606 -1.83947 D10 2.65450 -0.00028 0.00000 -0.30772 -0.30830 2.34621 D11 3.07582 -0.00021 0.00000 0.01921 0.01931 3.09514 D12 0.95044 0.00058 0.00000 0.05193 0.05203 1.00246 D13 -1.08434 0.00001 0.00000 0.02971 0.02980 -1.05454 D14 -1.07224 -0.00065 0.00000 0.00272 0.00271 -1.06952 D15 3.08556 0.00014 0.00000 0.03544 0.03543 3.12099 D16 1.05078 -0.00043 0.00000 0.01322 0.01320 1.06399 D17 0.94714 0.00020 0.00000 0.03664 0.03656 0.98370 D18 -1.17824 0.00099 0.00000 0.06935 0.06927 -1.10897 D19 3.07016 0.00042 0.00000 0.04714 0.04705 3.11721 D20 3.08931 0.00197 0.00000 0.03030 0.03026 3.11957 D21 -0.02459 0.00012 0.00000 0.01279 0.01274 -0.01185 D22 0.02178 0.00047 0.00000 0.06377 0.06382 0.08560 D23 -3.09212 -0.00137 0.00000 0.04626 0.04631 -3.04581 D24 -1.04991 -0.00079 0.00000 -0.01802 -0.01810 -1.06800 D25 1.06206 -0.00117 0.00000 -0.03611 -0.03606 1.02600 D26 3.11591 -0.00059 0.00000 -0.01837 -0.01845 3.09745 D27 2.02037 0.00066 0.00000 -0.04987 -0.04987 1.97050 D28 -2.15085 0.00028 0.00000 -0.06796 -0.06783 -2.21868 D29 -0.09700 0.00086 0.00000 -0.05022 -0.05023 -0.14723 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.750948 0.001800 NO RMS Displacement 0.186964 0.001200 NO Predicted change in Energy=-3.386122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899948 4.370694 -1.221553 2 1 0 -0.469979 4.080612 -2.165508 3 6 0 -1.683877 5.426013 -1.152653 4 1 0 -1.901611 6.030456 -2.013920 5 1 0 -2.135113 5.735566 -0.230255 6 6 0 -0.392890 3.591405 -0.042614 7 1 0 -0.943702 3.877055 0.842966 8 1 0 0.659824 3.820262 0.124571 9 6 0 0.039308 1.293751 0.896817 10 1 0 1.088455 1.445377 1.081360 11 6 0 -0.675637 0.568486 1.723834 12 1 0 -1.728415 0.415980 1.576839 13 1 0 -0.242033 0.103101 2.588815 14 6 0 -0.531000 2.066631 -0.263418 15 1 0 0.006724 1.791476 -1.164878 16 1 0 -1.577600 1.823205 -0.406341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077067 0.000000 3 C 1.316432 2.075941 0.000000 4 H 2.094275 2.423725 1.074495 0.000000 5 H 2.090737 3.042491 1.072499 1.822894 0.000000 6 C 1.501431 2.179896 2.502923 3.480123 2.769112 7 H 2.123166 3.052338 2.632418 3.703583 2.454654 8 H 2.132583 2.566846 3.114911 4.002381 3.406753 9 C 3.851918 4.171787 4.923951 5.888628 5.072290 10 H 4.220738 4.462660 5.340609 6.288419 5.524260 11 C 4.814811 5.244455 5.734658 6.731043 5.713778 12 H 4.914988 5.386868 5.705483 6.666775 5.632849 13 H 5.758828 6.202913 6.664150 7.685890 6.576897 14 C 2.522469 2.770882 3.661327 4.544749 4.004418 15 H 2.734525 2.543354 4.008509 4.725629 4.584412 16 H 2.759254 3.068775 3.680830 4.515558 3.955806 6 7 8 9 10 6 C 0.000000 7 H 1.081315 0.000000 8 H 1.090199 1.758014 0.000000 9 C 2.519631 2.764538 2.713792 0.000000 10 H 2.839567 3.177980 2.596007 1.075991 0.000000 11 C 3.512595 3.434301 3.862014 1.311912 2.072132 12 H 3.806518 3.624001 4.404759 2.087524 3.039723 13 H 4.372121 4.216996 4.550069 2.087978 2.417503 14 C 1.546856 2.161492 2.154952 1.506234 2.194771 15 H 2.158451 3.047030 2.491022 2.121175 2.517045 16 H 2.159251 2.486141 3.045681 2.143113 3.076338 11 12 13 14 15 11 C 0.000000 12 H 1.073876 0.000000 13 H 1.073679 1.825191 0.000000 14 C 2.492896 2.746816 3.474793 0.000000 15 H 3.210293 3.524161 4.123433 1.085121 0.000000 16 H 2.631635 2.436396 3.703168 1.084000 1.756835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898152 0.313538 -0.110016 2 1 0 -2.046152 1.296221 -0.525351 3 6 0 -2.902905 -0.535248 -0.055003 4 1 0 -3.887148 -0.275130 -0.398726 5 1 0 -2.786223 -1.524039 0.343658 6 6 0 -0.551487 0.101726 0.519208 7 1 0 -0.452197 -0.932060 0.820323 8 1 0 -0.459185 0.724317 1.409373 9 6 0 1.940378 0.311643 0.210847 10 1 0 2.105832 0.936995 1.070682 11 6 0 2.831033 -0.590295 -0.127316 12 1 0 2.684508 -1.242125 -0.968063 13 1 0 3.741168 -0.722883 0.426633 14 6 0 0.596434 0.466119 -0.451492 15 1 0 0.477810 1.498132 -0.765125 16 1 0 0.529782 -0.164338 -1.330774 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3180961 1.3954543 1.3616817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4105318174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690529189 A.U. after 13 cycles Convg = 0.4678D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011241393 0.009225791 -0.003475549 2 1 -0.001527070 0.000939722 -0.001549626 3 6 -0.001836820 -0.001905516 -0.001914349 4 1 -0.002991163 -0.003174961 -0.000358395 5 1 0.001473454 0.001978087 0.002025959 6 6 -0.003852834 -0.005188555 0.001988060 7 1 0.000864801 -0.000530411 0.003165248 8 1 -0.002434033 0.001428055 -0.001142761 9 6 -0.001361320 0.008600390 0.002313007 10 1 0.001159980 -0.001697967 -0.000667020 11 6 -0.001106658 -0.004189483 0.004325414 12 1 -0.000608109 0.000317560 0.000457423 13 1 0.000024651 -0.001807549 -0.001073868 14 6 0.001276312 -0.004048923 -0.001149007 15 1 -0.000849491 0.001037176 -0.002804841 16 1 0.000526907 -0.000983417 -0.000139696 ------------------------------------------------------------------- Cartesian Forces: Max 0.011241393 RMS 0.003207839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006398938 RMS 0.001958611 Search for a local minimum. Step number 13 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 12 13 DE= -4.09D-04 DEPred=-3.39D-03 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.01D+00 DXMaxT set to 4.51D-01 ITU= 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00178 0.00242 0.01598 0.02132 Eigenvalues --- 0.02599 0.02678 0.03399 0.03882 0.04187 Eigenvalues --- 0.04412 0.05368 0.07504 0.08901 0.09232 Eigenvalues --- 0.12616 0.13205 0.15137 0.15535 0.15979 Eigenvalues --- 0.16002 0.16061 0.16327 0.19772 0.22059 Eigenvalues --- 0.22913 0.25212 0.28382 0.30334 0.33899 Eigenvalues --- 0.36488 0.37197 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37239 0.37422 0.37645 0.38090 Eigenvalues --- 0.54600 0.70151 RFO step: Lambda=-1.51592787D-03 EMin= 1.28231655D-03 Quartic linear search produced a step of -0.39483. Iteration 1 RMS(Cart)= 0.04125608 RMS(Int)= 0.00112044 Iteration 2 RMS(Cart)= 0.00201550 RMS(Int)= 0.00020011 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00020009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03536 0.00050 0.00002 0.00124 0.00125 2.03661 R2 2.48770 -0.00050 -0.00114 -0.00095 -0.00210 2.48560 R3 2.83729 0.00566 0.01095 -0.00593 0.00502 2.84231 R4 2.03050 -0.00089 -0.00110 -0.00047 -0.00157 2.02893 R5 2.02673 0.00169 0.00267 0.00030 0.00297 2.02970 R6 2.04339 0.00201 0.00354 0.00027 0.00381 2.04720 R7 2.06018 -0.00223 -0.00241 0.00118 -0.00123 2.05895 R8 2.92313 0.00264 0.00318 0.00271 0.00589 2.92902 R9 2.03333 0.00078 0.00104 0.00024 0.00127 2.03460 R10 2.47915 0.00640 0.00244 0.00120 0.00364 2.48279 R11 2.84637 0.00278 0.00064 0.00034 0.00098 2.84735 R12 2.02933 0.00049 0.00133 0.00007 0.00140 2.03073 R13 2.02896 -0.00007 -0.00047 -0.00003 -0.00050 2.02846 R14 2.05058 0.00165 0.00186 0.00165 0.00351 2.05409 R15 2.04846 -0.00027 0.00138 -0.00096 0.00041 2.04888 A1 2.09382 -0.00183 -0.00448 0.00128 -0.00411 2.08971 A2 1.99716 0.00300 0.01040 0.00016 0.00964 2.00680 A3 2.18474 -0.00078 -0.00299 0.00577 0.00187 2.18660 A4 2.12902 -0.00043 0.00021 0.00078 0.00091 2.12993 A5 2.12579 0.00013 0.00238 -0.00031 0.00199 2.12778 A6 2.02835 0.00031 -0.00257 -0.00033 -0.00296 2.02539 A7 1.91127 0.00151 0.00427 0.00923 0.01345 1.92472 A8 1.91512 -0.00284 -0.00109 -0.00840 -0.00939 1.90574 A9 1.94914 0.00228 0.00633 0.00217 0.00850 1.95765 A10 1.88686 -0.00030 -0.01194 -0.00481 -0.01674 1.87012 A11 1.90903 -0.00209 -0.00436 0.00213 -0.00232 1.90671 A12 1.89128 0.00135 0.00595 -0.00067 0.00534 1.89663 A13 2.09573 -0.00173 -0.00300 0.00006 -0.00316 2.09257 A14 2.01417 -0.00069 0.00072 0.00009 0.00059 2.01476 A15 2.16870 0.00263 0.00323 0.00263 0.00565 2.17435 A16 2.12525 0.00003 0.00196 0.00035 0.00232 2.12757 A17 2.12633 0.00041 0.00158 0.00100 0.00258 2.12892 A18 2.03156 -0.00042 -0.00364 -0.00123 -0.00486 2.02670 A19 1.94125 -0.00058 -0.00115 -0.00123 -0.00236 1.93888 A20 1.90106 -0.00114 0.00068 -0.00140 -0.00070 1.90036 A21 1.90327 0.00107 0.00273 0.00066 0.00340 1.90667 A22 1.89882 0.00218 0.01060 0.00559 0.01620 1.91502 A23 1.93040 -0.00087 -0.00417 0.00177 -0.00241 1.92799 A24 1.88806 -0.00067 -0.00892 -0.00557 -0.01451 1.87355 D1 -0.01955 0.00177 0.00710 -0.00828 -0.00124 -0.02079 D2 3.13105 0.00043 0.00290 -0.02783 -0.02500 3.10605 D3 2.98345 0.00558 0.06584 0.05823 0.12413 3.10759 D4 -0.14914 0.00423 0.06163 0.03868 0.10038 -0.04876 D5 -3.04444 0.00091 0.17598 -0.17734 -0.00143 -3.04588 D6 1.17029 0.00207 0.18863 -0.17200 0.01658 1.18687 D7 -0.92721 0.00080 0.17766 -0.16695 0.01070 -0.91651 D8 0.22898 -0.00239 0.12004 -0.24065 -0.12060 0.10838 D9 -1.83947 -0.00123 0.13269 -0.23531 -0.10258 -1.94205 D10 2.34621 -0.00250 0.12172 -0.23026 -0.10846 2.23774 D11 3.09514 -0.00030 -0.00763 -0.01433 -0.02199 3.07315 D12 1.00246 -0.00190 -0.02054 -0.01959 -0.04015 0.96231 D13 -1.05454 -0.00105 -0.01177 -0.01247 -0.02426 -1.07880 D14 -1.06952 0.00167 -0.00107 0.00016 -0.00091 -1.07043 D15 3.12099 0.00007 -0.01399 -0.00510 -0.01908 3.10191 D16 1.06399 0.00092 -0.00521 0.00202 -0.00319 1.06080 D17 0.98370 0.00091 -0.01443 -0.00479 -0.01921 0.96450 D18 -1.10897 -0.00069 -0.02735 -0.01005 -0.03737 -1.14635 D19 3.11721 0.00016 -0.01858 -0.00293 -0.02148 3.09573 D20 3.11957 0.00067 -0.01195 0.01756 0.00561 3.12517 D21 -0.01185 -0.00057 -0.00503 0.00278 -0.00226 -0.01411 D22 0.08560 -0.00175 -0.02520 -0.01507 -0.04027 0.04534 D23 -3.04581 -0.00299 -0.01828 -0.02986 -0.04813 -3.09395 D24 -1.06800 -0.00097 0.00715 0.00220 0.00934 -1.05866 D25 1.02600 -0.00134 0.01424 0.00331 0.01753 1.04353 D26 3.09745 -0.00133 0.00729 0.00098 0.00827 3.10573 D27 1.97050 0.00127 0.01969 0.03344 0.05315 2.02365 D28 -2.21868 0.00091 0.02678 0.03456 0.06134 -2.15735 D29 -0.14723 0.00091 0.01983 0.03223 0.05208 -0.09515 Item Value Threshold Converged? Maximum Force 0.006399 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.128980 0.001800 NO RMS Displacement 0.041606 0.001200 NO Predicted change in Energy=-1.356451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843437 4.406234 -1.219245 2 1 0 -0.426806 4.106200 -2.166820 3 6 0 -1.689091 5.412358 -1.167719 4 1 0 -1.969864 5.965786 -2.043868 5 1 0 -2.149891 5.720211 -0.247654 6 6 0 -0.368263 