Entering Link 1 = C:\G09W\l1.exe PID= 176. 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: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=H:\3rdyear_lab\1Coperearrangement\fyl10_C6H10_react_gauche.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.17644 1.21908 -2.37947 H -0.92719 0.18009 -2.3223 H -2.23614 1.3371 -2.29001 C -0.70934 1.7853 -3.73329 H -1.19526 1.25773 -4.5273 H 0.35036 1.66728 -3.82275 C -0.561 1.88727 -1.37382 H 0.08748 2.63239 -1.78512 H -1.29676 2.357 -0.75502 H 0.01219 1.19999 -0.78731 C -1.06807 3.28067 -3.81557 H -0.74353 3.67408 -4.75621 H -2.12777 3.39869 -3.72611 C -0.36871 4.03997 -2.67279 H -0.61796 5.07897 -2.72996 H -0.69325 3.64656 -1.73215 C 0.97345 3.89049 -2.78609 H 1.43067 4.85081 -2.9029 H 1.35538 3.41841 -1.90509 H 1.194 3.28425 -3.63974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.3552 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,11) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.3552 estimate D2E/DX2 ! ! R17 R(17,18) 1.07 estimate D2E/DX2 ! ! R18 R(17,19) 1.07 estimate D2E/DX2 ! ! R19 R(17,20) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,11) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,11) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,11) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(1,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(4,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A25 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(11,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.4712 estimate D2E/DX2 ! ! A32 A(14,17,19) 109.4712 estimate D2E/DX2 ! ! A33 A(14,17,20) 109.4712 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A35 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A36 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,11) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,11) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,11) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 120.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -120.0 estimate D2E/DX2 ! ! D12 D(2,1,7,10) 0.0 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -120.0 estimate D2E/DX2 ! ! D14 D(3,1,7,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 120.0 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 0.0 estimate D2E/DX2 ! ! D17 D(4,1,7,9) 120.0 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -120.0 estimate D2E/DX2 ! ! D19 D(1,4,11,12) 180.0 estimate D2E/DX2 ! ! D20 D(1,4,11,13) -60.0 estimate D2E/DX2 ! ! D21 D(1,4,11,14) 60.0 estimate D2E/DX2 ! ! D22 D(5,4,11,12) -60.0 estimate D2E/DX2 ! ! D23 D(5,4,11,13) 60.0 estimate D2E/DX2 ! ! D24 D(5,4,11,14) 180.0 estimate D2E/DX2 ! ! D25 D(6,4,11,12) 60.0 estimate D2E/DX2 ! ! D26 D(6,4,11,13) 180.0 estimate D2E/DX2 ! ! D27 D(6,4,11,14) -60.0 estimate D2E/DX2 ! ! D28 D(4,11,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(4,11,14,16) -60.0 estimate D2E/DX2 ! ! D30 D(4,11,14,17) 60.0 estimate D2E/DX2 ! ! D31 D(12,11,14,15) 60.0 estimate D2E/DX2 ! ! D32 D(12,11,14,16) 180.0 estimate D2E/DX2 ! ! D33 D(12,11,14,17) -60.0 estimate D2E/DX2 ! ! D34 D(13,11,14,15) -60.0 estimate D2E/DX2 ! ! D35 D(13,11,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(13,11,14,17) 180.0 estimate D2E/DX2 ! ! D37 D(11,14,17,18) 120.0 estimate D2E/DX2 ! ! D38 D(11,14,17,19) -120.0 estimate D2E/DX2 ! ! D39 D(11,14,17,20) 0.0 estimate D2E/DX2 ! ! D40 D(15,14,17,18) 0.0 estimate D2E/DX2 ! ! D41 D(15,14,17,19) 120.0 estimate D2E/DX2 ! ! D42 D(15,14,17,20) -120.0 estimate D2E/DX2 ! ! D43 D(16,14,17,18) -120.0 estimate D2E/DX2 ! ! D44 D(16,14,17,19) 0.0 estimate D2E/DX2 ! ! D45 D(16,14,17,20) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176436 1.219083 -2.379471 2 1 0 -0.927191 0.180089 -2.322302 3 1 0 -2.236138 1.337103 -2.290011 4 6 0 -0.709343 1.785295 -3.733291 5 1 0 -1.195262 1.257728 -4.527304 6 1 0 0.350359 1.667275 -3.822750 7 6 0 -0.561000 1.887269 -1.373820 8 1 0 0.087484 2.632387 -1.785119 9 1 0 -1.296756 2.357000 -0.755019 10 1 0 0.012191 1.199986 -0.787310 11 6 0 -1.068070 3.280670 -3.815571 12 1 0 -0.743531 3.674077 -4.756212 13 1 0 -2.127772 3.398690 -3.726112 14 6 0 -0.368710 4.039972 -2.672786 15 1 0 -0.617956 5.078966 -2.729955 16 1 0 -0.693249 3.646564 -1.732145 17 6 0 0.973447 3.890494 -2.786090 18 1 0 1.430670 4.850808 -2.902899 19 1 0 1.355376 3.418407 -1.905089 20 1 0 1.193996 3.284247 -3.639743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.355200 1.987002 1.987002 2.366327 3.277662 8 H 1.987002 2.707748 2.707748 2.268892 3.324861 9 H 1.987002 2.707748 2.068533 3.089013 3.930500 10 H 1.987002 2.068533 2.707748 3.089013 3.930500 11 C 2.514809 3.444314 2.732978 1.540000 2.148263 12 H 3.444314 4.262112 3.710993 2.148263 2.468846 13 H 2.732978 3.710993 2.514809 2.148263 2.468846 14 C 2.948875 3.915793 3.307461 2.514809 3.444314 15 H 3.915793 4.925525 4.100439 3.444314 4.262112 16 H 2.558352 3.524126 2.832902 2.732978 3.710993 17 C 3.453082 4.194595 4.131263 2.856717 3.829697 18 H 4.501156 5.264239 5.115392 3.829697 4.737555 19 H 3.387054 3.983828 4.168809 3.205065 4.248564 20 H 3.387054 3.983828 4.168809 2.424523 3.256240 6 7 8 9 10 6 H 0.000000 7 C 2.622257 0.000000 8 H 2.269908 1.070000 0.000000 9 H 3.549603 1.070000 1.747303 0.000000 10 H 3.089760 1.070000 1.747303 1.747303 0.000000 11 C 2.148263 2.856717 2.424523 3.205065 3.829697 12 H 2.468846 3.829697 3.256240 4.248564 4.737555 13 H 3.024610 3.205065 3.043358 3.256240 4.248564 14 C 2.732978 2.521590 1.725503 2.715049 3.430106 15 H 3.710993 3.468325 2.715899 3.430778 4.383770 16 H 3.062243 1.800280 1.280979 1.726839 2.715899 17 C 2.530930 2.891703 1.835676 3.410378 3.486828 18 H 3.485410 3.884250 2.823999 4.274496 4.451551 19 H 2.784591 2.509806 1.496586 3.079456 2.823999 20 H 1.832980 3.188411 2.255863 3.922406 3.725209 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.468846 2.468846 1.070000 0.000000 16 H 2.148263 3.024610 2.468846 1.070000 1.747303 17 C 2.366327 2.622257 3.277662 1.355200 1.987002 18 H 3.089013 3.089760 3.930500 1.987002 2.068533 19 H 3.089013 3.549603 3.930500 1.987002 2.707748 20 H 2.268892 2.269908 3.324861 1.987002 2.707748 16 17 18 19 20 16 H 0.000000 17 C 1.987002 0.000000 18 H 2.707748 1.070000 0.000000 19 H 2.068533 1.070000 1.747303 0.000000 20 H 2.707748 1.070000 1.747303 1.747303 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.683660 -0.018546 0.009671 2 1 0 -2.501879 -0.133805 -0.670132 3 1 0 -2.051702 0.314518 0.957570 4 6 0 -0.693511 1.019641 -0.550127 5 1 0 -1.191813 1.958783 -0.670981 6 1 0 -0.325468 0.686577 -1.498026 7 6 0 -1.052539 -1.208010 0.162738 8 1 0 -0.032377 -1.112768 -0.145643 9 1 0 -1.088380 -1.501041 1.191207 10 1 0 -1.538557 -1.949364 -0.436495 11 6 0 0.484114 1.185527 0.428281 12 1 0 1.172074 1.906864 0.039330 13 1 0 0.116071 1.518591 1.376180 14 6 0 1.201296 -0.166137 0.602220 15 1 0 2.019516 -0.050878 1.282023 16 1 0 0.513336 -0.887474 0.991171 17 6 0 1.667438 -0.587976 -0.598334 18 1 0 2.731019 -0.694760 -0.550464 19 1 0 1.224839 -1.531356 -0.841316 20 1 0 1.414497 0.129124 -1.351121 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0176370 3.0260040 2.3856193 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.6094176680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -233.902797116 A.U. after 11 cycles Convg = 0.4626D-08 -V/T = 1.9934 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.14849 -11.14650 -11.13248 -11.12577 -11.12155 Alpha occ. eigenvalues -- -11.11133 -1.15409 -1.07571 -0.99268 -0.88778 Alpha occ. eigenvalues -- -0.80807 -0.78467 -0.69297 -0.66650 -0.63333 Alpha occ. eigenvalues -- -0.60054 -0.55886 -0.55178 -0.52244 -0.49498 Alpha occ. eigenvalues -- -0.48696 -0.47553 -0.44741 -0.42745 -0.39306 Alpha virt. eigenvalues -- 0.26411 0.27149 0.28297 0.30402 0.31537 Alpha virt. eigenvalues -- 0.33473 0.35993 0.36898 0.38218 0.38870 Alpha virt. eigenvalues -- 0.40869 0.41872 0.43644 0.45935 0.47724 Alpha virt. eigenvalues -- 0.49623 0.51592 0.55255 0.58990 0.86758 Alpha virt. eigenvalues -- 0.90383 0.92575 0.96438 0.97466 1.03417 Alpha virt. eigenvalues -- 1.04626 1.05861 1.08700 1.14565 1.16621 Alpha virt. eigenvalues -- 1.20338 1.23947 1.26135 1.27547 1.31100 Alpha virt. eigenvalues -- 1.32868 1.34081 1.35914 1.36309 1.38657 Alpha virt. eigenvalues -- 1.40009 1.40342 1.44219 1.45035 1.47240 Alpha virt. eigenvalues -- 1.49440 1.49998 1.51869 1.58940 1.67406 Alpha virt. eigenvalues -- 1.75632 1.97302 2.09662 2.42529 2.51802 Alpha virt. eigenvalues -- 2.65415 2.78455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.665202 0.414768 0.406319 0.267358 -0.042723 -0.049531 2 H 0.414768 0.499149 -0.019842 -0.039920 -0.001711 -0.001341 3 H 0.406319 -0.019842 0.517000 -0.044003 -0.001642 0.003234 4 C 0.267358 -0.039920 -0.044003 5.533613 0.397209 0.388416 5 H -0.042723 -0.001711 -0.001642 0.397209 0.494912 -0.023028 6 H -0.049531 -0.001341 0.003234 0.388416 -0.023028 0.515637 7 C 0.044691 -0.064670 -0.068186 -0.102938 0.005980 -0.001107 8 H -0.092607 0.005159 0.005980 -0.022699 0.000564 0.000281 9 H -0.064334 0.003725 -0.012447 0.006125 -0.000168 -0.000008 10 H -0.058816 -0.013059 0.003805 0.005211 -0.000133 0.000262 11 C -0.105396 0.003654 -0.002062 0.258574 -0.040445 -0.047468 12 H 0.004351 -0.000061 -0.000021 -0.044509 -0.002259 -0.001076 13 H -0.001886 -0.000022 0.002769 -0.044760 -0.001536 0.003165 14 C 0.017760 -0.000457 0.000275 -0.093213 0.003698 -0.002116 15 H -0.000399 0.000004 -0.000004 0.003280 -0.000023 -0.000088 16 H 0.003386 -0.000104 -0.000215 0.000000 -0.000198 0.000385 17 C 0.005860 -0.000055 -0.000150 -0.012128 -0.000006 -0.001010 18 H -0.000091 0.000000 0.000002 0.000259 0.000002 0.000166 19 H 0.000820 -0.000023 -0.000025 0.000288 0.000000 -0.000732 20 H 0.000295 -0.000019 0.000004 -0.002958 -0.000076 0.004458 7 8 9 10 11 12 1 C 0.044691 -0.092607 -0.064334 -0.058816 -0.105396 0.004351 2 H -0.064670 0.005159 0.003725 -0.013059 0.003654 -0.000061 3 H -0.068186 0.005980 -0.012447 0.003805 -0.002062 -0.000021 4 C -0.102938 -0.022699 0.006125 0.005211 0.258574 -0.044509 5 H 0.005980 0.000564 -0.000168 -0.000133 -0.040445 -0.002259 6 H -0.001107 0.000281 -0.000008 0.000262 -0.047468 -0.001076 7 C 5.774821 0.440683 0.401948 0.403600 0.002037 -0.000620 8 H 0.440683 0.690084 -0.036108 -0.034701 -0.000242 -0.000224 9 H 0.401948 -0.036108 0.528534 -0.020922 0.001841 -0.000018 10 H 0.403600 -0.034701 -0.020922 0.504763 -0.000108 0.000009 11 C 0.002037 -0.000242 0.001841 -0.000108 5.493718 0.397204 12 H -0.000620 -0.000224 -0.000018 0.000009 0.397204 0.507222 13 H 0.000720 0.000317 0.000037 -0.000018 0.390853 -0.022491 14 C -0.100643 -0.103987 -0.011911 0.003460 0.250247 -0.047708 15 H 0.002515 0.004815 -0.000006 -0.000032 -0.036318 -0.002335 16 H -0.067470 -0.058531 -0.002072 0.004682 -0.044808 0.003317 17 C -0.026636 -0.041764 0.002387 -0.000657 -0.117358 -0.002213 18 H 0.000680 0.001643 -0.000043 0.000007 0.004734 0.000022 19 H -0.012618 0.007747 0.000782 0.000037 0.006876 -0.000070 20 H 0.001007 -0.007064 -0.000042 0.000097 -0.021919 0.002520 13 14 15 16 17 18 1 C -0.001886 0.017760 -0.000399 0.003386 0.005860 -0.000091 2 H -0.000022 -0.000457 0.000004 -0.000104 -0.000055 0.000000 3 H 0.002769 0.000275 -0.000004 -0.000215 -0.000150 0.000002 4 C -0.044760 -0.093213 0.003280 0.000000 -0.012128 0.000259 5 H -0.001536 0.003698 -0.000023 -0.000198 -0.000006 0.000002 6 H 0.003165 -0.002116 -0.000088 0.000385 -0.001010 0.000166 7 C 0.000720 -0.100643 0.002515 -0.067470 -0.026636 0.000680 8 H 0.000317 -0.103987 0.004815 -0.058531 -0.041764 0.001643 9 H 0.000037 -0.011911 -0.000006 -0.002072 0.002387 -0.000043 10 H -0.000018 0.003460 -0.000032 0.004682 -0.000657 0.000007 11 C 0.390853 0.250247 -0.036318 -0.044808 -0.117358 0.004734 12 H -0.022491 -0.047708 -0.002335 0.003317 -0.002213 0.000022 13 H 0.509512 -0.045544 -0.001737 -0.001541 0.006223 -0.000107 14 C -0.045544 5.934461 0.415934 0.456695 0.057442 -0.055538 15 H -0.001737 0.415934 0.481031 -0.022121 -0.058131 -0.011458 16 H -0.001541 0.456695 -0.022121 0.535621 -0.071902 0.002707 17 C 0.006223 0.057442 -0.058131 -0.071902 5.679614 0.399187 18 H -0.000107 -0.055538 -0.011458 0.002707 0.399187 0.482950 19 H -0.000181 -0.073691 0.003318 -0.012240 0.402562 -0.021157 20 H 0.000603 -0.071935 0.003872 0.005584 0.400989 -0.020252 19 20 1 C 0.000820 0.000295 2 H -0.000023 -0.000019 3 H -0.000025 0.000004 4 C 0.000288 -0.002958 5 H 0.000000 -0.000076 6 H -0.000732 0.004458 7 C -0.012618 0.001007 8 H 0.007747 -0.007064 9 H 0.000782 -0.000042 10 H 0.000037 0.000097 11 C 0.006876 -0.021919 12 H -0.000070 0.002520 13 H -0.000181 0.000603 14 C -0.073691 -0.071935 15 H 0.003318 0.003872 16 H -0.012240 0.005584 17 C 0.402562 0.400989 18 H -0.021157 -0.020252 19 H 0.501883 -0.023147 20 H -0.023147 0.506993 Mulliken atomic charges: 1 1 C -0.415027 2 H 0.214822 3 H 0.209211 4 C -0.453206 5 H 0.211583 6 H 0.211500 7 C -0.633794 8 H 0.240653 9 H 0.202702 10 H 0.202513 11 C -0.393616 12 H 0.208963 13 H 0.205624 14 C -0.533229 15 H 0.217883 16 H 0.268822 17 C -0.622255 18 H 0.216287 19 H 0.219572 20 H 0.220991 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009006 4 C -0.030123 7 C 0.012075 11 C 0.020971 14 C -0.046524 17 C 0.034594 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 640.9107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0404 Y= -0.0192 Z= 0.0460 Tot= 0.0642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4395 YY= -42.8118 ZZ= -42.2164 XY= 0.1850 XZ= 0.0125 YZ= -0.1947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0498 YY= -0.3226 ZZ= 0.2728 XY= 0.1850 XZ= 0.0125 YZ= -0.1947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4771 YYY= 1.3037 ZZZ= 1.1335 XYY= 0.2940 XXY= -0.0902 XXZ= 0.4882 XZZ= -2.2473 YZZ= 0.0263 YYZ= -0.4065 XYZ= -1.1711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -460.3662 YYYY= -276.2565 ZZZZ= -138.2936 XXXY= 1.7779 XXXZ= 6.5970 YYYX= -2.0800 YYYZ= 0.0914 ZZZX= -1.2449 ZZZY= -0.0367 XXYY= -124.0726 XXZZ= -101.1879 YYZZ= -69.1364 XXYZ= 0.1854 YYXZ= 0.5278 ZZXY= 1.9722 N-N= 2.796094176680D+02 E-N=-1.103590275518D+03 KE= 2.354476702443D+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 -0.056782823 -0.064543979 -0.114768114 2 1 -0.007683110 -0.014538223 -0.009032254 3 1 -0.013980660 -0.008506508 -0.010764685 4 6 -0.024410214 -0.002726531 -0.002612792 5 1 -0.000951476 -0.005040751 -0.010940703 6 1 0.006590510 -0.008040481 -0.003080800 7 6 0.077362704 0.026681236 0.121099941 8 1 0.003583634 -0.064688435 0.043054813 9 1 0.003928730 0.007723148 0.018849003 10 1 0.008253930 -0.000718545 0.017678795 11 6 -0.006798630 -0.008419347 0.013970369 12 1 0.002231519 0.006916312 -0.009300697 13 1 -0.011920876 -0.000052377 -0.003760627 14 6 -0.149554864 0.059019267 -0.013483315 15 1 -0.013861206 0.010944638 -0.002730885 16 1 -0.025300933 0.053624352 -0.017611776 17 6 0.141283576 0.007273780 -0.013413987 18 1 0.018297215 0.003768568 -0.001700518 19 1 0.027752421 0.001283961 