3.609220 -0.035498 7 1 0 -0.903327 3.908312 0.857730 8 1 0 0.687005 3.818518 0.136890 9 6 0 0.026610 1.305559 0.908243 10 1 0 1.079904 1.442823 1.084123 11 6 0 -0.679960 0.551438 1.719556 12 1 0 -1.735664 0.404313 1.583018 13 1 0 -0.237234 0.048337 2.558070 14 6 0 -0.543113 2.084042 -0.249204 15 1 0 -0.038117 1.797407 -1.168085 16 1 0 -1.596242 1.859310 -0.375476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077729 0.000000 3 C 1.315321 2.073069 0.000000 4 H 2.093094 2.419547 1.073663 0.000000 5 H 2.092211 3.042574 1.074072 1.821840 0.000000 6 C 1.504087 2.189280 2.505557 3.485983 2.770468 7 H 2.136665 3.068246 2.642352 3.713485 2.461458 8 H 2.127620 2.574960 3.144545 4.052829 3.436902 9 C 3.859711 4.183920 4.911114 5.866735 5.055928 10 H 4.217410 4.464569 5.338101 6.288291 5.522794 11 C 4.850024 5.272982 5.743104 6.718808 5.722485 12 H 4.966298 5.429397 5.713951 6.643729 5.637527 13 H 5.798867 6.231113 6.690449 7.693897 6.610635 14 C 2.534512 2.789247 3.637942 4.508256 3.975357 15 H 2.730776 2.545403 3.974114 4.676968 4.549195 16 H 2.786662 3.102420 3.641486 4.448176 3.902490 6 7 8 9 10 6 C 0.000000 7 H 1.083331 0.000000 8 H 1.089548 1.748380 0.000000 9 C 2.520600 2.764355 2.710364 0.000000 10 H 2.836197 3.172238 2.587575 1.076663 0.000000 11 C 3.539407 3.472930 3.879077 1.313837 2.072550 12 H 3.841979 3.673804 4.429154 2.091213 3.042174 13 H 4.407227 4.270157 4.574997 2.090969 2.419084 14 C 1.549971 2.164028 2.161173 1.506752 2.196157 15 H 2.162040 3.050973 2.512699 2.134770 2.539319 16 H 2.164648 2.489847 3.051923 2.142013 3.076629 11 12 13 14 15 11 C 0.000000 12 H 1.074616 0.000000 13 H 1.073416 1.822838 0.000000 14 C 2.498723 2.756937 3.481156 0.000000 15 H 3.209809 3.520077 4.121059 1.086980 0.000000 16 H 2.634248 2.443798 3.705701 1.084219 1.749233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914849 0.327569 -0.095874 2 1 0 -2.062981 1.260555 -0.614618 3 6 0 -2.894128 -0.548551 -0.036737 4 1 0 -3.855246 -0.358956 -0.476123 5 1 0 -2.774693 -1.502090 0.442982 6 6 0 -0.556937 0.156179 0.527807 7 1 0 -0.457482 -0.839414 0.943150 8 1 0 -0.450024 0.860407 1.352275 9 6 0 1.934725 0.319028 0.183538 10 1 0 2.103749 1.032039 0.972366 11 6 0 2.848623 -0.584584 -0.089310 12 1 0 2.707329 -1.320641 -0.859411 13 1 0 3.778438 -0.632050 0.444930 14 6 0 0.588129 0.403066 -0.487220 15 1 0 0.459628 1.387460 -0.929917 16 1 0 0.517910 -0.323558 -1.288854 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2980035 1.3897551 1.3583781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1308398716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692098100 A.U. after 11 cycles Convg = 0.8274D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001619878 0.000407891 -0.003279825 2 1 0.000585920 0.001612315 -0.000052842 3 6 -0.002569567 -0.000424703 -0.000142553 4 1 -0.000248732 -0.001023114 -0.000281058 5 1 0.001258071 0.000952859 0.000874956 6 6 0.001107500 -0.000451044 0.002934633 7 1 -0.000362159 -0.000206315 0.000485834 8 1 -0.000955236 -0.000597486 -0.000906449 9 6 -0.000114373 0.003787775 0.000903538 10 1 0.000506829 -0.001138412 -0.000544100 11 6 -0.001297074 -0.002499086 0.002269373 12 1 -0.000009722 0.000278760 -0.000140385 13 1 0.000382451 -0.000504354 -0.000426265 14 6 -0.000626619 -0.000558455 -0.002167776 15 1 0.000588631 0.000411935 -0.000097679 16 1 0.000134202 -0.000048566 0.000570598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787775 RMS 0.001269369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003112482 RMS 0.000795743 Search for a local minimum. Step number 14 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 13 14 DE= -1.57D-03 DEPred=-1.36D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 7.5895D-01 8.6864D-01 Trust test= 1.16D+00 RLast= 2.90D-01 DXMaxT set to 7.59D-01 ITU= 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00176 0.00244 0.01721 0.02096 Eigenvalues --- 0.02543 0.02605 0.03093 0.03733 0.04183 Eigenvalues --- 0.04335 0.05347 0.07511 0.08879 0.09348 Eigenvalues --- 0.12624 0.13124 0.15181 0.15514 0.15988 Eigenvalues --- 0.16001 0.16030 0.16298 0.19777 0.22048 Eigenvalues --- 0.22901 0.25094 0.28280 0.30482 0.32973 Eigenvalues --- 0.36511 0.37162 0.37217 0.37223 0.37230 Eigenvalues --- 0.37234 0.37238 0.37277 0.37429 0.38087 Eigenvalues --- 0.54094 0.69290 RFO step: Lambda=-6.08777062D-04 EMin= 1.26478800D-03 Quartic linear search produced a step of 0.29001. Iteration 1 RMS(Cart)= 0.07923702 RMS(Int)= 0.00296535 Iteration 2 RMS(Cart)= 0.00448653 RMS(Int)= 0.00014761 Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00014737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03661 -0.00018 0.00036 -0.00022 0.00015 2.03676 R2 2.48560 0.00064 -0.00061 0.00026 -0.00035 2.48524 R3 2.84231 0.00287 0.00146 0.00118 0.00264 2.84495 R4 2.02893 -0.00023 -0.00046 -0.00043 -0.00089 2.02804 R5 2.02970 0.00048 0.00086 0.00031 0.00117 2.03088 R6 2.04720 0.00052 0.00110 0.00017 0.00127 2.04847 R7 2.05895 -0.00118 -0.00036 -0.00118 -0.00154 2.05741 R8 2.92902 0.00026 0.00171 0.00173 0.00344 2.93246 R9 2.03460 0.00026 0.00037 0.00020 0.00057 2.03517 R10 2.48279 0.00311 0.00106 0.00215 0.00320 2.48599 R11 2.84735 0.00142 0.00028 0.00169 0.00198 2.84933 R12 2.03073 -0.00001 0.00041 -0.00014 0.00026 2.03099 R13 2.02846 0.00006 -0.00014 -0.00010 -0.00024 2.02822 R14 2.05409 0.00025 0.00102 0.00010 0.00112 2.05521 R15 2.04888 -0.00019 0.00012 -0.00072 -0.00060 2.04828 A1 2.08971 -0.00025 -0.00119 0.00091 -0.00093 2.08878 A2 2.00680 0.00154 0.00280 0.00268 0.00483 2.01163 A3 2.18660 -0.00130 0.00054 -0.00375 -0.00385 2.18275 A4 2.12993 -0.00057 0.00027 -0.00239 -0.00226 2.12767 A5 2.12778 -0.00007 0.00058 -0.00125 -0.00081 2.12697 A6 2.02539 0.00065 -0.00086 0.00407 0.00307 2.02846 A7 1.92472 0.00044 0.00390 0.00005 0.00393 1.92865 A8 1.90574 0.00001 -0.00272 0.00382 0.00110 1.90683 A9 1.95765 -0.00048 0.00247 -0.00750 -0.00505 1.95260 A10 1.87012 0.00026 -0.00485 0.00572 0.00087 1.87100 A11 1.90671 -0.00042 -0.00067 -0.00162 -0.00232 1.90440 A12 1.89663 0.00023 0.00155 0.00014 0.00170 1.89833 A13 2.09257 -0.00075 -0.00092 -0.00069 -0.00179 2.09078 A14 2.01476 -0.00021 0.00017 0.00038 0.00037 2.01513 A15 2.17435 0.00102 0.00164 0.00103 0.00248 2.17683 A16 2.12757 -0.00021 0.00067 -0.00144 -0.00078 2.12679 A17 2.12892 -0.00015 0.00075 -0.00154 -0.00080 2.12811 A18 2.02670 0.00036 -0.00141 0.00296 0.00154 2.02824 A19 1.93888 0.00090 -0.00069 0.00254 0.00185 1.94074 A20 1.90036 -0.00056 -0.00020 -0.00055 -0.00076 1.89959 A21 1.90667 -0.00018 0.00099 -0.00157 -0.00059 1.90608 A22 1.91502 -0.00003 0.00470 -0.00239 0.00231 1.91733 A23 1.92799 -0.00060 -0.00070 -0.00242 -0.00312 1.92487 A24 1.87355 0.00045 -0.00421 0.00447 0.00026 1.87382 D1 -0.02079 0.00060 -0.00036 0.01405 0.01379 -0.00700 D2 3.10605 0.00130 -0.00725 0.05072 0.04356 -3.13357 D3 3.10759 0.00092 0.03600 -0.00150 0.03440 -3.14119 D4 -0.04876 0.00162 0.02911 0.03516 0.06418 0.01541 D5 -3.04588 0.00013 -0.00042 -0.15625 -0.15662 3.08069 D6 1.18687 -0.00044 0.00481 -0.16553 -0.16066 1.02622 D7 -0.91651 -0.00042 0.00310 -0.16346 -0.16028 -1.07679 D8 0.10838 -0.00017 -0.03497 -0.14134 -0.17639 -0.06801 D9 -1.94205 -0.00074 -0.02975 -0.15061 -0.18043 -2.12248 D10 2.23774 -0.00072 -0.03145 -0.14855 -0.18005 2.05769 D11 3.07315 0.00017 -0.00638 0.00232 -0.00406 3.06909 D12 0.96231 0.00000 -0.01165 0.00405 -0.00760 0.95471 D13 -1.07880 -0.00012 -0.00704 -0.00012 -0.00715 -1.08595 D14 -1.07043 0.00011 -0.00026 -0.00381 -0.00407 -1.07451 D15 3.10191 -0.00006 -0.00553 -0.00209 -0.00762 3.09429 D16 1.06080 -0.00018 -0.00092 -0.00625 -0.00717 1.05363 D17 0.96450 0.00031 -0.00557 0.00221 -0.00336 0.96113 D18 -1.14635 0.00015 -0.01084 0.00394 -0.00690 -1.15325 D19 3.09573 0.00002 -0.00623 -0.00023 -0.00646 3.08927 D20 3.12517 0.00046 0.00163 -0.00456 -0.00295 3.12222 D21 -0.01411 -0.00004 -0.00066 0.00564 0.00496 -0.00915 D22 0.04534 -0.00070 -0.01168 -0.01924 -0.03090 0.01443 D23 -3.09395 -0.00120 -0.01396 -0.00905 -0.02299 -3.11693 D24 -1.05866 -0.00063 0.00271 -0.01987 -0.01718 -1.07584 D25 1.04353 -0.00077 0.00508 -0.02049 -0.01541 1.02811 D26 3.10573 -0.00060 0.00240 -0.01794 -0.01556 3.09016 D27 2.02365 0.00046 0.01541 -0.00581 0.00961 2.03326 D28 -2.15735 0.00032 0.01779 -0.00643 0.01138 -2.14597 D29 -0.09515 0.00049 0.01510 -0.00389 0.01123 -0.08392 Item Value Threshold Converged? Maximum Force 0.003112 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.260054 0.001800 NO RMS Displacement 0.079425 0.001200 NO Predicted change in Energy=-4.257008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787333 4.435880 -1.212157 2 1 0 -0.289192 4.223570 -2.144063 3 6 0 -1.737251 5.344597 -1.173841 4 1 0 -2.032980 5.893199 -2.047528 5 1 0 -2.251908 5.589318 -0.262686 6 6 0 -0.317138 3.626034 -0.033367 7 1 0 -0.823473 3.942912 0.871221 8 1 0 0.747634 3.796089 0.117252 9 6 0 0.011430 1.303201 0.899342 10 1 0 1.075933 1.385749 1.040320 11 6 0 -0.701587 0.564875 1.722206 12 1 0 -1.767816 0.473227 1.622943 13 1 0 -0.253334 0.027423 2.535940 14 6 0 -0.555278 2.107089 -0.243488 15 1 0 -0.086254 1.803875 -1.176700 16 1 0 -1.618947 1.923031 -0.341335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077808 0.000000 3 C 1.315135 2.072416 0.000000 4 H 2.091234 2.416150 1.073195 0.000000 5 H 2.092103 3.042549 1.074693 1.823714 0.000000 6 C 1.505483 2.193825 2.504169 3.484393 2.765937 7 H 2.141211 3.075087 2.642346 3.712899 2.456995 8 H 2.129034 2.524142 3.199915 4.100727 3.515292 9 C 3.861363 4.228622 4.867120 5.825095 4.984356 10 H 4.224774 4.478514 5.337508 6.286275 5.517459 11 C 4.858242 5.338928 5.683787 6.661421 5.620349 12 H 4.970086 5.517403 5.617222 6.551241 5.473968 13 H 5.811014 6.285807 6.651078 7.653930 6.539212 14 C 2.532871 2.857005 3.569884 4.446660 3.873609 15 H 2.724007 2.613789 3.906726 4.612011 4.455902 16 H 2.786453 3.211005 3.523376 4.341054 3.721356 6 7 8 9 10 6 C 0.000000 7 H 1.084005 0.000000 8 H 1.088735 1.748829 0.000000 9 C 2.524570 2.768741 2.714434 0.000000 10 H 2.848215 3.189894 2.601840 1.076966 0.000000 11 C 3.549723 3.485709 3.888041 1.315531 2.073254 12 H 3.845519 3.673634 4.431253 2.092408 3.042870 13 H 4.422150 4.292716 4.588554 2.091928 2.418446 14 C 1.551791 2.164429 2.163431 1.507798 2.197577 15 H 2.163511 3.051713 2.517657 2.137796 2.537851 16 H 2.165588 2.486562 3.052761 2.140466 3.075715 11 12 13 14 15 11 C 0.000000 12 H 1.074754 0.000000 13 H 1.073289 1.823722 0.000000 14 C 2.502755 2.761035 3.484452 0.000000 15 H 3.212073 3.526511 4.119150 1.087570 0.000000 16 H 2.635211 2.445911 3.706338 1.083901 1.749623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927089 0.341788 -0.092831 2 1 0 -2.132721 1.239386 -0.652923 3 6 0 -2.845348 -0.595568 -0.004838 4 1 0 -3.806266 -0.493882 -0.471789 5 1 0 -2.680565 -1.500927 0.550263 6 6 0 -0.559009 0.273634 0.531821 7 1 0 -0.456686 -0.628268 1.124417 8 1 0 -0.429834 1.118435 1.206335 9 6 0 1.928979 0.343383 0.109319 10 1 0 2.126720 1.200926 0.730104 11 6 0 2.838433 -0.599373 -0.012034 12 1 0 2.669302 -1.477290 -0.608483 13 1 0 3.787367 -0.540197 0.485934 14 6 0 0.566552 0.310579 -0.535795 15 1 0 0.431303 1.192038 -1.158326 16 1 0 0.476267 -0.556881 -1.179382 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7825577 1.4086250 1.3698032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2302732403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692527248 A.U. after 13 cycles Convg = 0.2504D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662274 -0.000591016 -0.002083010 2 1 -0.000486453 0.000175821 0.000168657 3 6 -0.000509499 0.001448679 0.000632339 4 1 -0.000167513 -0.000260286 -0.000280788 5 1 -0.000191374 -0.000425493 -0.000039571 6 6 0.001883018 0.000336404 0.002387704 7 1 -0.000546791 -0.000190594 -0.000354147 8 1 -0.000708966 -0.000738952 -0.000430640 9 6 0.000172708 0.000873458 0.000309234 10 1 0.000166990 -0.000804916 -0.000368490 11 6 -0.000632002 0.000083386 0.001142250 12 1 0.000191067 -0.000345634 -0.000479331 13 1 0.000247861 -0.000206974 -0.000146406 14 6 -0.000577641 0.000161097 -0.001324503 15 1 0.000510360 0.000130495 0.000617087 16 1 -0.000014039 0.000354524 0.000249615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387704 RMS 0.000743200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001657999 RMS 0.000433175 Search for a local minimum. Step number 15 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 14 15 DE= -4.29D-04 DEPred=-4.26D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.2764D+00 1.2822D+00 Trust test= 1.01D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00166 0.00237 0.01737 0.02105 Eigenvalues --- 0.02579 0.02688 0.03125 0.03723 0.04181 Eigenvalues --- 0.04370 0.05353 0.07436 0.08885 0.09272 Eigenvalues --- 0.12641 0.13242 0.15178 0.15311 0.15968 Eigenvalues --- 0.16003 0.16012 0.16242 0.19779 0.21792 Eigenvalues --- 0.22386 0.25027 0.28143 0.30331 0.32442 Eigenvalues --- 0.36571 0.37048 0.37213 0.37221 0.37227 Eigenvalues --- 0.37230 0.37241 0.37273 0.37429 0.38077 Eigenvalues --- 0.54304 0.68284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.16456078D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14439 -0.14439 Iteration 1 RMS(Cart)= 0.04714292 RMS(Int)= 0.00083036 Iteration 2 RMS(Cart)= 0.00125141 RMS(Int)= 0.00002879 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002879 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03676 -0.00041 0.00002 -0.00108 -0.00106 2.03570 R2 2.48524 0.00116 -0.00005 0.00135 0.00130 2.48654 R3 2.84495 0.00166 0.00038 0.00486 0.00525 2.85020 R4 2.02804 0.00014 -0.00013 0.00036 0.00023 2.02828 R5 2.03088 -0.00004 0.00017 -0.00022 -0.00005 2.03083 R6 2.04847 -0.00010 0.00018 -0.00055 -0.00037 2.04811 R7 2.05741 -0.00087 -0.00022 -0.00255 -0.00277 2.05464 R8 2.93246 -0.00025 0.00050 0.00099 0.00149 2.93395 R9 2.03517 0.00006 0.00008 0.00000 0.00009 2.03526 R10 2.48599 0.00069 0.00046 -0.00021 0.00025 2.48625 R11 2.84933 0.00062 0.00029 0.00115 0.00143 2.85076 R12 2.03099 -0.00012 0.00004 -0.00019 -0.00016 2.03083 R13 2.02822 0.00010 -0.00003 0.00008 0.00004 2.02826 R14 2.05521 -0.00035 0.00016 -0.00146 -0.00130 2.05391 R15 2.04828 -0.00007 -0.00009 -0.00022 -0.00030 2.04797 A1 2.08878 0.00001 -0.00013 0.00008 -0.00013 2.08865 A2 2.01163 0.00066 0.00070 0.00246 0.00308 2.01471 A3 2.18275 -0.00068 -0.00056 -0.00264 -0.00327 2.17948 A4 2.12767 -0.00011 -0.00033 0.00001 -0.00043 2.12724 A5 2.12697 -0.00010 -0.00012 -0.00083 -0.00105 2.12592 A6 2.02846 0.00022 0.00044 0.00119 0.00152 2.02998 A7 1.92865 0.00004 0.00057 -0.00260 -0.00207 1.92658 A8 1.90683 0.00062 0.00016 0.00636 0.00652 1.91335 A9 1.95260 -0.00086 -0.00073 -0.00680 -0.00755 1.94505 A10 1.87100 0.00027 0.00013 0.00604 0.00616 1.87716 A11 1.90440 0.00010 -0.00033 -0.00239 -0.00276 1.90164 A12 1.89833 -0.00013 0.00024 -0.00002 0.00025 1.89857 A13 2.09078 -0.00032 -0.00026 -0.00079 -0.00107 2.08971 A14 2.01513 0.00008 0.00005 0.00095 0.00099 2.01612 A15 2.17683 0.00025 0.00036 -0.00026 0.00008 2.17691 A16 2.12679 -0.00011 -0.00011 -0.00073 -0.00086 2.12593 A17 2.12811 -0.00014 -0.00012 -0.00068 -0.00081 2.12730 A18 2.02824 0.00025 0.00022 0.00151 0.00172 2.02996 A19 1.94074 0.00083 0.00027 0.00154 0.00181 1.94254 A20 1.89959 -0.00018 -0.00011 -0.00014 -0.00025 1.89934 A21 1.90608 -0.00054 -0.00008 -0.00343 -0.00351 1.90257 A22 1.91733 -0.00049 0.00033 -0.00280 -0.00246 1.91487 A23 1.92487 -0.00009 -0.00045 0.00089 0.00044 1.92531 A24 1.87382 0.00044 0.00004 0.00400 0.00404 1.87786 D1 -0.00700 0.00021 0.00199 0.00461 0.00661 -0.00039 D2 -3.13357 -0.00047 0.00629 -0.02556 -0.01925 3.13036 D3 -3.14119 0.00040 0.00497 0.02348 0.02843 -3.11276 D4 0.01541 -0.00028 0.00927 -0.00669 0.00257 0.01798 D5 3.08069 0.00041 -0.02261 -0.01707 -0.03968 3.04101 D6 1.02622 -0.00032 -0.02320 -0.02676 -0.04996 0.97626 D7 -1.07679 -0.00003 -0.02314 -0.02665 -0.04977 -1.12656 D8 -0.06801 0.00023 -0.02547 -0.03521 -0.06069 -0.12870 D9 -2.12248 -0.00050 -0.02605 -0.04489 -0.07096 -2.19344 D10 2.05769 -0.00021 -0.02600 -0.04478 -0.07078 1.98692 D11 3.06909 0.00016 -0.00059 0.01984 0.01925 3.08834 D12 0.95471 0.00036 -0.00110 0.02244 0.02134 0.97605 D13 -1.08595 0.00023 -0.00103 0.01965 0.01861 -1.06735 D14 -1.07451 -0.00029 -0.00059 0.01034 0.00976 -1.06475 D15 3.09429 -0.00010 -0.00110 0.01294 0.01185 3.10614 D16 1.05363 -0.00022 -0.00104 0.01014 0.00912 1.06275 D17 0.96113 0.00002 -0.00049 0.01621 0.01572 0.97686 D18 -1.15325 0.00021 -0.00100 0.01881 0.01781 -1.13544 D19 3.08927 0.00009 -0.00093 0.01602 0.01508 3.10435 D20 3.12222 0.00073 -0.00043 0.01253 0.01210 3.13432 D21 -0.00915 -0.00002 0.00072 -0.00004 0.00067 -0.00848 D22 0.01443 0.00028 -0.00446 0.01654 0.01208 0.02651 D23 -3.11693 -0.00047 -0.00332 0.00397 0.00065 -3.11629 D24 -1.07584 -0.00035 -0.00248 -0.04417 -0.04665 -1.12249 D25 1.02811 -0.00036 -0.00223 -0.04520 -0.04743 0.98069 D26 3.09016 -0.00017 -0.00225 -0.04146 -0.04371 3.04645 D27 2.03326 0.00007 0.00139 -0.04805 -0.04666 1.98660 D28 -2.14597 0.00007 0.00164 -0.04908 -0.04744 -2.19341 D29 -0.08392 0.00026 0.00162 -0.04535 -0.04373 -0.12765 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.159628 0.001800 NO RMS Displacement 0.047092 0.001200 NO Predicted change in Energy=-7.331718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765688 4.449571 -1.203233 2 1 0 -0.251363 4.273420 -2.133231 3 6 0 -1.760041 5.310341 -1.161699 4 1 0 -2.079786 5.849596 -2.032892 5 1 0 -2.303311 5.504847 -0.255093 6 6 0 -0.284393 3.630701 -0.031631 7 1 0 -0.784419 3.942767 0.877893 8 1 0 0.782111 3.787652 0.110099 9 6 0 0.007447 1.293673 0.885384 10 1 0 1.077242 1.323985 1.006100 11 6 0 -0.724867 0.598020 1.728450 12 1 0 -1.795076 0.550065 1.643189 13 1 0 -0.287003 0.046368 2.538359 14 6 0 -0.541448 2.115805 -0.254158 15 1 0 -0.069507 1.813068 -1.185250 16 1 0 -1.607391 1.950191 -0.358225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077245 0.000000 3 C 1.315822 2.072484 0.000000 4 H 2.091712 2.416098 1.073318 0.000000 5 H 2.092094 3.042089 1.074667 1.824660 0.000000 6 C 1.508259 2.197931 2.505151 3.485969 2.763763 7 H 2.142029 3.075768 2.642354 3.713037 2.455766 8 H 2.135102 2.517255 3.224684 4.127285 3.549923 9 C 3.862610 4.249460 4.842332 5.799078 4.937031 10 H 4.248157 4.507745 5.351688 6.299481 5.522532 11 C 4.840546 5.352136 5.624102 6.600194 5.522942 12 H 4.936387 5.523384 5.525292 6.455979 5.330257 13 H 5.798004 6.300238 6.600734 7.601833 6.454755 14 C 2.529326 2.875824 3.537465 4.412660 3.819655 15 H 2.726929 2.642928 3.884505 4.588385 4.414102 16 H 2.769369 3.222863 3.458248 4.270014 3.623605 6 7 8 9 10 6 C 0.000000 7 H 1.083811 0.000000 8 H 1.087268 1.751452 0.000000 9 C 2.527407 2.764924 2.724170 0.000000 10 H 2.872608 3.215624 2.638101 1.077012 0.000000 11 C 3.533986 3.451714 3.881211 1.315666 2.072779 12 H 3.818050 3.621814 4.412962 2.091963 3.042211 13 H 4.410476 4.264563 4.586574 2.091602 2.416876 14 C 1.552580 2.162953 2.163230 1.508557 2.198952 15 H 2.163515 3.050127 2.510411 2.136169 2.521161 16 H 2.163585 2.485082 3.050461 2.141327 3.075838 11 12 13 14 15 11 C 0.000000 12 H 1.074671 0.000000 13 H 1.073311 1.824644 0.000000 14 C 2.503608 2.760988 3.485035 0.000000 15 H 3.224204 3.545819 4.127203 1.086881 0.000000 16 H 2.638453 2.449743 3.709201 1.083740 1.751531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929746 0.349729 -0.076536 2 1 0 -2.163989 1.243249 -0.630801 3 6 0 -2.812947 -0.623051 -0.005526 4 1 0 -3.770202 -0.555844 -0.486315 5 1 0 -2.611389 -1.533146 0.529274 6 6 0 -0.554410 0.312681 0.541462 7 1 0 -0.442085 -0.570237 1.159916 8 1 0 -0.418147 1.180918 1.181579 9 6 0 1.929785 0.350478 0.077638 10 1 0 2.162157 1.241790 0.635777 11 6 0 2.811139 -0.623830 0.007532 12 1 0 2.611654 -1.530145 -0.534425 13 1 0 3.769050 -0.557398 0.487105 14 6 0 0.555746 0.312734 -0.543921 15 1 0 0.419402 1.179767 -1.184994 16 1 0 0.446144 -0.571396 -1.161006 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2840470 1.4287185 1.3820398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3941458867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692580983 A.U. after 11 cycles Convg = 0.2738D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005048 -0.000878325 -0.000841867 2 1 0.000076324 0.000294514 0.000108046 3 6 -0.000912877 -0.000497136 0.000133611 4 1 0.000347301 0.000363567 0.000052708 5 1 0.000288141 0.000294750 0.000083584 6 6 0.000602166 0.000436442 0.000909983 7 1 -0.000153899 -0.000036597 -0.000177174 8 1 -0.000221381 -0.000134414 -0.000121225 9 6 0.000333448 0.001234495 0.000362983 10 1 0.000043584 -0.000371758 -0.000181427 11 6 -0.000385818 -0.000449961 0.000278980 12 1 0.000047589 -0.000042709 -0.000048708 13 1 0.000063469 -0.000138681 -0.000050161 14 6 -0.000284379 -0.000271072 -0.000680296 15 1 0.000121254 0.000067824 0.000063030 16 1 0.000030030 0.000129061 0.000107933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234495 RMS 0.000400665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000602171 RMS 0.000191330 Search for a local minimum. Step number 16 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 14 15 16 DE= -5.37D-05 DEPred=-7.33D-05 R= 7.33D-01 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.1466D+00 5.7720D-01 Trust test= 7.33D-01 RLast= 1.92D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00195 0.00247 0.01767 0.02065 Eigenvalues --- 0.02440 0.02631 0.03610 0.04077 0.04189 Eigenvalues --- 0.04440 0.05360 0.07133 0.08844 0.09103 Eigenvalues --- 0.12633 0.13207 0.14741 0.15188 0.15954 Eigenvalues --- 0.16002 0.16008 0.16200 0.19711 0.20620 Eigenvalues --- 0.22217 0.24976 0.28128 0.30074 0.32532 Eigenvalues --- 0.36464 0.36966 0.37202 0.37221 0.37227 Eigenvalues --- 0.37233 0.37239 0.37270 0.37435 0.38051 Eigenvalues --- 0.54321 0.67169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-8.28054077D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74546 0.33741 -0.08288 Iteration 1 RMS(Cart)= 0.01048576 RMS(Int)= 0.00006241 Iteration 2 RMS(Cart)= 0.00009306 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03570 -0.00010 0.00028 -0.00060 -0.00032 2.03538 R2 2.48654 0.00032 -0.00036 0.00070 0.00034 2.48688 R3 2.85020 0.00019 -0.00112 0.00309 0.00197 2.85217 R4 2.02828 0.00004 -0.00013 0.00011 -0.00002 2.02826 R5 2.03083 -0.00002 0.00011 0.00011 0.00022 2.03105 R6 2.04811 -0.00009 0.00020 0.00004 0.00024 2.04834 R7 2.05464 -0.00025 0.00058 -0.00157 -0.00099 2.05365 R8 2.93395 -0.00013 -0.00009 0.00058 0.00048 2.93443 R9 2.03526 0.00001 0.00003 0.00007 0.00010 2.03535 R10 2.48625 0.00060 0.00020 0.00049 0.00069 2.48694 R11 2.85076 0.00018 -0.00020 0.00084 0.00064 2.85140 R12 2.03083 -0.00004 0.00006 0.00004 0.00010 2.03093 R13 2.02826 0.00006 -0.00003 0.00005 0.00002 2.02828 R14 2.05391 -0.00002 0.00042 -0.00038 0.00004 2.05395 R15 2.04797 -0.00006 0.00003 0.00004 0.00007 2.04804 A1 2.08865 0.00012 -0.00004 -0.00026 -0.00031 2.08835 A2 2.01471 0.00033 -0.00038 0.00262 0.00223 2.01694 A3 2.17948 -0.00045 0.00051 -0.00227 -0.00176 2.17772 A4 2.12724 -0.00006 -0.00008 0.00010 0.00002 2.12726 A5 2.12592 0.00002 0.00020 -0.00003 0.00017 2.12608 A6 2.02998 0.00004 -0.00013 -0.00001 -0.00015 2.02983 A7 1.92658 0.00004 0.00085 -0.00116 -0.00030 1.92628 A8 1.91335 0.00016 -0.00157 0.00275 0.00118 1.91453 A9 1.94505 -0.00039 0.00150 -0.00307 -0.00157 1.94348 A10 1.87716 0.00005 -0.00150 0.00160 0.00010 1.87726 A11 1.90164 0.00013 0.00051 -0.00052 -0.00001 1.90163 A12 1.89857 0.00001 0.00008 0.00058 0.00066 1.89923 A13 2.08971 -0.00010 0.00012 -0.00090 -0.00080 2.08891 A14 2.01612 0.00006 -0.00022 0.00089 0.00066 2.01677 A15 2.17691 0.00004 0.00019 0.00017 0.00034 2.17724 A16 2.12593 0.00000 0.00015 0.00008 0.00024 2.12616 A17 2.12730 -0.00003 0.00014 -0.00017 -0.00002 2.12728 A18 2.02996 0.00003 -0.00031 0.00009 -0.00021 2.02974 A19 1.94254 0.00003 -0.00031 0.00071 0.00040 1.94294 A20 1.89934 -0.00007 0.00000 -0.00023 -0.00023 1.89912 A21 1.90257 -0.00007 0.00085 -0.00109 -0.00025 1.90232 A22 1.91487 -0.00002 0.00082 -0.00053 0.00029 1.91516 A23 1.92531 0.00004 -0.00037 0.00036 -0.00001 1.92530 A24 1.87786 0.00010 -0.00101 0.00076 -0.00024 1.87762 D1 -0.00039 -0.00029 -0.00054 -0.00138 -0.00193 -0.00232 D2 3.13036 0.00050 0.00851 0.00578 0.01429 -3.13853 D3 -3.11276 -0.00057 -0.00439 -0.00569 -0.01007 -3.12284 D4 0.01798 0.00022 0.00467 0.00148 0.00615 0.02413 D5 3.04101 -0.00002 -0.00288 0.01072 0.00784 3.04884 D6 0.97626 -0.00021 -0.00060 0.00777 0.00717 0.98343 D7 -1.12656 -0.00008 -0.00062 0.00719 0.00657 -1.11999 D8 -0.12870 0.00025 0.00083 0.01482 0.01565 -0.11305 D9 -2.19344 0.00007 0.00311 0.01187 0.01498 -2.17846 D10 1.98692 0.00019 0.00309 0.01129 0.01438 2.00130 D11 3.08834 0.00000 -0.00524 0.00506 -0.00017 3.08817 D12 0.97605 0.00005 -0.00606 0.00542 -0.00064 0.97541 D13 -1.06735 0.00002 -0.00533 0.00524 -0.00008 -1.06743 D14 -1.06475 -0.00011 -0.00282 0.00125 -0.00157 -1.06632 D15 3.10614 -0.00006 -0.00365 0.00161 -0.00204 3.10410 D16 1.06275 -0.00010 -0.00291 0.00143 -0.00149 1.06126 D17 0.97686 0.00003 -0.00428 0.00319 -0.00109 0.97577 D18 -1.13544 0.00009 -0.00511 0.00355 -0.00156 -1.13699 D19 3.10435 0.00005 -0.00437 0.00337 -0.00100 3.10335 D20 3.13432 0.00024 -0.00332 0.00511 0.00178 3.13610 D21 -0.00848 0.00005 0.00024 0.00204 0.00228 -0.00620 D22 0.02651 -0.00012 -0.00564 -0.00090 -0.00653 0.01998 D23 -3.11629 -0.00031 -0.00207 -0.00397 -0.00603 -3.12232 D24 -1.12249 -0.00014 0.01045 -0.00334 0.00710 -1.11539 D25 0.98069 -0.00022 0.01079 -0.00352 0.00727 0.98796 D26 3.04645 -0.00009 0.00984 -0.00268 0.00715 3.05360 D27 1.98660 0.00021 0.01267 0.00241 0.01509 2.00168 D28 -2.19341 0.00012 0.01302 0.00223 0.01526 -2.17816 D29 -0.12765 0.00025 0.01206 0.00307 0.01513 -0.11252 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.037897 0.001800 NO RMS Displacement 0.010500 0.001200 NO Predicted change in Energy=-1.799150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771375 4.445103 -1.208375 2 1 0 -0.262165 4.263196 -2.139886 3 6 0 -1.758303 5.314546 -1.164824 4 1 0 -2.075389 5.856298 -2.035427 5 1 0 -2.288327 5.524901 -0.253789 6 6 0 -0.287909 3.632034 -0.032291 7 1 0 -0.790000 3.946269 0.875496 8 1 0 0.777535 3.791834 0.110209 9 6 0 0.007952 1.297336 0.891651 10 1 0 1.077018 1.334701 1.017220 11 6 0 -0.722063 0.589415 1.727037 12 1 0 -1.791453 0.532173 1.636711 13 1 0 -0.282929 0.036861 2.535656 14 6 0 -0.542225 2.115770 -0.250380 15 1 0 -0.069934 1.811453 -1.180804 16 1 0 -1.607926 1.948177 -0.354143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077078 0.000000 3 C 1.316000 2.072321 0.000000 4 H 2.091874 2.415919 1.073307 0.000000 5 H 2.092449 3.042136 1.074783 1.824665 0.000000 6 C 1.509303 2.200223 2.505102 3.486400 2.762911 7 H 2.142826 3.077593 2.640587 3.711321 2.452009 8 H 2.136481 2.523111 3.221000 4.123705 3.540555 9 C 3.863405 4.249647 4.846310 5.804500 4.945425 10 H 4.247874 4.509635 5.351591 6.300886 5.522571 11 C 4.846175 5.353622 5.635913 6.612691 5.543994 12 H 4.944299 5.524666 5.542634 6.473911 5.361736 13 H 5.804218 6.302620 6.612431 7.614036 6.474658 14 C 2.529043 2.874039 3.542206 4.419110 3.830282 15 H 2.725600 2.639665 3.888767 4.594889 4.423835 16 H 2.768424 3.218580 3.465871 4.280029 3.642248 6 7 8 9 10 6 C 0.000000 7 H 1.083935 0.000000 8 H 1.086744 1.751194 0.000000 9 C 2.528244 2.766556 2.724964 0.000000 10 H 2.870930 3.213430 2.636259 1.077063 0.000000 11 C 3.541364 3.463843 3.888240 1.316034 2.072675 12 H 3.828231 3.638463 4.422137 2.092474 3.042358 13 H 4.418104 4.277467 4.594256 2.091927 2.416503 14 C 1.552835 2.163265 2.163558 1.508895 2.199733 15 H 2.163588 3.050296 2.511339 2.136691 2.524697 16 H 2.163656 2.484630 3.050429 2.141648 3.076672 11 12 13 14 15 11 C 0.000000 12 H 1.074723 0.000000 13 H 1.073321 1.824577 0.000000 14 C 2.504452 2.762148 3.485842 0.000000 15 H 3.220899 3.540985 4.123907 1.086902 0.000000 16 H 2.638617 2.449949 3.709404 1.083777 1.751423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929903 0.347876 -0.084638 2 1 0 -2.161016 1.237868 -0.645530 3 6 0 -2.818026 -0.619901 -0.004011 4 1 0 -3.776604 -0.550919 -0.481877 5 1 0 -2.625084 -1.521428 0.548421 6 6 0 -0.556715 0.310365 0.540616 7 1 0 -0.447487 -0.573592 1.158358 8 1 0 -0.422578 1.177263 1.182104 9 6 0 1.929790 0.348142 0.084674 10 1 0 2.158658 1.236175 0.649549 11 6 0 2.817883 -0.619672 0.003608 12 1 0 2.623685 -1.522340 -0.546399 13 1 0 3.776147 -0.551344 0.482231 14 6 0 0.557315 0.310568 -0.541157 15 1 0 0.422710 1.177549 -1.182703 16 1 0 0.449509 -0.573504 -1.158706 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3604263 1.4242391 1.3790355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3084355410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692597608 A.U. after 9 cycles Convg = 0.8972D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095559 -0.000300387 0.000057694 2 1 -0.000016208 -0.000143800 0.000057480 3 6 -0.000056692 0.000300796 0.000355174 4 1 0.000074521 0.000061560 -0.000060650 5 1 -0.000055479 -0.000202015 -0.000138753 6 6 -0.000149741 0.000164217 0.000202847 7 1 -0.000112068 -0.000009754 -0.000289910 8 1 0.000124160 -0.000069170 -0.000232523 9 6 0.000071352 0.000406747 0.000155602 10 1 0.000003460 -0.000177236 -0.000174949 11 6 -0.000243440 -0.000025196 0.000089448 12 1 0.000100387 -0.000061558 -0.000104538 13 1 0.000079927 -0.000053121 -0.000012504 14 6 -0.000186277 0.000001917 -0.000181622 15 1 0.000207965 0.000012430 0.000142846 16 1 0.000062574 0.000094570 0.000134360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406747 RMS 0.000158489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000377397 RMS 0.000104307 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -1.66D-05 DEPred=-1.80D-05 R= 9.24D-01 SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.1466D+00 1.3895D-01 Trust test= 9.24D-01 RLast= 4.63D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00137 0.00194 0.00249 0.01747 0.02022 Eigenvalues --- 0.02612 0.02836 0.03714 0.04125 0.04341 Eigenvalues --- 0.04545 0.05346 0.06166 0.08807 0.09135 Eigenvalues --- 0.12638 0.13094 0.14689 0.15468 0.15986 Eigenvalues --- 0.16002 0.16037 0.16193 0.19563 0.20999 Eigenvalues --- 0.22186 0.26406 0.28610 0.29854 0.32833 Eigenvalues --- 0.36293 0.37129 0.37194 0.37223 0.37227 Eigenvalues --- 0.37233 0.37238 0.37279 0.37664 0.38158 Eigenvalues --- 0.54330 0.66436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.94923621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04391 -0.02821 -0.03749 0.02179 Iteration 1 RMS(Cart)= 0.00483249 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03538 -0.00003 -0.00003 -0.00008 -0.00011 2.03527 R2 2.48688 0.00014 0.00004 0.00021 0.00025 2.48713 R3 2.85217 -0.00038 0.00011 -0.00114 -0.00103 2.85114 R4 2.02826 0.00006 0.00002 0.00010 0.00012 2.02837 R5 2.03105 -0.00013 -0.00002 -0.00023 -0.00024 2.03080 R6 2.04834 -0.00019 -0.00002 -0.00034 -0.00036 2.04798 R7 2.05365 0.00008 -0.00005 0.00004 -0.00001 2.05364 R8 2.93443 -0.00022 -0.00003 -0.00022 -0.00025 2.93419 R9 2.03535 -0.00002 -0.00001 -0.00002 -0.00003 2.03533 R10 2.48694 0.00009 -0.00004 0.00022 0.00019 2.48713 R11 2.85140 -0.00008 0.00001 -0.00023 -0.00023 2.85117 R12 2.03093 -0.00009 0.00000 -0.00013 -0.00013 2.03080 R13 2.02828 0.00005 0.00001 0.00008 0.00009 2.02837 R14 2.05395 -0.00004 -0.00004 0.00002 -0.00002 2.05392 R15 2.04804 -0.00009 0.00001 -0.00017 -0.00016 2.04788 A1 2.08835 0.00016 0.00000 0.00089 0.00089 2.08924 A2 2.01694 -0.00006 0.00004 -0.00021 -0.00016 2.01677 A3 2.17772 -0.00010 -0.00004 -0.00065 -0.00069 2.17703 A4 2.12726 -0.00005 0.00004 -0.00017 -0.00013 2.12713 A5 2.12608 -0.00001 0.00001 -0.00002 -0.00002 2.12607 A6 2.02983 0.00006 -0.00005 0.00020 0.00015 2.02998 A7 1.92628 -0.00012 -0.00013 -0.00085 -0.00099 1.92529 A8 1.91453 -0.00005 0.00013 -0.00103 -0.00090 1.91364 A9 1.94348 0.00007 -0.00008 -0.00029 -0.00037 1.94311 A10 1.87726 0.00015 0.00008 0.00173 0.00181 1.87907 A11 1.90163 0.00004 0.00001 0.00087 0.00087 1.90250 A12 1.89923 -0.00009 0.00000 -0.00033 -0.00034 1.89890 A13 2.08891 0.00004 -0.00001 0.00021 0.00020 2.08911 A14 2.01677 -0.00003 0.00004 -0.00004 0.00000 2.01677 A15 2.17724 -0.00001 -0.00004 -0.00007 -0.00011 2.17713 A16 2.12616 -0.00003 0.00001 -0.00002 0.00000 2.12616 A17 2.12728 -0.00005 0.00000 -0.00024 -0.00024 2.12704 A18 2.02974 0.00007 -0.00002 0.00026 0.00024 2.02999 A19 1.94294 0.00016 0.00001 0.00060 0.00060 1.94355 A20 1.89912 -0.00006 0.00000 -0.00050 -0.00050 1.89861 A21 1.90232 -0.00009 -0.00005 -0.00002 -0.00007 1.90225 A22 1.91516 -0.00014 -0.00008 -0.00135 -0.00142 1.91374 A23 1.92530 -0.00002 0.00007 0.00008 0.00016 1.92546 A24 1.87762 0.00014 0.00005 0.00121 0.00126 1.87887 D1 -0.00232 -0.00005 -0.00028 -0.00124 -0.00153 -0.00384 D2 -3.13853 -0.00016 -0.00062 -0.00263 -0.00325 3.14140 D3 -3.12284 -0.00009 -0.00075 -0.00305 -0.00380 -3.12663 D4 0.02413 -0.00020 -0.00109 -0.00444 -0.00553 0.01861 D5 3.04884 0.00001 0.00313 -0.00647 -0.00334 3.04550 D6 0.98343 -0.00007 0.00303 -0.00744 -0.00441 0.97902 D7 -1.11999 0.00003 0.00300 -0.00615 -0.00316 -1.12315 D8 -0.11305 0.00005 0.00358 -0.00472 -0.00114 -0.11419 D9 -2.17846 -0.00003 0.00347 -0.00569 -0.00221 -2.18068 D10 2.00130 0.00007 0.00344 -0.00440 -0.00096 2.00034 D11 3.08817 -0.00004 0.00038 -0.00254 -0.00215 3.08601 D12 0.97541 0.00007 0.00047 -0.00090 -0.00043 0.97498 D13 -1.06743 -0.00002 0.00044 -0.00206 -0.00161 -1.06905 D14 -1.06632 -0.00012 0.00017 -0.00322 -0.00304 -1.06937 D15 3.10410 -0.00001 0.00026 -0.00158 -0.00132 3.10278 D16 1.06126 -0.00009 0.00023 -0.00274 -0.00250 1.05876 D17 0.97577 0.00003 0.00027 -0.00085 -0.00058 0.97519 D18 -1.13699 0.00014 0.00036 0.00078 0.00114 -1.13585 D19 3.10335 0.00006 0.00033 -0.00037 -0.00004 3.10331 D20 3.13610 0.00019 0.00033 0.00227 0.00260 3.13870 D21 -0.00620 0.00003 0.00000 0.00218 0.00218 -0.00402 D22 0.01998 0.00002 0.00058 -0.00300 -0.00242 0.01755 D23 -3.12232 -0.00013 0.00025 -0.00309 -0.00285 -3.12517 D24 -1.11539 -0.00006 -0.00005 0.00628 0.00624 -1.10915 D25 0.98796 -0.00012 -0.00009 0.00514 0.00505 0.99301 D26 3.05360 -0.00005 -0.00003 0.00585 0.00581 3.05941 D27 2.00168 0.00010 -0.00028 0.01136 0.01108 2.01276 D28 -2.17816 0.00004 -0.00032 0.01021 0.00989 -2.16827 D29 -0.11252 0.00011 -0.00027 0.01092 0.01065 -0.10186 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.017436 0.001800 NO RMS Displacement 0.004832 0.001200 NO Predicted change in Energy=-3.421739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770911 4.444525 -1.209595 2 1 0 -0.261033 4.261408 -2.140435 3 6 0 -1.757112 5.315016 -1.166443 4 1 0 -2.072410 5.857970 -2.037022 5 1 0 -2.289091 5.523769 -0.256331 6 6 0 -0.287680 3.633884 -0.032440 7 1 0 -0.788446 3.952136 0.874451 8 1 0 0.778472 3.791744 0.106837 9 6 0 0.007011 1.299856 0.894416 10 1 0 1.075934 1.340062 1.020199 11 6 0 -0.720930 0.584978 1.725834 12 1 0 -1.789817 0.522946 1.633590 13 1 0 -0.280101 0.031022 2.532632 14 6 0 -0.545197 2.117769 -0.246849 15 1 0 -0.074786 1.811070 -1.177428 16 1 0 -1.611395 1.951912 -0.347355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077019 0.000000 3 C 1.316134 2.072921 0.000000 4 H 2.091975 2.416773 1.073369 0.000000 5 H 2.092451 3.042437 1.074655 1.824692 0.000000 6 C 1.508756 2.199577 2.504276 3.485709 2.761782 7 H 2.141496 3.076256 2.638371 3.709103 2.449619 8 H 2.135346 2.520195 3.220370 4.122250 3.541432 9 C 3.862768 4.248878 4.845697 5.804630 4.943455 10 H 4.245058 4.506812 5.348627 6.298426 5.518725 11 C 4.849262 5.354967 5.640230 6.617403 5.547951 12 H 4.949813 5.527797 5.550241 6.481954 5.369293 13 H 5.807251 6.303497 6.617046 7.618886 6.479554 14 C 2.528166 2.874301 3.540731 4.418847 3.826499 15 H 2.724098 2.639361 3.886898 4.594214 4.419920 16 H 2.768211 3.220619 3.464477 4.280747 3.636718 6 7 8 9 10 6 C 0.000000 7 H 1.083745 0.000000 8 H 1.086737 1.752196 0.000000 9 C 2.528556 2.769069 2.724875 0.000000 10 H 2.868643 3.212490 2.633147 1.077049 0.000000 11 C 3.546133 3.473783 3.892648 1.316132 2.072870 12 H 3.835363 3.652175 4.428558 2.092500 3.042442 13 H 4.422699 4.287553 4.598705 2.091918 2.416581 14 C 1.552705 2.163652 2.163189 1.508775 2.199615 15 H 2.163093 3.050194 2.510070 2.135549 2.524989 16 H 2.163428 2.484140 3.050038 2.141590 3.076735 11 12 13 14 15 11 C 0.000000 12 H 1.074652 0.000000 13 H 1.073369 1.824694 0.000000 14 C 2.504357 2.761990 3.485728 0.000000 15 H 3.217100 3.535876 4.120105 1.086889 0.000000 16 H 2.638095 2.449065 3.708973 1.083691 1.752148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930035 0.347547 -0.088888 2 1 0 -2.159992 1.233303 -0.656802 3 6 0 -2.818690 -0.619202 -0.000034 4 1 0 -3.777914 -0.552989 -0.477136 5 1 0 -2.624904 -1.517388 0.557275 6 6 0 -0.558435 0.314771 0.538796 7 1 0 -0.452478 -0.562898 1.165672 8 1 0 -0.424649 1.189071 1.170221 9 6 0 1.928824 0.347588 0.084856 10 1 0 2.154933 1.239770 0.644248 11 6 0 2.821535 -0.616273 0.005864 12 1 0 2.630928 -1.521718 -0.540684 13 1 0 3.780267 -0.541253 0.482652 14 6 0 0.556897 0.302283 -0.541376 15 1 0 0.423561 1.162621 -1.192044 16 1 0 0.449673 -0.588797 -1.148718 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4025007 1.4229553 1.3782340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3100577474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.692601147 A.U. after 9 cycles Convg = 0.6269D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021773 0.000137675 0.000023075 2 1 -0.000026073 -0.000030450 -0.000003815 3 6 0.000012288 0.000074231 0.000026711 4 1 -0.000004376 -0.000033420 -0.000038265 5 1 0.000036273 -0.000036537 -0.000020540 6 6 -0.000179458 -0.000095502 0.000025697 7 1 -0.000000431 -0.000075749 -0.000075383 8 1 0.000082005 -0.000023969 -0.000043955 9 6 -0.000094963 0.000029161 0.000108254 10 1 -0.000003541 -0.000070653 -0.000079160 11 6 -0.000042150 0.000072038 0.000101650 12 1 0.000055643 -0.000029938 -0.000068369 13 1 0.000037133 -0.000038616 -0.000023151 14 6 0.000020499 0.000077783 -0.000006451 15 1 0.000077692 0.000022492 0.000035525 16 1 0.000051232 0.000021452 0.000038176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179458 RMS 0.000060786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134929 RMS 0.000045759 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -3.54D-06 DEPred=-3.42D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 2.46D-02 DXNew= 2.1466D+00 7.3668D-02 Trust test= 1.03D+00 RLast= 2.46D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00177 0.00195 0.00251 0.01725 0.01959 Eigenvalues --- 0.02636 0.02932 0.03543 0.03914 0.04281 Eigenvalues --- 0.04652 0.05084 0.05387 0.08797 0.09186 Eigenvalues --- 0.12636 0.13114 0.14487 0.15461 0.15987 Eigenvalues --- 0.16000 0.16031 0.16136 0.19853 0.21052 Eigenvalues --- 0.22264 0.26200 0.28591 0.29556 0.33873 Eigenvalues --- 0.36058 0.37137 0.37174 0.37224 0.37228 Eigenvalues --- 0.37232 0.37240 0.37274 0.37527 0.38087 Eigenvalues --- 0.54336 0.66604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.87553277D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92501 0.21165 -0.08319 -0.09059 0.03711 Iteration 1 RMS(Cart)= 0.00431097 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03527 0.00000 -0.00010 0.00004 -0.00006 2.03521 R2 2.48713 -0.00003 0.00011 -0.00015 -0.00004 2.48709 R3 2.85114 0.00007 0.00053 -0.00023 0.00030 2.85144 R4 2.02837 0.00002 0.00003 0.00002 0.00005 2.02842 R5 2.03080 -0.00004 0.00000 -0.00012 -0.00011 2.03069 R6 2.04798 -0.00009 -0.00001 -0.00026 -0.00027 2.04771 R7 2.05364 0.00007 -0.00023 0.00025 0.00002 2.05366 R8 2.93419 -0.00011 0.00004 -0.00031 -0.00028 2.93391 R9 2.03533 -0.00002 0.00000 -0.00003 -0.00003 2.03530 R10 2.48713 -0.00002 -0.00002 0.00002 0.00000 2.48713 R11 2.85117 0.00003 0.00011 -0.00018 -0.00008 2.85110 R12 2.03080 -0.00005 0.00001 -0.00012 -0.00011 2.03069 R13 2.02837 0.00002 0.00001 0.00004 0.00004 2.02842 R14 2.05392 0.00000 -0.00010 0.00004 -0.00006 2.05386 R15 2.04788 -0.00006 0.00003 -0.00017 -0.00015 2.04773 A1 2.08924 -0.00003 -0.00008 0.00020 0.00012 2.08936 A2 2.01677 -0.00004 0.00030 -0.00027 0.00003 2.01681 A3 2.17703 0.00006 -0.00022 0.00008 -0.00014 2.17689 A4 2.12713 -0.00002 0.00007 -0.00023 -0.00016 2.12698 A5 2.12607 -0.00002 0.00000 -0.00005 -0.00005 2.12602 A6 2.02998 0.00005 -0.00006 0.00027 0.00021 2.03019 A7 1.92529 -0.00002 -0.00022 0.00005 -0.00017 1.92512 A8 1.91364 -0.00004 0.00054 -0.00081 -0.00027 1.91336 A9 1.94311 0.00013 -0.00040 0.00068 0.00028 1.94339 A10 1.87907 0.00005 0.00017 0.00052 0.00070 1.87977 A11 1.90250 -0.00006 -0.00013 -0.00001 -0.00014 1.90237 A12 1.89890 -0.00008 0.00007 -0.00045 -0.00038 1.89851 A13 2.08911 -0.00002 -0.00011 0.00018 0.00007 2.08918 A14 2.01677 -0.00006 0.00013 -0.00038 -0.00024 2.01653 A15 2.17713 0.00008 -0.00003 0.00022 0.00020 2.17733 A16 2.12616 -0.00003 0.00002 -0.00014 -0.00013 2.12603 A17 2.12704 -0.00001 0.00000 -0.00011 -0.00011 2.12693 A18 2.02999 0.00004 -0.00001 0.00025 0.00023 2.03022 A19 1.94355 