0.000670410 20 1 0.021960551 0.000039914 -0.002122176 ------------------------------------------------------------------- Cartesian Forces: Max 0.149554864 RMS 0.041429813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.334556394 RMS 0.072005555 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 1594 IAlg= 4 N= 54 NDim= 54 NE2= 577195 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03840 0.03840 0.04740 0.04740 0.04896 Eigenvalues --- 0.04896 0.05565 0.05565 0.07314 0.07314 Eigenvalues --- 0.07314 0.07314 0.07655 0.07655 0.08509 Eigenvalues --- 0.08509 0.11701 0.11701 0.12077 0.12077 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21957 0.21957 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-6.13225903D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.22684241 RMS(Int)= 0.01002066 Iteration 2 RMS(Cart)= 0.03721930 RMS(Int)= 0.00068900 Iteration 3 RMS(Cart)= 0.00056351 RMS(Int)= 0.00065332 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00065332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01184 0.00000 0.00458 0.00458 2.02659 R2 2.02201 0.01201 0.00000 0.00465 0.00465 2.02665 R3 2.91018 0.09727 0.00000 0.04129 0.04129 2.95147 R4 2.56096 0.17593 0.00000 0.05821 0.05821 2.61917 R5 2.02201 0.01104 0.00000 0.00427 0.00427 2.02628 R6 2.02201 0.00767 0.00000 0.00297 0.00297 2.02498 R7 2.91018 0.13220 0.00000 0.05611 0.05611 2.96629 R8 2.02201 -0.05943 0.00000 -0.02300 -0.02300 1.99901 R9 2.02201 0.01159 0.00000 0.00448 0.00448 2.02649 R10 2.02201 0.01457 0.00000 0.00564 0.00564 2.02765 R11 2.02201 0.01140 0.00000 0.00441 0.00441 2.02642 R12 2.02201 0.01149 0.00000 0.00444 0.00444 2.02645 R13 2.91018 0.03898 0.00000 0.01655 0.01655 2.92673 R14 2.02201 0.01400 0.00000 0.00542 0.00542 2.02743 R15 2.02201 -0.02752 0.00000 -0.01065 -0.01065 2.01136 R16 2.56096 0.20730 0.00000 0.06859 0.06859 2.62955 R17 2.02201 0.01139 0.00000 0.00441 0.00441 2.02641 R18 2.02201 0.00989 0.00000 0.00383 0.00383 2.02583 R19 2.02201 0.00620 0.00000 0.00240 0.00240 2.02440 A1 1.91063 0.02846 0.00000 0.01008 0.00913 1.91977 A2 1.91063 -0.05247 0.00000 -0.02407 -0.02336 1.88728 A3 1.91063 -0.09421 0.00000 -0.04529 -0.04486 1.86577 A4 1.91063 -0.08117 0.00000 -0.03758 -0.03875 1.87188 A5 1.91063 -0.01370 0.00000 -0.00162 -0.00147 1.90916 A6 1.91063 0.21309 0.00000 0.09848 0.09875 2.00939 A7 1.91063 -0.10503 0.00000 -0.05042 -0.04846 1.86217 A8 1.91063 -0.07110 0.00000 -0.02899 -0.03110 1.87953 A9 1.91063 0.30457 0.00000 0.14074 0.14119 2.05183 A10 1.91063 0.04498 0.00000 0.01656 0.01461 1.92524 A11 1.91063 -0.12861 0.00000 -0.06269 -0.06106 1.84958 A12 1.91063 -0.04481 0.00000 -0.01521 -0.01666 1.89397 A13 1.91063 0.02829 0.00000 0.01407 0.01399 1.92462 A14 1.91063 0.02191 0.00000 0.01115 0.01106 1.92169 A15 1.91063 0.00220 0.00000 0.00063 0.00063 1.91127 A16 1.91063 -0.00680 0.00000 -0.00244 -0.00260 1.90803 A17 1.91063 -0.02881 0.00000 -0.01489 -0.01487 1.89576 A18 1.91063 -0.01679 0.00000 -0.00852 -0.00852 1.90212 A19 1.91063 -0.09412 0.00000 -0.04289 -0.04179 1.86884 A20 1.91063 -0.09907 0.00000 -0.04415 -0.04501 1.86562 A21 1.91063 0.33456 0.00000 0.15454 0.15542 2.06605 A22 1.91063 0.05109 0.00000 0.01914 0.01661 1.92724 A23 1.91063 -0.11971 0.00000 -0.05624 -0.05564 1.85499 A24 1.91063 -0.07275 0.00000 -0.03039 -0.03064 1.88000 A25 1.91063 -0.02694 0.00000 -0.01394 -0.01391 1.89672 A26 1.91063 -0.00745 0.00000 -0.00263 -0.00288 1.90775 A27 1.91063 0.04592 0.00000 0.02167 0.02161 1.93224 A28 1.91063 -0.00759 0.00000 -0.00557 -0.00561 1.90502 A29 1.91063 -0.01600 0.00000 -0.00784 -0.00772 1.90291 A30 1.91063 0.01206 0.00000 0.00831 0.00821 1.91884 A31 1.91063 0.00991 0.00000 0.00478 0.00475 1.91538 A32 1.91063 0.02970 0.00000 0.01471 0.01464 1.92527 A33 1.91063 0.02248 0.00000 0.01114 0.01107 1.92170 A34 1.91063 -0.02187 0.00000 -0.01089 -0.01092 1.89971 A35 1.91063 -0.01859 0.00000 -0.00929 -0.00931 1.90132 A36 1.91063 -0.02163 0.00000 -0.01045 -0.01055 1.90008 D1 1.04720 -0.04608 0.00000 -0.02622 -0.02549 1.02171 D2 -1.04720 0.00669 0.00000 0.00213 0.00203 -1.04517 D3 -3.14159 -0.08141 0.00000 -0.04768 -0.04775 3.09384 D4 -1.04720 0.00090 0.00000 -0.00082 -0.00077 -1.04797 D5 3.14159 0.05367 0.00000 0.02753 0.02675 -3.11484 D6 1.04720 -0.03442 0.00000 -0.02228 -0.02303 1.02417 D7 3.14159 -0.06310 0.00000 -0.03612 -0.03527 3.10632 D8 1.04720 -0.01034 0.00000 -0.00778 -0.00775 1.03944 D9 -1.04720 -0.09843 0.00000 -0.05758 -0.05753 -1.10473 D10 2.09440 -0.00918 0.00000 -0.00635 -0.00674 2.08765 D11 -2.09440 0.01324 0.00000 0.00611 0.00580 -2.08859 D12 0.00000 0.00744 0.00000 0.00288 0.00254 0.00254 D13 -2.09440 -0.04040 0.00000 -0.02273 -0.02310 -2.11749 D14 0.00000 -0.01798 0.00000 -0.01027 -0.01055 -0.01055 D15 2.09440 -0.02378 0.00000 -0.01350 -0.01381 2.08058 D16 0.00000 -0.01771 0.00000 -0.00944 -0.00882 -0.00882 D17 2.09440 0.00471 0.00000 0.00301 0.00372 2.09812 D18 -2.09440 -0.00109 0.00000 -0.00021 0.00046 -2.09393 D19 3.14159 0.06557 0.00000 0.03803 0.03849 -3.10310 D20 -1.04720 0.00984 0.00000 0.00816 0.00961 -1.03758 D21 1.04720 0.06495 0.00000 0.03854 0.03929 1.08649 D22 -1.04720 0.04468 0.00000 0.02408 0.02291 -1.02428 D23 1.04720 -0.01105 0.00000 -0.00578 -0.00596 1.04124 D24 3.14159 0.04406 0.00000 0.02459 0.02372 -3.11788 D25 1.04720 -0.00642 0.00000 -0.00335 -0.00392 1.04328 D26 3.14159 -0.06215 0.00000 -0.03321 -0.03279 3.10880 D27 -1.04720 -0.00704 0.00000 -0.00283 -0.00312 -1.05031 D28 3.14159 -0.00021 0.00000 -0.00079 -0.00142 3.14017 D29 -1.04720 -0.03056 0.00000 -0.01775 -0.01831 -1.06551 D30 1.04720 0.00777 0.00000 0.00408 0.00352 1.05072 D31 1.04720 -0.01650 0.00000 -0.00846 -0.00776 1.03944 D32 3.14159 -0.04685 0.00000 -0.02542 -0.02465 3.11694 D33 -1.04720 -0.00852 0.00000 -0.00359 -0.00282 -1.05002 D34 -1.04720 0.03878 0.00000 0.02116 0.02095 -1.02625 D35 1.04720 0.00843 0.00000 0.00419 0.00405 1.05125 D36 3.14159 0.04676 0.00000 0.02603 0.02589 -3.11571 D37 2.09440 -0.01439 0.00000 -0.00833 -0.00840 2.08600 D38 -2.09440 -0.01692 0.00000 -0.00973 -0.00982 -2.10421 D39 0.00000 -0.01146 0.00000 -0.00670 -0.00674 -0.00674 D40 0.00000 0.00028 0.00000 0.00027 0.00027 0.00027 D41 2.09440 -0.00225 0.00000 -0.00113 -0.00115 2.09324 D42 -2.09440 0.00321 0.00000 0.00190 0.00192 -2.09248 D43 -2.09440 0.01199 0.00000 0.00681 0.00687 -2.08753 D44 0.00000 0.00946 0.00000 0.00540 0.00545 0.00545 D45 2.09440 0.01492 0.00000 0.00843 0.00852 2.10292 Item Value Threshold Converged? Maximum Force 0.334556 0.000450 NO RMS Force 0.072006 0.000300 NO Maximum Displacement 0.918659 0.001800 NO RMS Displacement 0.259099 0.001200 NO Predicted change in Energy=-2.220678D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242374 1.093778 -2.350488 2 1 0 -1.044458 0.042709 -2.429104 3 1 0 -2.298275 1.263036 -2.269289 4 6 0 -0.763637 1.778584 -3.670044 5 1 0 -1.304292 1.314773 -4.471488 6 1 0 0.286380 1.590629 -3.772027 7 6 0 -0.615343 1.536659 -1.196497 8 1 0 0.103123 2.276889 -1.430748 9 1 0 -1.338080 1.945772 -0.518071 10 1 0 -0.117016 0.713852 -0.721150 11 6 0 -1.010592 3.321605 -3.818506 12 1 0 -0.656976 3.605030 -4.790373 13 1 0 -2.069253 3.476150 -3.745756 14 6 0 -0.324500 4.277121 -2.811078 15 1 0 -0.596127 5.285995 -3.054875 16 1 0 -0.662404 4.052635 -1.827057 17 6 0 1.059680 4.151193 -2.877830 18 1 0 1.495998 5.090933 -3.154256 19 1 0 1.452587 3.853669 -1.925810 20 1 0 1.327670 3.415096 -3.608555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072425 0.000000 3 H 1.072459 1.756928 0.000000 4 C 1.561850 2.152221 2.140798 0.000000 5 H 2.133381 2.420123 2.416684 1.072260 0.000000 6 H 2.145862 2.443487 3.007654 1.071571 1.759426 7 C 1.386005 1.983771 2.014451 2.489770 3.354020 8 H 2.013961 2.702816 2.738204 2.452351 3.486056 9 H 2.023069 2.712915 2.110656 3.208250 4.003600 10 H 2.016313 2.056134 2.730609 3.201210 3.979417 11 C 2.678062 3.561284 2.880261 1.569694 2.130732 12 H 3.549946 4.291371 3.812435 2.145325 2.401246 13 H 2.882048 3.817368 2.670259 2.142917 2.404871 14 C 3.344893 4.312133 3.643354 2.678311 3.534468 15 H 4.299823 5.299493 4.438316 3.564887 4.275382 16 H 3.060258 4.072828 3.263970 2.928849 3.860172 17 C 3.863332 4.637714 4.470753 3.095378 4.021615 18 H 4.911413 5.697747 5.461910 4.042727 4.882224 19 H 3.880744 4.583880 4.571468 3.501426 4.530657 20 H 3.684613 4.288482 4.424078 2.656222 3.476094 6 7 8 9 10 6 H 0.000000 7 C 2.729354 0.000000 8 H 2.446656 1.057831 0.000000 9 H 3.654207 1.072373 1.737724 0.000000 10 H 3.199893 1.072984 1.730629 1.746386 0.000000 11 C 2.163464 3.196433 2.834287 3.590688 4.146380 12 H 2.446377 4.146786 3.691719 4.633531 5.020860 13 H 3.017431 3.517699 3.393628 3.646180 4.537594 14 C 2.917848 3.193993 2.467610 3.423509 4.136149 15 H 3.866375 4.184669 3.490194 4.259455 5.155609 16 H 3.277891 2.594215 1.973921 2.570769 3.559206 17 C 2.820297 3.531058 2.553833 4.022636 4.225067 18 H 3.754590 4.574215 3.581818 4.987335 5.261241 19 H 3.144823 3.190105 2.133629 3.661915 3.711241 20 H 2.107056 3.622409 2.745518 4.337767 4.209624 11 12 13 14 15 11 C 0.000000 12 H 1.072334 0.000000 13 H 1.072352 1.761351 0.000000 14 C 1.548757 2.116567 2.135262 0.000000 15 H 2.147962 2.416878 2.433712 1.072867 0.000000 16 H 2.149770 2.996935 2.448054 1.064364 1.741582 17 C 2.420561 2.627361 3.316504 1.391498 2.015147 18 H 3.139227 3.085463 3.958334 2.023431 2.103547 19 H 3.151610 3.566202 3.982221 2.030036 2.742913 20 H 2.349530 2.317669 3.400240 2.026998 2.740040 16 17 18 19 20 16 H 0.000000 17 C 2.019755 0.000000 18 H 2.738287 1.072332 0.000000 19 H 2.126623 1.072025 1.744072 0.000000 20 H 2.746012 1.071269 1.744463 1.743440 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.825903 0.158301 0.020411 2 1 0 -2.646978 0.237908 -0.664860 3 1 0 -2.104764 0.559649 0.975044 4 6 0 -0.651642 1.032224 -0.524331 5 1 0 -1.025659 2.033729 -0.607037 6 1 0 -0.385212 0.653725 -1.490777 7 6 0 -1.542039 -1.191726 0.154044 8 1 0 -0.550394 -1.390223 -0.156192 9 1 0 -1.661368 -1.494104 1.175960 10 1 0 -2.213365 -1.761433 -0.459184 11 6 0 0.648804 1.127578 0.349563 12 1 0 1.320669 1.792216 -0.157146 13 1 0 0.358524 1.539076 1.296318 14 6 0 1.447454 -0.170509 0.624834 15 1 0 2.299307 0.072124 1.230244 16 1 0 0.829558 -0.858858 1.151381 17 6 0 1.885198 -0.740916 -0.566503 18 1 0 2.956350 -0.790893 -0.572090 19 1 0 1.491723 -1.732645 -0.670859 20 1 0 1.560371 -0.149986 -1.398912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9929402 2.3481687 1.9193532 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8773302224 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.003258927 A.U. after 12 cycles Convg = 0.2171D-08 -V/T = 1.9968 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 -0.047486992 -0.021049639 -0.100640686 2 1 -0.010210663 -0.010710315 -0.014855044 3 1 -0.012274787 -0.007488455 -0.007069710 4 6 -0.004346056 0.009208039 0.013767100 5 1 0.001786482 -0.004873527 -0.010388600 6 1 0.008590166 -0.005995417 -0.005665821 7 6 0.044969978 0.028379759 0.087537138 8 1 0.014725094 0.008905112 0.009840065 9 1 0.003111777 0.006701296 0.014112773 10 1 0.007464645 0.000710907 0.013899048 11 6 -0.011278001 -0.008705529 0.016913057 12 1 -0.002480729 0.001961570 -0.011236549 13 1 -0.010612290 0.002598505 -0.006626123 14 6 -0.098351022 -0.004927905 -0.005175602 15 1 -0.014481444 0.005737512 -0.000178388 16 1 -0.014676528 0.005175632 0.009253696 17 6 0.099284002 -0.003419661 -0.001755786 18 1 0.015379695 0.003130690 -0.001827354 19 1 0.015458304 -0.002198700 0.003779635 20 1 0.015428371 -0.003139875 -0.003682850 ------------------------------------------------------------------- Cartesian Forces: Max 0.100640686 RMS 0.028048728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.150472667 RMS 0.022218497 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-01 DEPred=-2.22D-01 R= 4.52D-01 Trust test= 4.52D-01 RLast= 3.28D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.374 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.24524. Iteration 1 RMS(Cart)= 0.27249833 RMS(Int)= 0.01427943 Iteration 2 RMS(Cart)= 0.05902769 RMS(Int)= 0.00191942 Iteration 3 RMS(Cart)= 0.00152929 RMS(Int)= 0.00182211 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00182211 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02659 0.00970 0.00571 0.00000 0.00571 2.03230 R2 2.02665 0.01037 0.00579 0.00000 0.00579 2.03244 R3 2.95147 -0.00010 0.05142 0.00000 0.05142 3.00289 R4 2.61917 0.15047 0.07249 0.00000 0.07249 2.69166 R5 2.02628 0.00897 0.00532 0.00000 0.00532 2.03160 R6 2.02498 0.01001 0.00370 0.00000 0.00370 2.02867 R7 2.96629 -0.00268 0.06988 0.00000 0.06988 3.03617 R8 1.99901 0.01405 -0.02863 0.00000 -0.02863 1.97038 R9 2.02649 0.00939 0.00558 0.00000 0.00558 2.03208 R10 2.02765 0.00908 0.00702 0.00000 0.00702 2.03467 R11 2.02642 0.00988 0.00549 0.00000 0.00549 2.03191 R12 2.02645 0.01040 0.00553 0.00000 0.00553 2.03199 R13 2.92673 0.00848 0.02061 0.00000 0.02061 2.94733 R14 2.02743 0.00910 0.00675 0.00000 0.00675 2.03417 R15 2.01136 0.01212 -0.01326 0.00000 -0.01326 1.99809 R16 2.62955 0.14546 0.08542 0.00000 0.08542 2.71497 R17 2.02641 0.00947 0.00549 0.00000 0.00549 2.03190 R18 2.02583 0.00963 0.00477 0.00000 0.00477 2.03060 R19 2.02440 0.00853 0.00299 0.00000 0.00299 2.02739 A1 1.91977 -0.00420 0.01137 0.00000 0.00877 1.92854 A2 1.88728 -0.00995 -0.02908 0.00000 -0.02710 1.86017 A3 1.86577 0.00563 -0.05586 0.00000 -0.05450 1.81128 A4 1.87188 -0.00662 -0.04826 0.00000 -0.05142 1.82046 A5 1.90916 0.00476 -0.00183 0.00000 -0.00165 1.90751 A6 2.00939 0.00976 0.12297 0.00000 0.12348 2.13287 A7 1.86217 0.00126 -0.06034 0.00000 -0.05459 1.80758 A8 1.87953 0.00023 -0.03873 0.00000 -0.04465 1.83488 A9 2.05183 0.00077 0.17582 0.00000 0.17648 2.22830 A10 1.92524 -0.00342 0.01819 0.00000 0.01265 1.93789 A11 1.84958 -0.00371 -0.07603 0.00000 -0.07104 1.77854 A12 1.89397 0.00437 -0.02074 0.00000 -0.02513 1.86885 A13 1.92462 0.01376 0.01742 0.00000 0.01720 1.94182 A14 1.92169 0.01279 0.01377 0.00000 0.01353 1.93523 A15 1.91127 0.01250 0.00079 0.00000 0.00081 1.91207 A16 1.90803 -0.01291 -0.00324 0.00000 -0.00369 1.90434 A17 1.89576 -0.01379 -0.01852 0.00000 -0.01848 1.87727 A18 1.90212 -0.01306 -0.01061 0.00000 -0.01060 1.89151 A19 1.86884 -0.00265 -0.05204 0.00000 -0.04906 1.81979 A20 1.86562 -0.00259 -0.05605 0.00000 -0.05851 1.80711 A21 2.06605 0.00771 0.19353 0.00000 0.19530 2.26135 A22 1.92724 -0.00241 0.02068 0.00000 0.01374 1.94098 A23 1.85499 -0.00123 -0.06929 0.00000 -0.06746 1.78753 A24 1.88000 0.00067 -0.03815 0.00000 -0.03920 1.84079 A25 1.89672 -0.01241 -0.01732 0.00000 -0.01724 1.87948 A26 1.90775 -0.00832 -0.00359 0.00000 -0.00430 1.90345 A27 1.93224 0.02144 0.02691 0.00000 0.02675 1.95899 A28 1.90502 -0.00141 -0.00698 0.00000 -0.00711 1.89791 A29 1.90291 0.00001 -0.00961 0.00000 -0.00927 1.89365 A30 1.91884 0.00031 0.01023 0.00000 0.00996 1.92881 A31 1.91538 0.01209 0.00591 0.00000 0.00583 1.92121 A32 1.92527 0.01265 0.01823 0.00000 0.01803 1.94330 A33 1.92170 0.01412 0.01379 0.00000 0.01361 