0.00011 0.00004 0.00023 0.00027 1.94382 A20 1.89861 -0.00004 0.00002 -0.00037 -0.00035 1.89827 A21 1.90225 -0.00004 -0.00019 0.00011 -0.00009 1.90217 A22 1.91374 -0.00004 -0.00007 -0.00040 -0.00047 1.91327 A23 1.92546 -0.00003 0.00013 -0.00025 -0.00012 1.92534 A24 1.87887 0.00005 0.00008 0.00069 0.00077 1.87964 D1 -0.00384 0.00002 -0.00031 0.00092 0.00061 -0.00323 D2 3.14140 -0.00001 -0.00045 0.00084 0.00039 -3.14140 D3 -3.12663 0.00004 -0.00085 0.00072 -0.00013 -3.12676 D4 0.01861 0.00000 -0.00099 0.00064 -0.00035 0.01826 D5 3.04550 0.00004 0.00501 0.00363 0.00864 3.05415 D6 0.97902 0.00001 0.00460 0.00346 0.00806 0.98708 D7 -1.12315 0.00004 0.00442 0.00412 0.00854 -1.11461 D8 -0.11419 0.00002 0.00553 0.00383 0.00936 -0.10484 D9 -2.18068 -0.00001 0.00512 0.00366 0.00877 -2.17190 D10 2.00034 0.00002 0.00494 0.00432 0.00925 2.00960 D11 3.08601 -0.00001 0.00132 0.00059 0.00190 3.08792 D12 0.97498 0.00001 0.00137 0.00118 0.00255 0.97752 D13 -1.06905 -0.00001 0.00137 0.00050 0.00187 -1.06718 D14 -1.06937 0.00001 0.00069 0.00109 0.00178 -1.06759 D15 3.10278 0.00003 0.00074 0.00169 0.00242 3.10520 D16 1.05876 0.00001 0.00074 0.00101 0.00174 1.06050 D17 0.97519 0.00000 0.00086 0.00146 0.00232 0.97751 D18 -1.13585 0.00002 0.00091 0.00205 0.00296 -1.13289 D19 3.10331 0.00000 0.00091 0.00137 0.00229 3.10560 D20 3.13870 0.00009 0.00081 0.00095 0.00175 3.14046 D21 -0.00402 -0.00001 0.00000 0.00051 0.00051 -0.00350 D22 0.01755 0.00003 0.00108 -0.00074 0.00034 0.01789 D23 -3.12517 -0.00007 0.00028 -0.00118 -0.00090 -3.12607 D24 -1.10915 -0.00003 -0.00135 -0.00406 -0.00542 -1.11457 D25 0.99301 -0.00005 -0.00135 -0.00464 -0.00599 0.98702 D26 3.05941 -0.00003 -0.00122 -0.00419 -0.00541 3.05401 D27 2.01276 0.00002 -0.00162 -0.00243 -0.00405 2.00870 D28 -2.16827 0.00000 -0.00162 -0.00301 -0.00462 -2.17289 D29 -0.10186 0.00002 -0.00149 -0.00256 -0.00404 -0.10591 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.013442 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-1.204859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773943 4.443090 -1.210100 2 1 0 -0.267846 4.256036 -2.142183 3 6 0 -1.756122 5.317998 -1.165263 4 1 0 -2.072099 5.860375 -2.035987 5 1 0 -2.283918 5.530882 -0.253744 6 6 0 -0.289975 3.633010 -0.032655 7 1 0 -0.792942 3.949340 0.873521 8 1 0 0.775656 3.793566 0.107609 9 6 0 0.007823 1.299556 0.894875 10 1 0 1.076779 1.338442 1.020661 11 6 0 -0.721129 0.586020 1.726555 12 1 0 -1.789872 0.524179 1.633198 13 1 0 -0.281027 0.032236 2.533900 14 6 0 -0.542778 2.116370 -0.247900 15 1 0 -0.067947 1.811170 -1.176687 16 1 0 -1.608152 1.947799 -0.351738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.316112 2.072945 0.000000 4 H 2.091889 2.416715 1.073395 0.000000 5 H 2.092351 3.042364 1.074595 1.824781 0.000000 6 C 1.508916 2.199718 2.504310 3.485751 2.761630 7 H 2.141408 3.076404 2.637723 3.708577 2.448472 8 H 2.135297 2.522764 3.217762 4.120244 3.536924 9 C 3.863144 4.247409 4.848045 5.806643 4.947274 10 H 4.247387 4.508209 5.351678 6.301302 5.522222 11 C 4.848064 5.351787 5.641404 6.618208 5.551176 12 H 4.947152 5.522393 5.550966 6.482096 5.373240 13 H 5.806559 6.301302 6.618080 7.619647 6.482101 14 C 2.528417 2.870900 3.544599 4.421951 3.832818 15 H 2.725169 2.636193 3.892031 4.599031 4.427031 16 H 2.767520 3.214043 3.470153 4.284880 3.647568 6 7 8 9 10 6 C 0.000000 7 H 1.083603 0.000000 8 H 1.086748 1.752537 0.000000 9 C 2.528637 2.768218 2.725699 0.000000 10 H 2.870982 3.214699 2.636659 1.077033 0.000000 11 C 3.544696 3.470554 3.892262 1.316130 2.072896 12 H 3.832700 3.647287 4.426990 2.092376 3.042353 13 H 4.421862 4.285162 4.599029 2.091874 2.416547 14 C 1.552559 2.163318 2.162786 1.508735 2.199406 15 H 2.162685 3.049711 2.508182 2.135148 2.522342 16 H 2.163179 2.484350 3.049655 2.141410 3.076304 11 12 13 14 15 11 C 0.000000 12 H 1.074593 0.000000 13 H 1.073392 1.824797 0.000000 14 C 2.504447 2.762036 3.485762 0.000000 15 H 3.218145 3.537912 4.120493 1.086856 0.000000 16 H 2.638286 2.449426 3.709117 1.083614 1.752552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929507 0.346846 -0.088525 2 1 0 -2.157110 1.234904 -0.653726 3 6 0 -2.820656 -0.617825 -0.002415 4 1 0 -3.779541 -0.547776 -0.479709 5 1 0 -2.629234 -1.517944 0.552470 6 6 0 -0.558145 0.308810 0.539765 7 1 0 -0.451723 -0.575524 1.156873 8 1 0 -0.425903 1.176665 1.180359 9 6 0 1.929585 0.346807 0.088365 10 1 0 2.157128 1.234378 0.654441 11 6 0 2.820746 -0.617847 0.001930 12 1 0 2.629110 -1.518044 -0.552752 13 1 0 3.779482 -0.548060 0.479556 14 6 0 0.558120 0.309430 -0.539305 15 1 0 0.425628 1.178155 -1.178850 16 1 0 0.451304 -0.574079 -1.157545 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4066163 1.4224578 1.3778263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3029716013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.692602222 A.U. after 9 cycles Convg = 0.6839D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006566 0.000074487 0.000140788 2 1 -0.000011282 -0.000033328 -0.000024009 3 6 0.000000135 0.000055498 -0.000057087 4 1 0.000004988 -0.000009084 -0.000004128 5 1 -0.000008265 -0.000034109 -0.000004565 6 6 -0.000110543 -0.000080487 -0.000123461 7 1 0.000024244 -0.000005528 0.000017581 8 1 0.000076831 0.000013511 0.000020972 9 6 -0.000016023 -0.000021931 0.000059600 10 1 -0.000000197 -0.000014483 -0.000002122 11 6 0.000018368 0.000023461 0.000038000 12 1 0.000005353 -0.000005418 -0.000023310 13 1 0.000007606 -0.000009772 -0.000016341 14 6 0.000007318 0.000071531 0.000010210 15 1 -0.000009266 -0.000011870 -0.000015690 16 1 0.000004169 -0.000012480 -0.000016439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140788 RMS 0.000043394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104887 RMS 0.000025115 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -1.07D-06 DEPred=-1.20D-06 R= 8.92D-01 SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.1466D+00 7.7291D-02 Trust test= 8.92D-01 RLast= 2.58D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00180 0.00216 0.00253 0.01754 0.01921 Eigenvalues --- 0.02639 0.02875 0.03367 0.03992 0.04379 Eigenvalues --- 0.04700 0.05242 0.05379 0.08825 0.09185 Eigenvalues --- 0.12641 0.13139 0.14533 0.15400 0.15997 Eigenvalues --- 0.16003 0.16064 0.16111 0.20129 0.21679 Eigenvalues --- 0.22294 0.25334 0.28426 0.29427 0.33898 Eigenvalues --- 0.36434 0.36963 0.37174 0.37226 0.37227 Eigenvalues --- 0.37231 0.37238 0.37281 0.37335 0.37908 Eigenvalues --- 0.54433 0.66339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.73582141D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99986 0.02615 -0.06780 0.03397 0.00782 Iteration 1 RMS(Cart)= 0.00063843 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03521 0.00002 0.00002 0.00004 0.00006 2.03527 R2 2.48709 0.00001 -0.00002 0.00003 0.00001 2.48710 R3 2.85144 -0.00001 -0.00015 0.00005 -0.00010 2.85134 R4 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R5 2.03069 -0.00001 -0.00002 -0.00001 -0.00003 2.03066 R6 2.04771 0.00000 -0.00002 0.00000 -0.00001 2.04770 R7 2.05366 0.00008 0.00006 0.00017 0.00023 2.05389 R8 2.93391 -0.00003 -0.00004 -0.00009 -0.00013 2.93378 R9 2.03530 0.00000 -0.00001 0.00000 0.00000 2.03529 R10 2.48713 -0.00002 -0.00003 -0.00003 -0.00006 2.48707 R11 2.85110 0.00006 -0.00004 0.00022 0.00018 2.85127 R12 2.03069 0.00000 -0.00001 0.00000 -0.00001 2.03068 R13 2.02842 0.00000 0.00000 -0.00001 -0.00001 2.02841 R14 2.05386 0.00001 0.00001 0.00002 0.00003 2.05389 R15 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 2.08936 -0.00005 0.00004 -0.00024 -0.00020 2.08915 A2 2.01681 -0.00006 -0.00012 -0.00019 -0.00031 2.01650 A3 2.17689 0.00010 0.00008 0.00042 0.00051 2.17740 A4 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A5 2.12602 -0.00001 0.00000 -0.00005 -0.00005 2.12597 A6 2.03019 0.00002 0.00000 0.00005 0.00004 2.03023 A7 1.92512 0.00000 0.00000 0.00016 0.00016 1.92528 A8 1.91336 -0.00002 -0.00012 0.00008 -0.00004 1.91332 A9 1.94339 0.00007 0.00011 0.00022 0.00034 1.94373 A10 1.87977 0.00000 -0.00001 -0.00030 -0.00030 1.87946 A11 1.90237 -0.00002 0.00004 -0.00006 -0.00002 1.90235 A12 1.89851 -0.00002 -0.00004 -0.00012 -0.00016 1.89835 A13 2.08918 -0.00002 0.00005 -0.00016 -0.00011 2.08907 A14 2.01653 0.00000 -0.00004 0.00002 -0.00002 2.01651 A15 2.17733 0.00002 -0.00002 0.00015 0.00013 2.17746 A16 2.12603 -0.00002 0.00000 -0.00005 -0.00005 2.12598 A17 2.12693 0.00000 0.00000 0.00000 0.00001 2.12693 A18 2.03022 0.00002 0.00000 0.00004 0.00004 2.03027 A19 1.94382 -0.00001 -0.00002 -0.00002 -0.00004 1.94378 A20 1.89827 0.00001 0.00000 0.00006 0.00006 1.89833 A21 1.90217 0.00001 0.00004 0.00007 0.00011 1.90228 A22 1.91327 0.00000 -0.00003 0.00004 0.00001 1.91327 A23 1.92534 0.00000 0.00000 0.00008 0.00008 1.92541 A24 1.87964 -0.00001 0.00001 -0.00024 -0.00022 1.87942 D1 -0.00323 -0.00001 -0.00001 -0.00057 -0.00058 -0.00380 D2 -3.14140 -0.00004 -0.00053 -0.00043 -0.00096 3.14083 D3 -3.12676 0.00001 0.00010 -0.00024 -0.00014 -3.12690 D4 0.01826 -0.00002 -0.00042 -0.00010 -0.00053 0.01773 D5 3.05415 0.00000 -0.00011 0.00006 -0.00005 3.05410 D6 0.98708 0.00002 -0.00002 0.00028 0.00025 0.98733 D7 -1.11461 0.00001 0.00003 0.00023 0.00026 -1.11434 D8 -0.10484 -0.00002 -0.00021 -0.00025 -0.00046 -0.10530 D9 -2.17190 0.00000 -0.00013 -0.00003 -0.00016 -2.17207 D10 2.00960 -0.00001 -0.00007 -0.00008 -0.00015 2.00944 D11 3.08792 -0.00001 -0.00020 0.00009 -0.00011 3.08781 D12 0.97752 -0.00001 -0.00015 0.00002 -0.00013 0.97739 D13 -1.06718 0.00000 -0.00018 0.00022 0.00004 -1.06714 D14 -1.06759 0.00002 -0.00009 0.00039 0.00030 -1.06729 D15 3.10520 0.00001 -0.00004 0.00031 0.00027 3.10547 D16 1.06050 0.00002 -0.00007 0.00052 0.00044 1.06094 D17 0.97751 -0.00001 -0.00009 -0.00007 -0.00016 0.97735 D18 -1.13289 -0.00001 -0.00004 -0.00015 -0.00019 -1.13308 D19 3.10560 -0.00001 -0.00008 0.00006 -0.00002 3.10558 D20 3.14046 0.00002 -0.00010 0.00086 0.00076 3.14122 D21 -0.00350 -0.00001 -0.00004 -0.00019 -0.00024 -0.00374 D22 0.01789 0.00001 0.00012 0.00019 0.00031 0.01820 D23 -3.12607 -0.00002 0.00017 -0.00086 -0.00069 -3.12676 D24 -1.11457 0.00000 0.00023 0.00032 0.00055 -1.11402 D25 0.98702 0.00000 0.00020 0.00041 0.00061 0.98763 D26 3.05401 -0.00001 0.00020 0.00019 0.00038 3.05439 