1.93531 A34 1.89971 -0.01301 -0.01360 0.00000 -0.01370 1.88601 A35 1.90132 -0.01349 -0.01159 0.00000 -0.01165 1.88968 A36 1.90008 -0.01320 -0.01314 0.00000 -0.01342 1.88666 D1 1.02171 -0.00918 -0.03174 0.00000 -0.02976 0.99195 D2 -1.04517 -0.00595 0.00253 0.00000 0.00211 -1.04306 D3 3.09384 -0.01253 -0.05946 0.00000 -0.05943 3.03441 D4 -1.04797 0.00466 -0.00096 0.00000 -0.00097 -1.04893 D5 -3.11484 0.00788 0.03331 0.00000 0.03090 -3.08394 D6 1.02417 0.00131 -0.02868 0.00000 -0.03064 0.99353 D7 3.10632 -0.00294 -0.04392 0.00000 -0.04154 3.06477 D8 1.03944 0.00029 -0.00966 0.00000 -0.00968 1.02977 D9 -1.10473 -0.00629 -0.07164 0.00000 -0.07122 -1.17595 D10 2.08765 -0.00263 -0.00840 0.00000 -0.00942 2.07824 D11 -2.08859 -0.00156 0.00723 0.00000 0.00645 -2.08214 D12 0.00254 -0.00193 0.00316 0.00000 0.00228 0.00482 D13 -2.11749 -0.00183 -0.02876 0.00000 -0.02983 -2.14732 D14 -0.01055 -0.00076 -0.01314 0.00000 -0.01396 -0.02451 D15 2.08058 -0.00113 -0.01720 0.00000 -0.01813 2.06245 D16 -0.00882 -0.00013 -0.01099 0.00000 -0.00928 -0.01810 D17 2.09812 0.00094 0.00464 0.00000 0.00659 2.10471 D18 -2.09393 0.00057 0.00057 0.00000 0.00242 -2.09152 D19 -3.10310 0.00490 0.04793 0.00000 0.04915 -3.05396 D20 -1.03758 -0.00058 0.01197 0.00000 0.01582 -1.02176 D21 1.08649 0.00350 0.04893 0.00000 0.05075 1.13724 D22 -1.02428 0.00419 0.02853 0.00000 0.02546 -0.99882 D23 1.04124 -0.00130 -0.00742 0.00000 -0.00786 1.03337 D24 -3.11788 0.00279 0.02953 0.00000 0.02706 -3.09081 D25 1.04328 0.00040 -0.00488 0.00000 -0.00626 1.03702 D26 3.10880 -0.00508 -0.04084 0.00000 -0.03959 3.06921 D27 -1.05031 -0.00099 -0.00388 0.00000 -0.00466 -1.05497 D28 3.14017 0.00618 -0.00177 0.00000 -0.00345 3.13672 D29 -1.06551 -0.00765 -0.02280 0.00000 -0.02428 -1.08979 D30 1.05072 0.00100 0.00439 0.00000 0.00290 1.05362 D31 1.03944 0.00559 -0.00967 0.00000 -0.00784 1.03160 D32 3.11694 -0.00825 -0.03070 0.00000 -0.02866 3.08828 D33 -1.05002 0.00040 -0.00351 0.00000 -0.00148 -1.05150 D34 -1.02625 0.00869 0.02608 0.00000 0.02553 -1.00072 D35 1.05125 -0.00514 0.00505 0.00000 0.00470 1.05595 D36 -3.11571 0.00350 0.03224 0.00000 0.03188 -3.08382 D37 2.08600 -0.00177 -0.01046 0.00000 -0.01064 2.07536 D38 -2.10421 -0.00226 -0.01222 0.00000 -0.01245 -2.11666 D39 -0.00674 -0.00154 -0.00840 0.00000 -0.00851 -0.01525 D40 0.00027 0.00042 0.00033 0.00000 0.00031 0.00057 D41 2.09324 -0.00007 -0.00144 0.00000 -0.00150 2.09174 D42 -2.09248 0.00065 0.00239 0.00000 0.00243 -2.09004 D43 -2.08753 0.00194 0.00855 0.00000 0.00873 -2.07879 D44 0.00545 0.00145 0.00679 0.00000 0.00693 0.01238 D45 2.10292 0.00217 0.01061 0.00000 0.01086 2.11378 Item Value Threshold Converged? Maximum Force 0.150473 0.000450 NO RMS Force 0.022218 0.000300 NO Maximum Displacement 1.091215 0.001800 NO RMS Displacement 0.324568 0.001200 NO Predicted change in Energy=-1.263551D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313945 0.953461 -2.292571 2 1 0 -1.164849 -0.083062 -2.537467 3 1 0 -2.363790 1.177861 -2.227659 4 6 0 -0.809839 1.792243 -3.544541 5 1 0 -1.395972 1.406517 -4.359064 6 1 0 0.225479 1.531930 -3.657740 7 6 0 -0.723857 1.085622 -1.002943 8 1 0 0.061985 1.770810 -1.015190 9 1 0 -1.453398 1.399547 -0.277993 10 1 0 -0.322376 0.136406 -0.691358 11 6 0 -0.925517 3.378098 -3.774925 12 1 0 -0.551718 3.528998 -4.771742 13 1 0 -1.983489 3.563376 -3.723981 14 6 0 -0.259919 4.547676 -2.986504 15 1 0 -0.573831 5.470409 -3.443385 16 1 0 -0.603365 4.529567 -1.986656 17 6 0 1.174783 4.483840 -3.027231 18 1 0 1.570258 5.365544 -3.498747 19 1 0 1.591582 4.419159 -2.038925 20 1 0 1.503890 3.628106 -3.584378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075446 0.000000 3 H 1.075521 1.767306 0.000000 4 C 1.589058 2.158009 2.127535 0.000000 5 H 2.117163 2.364420 2.351986 1.075074 0.000000 6 H 2.137320 2.407535 2.979062 1.073527 1.771069 7 C 1.424364 1.978651 2.048858 2.639399 3.437770 8 H 2.047668 2.694307 2.775978 2.675472 3.666039 9 H 2.068083 2.717832 2.163136 3.352419 4.081481 10 H 2.052967 2.041089 2.759026 3.334677 4.027140 11 C 2.868295 3.683506 3.050197 1.606671 2.109426 12 H 3.655225 4.291258 3.909451 2.142187 2.321206 13 H 3.051046 3.921033 2.841529 2.132267 2.323908 14 C 3.809317 4.739649 4.044474 2.864651 3.611290 15 H 4.719636 5.657829 4.807068 3.687117 4.246128 16 H 3.658831 4.679210 3.793561 3.156355 4.001248 17 C 4.381446 5.154643 4.908188 3.383936 4.225219 18 H 5.407399 6.171886 5.884648 4.293651 5.021211 19 H 4.529623 5.302495 5.117285 3.864504 4.835756 20 H 4.094226 4.689452 4.775284 2.953866 3.734274 6 7 8 9 10 6 H 0.000000 7 C 2.854536 0.000000 8 H 2.658357 1.042679 0.000000 9 H 3.776088 1.075328 1.725596 0.000000 10 H 3.323711 1.076700 1.709934 1.745167 0.000000 11 C 2.178728 3.602777 3.342854 4.052389 4.514503 12 H 2.415226 4.494838 4.192796 5.053847 5.311480 13 H 3.001782 3.889728 3.838594 4.103411 4.868288 14 C 3.127441 4.016911 3.420627 4.321012 4.973017 15 H 4.024482 5.020421 4.470730 5.231182 6.007368 16 H 3.530627 3.583708 2.999529 3.665939 4.588749 17 C 3.164252 4.387534 3.556284 4.896785 5.157321 18 H 4.065747 5.459829 4.622235 5.936740 6.229557 19 H 3.580906 4.188912 3.225129 4.635822 4.880691 20 H 2.456353 4.253338 3.482724 4.964294 4.888433 11 12 13 14 15 11 C 0.000000 12 H 1.075239 0.000000 13 H 1.075281 1.774529 0.000000 14 C 1.559660 2.076036 2.117407 0.000000 15 H 2.147409 2.352466 2.388020 1.076438 0.000000 16 H 2.151178 2.959815 2.420033 1.057345 1.734392 17 C 2.488568 2.633600 3.362647 1.436698 2.050404 18 H 3.202360 3.081590 3.990947 2.069021 2.147367 19 H 3.230060 3.585304 4.043873 2.083861 2.786871 20 H 2.449659 2.375959 3.490772 2.077037 2.780447 16 17 18 19 20 16 H 0.000000 17 C 2.060751 0.000000 18 H 2.776673 1.075235 0.000000 19 H 2.198343 1.074548 1.739879 0.000000 20 H 2.793899 1.072849 1.740812 1.738355 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.986723 0.277396 0.013693 2 1 0 -2.749616 0.528170 -0.701632 3 1 0 -2.186660 0.750102 0.958849 4 6 0 -0.646457 0.964355 -0.493142 5 1 0 -0.907918 2.004658 -0.565207 6 1 0 -0.466180 0.544205 -1.464448 7 6 0 -2.108366 -1.134354 0.158526 8 1 0 -1.230120 -1.620401 -0.123650 9 1 0 -2.345059 -1.396450 1.174210 10 1 0 -2.898239 -1.495182 -0.478017 11 6 0 0.769793 1.030213 0.262696 12 1 0 1.378061 1.653308 -0.368099 13 1 0 0.537815 1.523615 1.189502 14 6 0 1.749407 -0.123465 0.639425 15 1 0 2.597565 0.316502 1.135182 16 1 0 1.266216 -0.780948 1.311898 17 6 0 2.216997 -0.838740 -0.515496 18 1 0 3.286231 -0.755941 -0.593051 19 1 0 1.967040 -1.882171 -0.456962 20 1 0 1.782955 -0.441895 -1.412784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2676231 1.7365410 1.4984894 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.3556133061 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.004875708 A.U. after 11 cycles Convg = 0.5417D-08 -V/T = 1.9987 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 -0.040532825 0.011760850 -0.074383186 2 1 -0.012006848 -0.003877038 -0.021008767 3 1 -0.010500347 -0.008858519 -0.002934408 4 6 0.020753462 0.009255338 0.022524677 5 1 0.004568764 -0.004807063 -0.008831879 6 1 0.008128686 -0.005305213 -0.010019310 7 6 0.020237018 0.003583589 0.060175398 8 1 0.026416028 0.023110351 0.007645854 9 1 0.001313593 0.002871692 0.009772446 10 1 0.003701244 -0.001759161 0.009855391 11 6 -0.019897286 -0.004442351 0.013498345 12 1 -0.007686400 -0.004458522 -0.012094917 13 1 -0.008717007 0.004790899 -0.010575913 14 6 -0.053194561 -0.023932031 0.000145858 15 1 -0.012753904 0.001189994 -0.001598095 16 1 -0.011322015 0.003564339 0.018495307 17 6 0.062670901 0.000342339 0.000469431 18 1 0.010575991 0.002942218 -0.002227998 19 1 0.008763885 -0.001005336 0.004615103 20 1 0.009481622 -0.004966376 -0.003523339 ------------------------------------------------------------------- Cartesian Forces: Max 0.074383186 RMS 0.020153977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103162113 RMS 0.018109274 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.02202 0.02426 Eigenvalues --- 0.02681 0.02686 0.03784 0.04496 0.04548 Eigenvalues --- 0.04595 0.05503 0.05614 0.07052 0.07064 Eigenvalues --- 0.07162 0.07240 0.08871 0.10241 0.10571 Eigenvalues --- 0.10866 0.12378 0.13410 0.13697 0.13815 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.21537 0.22119 0.22398 0.27382 Eigenvalues --- 0.28381 0.28519 0.30260 0.37184 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38488 0.53885 0.54737 RFO step: Lambda=-7.39716780D-02 EMin= 2.36775742D-03 Quartic linear search produced a step of -0.52700. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.24375726 RMS(Int)= 0.01062632 Iteration 2 RMS(Cart)= 0.04373789 RMS(Int)= 0.00070156 Iteration 3 RMS(Cart)= 0.00065509 RMS(Int)= 0.00063749 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00063749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00686 -0.00301 0.01338 0.01037 2.04267 R2 2.03244 0.00822 -0.00305 0.01506 0.01201 2.04445 R3 3.00289 -0.01913 -0.02710 -0.02358 -0.05068 2.95221 R4 2.69166 0.10316 -0.03820 0.15058 0.11238 2.80404 R5 2.03160 0.00593 -0.00280 0.01202 0.00922 2.04081 R6 2.02867 0.01018 -0.00195 0.01651 0.01456 2.04323 R7 3.03617 -0.02508 -0.03682 -0.03366 -0.07049 2.96568 R8 1.97038 0.03501 0.01509 0.04210 0.05719 2.02757 R9 2.03208 0.00654 -0.00294 0.01286 0.00991 2.04199 R10 2.03467 0.00578 -0.00370 0.01191 0.00821 2.04288 R11 2.03191 0.00791 -0.00289 0.01442 0.01153 2.04344 R12 2.03199 0.00890 -0.00292 0.01567 0.01275 2.04474 R13 2.94733 -0.00205 -0.01086 0.00500 -0.00586 2.94147 R14 2.03417 0.00542 -0.00356 0.01163 0.00808 2.04225 R15 1.99809 0.02111 0.00699 0.02817 0.03516 2.03325 R16 2.71497 0.09150 -0.04501 0.14026 0.09524 2.81021 R17 2.03190 0.00728 -0.00289 0.01356 0.01066 2.04256 R18 2.03060 0.00770 -0.00251 0.01407 0.01156 2.04216 R19 2.02739 0.00870 -0.00157 0.01410 0.01252 2.03991 A1 1.92854 -0.01086 -0.00462 -0.03306 -0.03855 1.89000 A2 1.86017 -0.00483 0.01428 -0.03157 -0.01495 1.84522 A3 1.81128 0.02629 0.02872 0.06785 0.09513 1.90640 A4 1.82046 0.01320 0.02710 0.00737 0.03579 1.85625 A5 1.90751 0.00920 0.00087 0.02349 0.02354 1.93105 A6 2.13287 -0.03410 -0.06507 -0.03982 -0.10397 2.02889 A7 1.80758 0.01351 0.02877 0.02735 0.05635 1.86394 A8 1.83488 0.01694 0.02353 0.02520 0.04899 1.88387 A9 2.22830 -0.04667 -0.09300 -0.07399 -0.16607 2.06224 A10 1.93789 -0.01000 -0.00667 -0.02066 -0.02854 1.90935 A11 1.77854 0.01209 0.03744 0.01732 0.05561 1.83414 A12 1.86885 0.01385 0.01324 0.02338 0.03709 1.90594 A13 1.94182 0.00703 -0.00906 0.02993 0.02063 1.96246 A14 1.93523 0.00692 -0.00713 0.02815 0.02085 1.95608 A15 1.91207 0.00982 -0.00043 0.03560 0.03469 1.94676 A16 1.90434 -0.00874 0.00194 -0.03523 -0.03322 1.87113 A17 1.87727 -0.00745 0.00974 -0.02964 -0.02041 1.85687 A18 1.89151 -0.00848 0.00559 -0.03236 -0.02717 1.86435 A19 1.81979 0.00755 0.02585 0.00572 0.03295 1.85274 A20 1.80711 0.01798 0.03083 0.02438 0.05615 1.86326 A21 2.26135 -0.05127 -0.10292 -0.07263 -0.17463 2.08672 A22 1.94098 -0.01103 -0.00724 -0.02235 -0.03066 1.91032 A23 1.78753 0.02197 0.03555 0.03894 0.07393 1.86146 A24 1.84079 0.01438 0.02066 0.02348 0.04431 1.88510 A25 1.87948 -0.00916 0.00909 -0.03611 -0.02757 1.85192 A26 1.90345 -0.00207 0.00226 -0.01653 -0.01430 1.88915 A27 1.95899 0.00797 -0.01409 0.03799 0.02393 1.98292 A28 1.89791 -0.00156 0.00375 -0.01748 -0.01418 1.88373 A29 1.89365 0.00555 0.00488 0.02222 0.02721 1.92086 A30 1.92881 -0.00115 -0.00525 0.00740 0.00236 1.93117 A31 1.92121 0.00923 -0.00307 0.03264 0.02927 1.95048 A32 1.94330 0.00534 -0.00950 0.02538 0.01573 1.95903 A33 1.93531 0.00672 -0.00717 0.03053 0.02315 1.95846 A34 1.88601 -0.00737 0.00722 -0.03029 -0.02328 1.86273 A35 1.88968 -0.00803 0.00614 -0.03222 -0.02641 1.86327 A36 1.88666 -0.00688 0.00707 -0.03017 -0.02315 1.86351 D1 0.99195 -0.00490 0.01568 -0.02965 -0.01440 0.97755 D2 -1.04306 -0.00637 -0.00111 -0.02845 -0.03084 -1.07390 D3 3.03441 -0.00529 0.03132 -0.02703 0.00319 3.03760 D4 -1.04893 0.00338 0.00051 0.01814 0.01963 -1.02931 D5 -3.08394 0.00192 -0.01628 0.01933 0.00319 -3.08075 D6 0.99353 0.00299 0.01615 0.02076 0.03721 1.03074 D7 3.06477 0.00338 0.02189 0.00791 0.03076 3.09554 D8 1.02977 0.00192 0.00510 0.00910 0.01433 1.04409 D9 -1.17595 0.00300 0.03753 0.01052 0.04835 -1.12760 D10 2.07824 -0.00294 0.00496 -0.00406 -0.00031 2.07793 D11 -2.08214 -0.00445 -0.00340 -0.00890 -0.01379 -2.09593 D12 0.00482 -0.00434 -0.00120 -0.00862 -0.01122 -0.00640 D13 -2.14732 0.00259 0.01572 0.00427 0.02098 -2.12634 D14 -0.02451 0.00107 0.00736 -0.00057 0.00751 -0.01701 D15 2.06245 0.00118 0.00956 -0.00030 0.01007 2.07252 D16 -0.01810 0.00282 0.00489 0.00530 0.01087 -0.00724 D17 2.10471 0.00130 -0.00347 0.00045 -0.00261 2.10210 D18 -2.09152 0.00141 -0.00127 0.00073 -0.00005 -2.09156 D19 -3.05396 0.00055 -0.02590 0.00056 -0.02504 -3.07900 D20 -1.02176 -0.00139 -0.00834 -0.01203 -0.02044 -1.04220 D21 1.13724 -0.00150 -0.02674 -0.00866 -0.03589 1.10134 D22 -0.99882 0.00153 -0.01342 0.00870 -0.00444 -1.00326 D23 1.03337 -0.00042 0.00414 -0.00389 0.00016 1.03353 D24 -3.09081 -0.00053 -0.01426 -0.00052 -0.01529 -3.10611 D25 1.03702 0.00120 0.00330 0.00254 0.00642 1.04344 D26 3.06921 -0.00074 0.02086 -0.01005 0.01102 3.08024 D27 -1.05497 -0.00085 0.00246 -0.00668 -0.00443 -1.05940 D28 3.13672 0.00355 0.00182 0.02640 0.02761 -3.11886 D29 -1.08979 -0.00455 0.01279 -0.02356 -0.01096 -1.10074 D30 1.05362 -0.00211 -0.00153 -0.00023 -0.00206 1.05156 D31 1.03160 0.00648 0.00413 0.02949 0.03426 1.06586 D32 3.08828 -0.00161 0.01510 -0.02047 -0.00430 3.08398 D33 -1.05150 0.00083 0.00078 0.00286 0.00459 -1.04691 D34 -1.00072 0.00397 -0.01345 0.02890 0.01468 -0.98604 D35 1.05595 -0.00412 -0.00248 -0.02106 -0.02388 1.03208 D36 -3.08382 -0.00168 -0.01680 0.00227 -0.01499 -3.09881 D37 2.07536 -0.00157 0.00561 -0.00479 0.00101 2.07637 D38 -2.11666 -0.00126 0.00656 -0.00483 0.00193 -2.11472 D39 -0.01525 -0.00183 0.00448 -0.00532 -0.00075 -0.01600 D40 0.00057 0.00133 -0.00016 0.00242 0.00214 0.00271 D41 2.09174 0.00164 0.00079 0.00238 0.00306 2.09480 D42 -2.09004 0.00106 -0.00128 0.00189 0.00038 -2.08966 D43 -2.07879 0.00050 -0.00460 0.00571 0.00113 -2.07766 D44 0.01238 0.00081 -0.00365 0.00568 0.00205 0.01443 D45 2.11378 0.00023 -0.00572 0.00518 -0.00063 2.11315 Item Value Threshold Converged? Maximum Force 0.103162 0.000450 NO RMS Force 0.018109 0.000300 NO Maximum Displacement 0.975922 0.001800 NO RMS Displacement 0.282340 0.001200 NO Predicted change in Energy=-3.948341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282771 1.068142 -2.377421 2 1 0 -1.120931 0.010933 -2.534046 3 1 0 -2.348543 1.242535 -2.312793 4 6 0 -0.801011 1.768896 -3.687937 5 1 0 -1.353232 1.322517 -4.501628 6 1 0 0.252341 1.557950 -3.810475 7 6 0 -0.607490 1.485446 -1.123783 8 1 0 0.147313 2.228962 -1.293088 9 1 0 -1.302832 1.893825 -0.404500 10 1 0 -0.113149 0.652842 -0.643100 11 6 0 -1.038284 3.313519 -3.832057 12 1 0 -0.695115 3.579505 -4.822402 13 1 0 -2.106527 3.472541 -3.766045 14 6 0 -0.343851 4.292851 -2.841324 15 1 0 -0.671728 5.284116 -3.120303 16 1 0 -0.712690 4.088309 -1.851483 17 6 0 1.141068 4.218984 -2.873277 18 1 0 1.582931 5.161904 -3.163030 19 1 0 1.558739 3.962706 -1.910099 20 1 0 1.497875 3.479622 -3.574206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080932 0.000000 3 H 1.081878 1.752948 0.000000 4 C 1.562242 2.127028 2.136102 0.000000 5 H 2.140543 2.376046 2.405834 1.079951 0.000000 6 H 2.156415 2.430722 3.017803 1.081233 1.763798 7 C 1.483832 2.103961 2.122267 2.587022 3.463021 8 H 2.137387 2.840435 2.870912 2.616540 3.656228 9 H 2.138825 2.848391 2.271403 3.323911 4.137075 10 H 2.132688 2.236816 2.851771 3.315081 4.107859 11 C 2.686532 3.549470 2.883386 1.569372 2.124054 12 H 3.553902 4.260587 3.807019 2.139283 2.372764 13 H 2.896202 3.804202 2.672722 2.147761 2.393980 14 C 3.390505 4.362694 3.688165 2.701129 3.549414 15 H 4.324313 5.324654 4.449512 3.563102 4.250502 16 H 3.118175 4.154221 3.314702 2.959736 3.883705 17 C 4.006079 4.789510 4.620690 3.230832 4.154826 18 H 5.058489 5.851409 5.616123 4.179858 5.015355 19 H 4.083022 4.815231 4.777902 3.679937 4.708099 20 H 3.870338 4.468991 4.625002 2.867820 3.693511 6 7 8 9 10 6 H 0.000000 7 C 2.821858 0.000000 8 H 2.607398 1.072944 0.000000 9 H 3.759261 1.080575 1.733444 0.000000 10 H 3.314373 1.081045 1.724668 1.735602 0.000000 11 C 2.179037 3.295783 3.004707 3.719363 4.254941 12 H 2.451194 4.251182 3.871654 4.767462 5.135232 13 H 3.038403 3.630043 3.569566 3.799771 4.655861 14 C 2.962158 3.301663 2.626388 3.551491 4.258530 15 H 3.900584 4.291866 3.652877 4.389528 5.281784 16 H 3.342402 2.704721 2.123343 2.694029 3.690810 17 C 2.957918 3.686518 2.728503 4.180176 4.389091 18 H 3.895913 4.740550 3.762955 5.159211 5.436761 19 H 3.331810 3.383439 2.319201 3.838709 3.918635 20 H 2.302173 3.796560 2.931154 4.517272 4.379208 11 12 13 14 15 11 C 0.000000 12 H 1.081341 0.000000 13 H 1.082030 1.766186 0.000000 14 C 1.556560 2.134694 2.152915 0.000000 15 H 2.127019 2.409022 2.399465 1.080712 0.000000 16 H 2.151507 3.014225 2.446936 1.075949 1.744000 17 C 2.547293 2.753105 3.449795 1.487098 2.117016 18 H 3.276414 3.232181 4.102398 2.138044 2.258373 19 H 3.295436 3.702460 4.137508 2.143834 2.861067 20 H 2.554638 2.525307 3.609510 2.142524 2.858217 16 17 18 19 20 16 H 0.000000 17 C 2.120744 0.000000 18 H 2.853530 1.080878 0.000000 19 H 2.275654 1.080667 1.734502 0.000000 20 H 2.867903 1.079476 1.733890 1.733876 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.856110 0.179683 0.001235 2 1 0 -2.666800 0.313988 -0.701018 3 1 0 -2.145302 0.626550 0.943115 4 6 0 -0.673005 1.039098 -0.548554 5 1 0 -1.043128 2.048094 -0.654528 6 1 0 -0.403672 0.651376 -1.521280 7 6 0 -1.590842 -1.270473 0.169875 8 1 0 -0.595122 -1.541565 -0.123825 9 1 0 -1.720471 -1.590649 1.193752 10 1 0 -2.260103 -1.869052 -0.432164 11 6 0 0.619873 1.168538 0.331582 12 1 0 1.276181 1.847056 -0.195837 13 1 0 0.315916 1.616499 1.268454 14 6 0 1.458727 -0.102012 0.655474 15 1 0 2.273251 0.228685 1.284066 16 1 0 0.845894 -0.772085 1.232625 17 6 0 1.991951 -0.787449 -0.551717 18 1 0 3.072442 -0.816389 -0.551516 19 1 0 1.653408 -1.811174 -0.623936 20 1 0 1.693950 -0.295645 -1.465277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6518420 2.2274497 1.8026809 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.9252323569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.045006675 A.U. after 11 cycles Convg = 0.6384D-08 -V/T = 2.0003 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 -0.016396965 0.001266413 -0.039015305 2 1 -0.004886000 -0.003347076 -0.001435607 3 1 -0.003372516 -0.003908796 0.001263450 4 6 0.003870853 0.010708075 0.012540628 5 1 0.003050420 -0.004208702 -0.004630558 6 1 0.002255936 -0.002026173 -0.003959810 7 6 0.017533273 0.007670194 0.031347406 8 1 0.004466099 0.002633327 -0.000359859 9 1 -0.001407468 0.001924113 0.002358440 10 1 0.000740591 -0.002480580 0.002203442 11 6 -0.000247926 -0.008546063 0.008413274 12 1 -0.003846313 0.001445091 -0.004926520 13 1 -0.002750431 0.002901373 -0.003807283 14 6 -0.033601730 -0.010317350 -0.004209928 15 1 -0.002617582 0.002709082 0.001820073 16 1 -0.003418337 0.003914720 0.003580589 17 6 0.035443212 0.000264730 -0.000528745 18 1 0.001757981 0.002431316 -0.000721246 19 1 0.001823005 -0.000705673 0.002565825 20 1 0.001603898 -0.002328020 -0.002498265 ------------------------------------------------------------------- Cartesian Forces: Max 0.039015305 RMS 0.010355221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042483961 RMS 0.006267871 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.01D-02 DEPred=-3.95D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2142D+00 Trust test= 1.02D+00 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00243 0.02681 0.02684 Eigenvalues --- 0.02945 0.03209 0.04203 0.04389 0.04694 Eigenvalues --- 0.04733 0.05604 0.05757 0.06878 0.06890 Eigenvalues --- 0.06932 0.06967 0.09060 0.09107 0.09296 Eigenvalues --- 0.09831 0.12565 0.12760 0.12870 0.13029 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.17678 0.21562 0.22153 0.22442 0.27449 Eigenvalues --- 0.28306 0.28542 0.29317 0.37197 0.37222 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37464 0.38660 0.53892 0.61999 RFO step: Lambda=-8.96458752D-03 EMin= 2.36783663D-03 Quartic linear search produced a step of 0.19554. Iteration 1 RMS(Cart)= 0.07381931 RMS(Int)= 0.00352799 Iteration 2 RMS(Cart)= 0.00741606 RMS(Int)= 0.00020976 Iteration 3 RMS(Cart)= 0.00003103 RMS(Int)= 0.00020930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04267 0.00275 0.00203 0.00423 0.00625 2.04892 R2 2.04445 0.00277 0.00235 0.00362 0.00597 2.05043 R3 2.95221 -0.00371 -0.00991 -0.00922 -0.01913 2.93308 R4 2.80404 0.04248 0.02197 0.05098 0.07296 2.87700 R5 2.04081 0.00367 0.00180 0.00819 0.00999 2.05080 R6 2.04323 0.00304 0.00285 0.00419 0.00704 2.05027 R7 2.96568 -0.00719 -0.01378 -0.02166 -0.03544 2.93025 R8 2.02757 0.00502 0.01118 0.00198 0.01316 2.04073 R9 2.04199 0.00320 0.00194 0.00612 0.00806 2.05005 R10 2.04288 0.00323 0.00161 0.00660 0.00821 2.05109 R11 2.04344 0.00365 0.00225 0.00717 0.00942 2.05286 R12 2.04474 0.00291 0.00249 0.00394 0.00643 2.05117 R13 2.94147 -0.00209 -0.00115 -0.01380 -0.01494 2.92653 R14 2.04225 0.00281 0.00158 0.00513 0.00671 2.04896 R15 2.03325 0.00372 0.00687 0.00229 0.00916 2.04241 R16 2.81021 0.04061 0.01862 0.05010 0.06872 2.87893 R17 2.04256 0.00303 0.00209 0.00525 0.00733 2.04990 R18 2.04216 0.00316 0.00226 0.00551 0.00777 2.04993 R19 2.03991 0.00375 0.00245 0.00784 0.01029 2.05020 A1 1.89000 -0.00264 -0.00754 -0.01239 -0.02082 1.86917 A2 1.84522 0.00058 -0.00292 0.02969 0.02712 1.87234 A3 1.90640 0.00024 0.01860 -0.04727 -0.02881 1.87760 A4 1.85625 0.00113 0.00700 0.02250 0.02944 1.88569 A5 1.93105 0.00129 0.00460 -0.00166 0.00274 1.93379 A6 2.02889 -0.00084 -0.02033 0.01008 -0.01000 2.01889 A7 1.86394 0.00145 0.01102 -0.01367 -0.00244 1.86150 A8 1.88387 0.00312 0.00958 0.02482 0.03436 1.91823 A9 2.06224 -0.00613 -0.03247 -0.00444 -0.03667 2.02557 A10 1.90935 -0.00340 -0.00558 -0.03420 -0.04024 1.86911 A11 1.83414 0.00137 0.01087 -0.00436 0.00665 1.84079 A12 1.90594 0.00331 0.00725 0.02573 0.03305 1.93899 A13 1.96246 0.00062 0.00403 -0.01530 -0.01138 1.95107 A14 1.95608 0.00086 0.00408 -0.01178 -0.00779 1.94829 A15 1.94676 0.00008 0.00678 -0.02230 -0.01569 1.93107 A16 1.87113 -0.00057 -0.00650 0.01994 0.01341 1.88454 A17 1.85687 -0.00050 -0.00399 0.01706 0.01288 1.86975 A18 1.86435 -0.00064 -0.00531 0.01667 0.01122 1.87556 A19 1.85274 0.00150 0.00644 0.01642 0.02342 1.87616 A20 1.86326 0.00275 0.01098 0.01411 0.02507 1.88833 A21 2.08672 -0.00507 -0.03415 -0.00135 -0.03496 2.05176 A22 1.91032 -0.00326 -0.00600 -0.03215 -0.03890 1.87142 A23 1.86146 0.00235 0.01446 0.00308 0.01778 1.87924 A24 1.88510 0.00148 0.00866 -0.00429 0.00456 1.88966 A25 1.85192 -0.00050 -0.00539 0.02155 0.01595 1.86787 A26 1.88915 0.00050 -0.00280 0.02356 0.02067 1.90982 A27 1.98292 0.00092 0.00468 -0.01390 -0.00920 1.97371 A28 1.88373 -0.00203 -0.00277 -0.01274 -0.01582 1.86791 A29 1.92086 0.00006 0.00532 -0.02058 -0.01518 1.90568 A30 1.93117 0.00085 0.00046 0.00303 0.00351 1.93468 A31 1.95048 0.00052 0.00572 -0.01663 -0.01103 1.93946 A32 1.95903 0.00073 0.00308 -0.01181 -0.00882 1.95021 A33 1.95846 0.00024 0.00453 -0.01936 -0.01497 1.94349 A34 1.86273 -0.00065 -0.00455 0.01672 0.01209 1.87482 A35 1.86327 -0.00052 -0.00516 0.01772 0.01240 1.87566 A36 1.86351 -0.00047 -0.00453 0.01771 0.01310 1.87661 D1 0.97755 -0.00270 -0.00282 -0.14093 -0.14362 0.83393 D2 -1.07390 -0.00107 -0.00603 -0.10648 -0.11259 -1.18648 D3 3.03760 -0.00366 0.00062 -0.15985 -0.15917 2.87843 D4 -1.02931 -0.00047 0.00384 -0.15046 -0.14663 -1.17593 D5 -3.08075 0.00115 0.00062 -0.11600 -0.11559 3.08684 D6 1.03074 -0.00143 0.00728 -0.16938 -0.16217 0.86857 D7 3.09554 -0.00248 0.00602 -0.17288 -0.16672 2.92882 D8 1.04409 -0.00086 0.00280 -0.13843 -0.13568 0.90841 D9 -1.12760 -0.00344 0.00945 -0.19180 -0.18226 -1.30986 D10 2.07793 0.00013 -0.00006 -0.00105 -0.00139 2.07654 D11 -2.09593 0.00046 -0.00270 0.00533 0.00229 -2.09364 D12 -0.00640 0.00029 -0.00219 0.00313 0.00061 -0.00580 D13 -2.12634 -0.00218 0.00410 -0.04685 -0.04253 -2.16887 D14 -0.01701 -0.00185 0.00147 -0.04047 -0.03886 -0.05586 D15 2.07252 -0.00202 0.00197 -0.04267 -0.04054 2.03198 D16 -0.00724 -0.00024 0.00212 -0.01057 -0.00826 -0.01549 D17 2.10210 0.00009 -0.00051 -0.00419 -0.00458 2.09751 D18 -2.09156 -0.00008 -0.00001 -0.00639 -0.00626 -2.09783 D19 -3.07900 0.00243 -0.00490 0.08494 0.08003 -2.99897 D20 -1.04220 0.00072 -0.00400 0.06268 0.05898 -0.98322 D21 1.10134 0.00146 -0.00702 0.06813 0.06109 1.16243 D22 -1.00326 0.00163 -0.00087 0.06137 0.06027 -0.94299 D23 1.03353 -0.00008 0.00003 0.03912 0.03922 1.07275 D24 -3.10611 0.00066 -0.00299 0.04457 0.04133 -3.06478 D25 1.04344 0.00000 0.00126 0.03167 0.03288 1.07632 D26 3.08024 -0.00171 0.00216 0.00942 0.01183 3.09207 D27 -1.05940 -0.00097 -0.00087 0.01487 0.01394 -1.04547 D28 -3.11886 0.00073 0.00540 -0.00880 -0.00375 -3.12261 D29 -1.10074 -0.00164 -0.00214 -0.00141 -0.00369 -1.10443 D30 1.05156 0.00044 -0.00040 0.01044 0.00986 1.06142 D31 1.06586 0.00021 0.00670 -0.03236 -0.02549 1.04038 D32 3.08398 -0.00216 -0.00084 -0.02496 -0.02542 3.05856 D33 -1.04691 -0.00008 0.00090 -0.01312 -0.01188 -1.05878 D34 -0.98604 0.00203 0.00287 0.00574 0.00840 -0.97764 D35 1.03208 -0.00033 -0.00467 0.01313 0.00847 1.04054 D36 -3.09881 0.00175 -0.00293 0.02498 0.02201 -3.07680 D37 2.07637 -0.00065 0.00020 -0.00717 -0.00690 2.06947 D38 -2.11472 -0.00061 0.00038 -0.00556 -0.00513 -2.11985 D39 -0.01600 -0.00052 -0.00015 -0.00483 -0.00494 -0.02094 D40 0.00271 -0.00066 0.00042 -0.01108 -0.01068 -0.00797 D41 2.09480 -0.00061 0.00060 -0.00947 -0.00891 2.08589 D42 -2.08966 -0.00053 0.00007 -0.00874 -0.00872 -2.09839 D43 -2.07766 0.00129 0.00022 0.01590 0.01613 -2.06153 D44 0.01443 0.00134 0.00040 0.01751 0.01790 0.03233 D45 2.11315 0.00142 -0.00012 0.01824 0.01809 2.13124 Item Value Threshold Converged? Maximum Force 0.042484 0.000450 NO RMS Force 0.006268 0.000300 NO Maximum Displacement 0.281767 0.001800 NO RMS Displacement 0.074471 0.001200 NO Predicted change in Energy=-6.752667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312444 1.124498 -2.386949 2 1 0 -1.267531 0.050580 -2.529290 3 1 0 -2.360773 1.391640 -2.303582 4 6 0 -0.749184 1.784056 -3.674116 5 1 0 -1.234469 1.294590 -4.512367 6 1 0 0.313408 1.581695 -3.758277 7 6 0 -0.567798 1.449186 -1.099352 8 1 0 0.276954 2.097914 -1.277534 9 1 0 -1.214240 1.932685 -0.374631 10 1 0 -0.184132 0.543504 -0.640432 11 6 0 -1.045062 3.295965 -3.850199 12 1 0 -0.722067 3.577882 -4.848347 13 1 0 -2.120345 3.437994 -3.808235 14 6 0 -0.386415 4.276333 -2.848504 15 1 0 -0.720188 5.273201 -3.113984 16 1 0 -0.754663 4.074075 -1.852711 17 6 0 1.136025 4.232310 -2.882942 18 1 0 1.548508 5.193693 -3.169828 19 1 0 1.552567 3.976125 -1.914643 20 1 0 1.493960 3.498183 -3.597076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084241 0.000000 3 H 1.085039 1.744868 0.000000 4 C 1.552120 2.141085 2.151644 0.000000 5 H 2.133639 2.341207 2.481272 1.085239 0.000000 6 H 2.175538 2.520732 3.050164 1.084959 1.745567 7 C 1.522440 2.119068 2.160611 2.602777 3.480951 8 H 2.168992 2.853753 2.917053 2.625846 3.659764 9 H 2.170768 2.861419 2.308272 3.335411 4.186698 10 H 2.158926 2.232603 2.867607 3.325882 4.081571 11 C 2.632084 3.510957 2.783806 1.550619 2.116564 12 H 3.525071 4.256456 3.733744 2.144148 2.364077 13 H 2.832847 3.719888 2.551343 2.152576 2.423790 14 C 3.317322 4.328424 3.537864 2.650411 3.518298 15 H 4.253362 5.283675 4.291245 3.533939 4.248447 16 H 3.049022 4.112093 3.158850 2.926044 3.876793 17 C 3.987418 4.836219 4.542318 3.189658 4.111504 18 H 5.035503 5.898472 5.521636 4.142381 4.974975 19 H 4.069783 4.872437 4.705854 3.633038 4.659009 20 H 3.869714 4.544443 4.579259 2.824157 3.624625 6 7 8 9 10 6 H 0.000000 7 C 2.804277 0.000000 8 H 2.534146 1.079909 0.000000 9 H 3.729071 1.084841 1.751056 0.000000 10 H 3.323604 1.085388 1.742036 1.749742 0.000000 11 C 2.189204 3.347467 3.130760 3.737209 4.315072 12 H 2.499045 4.313944 3.992375 4.791978 5.215686 13 H 3.061290 3.701865 3.734609 3.857022 4.707650 14 C 2.928910 3.329444 2.766499 3.506855 4.341718 15 H 3.887242 4.324934 3.801222 4.348240 5.364313 16 H 3.314200 2.737245 2.302233 2.642250 3.776249 17 C 2.910098 3.718869 2.805527 4.135655 4.514305 18 H 3.862418 4.773568 3.844668 5.106865 5.569931 19 H 3.266159 3.397951 2.358129 3.768621 4.052483 20 H 2.256682 3.832474 2.970207 4.491023 4.504205 11 12 13 14 15 11 C 0.000000 12 H 1.086325 0.000000 13 H 1.085434 1.748309 0.000000 14 C 1.548654 2.144730 2.151838 0.000000 15 H 2.134717 2.425309 2.410479 1.084264 0.000000 16 H 2.163272 3.036628 2.468555 1.080796 1.740662 17 C 2.563097 2.782732 3.477219 1.523465 2.140644 18 H 3.284947 3.253272 4.117101 2.165346 2.270775 19 H 3.310086 3.733521 4.167200 2.172987 2.878583 20 H 2.559609 2.546136 3.620969 2.168338 2.878631 16 17 18 19 20 16 H 0.000000 17 C 2.158961 0.000000 18 H 2.879746 1.084759 0.000000 19 H 2.310138 1.084777 1.748707 0.000000 20 H 2.903578 1.084918 1.749363 1.749984 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.812725 0.240727 0.044135 2 1 0 -2.683833 0.431923 -0.572463 3 1 0 -2.010461 0.674449 1.018863 4 6 0 -0.621573 1.007259 -0.590422 5 1 0 -0.972273 2.014003 -0.793448 6 1 0 -0.361827 0.561517 -1.544876 7 6 0 -1.645352 -1.268912 0.148069 8 1 0 -0.700954 -1.596573 -0.260533 9 1 0 -1.700338 -1.607403 1.177282 10 1 0 -2.427323 -1.779559 -0.404948 11 6 0 0.632585 1.178917 0.305145 12 1 0 1.313070 1.850210 -0.211003 13 1 0 0.328704 1.672465 1.222877 14 6 0 1.425487 -0.097474 0.679928 15 1 0 2.245566 0.213987 1.317181 16 1 0 0.797497 -0.750730 1.268999 17 6 0 1.984376 -0.831112 -0.532658 18 1 0 3.067739 -0.874184 -0.498399 19 1 0 1.620392 -1.851509 -0.587844 20 1 0 1.707248 -0.335030 -1.456861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888938 2.2397545 1.8095126 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.3326016314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.052484217 A.U. after 9 cycles Convg = 0.9931D-08 -V/T = 2.0011 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 -0.005042135 -0.001897345 -0.015335225 2 1 -0.003240651 -0.000353206 -0.002883885 3 1 -0.000117897 -0.000764677 0.000321569 4 6 -0.004303456 0.000914457 0.001756071 5 1 0.002164335 -0.002097652 -0.001799911 6 1 -0.000083423 0.000729253 0.000996030 7 6 0.007710022 0.003110707 0.014619963 8 1 0.000867235 0.000128318 0.000704017 9 1 0.001506849 0.000549500 0.000239552 10 1 -0.000387015 0.001145383 0.001034503 11 6 0.000176996 -0.000352410 0.002613272 12 1 -0.000731107 0.000500414 -0.000706220 13 1 -0.000940534 -0.000653410 -0.000892953 14 6 -0.013866667 -0.003000493 -0.002819287 15 1 -0.001628678 0.000322464 0.001279092 16 1 -0.000704089 0.000751272 0.000526652 17 6 0.016094787 0.000379189 0.000182259 18 1 0.000753816 -0.000813728 0.000224104 19 1 0.000826457 0.000142482 -0.000887205 20 1 0.000945156 0.001259483 0.000827602 ------------------------------------------------------------------- Cartesian Forces: Max 0.016094787 RMS 0.004281590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019832927 RMS 0.002898398 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.48D-03 DEPred=-6.75D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 8.4853D-01 1.5243D+00 Trust test= 1.11D+00 RLast= 5.