D27 2.00870 0.00001 0.00002 0.00096 0.00099 2.00969 D28 -2.17289 0.00001 -0.00001 0.00105 0.00104 -2.17184 D29 -0.10591 0.00000 -0.00001 0.00083 0.00082 -0.10508 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.413333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774009 4.443346 -1.209983 2 1 0 -0.268039 4.255835 -2.142078 3 6 0 -1.755973 5.318529 -1.165623 4 1 0 -2.071439 5.860929 -2.036519 5 1 0 -2.284285 5.531335 -0.254402 6 6 0 -0.290133 3.633047 -0.032720 7 1 0 -0.792584 3.949514 0.873686 8 1 0 0.775682 3.793337 0.107406 9 6 0 0.007709 1.299795 0.895269 10 1 0 1.076646 1.339040 1.021082 11 6 0 -0.720844 0.585631 1.726711 12 1 0 -1.789491 0.522829 1.632949 13 1 0 -0.280420 0.031563 2.533679 14 6 0 -0.543149 2.116464 -0.247611 15 1 0 -0.068629 1.810980 -1.176480 16 1 0 -1.608534 1.947895 -0.351305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077018 0.000000 3 C 1.316118 2.072855 0.000000 4 H 2.091896 2.416552 1.073395 0.000000 5 H 2.092317 3.042281 1.074581 1.824795 0.000000 6 C 1.508863 2.199488 2.504597 3.485932 2.762116 7 H 2.141469 3.076331 2.638390 3.709215 2.449473 8 H 2.135314 2.522585 3.218088 4.120370 3.537646 9 C 3.863299 4.247315 4.848512 5.807080 4.947819 10 H 4.247269 4.507932 5.351798 6.301337 5.522505 11 C 4.848604 5.351912 5.642465 6.619273 5.552400 12 H 4.948123 5.522769 5.552645 6.483811 5.375133 13 H 5.807105 6.301376 6.619222 7.620759 6.483546 14 C 2.528604 2.870819 3.544984 4.422317 3.833139 15 H 2.725442 2.636183 3.892319 4.599240 4.427235 16 H 2.767858 3.214092 3.470739 4.285565 3.647887 6 7 8 9 10 6 C 0.000000 7 H 1.083596 0.000000 8 H 1.086871 1.752436 0.000000 9 C 2.528624 2.768021 2.725484 0.000000 10 H 2.870724 3.214081 2.636088 1.077032 0.000000 11 C 3.545117 3.471096 3.892443 1.316098 2.072802 12 H 3.833535 3.648626 4.427597 2.092313 3.042257 13 H 4.422351 4.285817 4.599250 2.091846 2.416418 14 C 1.552489 2.163237 2.162696 1.508829 2.199478 15 H 2.162679 3.049691 2.508179 2.135247 2.522630 16 H 2.163196 2.484523 3.049682 2.141546 3.076417 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073388 1.824816 0.000000 14 C 2.504590 2.762164 3.485887 0.000000 15 H 3.217978 3.537456 4.120250 1.086870 0.000000 16 H 2.638542 2.449657 3.709359 1.083612 1.752418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929636 0.346679 -0.088615 2 1 0 -2.156901 1.234331 -0.654647 3 6 0 -2.821199 -0.617575 -0.002053 4 1 0 -3.780097 -0.547299 -0.479288 5 1 0 -2.629943 -1.517681 0.552883 6 6 0 -0.558201 0.309061 0.539413 7 1 0 -0.451666 -0.574567 1.157500 8 1 0 -0.425794 1.177542 1.179333 9 6 0 1.929603 0.346659 0.088462 10 1 0 2.156835 1.234509 0.654223 11 6 0 2.821264 -0.617511 0.002254 12 1 0 2.630266 -1.517689 -0.552672 13 1 0 3.780101 -0.546944 0.479552 14 6 0 0.558163 0.308718 -0.539453 15 1 0 0.425795 1.176850 -1.179853 16 1 0 0.451438 -0.575232 -1.157075 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4130972 1.4220749 1.3775393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2960894214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687468. SCF Done: E(RHF) = -231.692602354 A.U. after 7 cycles Convg = 0.6463D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014026 0.000018597 0.000021188 2 1 0.000005674 0.000001020 -0.000009586 3 6 -0.000000465 0.000009832 -0.000006796 4 1 0.000002559 -0.000020124 -0.000003797 5 1 0.000004588 -0.000000072 0.000011576 6 6 -0.000025672 -0.000030934 -0.000022508 7 1 -0.000004803 0.000002944 0.000015431 8 1 0.000002915 0.000012748 -0.000010090 9 6 0.000009011 -0.000000329 -0.000008510 10 1 0.000002621 0.000008645 -0.000001550 11 6 -0.000016110 -0.000043213 -0.000002585 12 1 -0.000002555 0.000017081 0.000004957 13 1 0.000004324 0.000011821 0.000002044 14 6 -0.000001171 0.000032555 0.000003443 15 1 0.000009085 -0.000009425 -0.000000786 16 1 -0.000004027 -0.000011146 0.000007569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043213 RMS 0.000013544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018813 RMS 0.000007920 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -1.31D-07 DEPred=-1.41D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 2.84D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 0 0 -1 1 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00183 0.00215 0.00253 0.01750 0.01878 Eigenvalues --- 0.02631 0.03180 0.03836 0.04176 0.04319 Eigenvalues --- 0.04664 0.05175 0.05361 0.08856 0.09291 Eigenvalues --- 0.12621 0.13172 0.14403 0.15397 0.15995 Eigenvalues --- 0.16001 0.16049 0.16218 0.19457 0.20868 Eigenvalues --- 0.22242 0.24830 0.28228 0.29515 0.33841 Eigenvalues --- 0.36218 0.36991 0.37188 0.37195 0.37229 Eigenvalues --- 0.37230 0.37236 0.37267 0.37418 0.38021 Eigenvalues --- 0.54850 0.66522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.19647865D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86232 0.15150 -0.02574 -0.00443 0.01634 Iteration 1 RMS(Cart)= 0.00021022 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03527 0.00001 0.00000 0.00003 0.00003 2.03530 R2 2.48710 -0.00001 -0.00001 0.00000 -0.00001 2.48709 R3 2.85134 -0.00001 0.00000 -0.00004 -0.00004 2.85130 R4 2.02842 -0.00001 0.00000 -0.00002 -0.00002 2.02840 R5 2.03066 0.00001 0.00000 0.00001 0.00002 2.03068 R6 2.04770 0.00002 0.00000 0.00004 0.00004 2.04774 R7 2.05389 0.00000 -0.00002 0.00005 0.00003 2.05392 R8 2.93378 -0.00001 0.00001 -0.00006 -0.00005 2.93373 R9 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R10 2.48707 0.00002 -0.00001 0.00003 0.00003 2.48709 R11 2.85127 0.00000 -0.00003 0.00004 0.00001 2.85129 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R14 2.05389 0.00001 0.00000 0.00003 0.00002 2.05391 R15 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774 A1 2.08915 0.00000 0.00002 -0.00004 -0.00002 2.08913 A2 2.01650 0.00000 0.00001 -0.00003 -0.00002 2.01648 A3 2.17740 0.00000 -0.00003 0.00007 0.00004 2.17743 A4 2.12698 -0.00001 0.00000 -0.00008 -0.00008 2.12690 A5 2.12597 0.00000 0.00000 -0.00003 -0.00003 2.12594 A6 2.03023 0.00001 0.00000 0.00011 0.00011 2.03034 A7 1.92528 0.00000 -0.00001 0.00006 0.00005 1.92533 A8 1.91332 -0.00002 -0.00001 -0.00014 -0.00015 1.91317 A9 1.94373 0.00002 -0.00001 0.00009 0.00007 1.94380 A10 1.87946 0.00000 0.00003 -0.00002 0.00000 1.87947 A11 1.90235 -0.00001 -0.00001 0.00002 0.00001 1.90236 A12 1.89835 0.00001 0.00001 0.00000 0.00001 1.89836 A13 2.08907 0.00001 0.00003 0.00002 0.00005 2.08912 A14 2.01651 0.00000 -0.00001 -0.00001 -0.00003 2.01649 A15 2.17746 0.00000 -0.00002 0.00000 -0.00002 2.17744 A16 2.12598 0.00000 0.00000 -0.00004 -0.00004 2.12595 A17 2.12693 -0.00001 0.00000 -0.00004 -0.00004 2.12689 A18 2.03027 0.00001 0.00000 0.00008 0.00008 2.03034 A19 1.94378 0.00001 0.00000 0.00002 0.00001 1.94379 A20 1.89833 0.00000 0.00000 0.00005 0.00005 1.89838 A21 1.90228 0.00001 -0.00001 0.00010 0.00009 1.90236 A22 1.91327 -0.00001 0.00000 -0.00012 -0.00012 1.91316 A23 1.92541 -0.00001 -0.00001 -0.00006 -0.00007 1.92534 A24 1.87942 0.00000 0.00003 0.00002 0.00005 1.87947 D1 -0.00380 0.00001 0.00014 0.00001 0.00015 -0.00366 D2 3.14083 0.00000 -0.00006 0.00003 -0.00003 3.14080 D3 -3.12690 0.00001 0.00023 0.00009 0.00032 -3.12658 D4 0.01773 0.00001 0.00003 0.00012 0.00015 0.01788 D5 3.05410 0.00000 0.00004 0.00014 0.00017 3.05427 D6 0.98733 0.00001 0.00001 0.00022 0.00023 0.98756 D7 -1.11434 0.00000 0.00001 0.00025 0.00027 -1.11408 D8 -0.10530 -0.00001 -0.00005 0.00005 0.00000 -0.10529 D9 -2.17207 0.00000 -0.00007 0.00013 0.00006 -2.17201 D10 2.00944 0.00000 -0.00007 0.00017 0.00010 2.00954 D11 3.08781 -0.00001 0.00007 -0.00029 -0.00022 3.08760 D12 0.97739 0.00000 0.00007 -0.00018 -0.00011 0.97728 D13 -1.06714 -0.00001 0.00004 -0.00028 -0.00024 -1.06738 D14 -1.06729 0.00000 0.00005 -0.00015 -0.00010 -1.06739 D15 3.10547 0.00001 0.00005 -0.00004 0.00001 3.10548 D16 1.06094 0.00000 0.00002 -0.00014 -0.00013 1.06082 D17 0.97735 0.00000 0.00008 -0.00016 -0.00009 0.97726 D18 -1.13308 0.00001 0.00008 -0.00006 0.00002 -1.13305 D19 3.10558 0.00000 0.00005 -0.00016 -0.00011 3.10547 D20 3.14122 -0.00002 -0.00014 -0.00021 -0.00035 3.14087 D21 -0.00374 0.00001 -0.00002 0.00021 0.00019 -0.00355 D22 0.01820 -0.00001 0.00010 -0.00044 -0.00034 0.01786 D23 -3.12676 0.00001 0.00021 -0.00002 0.00020 -3.12656 D24 -1.11402 0.00000 -0.00034 0.00008 -0.00026 -1.11428 D25 0.98763 0.00000 -0.00035 0.00007 -0.00027 0.98736 D26 3.05439 0.00000 -0.00031 -0.00001 -0.00033 3.05406 D27 2.00969 0.00000 -0.00057 0.00030 -0.00027 2.00942 D28 -2.17184 0.00000 -0.00057 0.00029 -0.00028 -2.17212 D29 -0.10508 -0.00001 -0.00054 0.00021 -0.00034 -0.10542 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.165407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5525 -DE/DX = 0.0 ! ! R9 R(9,10) 1.077 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5088 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6997 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5368 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7557 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8671 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.809 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3236 -DE/DX = 0.0 ! ! A7 A(1,6,7) 110.3106 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.6254 -DE/DX = 0.0 ! ! A9 A(1,6,14) 111.3673 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6854 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.9965 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.7676 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.6952 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.5377 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.7593 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8097 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8644 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.3256 -DE/DX = 0.0 ! ! A19 A(6,14,9) 111.3704 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.7663 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.9924 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.6225 -DE/DX = 0.0 ! ! A23 A(9,14,16) 110.3181 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.6826 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.2179 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9564 