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00299 0.02651 0.02681 Eigenvalues --- 0.03025 0.03423 0.04246 0.04427 0.04734 Eigenvalues --- 0.04814 0.05541 0.05723 0.06975 0.06986 Eigenvalues --- 0.07038 0.07088 0.08792 0.08988 0.09066 Eigenvalues --- 0.09539 0.12518 0.12618 0.12756 0.13057 Eigenvalues --- 0.15964 0.15999 0.16000 0.16002 0.16014 Eigenvalues --- 0.16722 0.21322 0.21981 0.22625 0.27257 Eigenvalues --- 0.27784 0.28473 0.28654 0.37061 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37301 Eigenvalues --- 0.37810 0.39228 0.44597 0.53903 RFO step: Lambda=-2.84248331D-03 EMin= 2.30471905D-03 Quartic linear search produced a step of 0.56674. Iteration 1 RMS(Cart)= 0.11331395 RMS(Int)= 0.00577178 Iteration 2 RMS(Cart)= 0.00788082 RMS(Int)= 0.00013343 Iteration 3 RMS(Cart)= 0.00002938 RMS(Int)= 0.00013218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04892 0.00059 0.00354 -0.00108 0.00247 2.05138 R2 2.05043 -0.00005 0.00338 -0.00387 -0.00049 2.04994 R3 2.93308 -0.00236 -0.01084 -0.00971 -0.02055 2.91253 R4 2.87700 0.01983 0.04135 0.01990 0.06125 2.93824 R5 2.05080 0.00137 0.00566 0.00161 0.00727 2.05808 R6 2.05027 -0.00029 0.00399 -0.00507 -0.00108 2.04920 R7 2.93025 -0.00164 -0.02008 -0.00276 -0.02285 2.90740 R8 2.04073 0.00064 0.00746 -0.00339 0.00407 2.04480 R9 2.05005 -0.00049 0.00457 -0.00574 -0.00117 2.04888 R10 2.05109 -0.00066 0.00465 -0.00639 -0.00174 2.04934 R11 2.05286 0.00056 0.00534 -0.00189 0.00345 2.05631 R12 2.05117 0.00081 0.00365 -0.00050 0.00314 2.05432 R13 2.92653 -0.00001 -0.00847 -0.00013 -0.00860 2.91794 R14 2.04896 0.00048 0.00380 -0.00145 0.00236 2.05132 R15 2.04241 0.00058 0.00519 -0.00222 0.00297 2.04538 R16 2.87893 0.01857 0.03895 0.01757 0.05652 2.93546 R17 2.04990 -0.00049 0.00416 -0.00569 -0.00153 2.04837 R18 2.04993 -0.00051 0.00440 -0.00585 -0.00144 2.04849 R19 2.05020 -0.00109 0.00583 -0.00847 -0.00264 2.04756 A1 1.86917 -0.00120 -0.01180 -0.00418 -0.01632 1.85285 A2 1.87234 -0.00081 0.01537 0.00241 0.01766 1.89000 A3 1.87760 0.00237 -0.01633 0.03161 0.01539 1.89298 A4 1.88569 0.00027 0.01668 -0.00650 0.00994 1.89563 A5 1.93379 0.00025 0.00155 -0.01348 -0.01196 1.92184 A6 2.01889 -0.00097 -0.00567 -0.00888 -0.01454 2.00435 A7 1.86150 0.00115 -0.00138 0.02630 0.02536 1.88686 A8 1.91823 0.00061 0.01947 -0.02306 -0.00403 1.91420 A9 2.02557 -0.00295 -0.02078 -0.01968 -0.04062 1.98494 A10 1.86911 -0.00099 -0.02280 0.00904 -0.01373 1.85538 A11 1.84079 0.00132 0.00377 0.03403 0.03801 1.87880 A12 1.93899 0.00100 0.01873 -0.01909 -0.00094 1.93805 A13 1.95107 0.00060 -0.00645 -0.00241 -0.00891 1.94216 A14 1.94829 0.00135 -0.00441 0.00497 0.00052 1.94881 A15 1.93107 0.00135 -0.00889 0.00812 -0.00082 1.93025 A16 1.88454 -0.00126 0.00760 -0.00730 0.00028 1.88482 A17 1.86975 -0.00094 0.00730 -0.00027 0.00697 1.87671 A18 1.87556 -0.00131 0.00636 -0.00369 0.00263 1.87819 A19 1.87616 0.00117 0.01327 0.02054 0.03406 1.91022 A20 1.88833 -0.00114 0.01421 -0.02718 -0.01312 1.87521 A21 2.05176 -0.00066 -0.01981 -0.00511 -0.02488 2.02689 A22 1.87142 -0.00052 -0.02205 0.00892 -0.01311 1.85831 A23 1.87924 -0.00025 0.01008 -0.00004 0.01033 1.88957 A24 1.88966 0.00139 0.00258 0.00462 0.00694 1.89660 A25 1.86787 -0.00114 0.00904 0.00319 0.01222 1.88010 A26 1.90982 -0.00129 0.01171 -0.00919 0.00252 1.91235 A27 1.97371 0.00366 -0.00522 0.01880 0.01357 1.98728 A28 1.86791 -0.00023 -0.00897 -0.00275 -0.01194 1.85597 A29 1.90568 -0.00063 -0.00861 -0.00263 -0.01137 1.89431 A30 1.93468 -0.00059 0.00199 -0.00809 -0.00619 1.92849 A31 1.93946 0.00083 -0.00625 0.00072 -0.00557 1.93388 A32 1.95021 0.00105 -0.00500 0.00322 -0.00181 1.94840 A33 1.94349 0.00148 -0.00848 0.00759 -0.00093 1.94256 A34 1.87482 -0.00107 0.00685 -0.00329 0.00354 1.87836 A35 1.87566 -0.00130 0.00703 -0.00543 0.00154 1.87720 A36 1.87661 -0.00123 0.00742 -0.00363 0.00376 1.88037 D1 0.83393 -0.00227 -0.08140 -0.10300 -0.18428 0.64964 D2 -1.18648 -0.00204 -0.06381 -0.11633 -0.17987 -1.36636 D3 2.87843 -0.00154 -0.09021 -0.05324 -0.14343 2.73500 D4 -1.17593 -0.00060 -0.08310 -0.09612 -0.17935 -1.35528 D5 3.08684 -0.00037 -0.06551 -0.10945 -0.17494 2.91191 D6 0.86857 0.00013 -0.09191 -0.04636 -0.13849 0.73008 D7 2.92882 -0.00045 -0.09448 -0.06644 -0.16097 2.76785 D8 0.90841 -0.00022 -0.07689 -0.07977 -0.15656 0.75185 D9 -1.30986 0.00028 -0.10329 -0.01668 -0.12011 -1.42997 D10 2.07654 -0.00027 -0.00079 -0.00253 -0.00330 2.07324 D11 -2.09364 -0.00052 0.00130 -0.01011 -0.00881 -2.10245 D12 -0.00580 -0.00038 0.00034 -0.00605 -0.00570 -0.01150 D13 -2.16887 -0.00019 -0.02410 0.00358 -0.02055 -2.18942 D14 -0.05586 -0.00043 -0.02202 -0.00400 -0.02605 -0.08191 D15 2.03198 -0.00029 -0.02297 0.00006 -0.02295 2.00904 D16 -0.01549 -0.00036 -0.00468 -0.02320 -0.02785 -0.04335 D17 2.09751 -0.00060 -0.00260 -0.03077 -0.03336 2.06416 D18 -2.09783 -0.00047 -0.00355 -0.02671 -0.03025 -2.12808 D19 -2.99897 0.00007 0.04536 0.00424 0.04970 -2.94926 D20 -0.98322 -0.00052 0.03343 0.01147 0.04499 -0.93823 D21 1.16243 -0.00009 0.03462 -0.00874 0.02617 1.18861 D22 -0.94299 0.00074 0.03416 0.04968 0.08366 -0.85933 D23 1.07275 0.00015 0.02223 0.05691 0.07895 1.15170 D24 -3.06478 0.00058 0.02342 0.03671 0.06014 -3.00464 D25 1.07632 0.00080 0.01863 0.07004 0.08858 1.16490 D26 3.09207 0.00022 0.00671 0.07728 0.08387 -3.10725 D27 -1.04547 0.00064 0.00790 0.05707 0.06505 -0.98041 D28 -3.12261 0.00178 -0.00213 0.14746 0.14532 -2.97729 D29 -1.10443 0.00025 -0.00209 0.14126 0.13915 -0.96528 D30 1.06142 0.00112 0.00559 0.13724 0.14280 1.20421 D31 1.04038 0.00089 -0.01444 0.12385 0.10944 1.14981 D32 3.05856 -0.00065 -0.01441 0.11765 0.10327 -3.12136 D33 -1.05878 0.00023 -0.00673 0.11363 0.10691 -0.95187 D34 -0.97764 0.00092 0.00476 0.11105 0.11582 -0.86182 D35 1.04054 -0.00062 0.00480 0.10485 0.10965 1.15019 D36 -3.07680 0.00026 0.01248 0.10083 0.11330 -2.96350 D37 2.06947 0.00004 -0.00391 0.00923 0.00533 2.07480 D38 -2.11985 -0.00004 -0.00291 0.00772 0.00481 -2.11504 D39 -0.02094 0.00014 -0.00280 0.01054 0.00773 -0.01321 D40 -0.00797 -0.00042 -0.00605 -0.00493 -0.01091 -0.01888 D41 2.08589 -0.00050 -0.00505 -0.00643 -0.01142 2.07446 D42 -2.09839 -0.00033 -0.00494 -0.00362 -0.00851 -2.10689 D43 -2.06153 0.00059 0.00914 0.00484 0.01393 -2.04760 D44 0.03233 0.00051 0.01014 0.00334 0.01342 0.04574 D45 2.13124 0.00068 0.01025 0.00615 0.01633 2.14757 Item Value Threshold Converged? Maximum Force 0.019833 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.387304 0.001800 NO RMS Displacement 0.114251 0.001200 NO Predicted change in Energy=-2.798512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371691 1.160753 -2.395631 2 1 0 -1.472483 0.089444 -2.538979 3 1 0 -2.380497 1.549946 -2.308510 4 6 0 -0.721161 1.758608 -3.658491 5 1 0 -1.110948 1.225771 -4.524669 6 1 0 0.347020 1.572552 -3.641924 7 6 0 -0.586950 1.409291 -1.076551 8 1 0 0.337277 1.940041 -1.263538 9 1 0 -1.168384 1.988591 -0.368117 10 1 0 -0.332802 0.468464 -0.600820 11 6 0 -1.018234 3.254836 -3.858785 12 1 0 -0.698248 3.557712 -4.853746 13 1 0 -2.097829 3.379259 -3.830973 14 6 0 -0.383164 4.217671 -2.832191 15 1 0 -0.809576 5.202539 -2.995116 16 1 0 -0.671797 3.922619 -1.831614 17 6 0 1.162571 4.324272 -2.943180 18 1 0 1.462829 5.339885 -3.174094 19 1 0 1.650260 4.040269 -2.017661 20 1 0 1.545918 3.683586 -3.728408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085546 0.000000 3 H 1.084782 1.735129 0.000000 4 C 1.541245 2.145670 2.149276 0.000000 5 H 2.145931 2.316228 2.574531 1.089089 0.000000 6 H 2.162590 2.593586 3.036092 1.084390 1.739300 7 C 1.554851 2.159829 2.180440 2.608917 3.492531 8 H 2.193057 2.885601 2.937761 2.624693 3.639027 9 H 2.199423 2.900323 2.329539 3.328582 4.226360 10 H 2.186299 2.280130 2.877302 3.341354 4.071317 11 C 2.578941 3.459471 2.676895 1.538528 2.137546 12 H 3.498753 4.241046 3.652303 2.160078 2.390934 13 H 2.740302 3.589316 2.396702 2.133419 2.468331 14 C 3.242302 4.279585 3.373476 2.616105 3.513634 15 H 4.124487 5.176026 4.034929 3.508354 4.271422 16 H 2.904457 3.979283 2.962543 2.832466 3.836455 17 C 4.090251 5.004064 4.544560 3.262323 4.155804 18 H 5.109370 6.048682 5.466629 4.222558 5.037292 19 H 4.191261 5.062837 4.746926 3.677219 4.672340 20 H 4.080861 4.841833 4.688845 2.974908 3.705918 6 7 8 9 10 6 H 0.000000 7 C 2.734976 0.000000 8 H 2.406630 1.082061 0.000000 9 H 3.631439 1.084220 1.752470 0.000000 10 H 3.305977 1.084466 1.747495 1.750181 0.000000 11 C 2.177390 3.366433 3.209580 3.716273 4.341431 12 H 2.549894 4.346873 4.071703 4.775357 5.269192 13 H 3.045852 3.708149 3.820055 3.845672 4.692754 14 C 2.861030 3.318252 2.857850 3.414238 4.363268 15 H 3.864309 4.256664 3.867497 4.166453 5.326485 16 H 3.136563 2.625669 2.295987 2.475658 3.682520 17 C 2.953868 3.878433 3.030984 4.185654 4.752899 18 H 3.956854 4.904166 4.059067 5.101760 5.794547 19 H 3.228978 3.579503 2.589128 3.856829 4.324091 20 H 2.429259 4.093151 3.252129 4.640257 4.862962 11 12 13 14 15 11 C 0.000000 12 H 1.088151 0.000000 13 H 1.087098 1.742624 0.000000 14 C 1.544106 2.149770 2.154201 0.000000 15 H 2.140797 2.484422 2.383821 1.085512 0.000000 16 H 2.162262 3.044198 2.515203 1.082367 1.735200 17 C 2.595754 2.774982 3.508766 1.553376 2.159494 18 H 3.312386 3.266133 4.117503 2.187225 2.283577 19 H 3.335792 3.713722 4.215829 2.197668 2.890863 20 H 2.603017 2.513665 3.657872 2.193127 2.897117 16 17 18 19 20 16 H 0.000000 17 C 2.182157 0.000000 18 H 2.892668 1.083949 0.000000 19 H 2.332468 1.084013 1.749705 0.000000 20 H 2.928007 1.083521 1.748569 1.750647 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.802599 0.261059 0.072548 2 1 0 -2.717299 0.531828 -0.445541 3 1 0 -1.905046 0.639691 1.083930 4 6 0 -0.627285 0.989169 -0.608577 5 1 0 -0.968899 1.979914 -0.904949 6 1 0 -0.359235 0.473122 -1.523861 7 6 0 -1.687834 -1.289439 0.091160 8 1 0 -0.798878 -1.623636 -0.427420 9 1 0 -1.650159 -1.675779 1.103511 10 1 0 -2.542217 -1.741131 -0.400848 11 6 0 0.599231 1.171800 0.302123 12 1 0 1.302921 1.854170 -0.170384 13 1 0 0.259665 1.660389 1.211934 14 6 0 1.358511 -0.116514 0.686833 15 1 0 2.082096 0.142800 1.453331 16 1 0 0.672467 -0.819698 1.141140 17 6 0 2.111458 -0.780010 -0.498841 18 1 0 3.177387 -0.817108 -0.305543 19 1 0 1.773216 -1.795774 -0.668841 20 1 0 1.965087 -0.225169 -1.417940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6471974 2.1806002 1.7761564 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.4129074827 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.054678808 A.U. after 11 cycles Convg = 0.2753D-08 -V/T = 2.0014 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 -0.001998624 -0.003330002 0.001199954 2 1 0.000416970 0.000610790 -0.000130463 3 1 -0.000127031 0.000121810 0.000383273 4 6 0.001110062 -0.002125284 -0.002798451 5 1 0.000312263 0.001396028 0.001067063 6 1 0.001101282 0.000722944 0.000499965 7 6 0.000753773 -0.000954497 0.001514774 8 1 0.000256238 -0.000695045 0.000350456 9 1 0.000547819 0.000100581 -0.000389274 10 1 -0.000239215 0.000481413 0.000418049 11 6 -0.001938541 0.003436856 -0.002263225 12 1 0.000593441 -0.000850677 0.000843036 13 1 0.000076094 0.000687515 -0.000008646 14 6 -0.002385426 0.002198615 0.000506789 15 1 -0.000534844 -0.000613201 -0.000059252 16 1 0.000505928 0.000631032 -0.001131150 17 6 0.001058999 -0.000963327 0.000293654 18 1 0.000220948 -0.000323426 0.000134684 19 1 0.000070855 -0.000222952 -0.000220319 20 1 0.000199008 -0.000309175 -0.000210916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436856 RMS 0.001156968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005388413 RMS 0.001121366 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.19D-03 DEPred=-2.80D-03 R= 7.84D-01 SS= 1.41D+00 RLast= 6.56D-01 DXNew= 1.4270D+00 1.9675D+00 Trust test= 7.84D-01 RLast= 6.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00253 0.00346 0.02573 0.02682 Eigenvalues --- 0.03211 0.03631 0.04296 0.04365 0.04711 Eigenvalues --- 0.04845 0.05490 0.05715 0.07005 0.07012 Eigenvalues --- 0.07074 0.07105 0.08494 0.08863 0.09105 Eigenvalues --- 0.09397 0.12349 0.12641 0.12958 0.13052 Eigenvalues --- 0.15963 0.16000 0.16001 0.16010 0.16021 Eigenvalues --- 0.16516 0.21745 0.22004 0.22915 0.27157 Eigenvalues --- 0.27643 0.28522 0.30597 0.36809 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.37478 Eigenvalues --- 0.37815 0.39352 0.39515 0.53898 RFO step: Lambda=-1.12168676D-03 EMin= 2.31279327D-03 Quartic linear search produced a step of -0.08261. Iteration 1 RMS(Cart)= 0.09688337 RMS(Int)= 0.00312335 Iteration 2 RMS(Cart)= 0.00446269 RMS(Int)= 0.00003735 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00003677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 -0.00062 -0.00020 -0.00147 -0.00168 2.04971 R2 2.04994 0.00019 0.00004 -0.00049 -0.00045 2.04949 R3 2.91253 0.00433 0.00170 0.00687 0.00856 2.92109 R4 2.93824 0.00210 -0.00506 0.01611 0.01105 2.94929 R5 2.05808 -0.00164 -0.00060 -0.00262 -0.00322 2.05486 R6 2.04920 0.00097 0.00009 0.00122 0.00131 2.05051 R7 2.90740 0.00426 0.00189 0.00762 0.00951 2.91691 R8 2.04480 -0.00018 -0.00034 0.00094 0.00060 2.04540 R9 2.04888 -0.00049 0.00010 -0.00271 -0.00261 2.04626 R10 2.04934 -0.00029 0.00014 -0.00246 -0.00231 2.04703 R11 2.05631 -0.00083 -0.00028 -0.00190 -0.00218 2.05412 R12 2.05432 0.00000 -0.00026 0.00039 0.00013 2.05445 R13 2.91794 -0.00056 0.00071 -0.00413 -0.00342 2.91451 R14 2.05132 -0.00034 -0.00019 -0.00093 -0.00113 2.05019 R15 2.04538 -0.00135 -0.00025 -0.00265 -0.00289 2.04249 R16 2.93546 0.00142 -0.00467 0.01358 0.00891 2.94437 R17 2.04837 -0.00027 0.00013 -0.00216 -0.00203 2.04634 R18 2.04849 -0.00010 0.00012 -0.00175 -0.00163 2.04686 R19 2.04756 0.00041 0.00022 -0.00110 -0.00088 2.04667 A1 1.85285 0.00032 0.00135 -0.00140 -0.00005 1.85280 A2 1.89000 -0.00024 -0.00146 0.00160 0.00014 1.89014 A3 1.89298 -0.00088 -0.00127 0.00555 0.00428 1.89726 A4 1.89563 -0.00050 -0.00082 0.00214 0.00132 1.89696 A5 1.92184 -0.00004 0.00099 -0.00329 -0.00230 1.91954 A6 2.00435 0.00128 0.00120 -0.00434 -0.00314 2.00121 A7 1.88686 -0.00100 -0.00209 0.01042 0.00825 1.89511 A8 1.91420 -0.00180 0.00033 -0.00978 -0.00936 1.90484 A9 1.98494 0.00539 0.00336 0.00719 0.01053 1.99548 A10 1.85538 0.00116 0.00113 0.00191 0.00305 1.85844 A11 1.87880 -0.00246 -0.00314 0.00166 -0.00161 1.87718 A12 1.93805 -0.00155 0.00008 -0.01077 -0.01062 1.92743 A13 1.94216 0.00045 0.00074 -0.00063 0.00010 1.94227 A14 1.94881 0.00004 -0.00004 0.00006 0.00002 1.94883 A15 1.93025 0.00048 0.00007 0.00385 0.00392 1.93417 A16 1.88482 -0.00022 -0.00002 -0.00215 -0.00217 1.88265 A17 1.87671 -0.00051 -0.00058 -0.00019 -0.00077 1.87595 A18 1.87819 -0.00030 -0.00022 -0.00110 -0.00132 1.87687 A19 1.91022 -0.00134 -0.00281 -0.00728 -0.01019 1.90003 A20 1.87521 0.00110 0.00108 0.01084 0.01197 1.88718 A21 2.02689 0.00047 0.00206 -0.01030 -0.00830 2.01859 A22 1.85831 0.00025 0.00108 0.00319 0.00431 1.86262 A23 1.88957 0.00014 -0.00085 -0.00197 -0.00297 1.88660 A24 1.89660 -0.00061 -0.00057 0.00682 0.00629 1.90289 A25 1.88010 0.00024 -0.00101 0.00598 0.00498 1.88508 A26 1.91235 0.00110 -0.00021 0.00059 0.00026 1.91261 A27 1.98728 -0.00255 -0.00112 -0.00721 -0.00839 1.97890 A28 1.85597 -0.00048 0.00099 -0.00083 0.00021 1.85617 A29 1.89431 0.00180 0.00094 0.01390 0.01489 1.90920 A30 1.92849 0.00003 0.00051 -0.01136 -0.01089 1.91760 A31 1.93388 0.00046 0.00046 0.00203 0.00249 1.93637 A32 1.94840 0.00005 0.00015 -0.00097 -0.00082 1.94759 A33 1.94256 -0.00007 0.00008 -0.00079 -0.00072 1.94184 A34 1.87836 -0.00017 -0.00029 0.00083 0.00054 1.87890 A35 1.87720 -0.00013 -0.00013 0.00005 -0.00008 1.87713 A36 1.88037 -0.00018 -0.00031 -0.00114 -0.00146 1.87892 D1 0.64964 -0.00025 0.01522 -0.12111 -0.10592 0.54372 D2 -1.36636 -0.00012 0.01486 -0.12391 -0.10906 -1.47542 D3 2.73500 -0.00067 0.01185 -0.10734 -0.09545 2.63955 D4 -1.35528 -0.00024 0.01482 -0.12141 -0.10662 -1.46190 D5 2.91191 -0.00011 0.01445 -0.12421 -0.10977 2.80214 D6 0.73008 -0.00066 0.01144 -0.10764 -0.09615 0.63393 D7 2.76785 -0.00070 0.01330 -0.11566 -0.10240 2.66545 D8 0.75185 -0.00058 0.01293 -0.11847 -0.10554 0.64631 D9 -1.42997 -0.00112 0.00992 -0.10189 -0.09193 -1.52190 D10 2.07324 -0.00035 0.00027 -0.01173 -0.01146 2.06178 D11 -2.10245 -0.00029 0.00073 -0.01487 -0.01414 -2.11659 D12 -0.01150 -0.00032 0.00047 -0.01362 -0.01315 -0.02465 D13 -2.18942 -0.00049 0.00170 -0.01206 -0.01036 -2.19977 D14 -0.08191 -0.00043 0.00215 -0.01519 -0.01304 -0.09495 D15 2.00904 -0.00046 0.00190 -0.01395 -0.01205 1.99699 D16 -0.04335 -0.00024 0.00230 -0.01501 -0.01271 -0.05606 D17 2.06416 -0.00018 0.00276 -0.01815 -0.01540 2.04876 D18 -2.12808 -0.00021 0.00250 -0.01690 -0.01440 -2.14249 D19 -2.94926 -0.00031 -0.00411 -0.04776 -0.05184 -3.00111 D20 -0.93823 -0.00011 -0.00372 -0.04191 -0.04564 -0.98387 D21 1.18861 0.00026 -0.00216 -0.03160 -0.03382 1.15478 D22 -0.85933 0.00008 -0.00691 -0.02910 -0.03596 -0.89529 D23 1.15170 0.00027 -0.00652 -0.02324 -0.02976 1.12194 D24 -3.00464 0.00064 -0.00497 -0.01294 -0.01794 -3.02259 D25 1.16490 -0.00080 -0.00732 -0.03167 -0.03894 1.12597 D26 -3.10725 -0.00061 -0.00693 -0.02582 -0.03273 -3.13998 D27 -0.98041 -0.00024 -0.00537 -0.01551 -0.02092 -1.00133 D28 -2.97729 -0.00104 -0.01200 -0.07057 -0.08258 -3.05987 D29 -0.96528 -0.00090 -0.01150 -0.06799 -0.07948 -1.04475 D30 1.20421 -0.00186 -0.01180 -0.08776 -0.09955 1.10467 D31 1.14981 0.00029 -0.00904 -0.05189 -0.06095 1.08887 D32 -3.12136 0.00043 -0.00853 -0.04931 -0.05785 3.10398 D33 -0.95187 -0.00053 -0.00883 -0.06908 -0.07792 -1.02979 D34 -0.86182 0.00025 -0.00957 -0.05818 -0.06775 -0.92957 D35 1.15019 0.00039 -0.00906 -0.05560 -0.06465 1.08554 D36 -2.96350 -0.00057 -0.00936 -0.07537 -0.08472 -3.04822 D37 2.07480 0.00016 -0.00044 0.01131 0.01083 2.08563 D38 -2.11504 0.00029 -0.00040 0.01309 0.01266 -2.10238 D39 -0.01321 0.00006 -0.00064 0.01042 0.00975 -0.00346 D40 -0.01888 0.00022 0.00090 -0.00143 -0.00055 -0.01943 D41 2.07446 0.00036 0.00094 0.00035 0.00127 2.07574 D42 -2.10689 0.00013 0.00070 -0.00232 -0.00163 -2.10852 D43 -2.04760 -0.00026 -0.00115 -0.00218 -0.00328 -2.05088 D44 0.04574 -0.00012 -0.00111 -0.00040 -0.00146 0.04429 D45 2.14757 -0.00036 -0.00135 -0.00307 -0.00437 2.14321 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.330738 0.001800 NO RMS Displacement 0.097636 0.001200 NO Predicted change in Energy=-6.769494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354671 1.197684 -2.375439 2 1 0 -1.528024 0.138379 -2.531344 3 1 0 -2.331877 1.645360 -2.230906 4 6 0 -0.727905 1.781398 -3.662245 5 1 0 -1.104693 1.222513 -4.515525 6 1 0 0.345142 1.621880 -3.639314 7 6 0 -0.489366 1.379284 -1.089343 8 1 0 0.459441 1.847734 -1.317086 9 1 0 -0.993364 1.991088 -0.351632 10 1 0 -0.277447 0.421666 -0.629485 11 6 0 -1.046026 3.272196 -3.904930 12 1 0 -0.688021 3.551707 -4.892485 13 1 0 -2.126755 3.389473 -3.919250 14 6 0 -0.446777 4.258092 -2.881416 15 1 0 -0.812781 5.251477 -3.118628 16 1 0 -0.818051 4.024892 -1.893496 17 6 0 1.111248 4.269308 -2.872644 18 1 0 1.492707 5.251627 -3.121954 19 1 0 1.506258 4.000535 -1.900563 20 1 0 1.513074 3.569818 -3.595316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084659 0.000000 3 H 1.084544 1.734196 0.000000 4 C 1.545777 2.149102 2.154057 0.000000 5 H 2.154779 2.300333 2.627597 1.087386 0.000000 6 H 2.160251 2.633842 3.024995 1.085081 1.740477 7 C 1.560697 2.167492 2.183760 2.615037 3.484526 8 H 2.198563 2.889002 2.944058 2.629441 3.614890 9 H 2.203594 2.910246 2.332984 3.327852 4.235694 10 H 2.193393 2.293744 2.877961 3.354015 4.053024 11 C 2.595805 3.455412 2.665026 1.543560 2.139502 12 H 3.510180 4.234548 3.663389 2.156172 2.396009 13 H 2.789875 3.585300 2.436084 2.146797 2.468981 14 C 3.232086 4.273602 3.286811 2.612037 3.509687 15 H 4.156827 5.196176 4.012453 3.513427 4.274235 16 H 2.917762 4.001987 2.840367 2.858298 3.848445 17 C 3.970245 4.913941 4.376305 3.193063 4.110038 18 H 5.009920 5.968160 5.331657 4.155180 4.992222 19 H 4.033163 4.951869 4.515225 3.608266 4.623040 20 H 3.916513 4.706919 4.510964 2.867911 3.634464 6 7 8 9 10 6 H 0.000000 7 C 2.693994 0.000000 8 H 2.335983 1.082380 0.000000 9 H 3.568861 1.082837 1.750227 0.000000 10 H 3.299576 1.083242 1.746273 1.747234 0.000000 11 C 2.174728 3.438097 3.315487 3.777557 4.409623 12 H 2.522320 4.384378 4.123550 4.811249 5.304611 13 H 3.051724 3.838003 3.979525 3.995992 4.801080 14 C 2.855024 3.391293 3.013002 3.440621 4.451745 15 H 3.845241 4.383659 4.055806 4.280072 5.459807 16 H 3.189885 2.784589 2.589257 2.558211 3.856581 17 C 2.860696 3.754247 2.951040 3.996897 4.665254 18 H 3.841827 4.801578 3.988944 4.948368 5.716150 19 H 3.166931 3.392868 2.463904 3.561626 4.195897 20 H 2.271665 3.884340 3.044018 4.392733 4.681130 11 12 13 14 15 11 C 0.000000 12 H 1.086995 0.000000 13 H 1.087168 1.744552 0.000000 14 C 1.542294 2.145129 2.157295 0.000000 15 H 2.142481 2.459950 2.415488 1.084916 0.000000 16 H 2.159720 3.038872 2.494021 1.080838 1.733633 17 C 2.591076 2.798585 3.514848 1.558091 2.174178 18 H 3.313059 3.283304 4.147746 2.192389 2.305490 19 H 3.325976 3.737366 4.200866 2.200626 2.902840 20 H 2.594885 2.554955 3.658662 2.196449 2.909434 16 17 18 19 20 16 H 0.000000 17 C 2.177307 0.000000 18 H 2.890257 1.082874 0.000000 19 H 2.324447 1.083150 1.748488 0.000000 20 H 2.921887 1.083053 1.747274 1.748643 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.759831 0.297430 0.122880 2 1 0 -2.692152 0.623070 -0.325696 3 1 0 -1.773649 0.660329 1.144814 4 6 0 -0.594811 0.980191 -0.629444 5 1 0 -0.932919 1.950969 -0.983962 6 1 0 -0.351446 0.397826 -1.512069 7 6 0 -1.716949 -1.262635 0.111470 8 1 0 -0.888801 -1.628581 -0.481659 9 1 0 -1.614163 -1.666948 1.110720 10 1 0 -2.626461 -1.669700 -0.313383 11 6 0 0.667387 1.211588 0.228395 12 1 0 1.370269 1.818063 -0.337028 13 1 0 0.381614 1.794947 1.100152 14 6 0 1.400887 -0.062571 0.694405 15 1 0 2.211205 0.237831 1.350291 16 1 0 0.733346 -0.666645 1.292480 17 6 0 1.973651 -0.910946 -0.480265 18 1 0 3.049890 -1.002328 -0.402963 19 1 0 1.558800 -1.911468 -0.488558 20 1 0 1.752459 -0.455714 -1.437783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5003024 2.2502285 1.7977391 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.5905116840 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.054884848 A.U. after 11 cycles Convg = 0.3094D-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 -0.001168330 -0.000845574 0.001806677 2 1 0.000892969 0.000105192 0.000337534 3 1 -0.000288455 0.000001938 0.000616054 4 6 0.001507515 -0.000501520 -0.001036557 5 1 -0.000193684 0.000795023 0.000635199 6 1 -0.000198270 0.000159617 -0.000733757 7 6 -0.000617809 -0.000064334 -0.001287427 8 1 -0.000198721 -0.000210167 -0.000165239 9 1 -0.000274695 0.000699614 0.000012974 10 1 -0.000235077 -0.000531150 0.000275658 11 6 -0.000314638 0.000500345 -0.001541431 12 1 0.000226923 -0.000561832 -0.000165932 13 1 0.000348301 0.000140576 0.000299038 14 6 0.001299940 -0.000310725 0.001002580 15 1 0.000465189 -0.000105058 -0.000256266 16 1 -0.000537914 -0.000817537 0.001096254 17 6 -0.000987214 0.000866073 -0.000642159 18 1 0.000212195 0.000554689 -0.000027290 19 1 -0.000128841 -0.000040203 0.000157171 20 1 0.000190615 0.000165034 -0.000383080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806677 RMS 0.000664268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002414084 RMS 0.000541158 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.06D-04 DEPred=-6.77D-04 R= 3.04D-01 Trust test= 3.04D-01 RLast= 4.03D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00295 0.00599 0.02477 0.02682 Eigenvalues --- 0.03389 0.03561 0.04349 0.04564 0.04705 Eigenvalues --- 0.04850 0.05490 0.05692 0.07005 0.07023 Eigenvalues --- 0.07062 0.07081 0.08480 0.08778 0.09035 Eigenvalues --- 0.09362 0.12416 0.12558 0.12933 0.13058 Eigenvalues --- 0.15964 0.15987 0.16000 0.16002 0.16036 Eigenvalues --- 0.16512 0.21661 0.21837 0.23048 0.26932 Eigenvalues --- 0.27345 0.28251 0.28810 0.36927 0.37062 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.37505 Eigenvalues --- 0.37773 0.39039 0.39401 0.53953 RFO step: Lambda=-2.24733033D-04 EMin= 2.34848163D-03 Quartic linear search produced a step of -0.39716. Iteration 1 RMS(Cart)= 0.05684684 RMS(Int)= 0.00107780 Iteration 2 RMS(Cart)= 0.00151801 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04971 -0.00029 0.00067 -0.00160 -0.00093 2.04878 R2 2.04949 0.00034 0.00018 0.00078 0.00096 2.05045 R3 2.92109 0.00241 -0.00340 0.01344 0.01004 2.93114 R4 2.94929 -0.00171 -0.00439 -0.00102 -0.00541 2.94388 R5 2.05486 -0.00084 0.00128 -0.00414 -0.00287 2.05199 R6 2.05051 -0.00024 -0.00052 0.00119 0.00067 2.05118 R7 2.91691 0.00029 -0.00378 0.00887 0.00509 2.92200 R8 2.04540 -0.00023 -0.00024 0.00008 -0.00016 2.04524 R9 2.04626 0.00053 0.00104 -0.00005 0.00098 2.04725 R10 2.04703 0.00054 0.00092 0.00028 0.00120 2.04823 R11 2.05412 0.00008 0.00087 -0.00129 -0.00042 2.05370 R12 2.05445 -0.00034 -0.00005 -0.00059 -0.00064 2.05381 R13 2.91451 0.00103 0.00136 0.00053 0.00189 2.91640 R14 2.05019 -0.00020 0.00045 -0.00102 -0.00057 2.04962 R15 2.04249 0.00136 0.00115 0.00034 0.00148 2.04397 R16 2.94437 -0.00071 -0.00354 -0.00068 -0.00422 2.94015 R17 2.04634 0.00058 0.00081 0.00043 0.00124 2.04757 R18 2.04686 0.00010 0.00065 -0.00007 0.00058 2.04743 R19 2.04667 0.00022 0.00035 0.00101 0.00136 2.04804 A1 1.85280 0.00026 0.00002 0.00364 0.00365 1.85645 A2 1.89014 0.00010 -0.00006 -0.00004 -0.00009 1.89004 A3 1.89726 -0.00031 -0.00170 -0.00389 -0.00559 1.89167 A4 1.89696 0.00021 -0.00053 0.00232 0.00179 1.89875 A5 1.91954 -0.00057 0.00091 -0.00259 -0.00168 1.91785 A6 2.00121 0.00032 0.00125 0.00085 0.00210 2.00331 A7 1.89511 0.00000 -0.00328 -0.00250 -0.00575 1.88936 A8 1.90484 0.00103 0.00372 0.00433 0.00801 1.91285 A9 1.99548 -0.00094 -0.00418 0.00976 0.00556 2.00104 A10 1.85844 -0.00013 -0.00121 0.00224 0.00104 1.85947 A11 1.87718 0.00017 0.00064 -0.01098 -0.01030 1.86688 A12 1.92743 -0.00010 0.00422 -0.00356 0.00059 1.92801 A13 1.94227 -0.00020 -0.00004 0.00020 0.00016 1.94242 A14 1.94883 -0.00034 -0.00001 -0.00198 -0.00199 1.94684 A15 1.93417 -0.00008 -0.00156 0.00160 0.00004 1.93421 A16 1.88265 0.00017 0.00086 -0.00042 0.00044 1.88308 A17 1.87595 0.00023 0.00031 0.00013 0.00044 1.87638 A18 1.87687 0.00027 0.00052 0.00051 0.00103 1.87790 A19 1.90003 0.00008 0.00405 -0.00854 -0.00446 1.89557 A20 1.88718 -0.00038 -0.00475 0.00692 0.00215 1.88933 A21 2.01859 0.00009 0.00330 -0.00273 0.00059 2.01918 A22 1.86262 0.00015 -0.00171 0.00396 0.00224 1.86486 A23 1.88660 0.00024 0.00118 0.00159 0.00283 1.88943 A24 1.90289 -0.00017 -0.00250 -0.00070 -0.00320 1.89969 A25 1.88508 -0.00009 -0.00198 0.00023 -0.00176 1.88332 A26 1.91261 -0.00090 -0.00010 -0.00022 -0.00027 1.91233 A27 1.97890 0.00136 0.00333 -0.00497 -0.00162 1.97728 A28 1.85617 0.00044 -0.00008 0.00271 0.00262 1.85879 A29 1.90920 -0.00129 -0.00591 0.00280 -0.00313 1.90607 A30 1.91760 0.00042 0.00432 -0.00005 0.00430 1.92190 A31 1.93637 -0.00003 -0.00099 0.00162 0.00063 1.93700 A32 1.94759 -0.00026 0.00032 -0.00164 -0.00131 1.94627 A33 1.94184 0.00024 0.00028 -0.00021 0.00008 1.94192 A34 1.87890 0.00006 -0.00022 0.00036 0.00015 1.87905 A35 1.87713 -0.00015 0.00003 -0.00025 -0.00022 1.87691 A36 1.87892 0.00013 0.00058 0.00013 0.00071 1.87963 D1 0.54372 0.00065 0.04207 -0.00465 0.03743 0.58115 D2 -1.47542 0.00025 0.04331 -0.00829 0.03505 -1.44038 D3 2.63955 0.00026 0.03791 -0.01410 0.02378 2.66334 D4 -1.46190 0.00019 0.04235 -0.01012 0.03224 -1.42966 D5 2.80214 -0.00022 0.04359 -0.01376 0.02986 2.83200 D6 0.63393 -0.00021 0.03819 -0.01957 0.01859 0.65252 D7 2.66545 0.00055 0.04067 -0.00912 0.03156 2.69701 D8 0.64631 0.00015 0.04192 -0.01276 0.02918 0.67548 D9 -1.52190 0.00016 0.03651 -0.01857 0.01791 -1.50399 D10 2.06178 0.00000 0.00455 -0.01031 -0.00576 2.05602 D11 -2.11659 -0.00016 0.00562 -0.01207 -0.00645 -2.12304 D12 -0.02465 -0.00010 0.00522 -0.01166 -0.00644 -0.03109 D13 -2.19977 -0.00018 0.00411 -0.00959 -0.00548 -2.20525 D14 -0.09495 -0.00034 0.00518 -0.01136 -0.00617 -0.10113 D15 1.99699 -0.00028 0.00479 -0.01095 -0.00616 1.99083 D16 -0.05606 -0.00012 0.00505 -0.00794 -0.00289 -0.05895 D17 2.04876 -0.00028 0.00611 -0.00970 -0.00359 2.04517 D18 -2.14249 -0.00022 0.00572 -0.00930 -0.00358 -2.14606 D19 -3.00111 0.00061 0.02059 -0.00206 0.01851 -2.98260 D20 -0.98387 0.00062 0.01813 0.00183 0.01996 -0.96391 D21 1.15478 0.00016 0.01343 0.00441 0.01786 1.17264 D22 -0.89529 0.00013 0.01428 -0.00685 0.00741 -0.88788 D23 1.12194 0.00014 0.01182 -0.00296 0.00886 1.13080 