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.1583 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.016 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 174.987 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 56.5699 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -63.8472 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -6.033 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -124.4502 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 115.1327 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) 176.9186 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 56.0003 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) -61.1426 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) -61.1513 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 177.9304 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 60.7876 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 55.9978 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -64.9205 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 177.9367 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 179.9786 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -0.2143 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 1.043 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -179.1499 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -63.8284 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 56.5872 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 175.0038 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 115.1469 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -124.4375 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -6.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774009 4.443346 -1.209983 2 1 0 -0.268039 4.255835 -2.142078 3 6 0 -1.755973 5.318529 -1.165623 4 1 0 -2.071439 5.860929 -2.036519 5 1 0 -2.284285 5.531335 -0.254402 6 6 0 -0.290133 3.633047 -0.032720 7 1 0 -0.792584 3.949514 0.873686 8 1 0 0.775682 3.793337 0.107406 9 6 0 0.007709 1.299795 0.895269 10 1 0 1.076646 1.339040 1.021082 11 6 0 -0.720844 0.585631 1.726711 12 1 0 -1.789491 0.522829 1.632949 13 1 0 -0.280420 0.031563 2.533679 14 6 0 -0.543149 2.116464 -0.247611 15 1 0 -0.068629 1.810980 -1.176480 16 1 0 -1.608534 1.947895 -0.351305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077018 0.000000 3 C 1.316118 2.072855 0.000000 4 H 2.091896 2.416552 1.073395 0.000000 5 H 2.092317 3.042281 1.074581 1.824795 0.000000 6 C 1.508863 2.199488 2.504597 3.485932 2.762116 7 H 2.141469 3.076331 2.638390 3.709215 2.449473 8 H 2.135314 2.522585 3.218088 4.120370 3.537646 9 C 3.863299 4.247315 4.848512 5.807080 4.947819 10 H 4.247269 4.507932 5.351798 6.301337 5.522505 11 C 4.848604 5.351912 5.642465 6.619273 5.552400 12 H 4.948123 5.522769 5.552645 6.483811 5.375133 13 H 5.807105 6.301376 6.619222 7.620759 6.483546 14 C 2.528604 2.870819 3.544984 4.422317 3.833139 15 H 2.725442 2.636183 3.892319 4.599240 4.427235 16 H 2.767858 3.214092 3.470739 4.285565 3.647887 6 7 8 9 10 6 C 0.000000 7 H 1.083596 0.000000 8 H 1.086871 1.752436 0.000000 9 C 2.528624 2.768021 2.725484 0.000000 10 H 2.870724 3.214081 2.636088 1.077032 0.000000 11 C 3.545117 3.471096 3.892443 1.316098 2.072802 12 H 3.833535 3.648626 4.427597 2.092313 3.042257 13 H 4.422351 4.285817 4.599250 2.091846 2.416418 14 C 1.552489 2.163237 2.162696 1.508829 2.199478 15 H 2.162679 3.049691 2.508179 2.135247 2.522630 16 H 2.163196 2.484523 3.049682 2.141546 3.076417 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073388 1.824816 0.000000 14 C 2.504590 2.762164 3.485887 0.000000 15 H 3.217978 3.537456 4.120250 1.086870 0.000000 16 H 2.638542 2.449657 3.709359 1.083612 1.752418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929636 0.346679 -0.088615 2 1 0 -2.156901 1.234331 -0.654647 3 6 0 -2.821199 -0.617575 -0.002053 4 1 0 -3.780097 -0.547299 -0.479288 5 1 0 -2.629943 -1.517681 0.552883 6 6 0 -0.558201 0.309061 0.539413 7 1 0 -0.451666 -0.574567 1.157500 8 1 0 -0.425794 1.177542 1.179333 9 6 0 1.929603 0.346659 0.088462 10 1 0 2.156835 1.234509 0.654223 11 6 0 2.821264 -0.617511 0.002254 12 1 0 2.630266 -1.517689 -0.552672 13 1 0 3.780101 -0.546944 0.479552 14 6 0 0.558163 0.308718 -0.539453 15 1 0 0.425795 1.176850 -1.179853 16 1 0 0.451438 -0.575232 -1.157075 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4130972 1.4220749 1.3775393 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75997 -0.75536 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54876 -0.51606 -0.50736 -0.48285 Alpha occ. eigenvalues -- -0.46334 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27887 0.29811 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43972 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60498 0.60505 0.86229 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99922 1.01451 1.01999 Alpha virt. eigenvalues -- 1.08621 1.10570 1.12084 1.12153 1.12707 Alpha virt. eigenvalues -- 1.16561 1.19382 1.28795 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38631 1.39103 1.41124 1.41354 Alpha virt. eigenvalues -- 1.45483 1.47150 1.62022 1.64188 1.73400 Alpha virt. eigenvalues -- 1.73434 1.79834 1.99835 2.14838 2.23390 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269461 0.397882 0.545300 -0.051315 -0.054730 0.272593 2 H 0.397882 0.460064 -0.040747 -0.002132 0.002314 -0.040292 3 C 0.545300 -0.040747 5.194346 0.396076 0.399767 -0.079764 4 H -0.051315 -0.002132 0.396076 0.466466 -0.021621 0.002630 5 H -0.054730 0.002314 0.399767 -0.021621 0.468211 -0.001870 6 C 0.272593 -0.040292 -0.079764 0.002630 -0.001870 5.464839 7 H -0.047381 0.002134 0.001736 0.000057 0.002200 0.389214 8 H -0.048083 -0.000488 0.000964 -0.000062 0.000057 0.385498 9 C 0.004570 -0.000063 -0.000035 0.000001 -0.000002 -0.081851 10 H -0.000063 0.000002 0.000000 0.000000 0.000000 -0.000072 11 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.000820 12 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000054 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000068 14 C -0.081862 -0.000069 0.000820 -0.000068 0.000055 0.233695 15 H 0.000340 0.001576 0.000192 0.000000 0.000004 -0.050091 16 H 0.000414 0.000191 0.000843 -0.000009 0.000055 -0.042671 7 8 9 10 11 12 1 C -0.047381 -0.048083 0.004570 -0.000063 -0.000035 -0.000002 2 H 0.002134 -0.000488 -0.000063 0.000002 0.000000 0.000000 3 C 0.001736 0.000964 -0.000035 0.000000 0.000000 0.000000 4 H 0.000057 -0.000062 0.000001 0.000000 0.000000 0.000000 5 H 0.002200 0.000057 -0.000002 0.000000 0.000000 0.000000 6 C 0.389214 0.385498 -0.081851 -0.000072 0.000820 0.000054 7 H 0.488032 -0.022515 0.000414 0.000191 0.000842 0.000054 8 H -0.022515 0.512151 0.000341 0.001577 0.000192 0.000004 9 C 0.000414 0.000341 5.269459 0.397887 0.545297 -0.054730 10 H 0.000191 0.001577 0.397887 0.460075 -0.040755 0.002314 11 C 0.000842 0.000192 0.545297 -0.040755 5.194349 0.399767 12 H 0.000054 0.000004 -0.054730 0.002314 0.399767 0.468209 13 H -0.000009 0.000000 -0.051324 -0.002133 0.396082 -0.021618 14 C -0.042665 -0.050090 0.272577 -0.040293 -0.079759 -0.001869 15 H 0.003074 -0.000966 -0.048097 -0.000487 0.000964 0.000058 16 H -0.001119 0.003074 -0.047368 0.002134 0.001736 0.002199 13 14 15 16 1 C 0.000001 -0.081862 0.000340 0.000414 2 H 0.000000 -0.000069 0.001576 0.000191 3 C 0.000000 0.000820 0.000192 0.000843 4 H 0.000000 -0.000068 0.000000 -0.000009 5 H 0.000000 0.000055 0.000004 0.000055 6 C -0.000068 0.233695 -0.050091 -0.042671 7 H -0.000009 -0.042665 0.003074 -0.001119 8 H 0.000000 -0.050090 -0.000966 0.003074 9 C -0.051324 0.272577 -0.048097 -0.047368 10 H -0.002133 -0.040293 -0.000487 0.002134 11 C 0.396082 -0.079759 0.000964 0.001736 12 H -0.021618 -0.001869 0.000058 0.002199 13 H 0.466469 0.002631 -0.000062 0.000057 14 C 0.002631 5.464860 0.385492 0.389213 15 H -0.000062 0.385492 0.512171 -0.022517 16 H 0.000057 0.389213 -0.022517 0.488030 Mulliken atomic charges: 1 1 C -0.207089 2 H 0.219628 3 C -0.419498 4 H 0.209977 5 H 0.205562 6 C -0.452665 7 H 0.225742 8 H 0.218345 9 C -0.207077 10 H 0.219622 11 C -0.419500 12 H 0.205561 13 H 0.209976 14 C -0.452668 15 H 0.218348 16 H 0.225737 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012540 3 C -0.003959 6 C -0.008579 9 C 0.012545 11 C -0.003964 14 C -0.008583 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2023 Z= -0.0002 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1923 YY= -37.1315 ZZ= -40.7041 XY= 0.0007 XZ= 1.8688 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1830 YY= 1.8778 ZZ= -1.6948 XY= 0.0007 XZ= 1.8688 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 0.0831 ZZZ= -0.0005 XYY= 0.0004 XXY= -4.8094 XXZ= -0.0007 XZZ= -0.0005 YZZ= 0.7238 YYZ= -0.0002 XYZ= 5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2407 YYYY= -120.6592 ZZZZ= -94.9207 XXXY= 0.0086 XXXZ= 41.5611 YYYX= 0.0011 YYYZ= 0.0012 ZZZX= 1.2329 ZZZY= -0.0022 XXYY= -185.2466 XXZZ= -198.7008 YYZZ= -33.6474 XXYZ= 0.0006 YYXZ= -1.9414 ZZXY= -0.0004 N-N= 2.132960894214D+02 E-N=-9.647728382451D+02 KE= 2.312828810451D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\22-Oct-2012\0\\# opt hf/3-21g geom=connectivity\\anti hexadene optimisation\\0,1\C,-0.7 740087306,4.4433461788,-1.2099827825\H,-0.268039073,4.2558347179,-2.14 20784561\C,-1.7559728428,5.3185285398,-1.1656234404\H,-2.0714393303,5. 8609292705,-2.0365188942\H,-2.284284984,5.5313354636,-0.2544021444\C,- 0.2901327263,3.6330473651,-0.0327199817\H,-0.7925836811,3.94951358,0.8 736860295\H,0.7756817176,3.7933368898,0.1074055599\C,0.0077085079,1.29 97953079,0.8952692361\H,1.0766463354,1.3390399952,1.0210821446\C,-0.72 08441517,0.5856309457,1.72671068\H,-1.7894913462,0.5228293532,1.632949 3841\H,-0.2804202355,0.0315631921,2.5336792748\C,-0.5431485694,2.11646 37687,-0.2476108159\H,-0.0686286705,1.8109798567,-1.1764799128\H,-1.60 85341595,1.947894575,-0.3513045811\\Version=EM64L-G09RevC.01\State=1-A \HF=-231.6926024\RMSD=6.463e-09\RMSF=1.354e-05\Dipole=0.070569,-0.0066 765,-0.0361899\Quadrupole=1.0835078,-1.7030591,0.6195514,-0.7271271,-0 .4772343,-0.8500713\PG=C01 [X(C6H10)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 3 minutes 26.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:50:21 2012.