D24 -3.02259 -0.00031 0.00713 -0.00038 0.00676 -3.01583 D25 1.12597 0.00002 0.01546 -0.01230 0.00315 1.12912 D26 -3.13998 0.00004 0.01300 -0.00840 0.00460 -3.13539 D27 -1.00133 -0.00042 0.00831 -0.00583 0.00249 -0.99884 D28 -3.05987 0.00053 0.03280 0.03549 0.06828 -2.99159 D29 -1.04475 0.00053 0.03156 0.03872 0.07028 -0.97448 D30 1.10467 0.00136 0.03954 0.03497 0.07450 1.17917 D31 1.08887 0.00018 0.02421 0.04730 0.07151 1.16037 D32 3.10398 0.00017 0.02297 0.05052 0.07350 -3.10571 D33 -1.02979 0.00100 0.03095 0.04678 0.07773 -0.95206 D34 -0.92957 -0.00004 0.02691 0.04212 0.06903 -0.86054 D35 1.08554 -0.00004 0.02568 0.04535 0.07102 1.15656 D36 -3.04822 0.00079 0.03365 0.04160 0.07525 -2.97297 D37 2.08563 0.00005 -0.00430 0.00446 0.00017 2.08580 D38 -2.10238 -0.00007 -0.00503 0.00492 -0.00009 -2.10248 D39 -0.00346 0.00009 -0.00387 0.00383 -0.00003 -0.00349 D40 -0.01943 0.00018 0.00022 0.00547 0.00569 -0.01374 D41 2.07574 0.00007 -0.00051 0.00593 0.00542 2.08116 D42 -2.10852 0.00022 0.00065 0.00484 0.00549 -2.10304 D43 -2.05088 0.00015 0.00130 0.00060 0.00189 -2.04900 D44 0.04429 0.00004 0.00058 0.00106 0.00162 0.04591 D45 2.14321 0.00020 0.00173 -0.00003 0.00169 2.14489 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.178742 0.001800 NO RMS Displacement 0.056635 0.001200 NO Predicted change in Energy=-2.349967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372447 1.175593 -2.374278 2 1 0 -1.524693 0.114251 -2.534871 3 1 0 -2.358702 1.610622 -2.250216 4 6 0 -0.719976 1.772121 -3.648766 5 1 0 -1.098126 1.229750 -4.510129 6 1 0 0.351759 1.602187 -3.622728 7 6 0 -0.543463 1.360981 -1.068419 8 1 0 0.406885 1.837785 -1.270558 9 1 0 -1.072908 1.967900 -0.343850 10 1 0 -0.335843 0.403578 -0.604669 11 6 0 -1.024387 3.268977 -3.888895 12 1 0 -0.662094 3.542478 -4.876325 13 1 0 -2.103323 3.399054 -3.902032 14 6 0 -0.416688 4.248318 -2.862567 15 1 0 -0.828679 5.232715 -3.056507 16 1 0 -0.735214 3.972796 -1.866306 17 6 0 1.136120 4.321505 -2.926825 18 1 0 1.467777 5.325731 -3.162550 19 1 0 1.586578 4.039703 -1.982606 20 1 0 1.529535 3.660063 -3.689902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084166 0.000000 3 H 1.085054 1.736584 0.000000 4 C 1.551092 2.153339 2.160428 0.000000 5 H 2.154077 2.308234 2.615592 1.085869 0.000000 6 H 2.171058 2.630297 3.038167 1.085435 1.740217 7 C 1.557835 2.160470 2.180381 2.618852 3.488587 8 H 2.196068 2.880981 2.942754 2.632489 3.623477 9 H 2.200026 2.905288 2.327047 3.329469 4.231239 10 H 2.191362 2.285334 2.873454 3.359612 4.064019 11 C 2.607195 3.469292 2.686225 1.546255 2.133030 12 H 3.516672 4.240192 3.675186 2.155090 2.381792 13 H 2.794994 3.604701 2.447897 2.150512 2.466998 14 C 3.254772 4.292502 3.332242 2.615653 3.505791 15 H 4.149863 5.191841 4.013805 3.512591 4.267242 16 H 2.913494 3.994825 2.891879 2.832025 3.826984 17 C 4.061401 4.993449 4.474423 3.235065 4.130091 18 H 5.090372 6.042216 5.410760 4.201286 5.017658 19 H 4.136709 5.039263 4.640828 3.638434 4.635930 20 H 4.040415 4.820289 4.625072 2.937059 3.672029 6 7 8 9 10 6 H 0.000000 7 C 2.717369 0.000000 8 H 2.364582 1.082295 0.000000 9 H 3.593670 1.083358 1.750858 0.000000 10 H 3.319358 1.083877 1.746998 1.748827 0.000000 11 C 2.177799 3.439014 3.309462 3.776572 4.412566 12 H 2.522723 4.390119 4.129195 4.815744 5.310948 13 H 3.055187 3.823122 3.957696 3.971223 4.792646 14 C 2.858385 3.401728 3.003904 3.460472 4.459447 15 H 3.859375 4.361670 4.030110 4.251725 5.438286 16 H 3.144251 2.737694 2.493507 2.539984 3.806644 17 C 2.914479 3.878062 3.073088 4.134128 4.786359 18 H 3.914338 4.914235 4.107419 5.067067 5.832957 19 H 3.186889 3.542366 2.597524 3.748433 4.337720 20 H 2.372029 4.056509 3.230211 4.564229 4.858290 11 12 13 14 15 11 C 0.000000 12 H 1.086774 0.000000 13 H 1.086828 1.745554 0.000000 14 C 1.543293 2.147942 2.155568 0.000000 15 H 2.141831 2.489255 2.387874 1.084614 0.000000 16 H 2.160983 3.041502 2.518944 1.081623 1.735716 17 C 2.588664 2.764236 3.506555 1.555859 2.169691 18 H 3.311901 3.263949 4.124520 2.191350 2.300784 19 H 3.323415 3.698292 4.208324 2.197937 2.900001 20 H 2.591344 2.494927 3.648394 2.195065 2.904410 16 17 18 19 20 16 H 0.000000 17 C 2.179034 0.000000 18 H 2.892032 1.083528 0.000000 19 H 2.325665 1.083455 1.749357 0.000000 20 H 2.924447 1.083774 1.748246 1.749926 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.788939 0.294697 0.104857 2 1 0 -2.708323 0.617860 -0.370235 3 1 0 -1.829576 0.656191 1.127115 4 6 0 -0.600088 0.978242 -0.619908 5 1 0 -0.922968 1.960804 -0.950713 6 1 0 -0.348632 0.418039 -1.514957 7 6 0 -1.751680 -1.262659 0.094641 8 1 0 -0.912098 -1.631940 -0.479899 9 1 0 -1.671771 -1.665306 1.097215 10 1 0 -2.653896 -1.666735 -0.349790 11 6 0 0.655782 1.187735 0.257480 12 1 0 1.359787 1.810718 -0.287814 13 1 0 0.362897 1.744766 1.143555 14 6 0 1.387417 -0.098287 0.696357 15 1 0 2.145012 0.179826 1.420988 16 1 0 0.695321 -0.751243 1.210710 17 6 0 2.061366 -0.855816 -0.483745 18 1 0 3.132278 -0.929590 -0.336313 19 1 0 1.673120 -1.862423 -0.583143 20 1 0 1.895701 -0.344436 -1.424815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956173 2.1723070 1.7619566 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.7264573681 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.055066404 A.U. after 9 cycles Convg = 0.4960D-08 -V/T = 2.0016 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 0.000174206 0.000513906 -0.000279670 2 1 0.000319072 0.000036119 -0.000621598 3 1 0.000075712 -0.000182085 -0.000142223 4 6 -0.000612904 0.000258058 -0.000075724 5 1 -0.000096989 -0.000574968 -0.000112248 6 1 -0.000225444 0.000247041 0.000330091 7 6 0.000067616 0.000366311 -0.000082531 8 1 0.000259039 -0.000119898 -0.000068194 9 1 0.000175205 0.000438167 0.000029552 10 1 -0.000300905 -0.000014242 0.000219994 11 6 -0.000189479 -0.000243769 0.000553737 12 1 -0.000086769 0.000081057 -0.000090142 13 1 0.000096859 -0.000567862 0.000066266 14 6 0.000039782 -0.000108493 -0.000115501 15 1 0.000224901 0.000163047 -0.000054962 16 1 -0.000246937 -0.000192550 0.000202675 17 6 0.000068164 -0.000063645 0.000178204 18 1 0.000071299 0.000096964 0.000122745 19 1 0.000187283 -0.000169249 0.000034658 20 1 0.000000289 0.000036090 -0.000095130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621598 RMS 0.000247950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001767681 RMS 0.000402822 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.82D-04 DEPred=-2.35D-04 R= 7.73D-01 SS= 1.41D+00 RLast= 2.39D-01 DXNew= 2.4000D+00 7.1649D-01 Trust test= 7.73D-01 RLast= 2.39D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00240 0.00312 0.00653 0.02164 0.02680 Eigenvalues --- 0.03378 0.03702 0.04364 0.04582 0.04713 Eigenvalues --- 0.04907 0.05487 0.05642 0.07008 0.07029 Eigenvalues --- 0.07061 0.07083 0.08669 0.08778 0.09018 Eigenvalues --- 0.09505 0.12425 0.12559 0.12982 0.13199 Eigenvalues --- 0.15975 0.15994 0.16002 0.16027 0.16048 Eigenvalues --- 0.16536 0.21583 0.22091 0.23339 0.26477 Eigenvalues --- 0.27669 0.28714 0.33970 0.36940 0.37087 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37347 0.37540 Eigenvalues --- 0.37958 0.39285 0.41073 0.53935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.17913341D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81551 0.18449 Iteration 1 RMS(Cart)= 0.01470500 RMS(Int)= 0.00003955 Iteration 2 RMS(Cart)= 0.00007198 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04878 0.00001 0.00017 -0.00020 -0.00003 2.04875 R2 2.05045 -0.00016 -0.00018 0.00015 -0.00003 2.05042 R3 2.93114 -0.00150 -0.00185 0.00048 -0.00137 2.92977 R4 2.94388 0.00027 0.00100 0.00128 0.00228 2.94616 R5 2.05199 0.00041 0.00053 -0.00008 0.00045 2.05244 R6 2.05118 -0.00025 -0.00012 -0.00024 -0.00037 2.05081 R7 2.92200 -0.00109 -0.00094 -0.00064 -0.00158 2.92042 R8 2.04524 0.00019 0.00003 -0.00019 -0.00016 2.04508 R9 2.04725 0.00018 -0.00018 0.00079 0.00061 2.04786 R10 2.04823 0.00005 -0.00022 0.00063 0.00041 2.04864 R11 2.05370 0.00007 0.00008 0.00013 0.00021 2.05392 R12 2.05381 -0.00016 0.00012 -0.00043 -0.00032 2.05349 R13 2.91640 0.00017 -0.00035 0.00125 0.00090 2.91731 R14 2.04962 0.00007 0.00011 0.00009 0.00020 2.04982 R15 2.04397 0.00031 -0.00027 0.00103 0.00076 2.04473 R16 2.94015 0.00031 0.00078 0.00174 0.00252 2.94266 R17 2.04757 0.00008 -0.00023 0.00068 0.00045 2.04803 R18 2.04743 0.00015 -0.00011 0.00053 0.00043 2.04786 R19 2.04804 0.00005 -0.00025 0.00056 0.00031 2.04835 A1 1.85645 -0.00004 -0.00067 0.00161 0.00093 1.85738 A2 1.89004 -0.00011 0.00002 -0.00015 -0.00014 1.88990 A3 1.89167 0.00061 0.00103 0.00031 0.00135 1.89301 A4 1.89875 0.00004 -0.00033 -0.00125 -0.00158 1.89717 A5 1.91785 0.00017 0.00031 -0.00083 -0.00052 1.91733 A6 2.00331 -0.00063 -0.00039 0.00045 0.00006 2.00337 A7 1.88936 0.00035 0.00106 0.00016 0.00123 1.89059 A8 1.91285 0.00042 -0.00148 0.00043 -0.00105 1.91179 A9 2.00104 -0.00177 -0.00103 -0.00328 -0.00431 1.99673 A10 1.85947 -0.00019 -0.00019 0.00213 0.00194 1.86141 A11 1.86688 0.00103 0.00190 0.00299 0.00490 1.87178 A12 1.92801 0.00028 -0.00011 -0.00192 -0.00203 1.92598 A13 1.94242 -0.00004 -0.00003 -0.00006 -0.00009 1.94233 A14 1.94684 0.00014 0.00037 0.00023 0.00060 1.94744 A15 1.93421 0.00001 -0.00001 0.00013 0.00012 1.93434 A16 1.88308 -0.00011 -0.00008 -0.00055 -0.00063 1.88245 A17 1.87638 0.00004 -0.00008 0.00011 0.00003 1.87641 A18 1.87790 -0.00005 -0.00019 0.00012 -0.00007 1.87784 A19 1.89557 0.00052 0.00082 0.00097 0.00179 1.89736 A20 1.88933 0.00013 -0.00040 -0.00208 -0.00248 1.88685 A21 2.01918 -0.00160 -0.00011 -0.00346 -0.00357 2.01561 A22 1.86486 -0.00020 -0.00041 0.00194 0.00153 1.86638 A23 1.88943 0.00052 -0.00052 0.00236 0.00184 1.89126 A24 1.89969 0.00071 0.00059 0.00068 0.00126 1.90095 A25 1.88332 0.00024 0.00032 0.00168 0.00201 1.88532 A26 1.91233 -0.00030 0.00005 -0.00254 -0.00249 1.90985 A27 1.97728 0.00009 0.00030 0.00071 0.00101 1.97829 A28 1.85879 0.00006 -0.00048 0.00072 0.00024 1.85903 A29 1.90607 -0.00014 0.00058 -0.00219 -0.00161 1.90446 A30 1.92190 0.00006 -0.00079 0.00161 0.00082 1.92272 A31 1.93700 0.00004 -0.00012 0.00036 0.00024 1.93724 A32 1.94627 0.00018 0.00024 0.00069 0.00093 1.94720 A33 1.94192 -0.00006 -0.00001 0.00015 0.00013 1.94206 A34 1.87905 -0.00009 -0.00003 -0.00050 -0.00053 1.87852 A35 1.87691 0.00000 0.00004 -0.00045 -0.00041 1.87650 A36 1.87963 -0.00008 -0.00013 -0.00033 -0.00046 1.87917 D1 0.58115 -0.00010 -0.00691 0.01082 0.00392 0.58507 D2 -1.44038 -0.00029 -0.00647 0.00797 0.00150 -1.43887 D3 2.66334 0.00033 -0.00439 0.01266 0.00827 2.67161 D4 -1.42966 -0.00001 -0.00595 0.00967 0.00372 -1.42594 D5 2.83200 -0.00020 -0.00551 0.00681 0.00130 2.83330 D6 0.65252 0.00042 -0.00343 0.01150 0.00807 0.66059 D7 2.69701 0.00018 -0.00582 0.01141 0.00559 2.70260 D8 0.67548 -0.00001 -0.00538 0.00856 0.00317 0.67866 D9 -1.50399 0.00061 -0.00330 0.01324 0.00994 -1.49405 D10 2.05602 -0.00035 0.00106 -0.00934 -0.00828 2.04774 D11 -2.12304 -0.00042 0.00119 -0.00993 -0.00874 -2.13178 D12 -0.03109 -0.00038 0.00119 -0.00953 -0.00834 -0.03943 D13 -2.20525 0.00004 0.00101 -0.00770 -0.00669 -2.21194 D14 -0.10113 -0.00003 0.00114 -0.00829 -0.00715 -0.10827 D15 1.99083 0.00001 0.00114 -0.00789 -0.00675 1.98408 D16 -0.05895 -0.00024 0.00053 -0.00967 -0.00914 -0.06809 D17 2.04517 -0.00031 0.00066 -0.01026 -0.00960 2.03557 D18 -2.14606 -0.00027 0.00066 -0.00986 -0.00920 -2.15526 D19 -2.98260 -0.00031 -0.00342 -0.00428 -0.00769 -2.99028 D20 -0.96391 -0.00021 -0.00368 -0.00258 -0.00626 -0.97018 D21 1.17264 -0.00029 -0.00329 -0.00571 -0.00900 1.16364 D22 -0.88788 -0.00024 -0.00137 -0.00398 -0.00535 -0.89323 D23 1.13080 -0.00014 -0.00163 -0.00229 -0.00393 1.12688 D24 -3.01583 -0.00021 -0.00125 -0.00542 -0.00667 -3.02250 D25 1.12912 0.00025 -0.00058 -0.00078 -0.00137 1.12775 D26 -3.13539 0.00035 -0.00085 0.00091 0.00006 -3.13533 D27 -0.99884 0.00027 -0.00046 -0.00222 -0.00268 -1.00151 D28 -2.99159 0.00003 -0.01260 0.00299 -0.00961 -3.00120 D29 -0.97448 0.00007 -0.01296 0.00342 -0.00954 -0.98402 D30 1.17917 -0.00001 -0.01375 0.00412 -0.00962 1.16955 D31 1.16037 0.00005 -0.01319 0.00228 -0.01091 1.14946 D32 -3.10571 0.00009 -0.01356 0.00272 -0.01084 -3.11655 D33 -0.95206 0.00000 -0.01434 0.00342 -0.01092 -0.96298 D34 -0.86054 -0.00037 -0.01274 -0.00165 -0.01439 -0.87493 D35 1.15656 -0.00033 -0.01310 -0.00121 -0.01432 1.14225 D36 -2.97297 -0.00041 -0.01388 -0.00051 -0.01440 -2.98737 D37 2.08580 0.00025 -0.00003 0.00410 0.00406 2.08987 D38 -2.10248 0.00028 0.00002 0.00417 0.00419 -2.09829 D39 -0.00349 0.00026 0.00001 0.00433 0.00433 0.00084 D40 -0.01374 -0.00001 -0.00105 0.00303 0.00198 -0.01176 D41 2.08116 0.00002 -0.00100 0.00311 0.00211 2.08327 D42 -2.10304 0.00000 -0.00101 0.00326 0.00225 -2.10079 D43 -2.04900 -0.00003 -0.00035 0.00251 0.00216 -2.04683 D44 0.04591 0.00000 -0.00030 0.00259 0.00229 0.04819 D45 2.14489 -0.00002 -0.00031 0.00274 0.00243 2.14732 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.050684 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-4.139125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366815 1.179546 -2.377556 2 1 0 -1.514174 0.116578 -2.531721 3 1 0 -2.354465 1.611243 -2.253106 4 6 0 -0.723051 1.772005 -3.657478 5 1 0 -1.104374 1.226142 -4.515529 6 1 0 0.349162 1.605902 -3.634695 7 6 0 -0.533896 1.378672 -1.074788 8 1 0 0.416400 1.852083 -1.284534 9 1 0 -1.060421 1.994721 -0.355331 10 1 0 -0.326185 0.426133 -0.600676 11 6 0 -1.030237 3.268186 -3.892862 12 1 0 -0.669999 3.547039 -4.879670 13 1 0 -2.109555 3.393916 -3.902691 14 6 0 -0.422365 4.241572 -2.860272 15 1 0 -0.825738 5.229923 -3.052792 16 1 0 -0.750188 3.963639 -1.867266 17 6 0 1.132570 4.306043 -2.913784 18 1 0 1.472008 5.309918 -3.140877 19 1 0 1.576062 4.015529 -1.968648 20 1 0 1.527370 3.647318 -3.678726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084150 0.000000 3 H 1.085036 1.737164 0.000000 4 C 1.550367 2.152589 2.158614 0.000000 5 H 2.154524 2.309667 2.613349 1.086106 0.000000 6 H 2.169506 2.628052 3.036185 1.085242 1.741509 7 C 1.559041 2.162516 2.181053 2.619308 3.491047 8 H 2.197012 2.880029 2.945136 2.633557 3.625450 9 H 2.201769 2.910325 2.328767 3.326799 4.230827 10 H 2.192680 2.288248 2.872095 3.363467 4.070832 11 C 2.602278 3.466919 2.681015 1.545421 2.136153 12 H 3.514420 4.241881 3.671998 2.155763 2.389109 13 H 2.789468 3.602079 2.441113 2.147817 2.466820 14 C 3.240525 4.279668 3.319682 2.612415 3.506826 15 H 4.141771 5.185726 4.008909 3.511892 4.271709 16 H 2.896861 3.978071 2.873385 2.829992 3.825263 17 C 4.038497 4.970195 4.456216 3.227656 4.129806 18 H 5.069670 6.021555 5.395390 4.195473 5.020422 19 H 4.107376 5.006838 4.616335 3.629252 4.631633 20 H 4.019856 4.799242 4.609407 2.929444 3.672656 6 7 8 9 10 6 H 0.000000 7 C 2.717452 0.000000 8 H 2.363976 1.082208 0.000000 9 H 3.590590 1.083681 1.750646 0.000000 10 H 3.324638 1.084093 1.747120 1.749219 0.000000 11 C 2.175448 3.429017 3.301739 3.759887 4.405842 12 H 2.521243 4.381491 4.120454 4.799142 5.307359 13 H 3.051901 3.813259 3.951258 3.955021 4.784501 14 C 2.853373 3.375883 2.982638 3.424935 4.435380 15 H 3.853898 4.339333 4.009919 4.218756 5.416533 16 H 3.145043 2.712353 2.481768 2.501765 3.781267 17 C 2.902448 3.837775 3.031382 4.086209 4.746803 18 H 3.901842 4.873097 4.064104 5.016273 5.791155 19 H 3.176051 3.493412 2.548201 3.692898 4.286451 20 H 2.357432 4.021947 3.192065 4.524675 4.825566 11 12 13 14 15 11 C 0.000000 12 H 1.086886 0.000000 13 H 1.086661 1.746498 0.000000 14 C 1.543772 2.149806 2.156796 0.000000 15 H 2.143817 2.488741 2.396129 1.084718 0.000000 16 H 2.159889 3.042131 2.513049 1.082023 1.736276 17 C 2.591038 2.773095 3.510169 1.557191 2.169758 18 H 3.315928 3.274040 4.132677 2.192887 2.300825 19 H 3.324743 3.706525 4.208408 2.199955 2.901511 20 H 2.594406 2.506143 3.652614 2.196468 2.904057 16 17 18 19 20 16 H 0.000000 17 C 2.181105 0.000000 18 H 2.893563 1.083768 0.000000 19 H 2.329036 1.083681 1.749397 0.000000 20 H 2.927236 1.083938 1.748309 1.749948 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.782934 0.288526 0.103906 2 1 0 -2.705658 0.600880 -0.371905 3 1 0 -1.826471 0.651524 1.125494 4 6 0 -0.602176 0.984269 -0.620931 5 1 0 -0.933640 1.964811 -0.950012 6 1 0 -0.346028 0.426122 -1.515699 7 6 0 -1.726973 -1.269497 0.097501 8 1 0 -0.887715 -1.630118 -0.482820 9 1 0 -1.633642 -1.669111 1.100479 10 1 0 -2.627977 -1.685806 -0.338544 11 6 0 0.651303 1.195498 0.257987 12 1 0 1.356330 1.819966 -0.284505 13 1 0 0.353297 1.750306 1.143545 14 6 0 1.380067 -0.092919 0.696297 15 1 0 2.144264 0.181878 1.415395 16 1 0 0.686088 -0.739529 1.216934 17 6 0 2.043941 -0.858977 -0.485765 18 1 0 3.115078 -0.940970 -0.342596 19 1 0 1.647868 -1.863060 -0.582251 20 1 0 1.878831 -0.348287 -1.427495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638790 2.2005298 1.7763688 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0608654971 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.055121079 A.U. after 8 cycles Convg = 0.5330D-08 -V/T = 2.0016 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 0.000191936 0.000394468 0.000185326 2 1 0.000330297 0.000001704 -0.000385053 3 1 -0.000027032 -0.000367749 -0.000003176 4 6 -0.000092444 0.000314327 0.000419924 5 1 -0.000042221 -0.000214576 -0.000019279 6 1 -0.000150510 -0.000081329 0.000084180 7 6 -0.000191490 0.000063980 -0.000262060 8 1 0.000236697 -0.000263587 -0.000116607 9 1 0.000185136 0.000240188 -0.000200890 10 1 -0.000397700 0.000080551 0.000122091 11 6 0.000011279 -0.000186351 0.000312480 12 1 -0.000104770 0.000088219 0.000030990 13 1 0.000044696 -0.000067778 -0.000018615 14 6 0.000311371 0.000005914 -0.000005412 15 1 0.000056777 -0.000034970 -0.000148656 16 1 0.000089661 0.000132825 -0.000099325 17 6 -0.000211512 -0.000086159 0.000064729 18 1 -0.000107182 -0.000028866 0.000160249 19 1 -0.000033446 -0.000125940 -0.000080536 20 1 -0.000099544 0.000135128 -0.000040361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419924 RMS 0.000183243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000738458 RMS 0.000149350 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.47D-05 DEPred=-4.14D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.15D-02 DXNew= 2.4000D+00 1.5462D-01 Trust test= 1.32D+00 RLast= 5.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00244 0.00319 0.00653 0.01003 0.02680 Eigenvalues --- 0.03390 0.03763 0.04363 0.04584 0.04710 Eigenvalues --- 0.05292 0.05516 0.05727 0.07018 0.07035 Eigenvalues --- 0.07058 0.07082 0.08544 0.08777 0.09037 Eigenvalues --- 0.09326 0.12415 0.12590 0.12981 0.13374 Eigenvalues --- 0.15975 0.15990 0.16002 0.16016 0.16040 Eigenvalues --- 0.16467 0.21724 0.22443 0.22741 0.26994 Eigenvalues --- 0.27668 0.29046 0.33887 0.36744 0.37059 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37313 0.37559 Eigenvalues --- 0.37806 0.38839 0.42438 0.53956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.16620831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44888 -0.45212 0.00323 Iteration 1 RMS(Cart)= 0.01205985 RMS(Int)= 0.00007439 Iteration 2 RMS(Cart)= 0.00010420 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04875 0.00001 -0.00001 -0.00043 -0.00044 2.04831 R2 2.05042 -0.00012 -0.00002 -0.00031 -0.00033 2.05010 R3 2.92977 -0.00074 -0.00065 -0.00080 -0.00144 2.92832 R4 2.94616 -0.00046 0.00104 -0.00153 -0.00049 2.94567 R5 2.05244 0.00014 0.00021 -0.00047 -0.00026 2.05219 R6 2.05081 -0.00013 -0.00017 -0.00043 -0.00060 2.05021 R7 2.92042 -0.00018 -0.00072 0.00073 0.00001 2.92043 R8 2.04508 0.00012 -0.00007 0.00043 0.00036 2.04544 R9 2.04786 -0.00009 0.00027 -0.00016 0.00011 2.04798 R10 2.04864 -0.00009 0.00018 -0.00017 0.00001 2.04865 R11 2.05392 -0.00004 0.00010 -0.00047 -0.00038 2.05354 R12 2.05349 -0.00005 -0.00014 -0.00054 -0.00068 2.05282 R13 2.91731 -0.00010 0.00040 0.00014 0.00054 2.91784 R14 2.04982 -0.00003 0.00009 -0.00035 -0.00026 2.04956 R15 2.04473 -0.00015 0.00033 -0.00018 0.00015 2.04488 R16 2.94266 -0.00046 0.00114 -0.00137 -0.00023 2.94244 R17 2.04803 -0.00009 0.00020 -0.00011 0.00009 2.04812 R18 2.04786 -0.00005 0.00019 -0.00010 0.00009 2.04795 R19 2.04835 -0.00009 0.00013 -0.00005 0.00009 2.04844 A1 1.85738 -0.00003 0.00041 0.00101 0.00141 1.85880 A2 1.88990 -0.00007 -0.00006 -0.00195 -0.00201 1.88789 A3 1.89301 0.00020 0.00062 0.00192 0.00254 1.89555 A4 1.89717 0.00002 -0.00071 -0.00064 -0.00136 1.89582 A5 1.91733 0.00012 -0.00023 0.00111 0.00088 1.91821 A6 2.00337 -0.00023 0.00002 -0.00131 -0.00129 2.00208 A7 1.89059 -0.00002 0.00057 -0.00175 -0.00117 1.88942 A8 1.91179 0.00004 -0.00050 0.00053 0.00002 1.91181 A9 1.99673 -0.00033 -0.00195 -0.00167 -0.00363 1.99310 A10 1.86141 -0.00005 0.00087 0.00113 0.00199 1.86340 A11 1.87178 0.00023 0.00223 0.00137 0.00360 1.87538 A12 1.92598 0.00015 -0.00091 0.00056 -0.00037 1.92561 A13 1.94233 -0.00005 -0.00004 -0.00005 -0.00009 1.94224 A14 1.94744 0.00001 0.00028 0.00001 0.00029 1.94773 A15 1.93434 -0.00009 0.00005 -0.00027 -0.00021 1.93412 A16 1.88245 0.00003 -0.00029 -0.00015 -0.00044 1.88201 A17 1.87641 0.00008 0.00001 0.00054 0.00056 1.87697 A18 1.87784 0.00003 -0.00003 -0.00006 -0.00009 1.87774 A19 1.89736 0.00013 0.00082 0.00004 0.00086 1.89823 A20 1.88685 0.00000 -0.00112 0.00058 -0.00055 1.88631 A21 2.01561 -0.00018 -0.00160 -0.00303 -0.00463 2.01098 A22 1.86638 -0.00005 0.00068 0.00053 0.00121 1.86759 A23 1.89126 0.00000 0.00082 0.00074 0.00156 1.89282 A24 1.90095 0.00011 0.00058 0.00137 0.00194 1.90289 A25 1.88532 0.00003 0.00091 0.00096 0.00187 1.88719 A26 1.90985 0.00001 -0.00112 -0.00135 -0.00246 1.90738 A27 1.97829 -0.00002 0.00046 -0.00064 -0.00018 1.97810 A28 1.85903 0.00002 0.00010 0.00123 0.00133 1.86036 A29 1.90446 0.00000 -0.00071 0.00009 -0.00062 1.90384 A30 1.92272 -0.00004 0.00035 -0.00014 0.00021 1.92293 A31 1.93724 -0.00010 0.00011 -0.00037 -0.00026 1.93698 A32 1.94720 0.00001 0.00042 0.00025 0.00067 1.94787 A33 1.94206 -0.00007 0.00006 -0.00022 -0.00016 1.94189 A34 1.87852 0.00005 -0.00024 0.00011 -0.00013 1.87839 A35 1.87650 0.00008 -0.00018 0.00016 -0.00002 1.87648 A36 1.87917 0.00004 -0.00021 0.00010 -0.00011 1.87906 D1 0.58507 -0.00006 0.00164 0.00192 0.00355 0.58862 D2 -1.43887 -0.00001 0.00056 0.00126 0.00183 -1.43705 D3 2.67161 0.00001 0.00364 0.00135 0.00498 2.67659 D4 -1.42594 0.00000 0.00157 0.00210 0.00366 -1.42228 D5 2.83330 0.00006 0.00049 0.00144 0.00193 2.83523 D6 0.66059 0.00007 0.00356 0.00153 0.00509 0.66568 D7 2.70260 -0.00001 0.00241 0.00207 0.00447 2.70707 D8 0.67866 0.00005 0.00133 0.00141 0.00274 0.68140 D9 -1.49405 0.00006 0.00440 0.00150 0.00590 -1.48815 D10 2.04774 -0.00032 -0.00370 -0.02087 -0.02457 2.02317 D11 -2.13178 -0.00030 -0.00390 -0.02109 -0.02500 -2.15678 D12 -0.03943 -0.00033 -0.00372 -0.02135 -0.02507 -0.06450 D13 -2.21194 -0.00017 -0.00299 -0.01797 -0.02096 -2.23289 D14 -0.10827 -0.00016 -0.00319 -0.01819 -0.02138 -0.12965 D15 1.98408 -0.00018 -0.00301 -0.01845 -0.02145 1.96262 D16 -0.06809 -0.00022 -0.00409 -0.01890 -0.02300 -0.09109 D17 2.03557 -0.00021 -0.00430 -0.01913 -0.02342 2.01215 D18 -2.15526 -0.00023 -0.00412 -0.01938 -0.02349 -2.17876 D19 -2.99028 0.00000 -0.00351 0.01370 0.01020 -2.98009 D20 -0.97018 0.00000 -0.00288 0.01466 0.01179 -0.95839 D21 1.16364 0.00003 -0.00410 0.01481 0.01072 1.17435 D22 -0.89323 -0.00007 -0.00243 0.01142 0.00899 -0.88424 D23 1.12688 -0.00006 -0.00179 0.01238 0.01058 1.13745 D24 -3.02250 -0.00004 -0.00301 0.01252 0.00951 -3.01299 D25 1.12775 0.00008 -0.00062 0.01382 0.01319 1.14094 D26 -3.13533 0.00008 0.00001 0.01478 0.01478 -3.12054 D27 -1.00151 0.00011 -0.00121 0.01492 0.01371 -0.98780 D28 -3.00120 -0.00001 -0.00453 -0.00100 -0.00554 -3.00673 D29 -0.98402 0.00004 -0.00451 0.00026 -0.00425 -0.98827 D30 1.16955 -0.00002 -0.00456 -0.00138 -0.00594 1.16361 D31 1.14946 -0.00005 -0.00513 0.00047 -0.00466 1.14480 D32 -3.11655 0.00000 -0.00510 0.00173 -0.00337 -3.11992 D33 -0.96298 -0.00006 -0.00515 0.00008 -0.00507 -0.96804 D34 -0.87493 -0.00004 -0.00668 -0.00131 -0.00799 -0.88291 D35 1.14225 0.00001 -0.00666 -0.00004 -0.00670 1.13555 D36 -2.98737 -0.00006 -0.00671 -0.00169 -0.00840 -2.99576 D37 2.08987 0.00011 0.00182 0.00819 0.01001 2.09988 D38 -2.09829 0.00011 0.00188 0.00824 0.01012 -2.08817 D39 0.00084 0.00012 0.00194 0.00838 0.01033 0.01116 D40 -0.01176 0.00008 0.00087 0.00732 0.00819 -0.00356 D41 2.08327 0.00008 0.00093 0.00737 0.00830 2.09157 D42 -2.10079 0.00009 0.00099 0.00751 0.00850 -2.09228 D43 -2.04683 0.00007 0.00097 0.00586 0.00683 -2.04001 D44 0.04819 0.00007 0.00102 0.00591 0.00693 0.05513 D45 2.14732 0.00008 0.00109 0.00606 0.00714 2.15446 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.046208 0.001800 NO RMS Displacement 0.012053 0.001200 NO Predicted change in Energy=-3.354807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363383 1.177276 -2.381760 2 1 0 -1.499467 0.113241 -2.537292 3 1 0 -2.355209 1.600857 -2.264330 4 6 0 -0.718599 1.773635 -3.658426 5 1 0 -1.093933 1.225008 -4.517183 6 1 0 0.354403 1.615642 -3.630724 7 6 0 -0.538467 1.387569 -1.075966 8 1 0 0.417877 1.849195 -1.285477 9 1 0 -1.064157 2.019174 -0.369410 10 1 0 -0.343709 0.440070 -0.586495 11 6 0 -1.035400 3.268574 -3.888935 12 1 0 -0.684379 3.551811 -4.877595 13 1 0 -2.115090 3.388262 -3.888789 14 6 0 -0.421294 4.238131 -2.856006 15 1 0 -0.823330 5.228156 -3.041821 16 1 0 -0.744978 3.954547 -1.863152 17 6 0 1.133347 4.300403 -2.916699 18 1 0 1.473290 5.306656 -3.132458 19 1 0 1.581812 3.996761 -1.978005 20 1 0 1.522777 3.651140 -3.692474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083918 0.000000 3 H 1.084864 1.737758 0.000000 4 C 1.549603 2.150257 2.156815 0.000000 5 H 2.152885 2.306610 2.609105 1.085970 0.000000 6 H 2.168609 2.624812 3.034675 1.084925 1.742435 7 C 1.558784 2.164002 2.181342 2.617364 3.489547 8 H 2.196862 2.873463 2.951243 2.632143 3.622030 9 H 2.201790 2.919210 2.330778 3.316222 4.223222 10 H 2.192301 2.290895 2.865081 3.369822 4.077900 11 C 2.598592 3.463874 2.676288 1.545425 2.138758 12 H 3.511219 4.238532 3.664294 2.156259 2.389905 13 H 2.779327 3.596011 2.427208 2.147155 2.473320 14 C 3.237480 4.275366 3.323450 2.608833 3.505833 15 H 4.139683 5.184021 4.013533 3.510682 4.274940 16 H 2.892164 3.972322 2.879869 2.824903 3.823092 17 C 4.034073 4.960644 4.459054 3.219382 4.120726 18 H 5.065771 6.013573 5.398518 4.190853 5.016766 19 H 4.097156 4.988869 4.617626 3.613585 4.614071 20 H 4.020932 4.794281 4.613245 2.924029 3.662435 6 7 8 9 10 6 H 0.000000 7 C 2.715883 0.000000 8 H 2.357703 1.082399 0.000000 9 H 3.579291 1.083742 1.750571 0.000000 10 H 3.337163 1.084097 1.747634 1.749211 0.000000 11 C 2.174951 3.420222 3.302219 3.734821 4.402838 12 H 2.526363 4.376942 4.125189 4.776708 5.311547 13 H 3.050766 3.794797 3.944855 3.919807 4.768099 14 C 2.842419 3.362734 2.979561 3.394143 4.425152 15 H 3.845013 4.323870 4.005337 4.182983 5.402262 16 H 3.131042 2.692895 2.473549 2.465524 3.760640 17 C 2.885226 3.829865 3.030050 4.064691 4.744862 18 H 3.888928 4.861643 4.059467 4.988047 5.785073 19 H 3.147657 3.480969 2.538972 3.674178 4.277147 20 H 2.347800 4.027231 3.203349 4.516447 4.841678 11 12 13 14 15 11 C 0.000000 12 H 1.086687 0.000000 13 H 1.086303 1.746832 0.000000 14 C 1.544056 2.151063 2.158208 0.000000 15 H 2.145353 2.489881 2.402334 1.084578 0.000000 16 H 2.158402 3.041831 2.510197 1.082104 1.737090 17 C 2.591019 2.776623 3.511311 1.557072 2.169094 18 H 3.319572 3.283370 4.138688 2.192628 2.299747 19 H 3.321402 3.706916 4.205763 2.200359 2.903919 20 H 2.594074 2.507172 3.652631 2.196280 2.900783 16 17 18 19 20 16 H 0.000000 17 C 2.181211 0.000000 18 H 2.891375 1.083816 0.000000 19 H 2.330005 1.083727 1.749389 0.000000 20 H 2.929365 1.083985 1.748370 1.749955 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.782797 0.287228 0.097023 2 1 0 -2.701695 0.594289 -0.389002 3 1 0 -1.834364 0.657284 1.115516 4 6 0 -0.599750 0.982582 -0.622804 5 1 0 -0.932398 1.960913 -0.956785 6 1 0 -0.335982 0.421055 -1.512847 7 6 0 -1.718574 -1.270228 0.100852 8 1 0 -0.885999 -1.630555 -0.489548 9 1 0 -1.607658 -1.662419 1.105033 10 1 0 -2.624050 -1.694196 -0.318229 11 6 0 0.646037 1.195346 0.266625 12 1 0 1.351474 1.827870 -0.265502 13 1 0 0.337441 1.740384 1.154183 14 6 0 1.375481 -0.095718 0.696946 15 1 0 2.138146 0.172563 1.419911 16 1 0 0.678785 -0.745878 1.209641 17 6 0 2.042343 -0.852084 -0.489510 18 1 0 3.111955 -0.942634 -0.339882 19 1 0 1.640794 -1.852465 -0.601140 20 1 0 1.887105 -0.328965 -1.426138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670015 2.2075515 1.7833324 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2623502573 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.055178213 A.U. after 8 cycles Convg = 0.6053D-08 -V/T = 2.0016 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 0.000553654 0.000407733 0.000075377 2 1 0.000301686 -0.000218596 0.000014165 3 1 -0.000179804 -0.000550994 0.000209659 4 6 -0.000484524 0.000689962 0.000498196 5 1 0.000029236 0.000002624 -0.000255232 6 1 -0.000034544 -0.000248916 -0.000115650 7 6 -0.000342546 -0.000126692 -0.000037742 8 1 0.000152095 -0.000492577 -0.000110398 9 1 0.000207875 0.000188840 -0.000251626 10 1 -0.000405954 0.000100180 0.000181544 11 6 0.000605930 -0.000511146 0.000275773 12 1 -0.000044382 0.000239922 -0.000024689 13 1 -0.000116676 0.000193272 -0.000069957 14 6 0.000088403 -0.000105335 -0.000030856 15 1 -0.000140813 -0.000044055 -0.000180685 16 1 0.000206491 0.000507945 -0.000203920 17 6 -0.000111326 -0.000039653 -0.000025815 18 1 -0.000099479 -0.000060044 0.000199449 19 1 -0.000105140 -0.000149633 -0.000105780 20 1 -0.000080181 0.000217161 -0.000041814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689962 RMS 0.000266661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001019969 RMS 0.000227305 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.71D-05 DEPred=-3.35D-05 R= 1.70D+00 SS= 1.41D+00 RLast= 8.54D-02 DXNew= 2.4000D+00 2.5617D-01 Trust test= 1.70D+00 RLast= 8.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00097 0.00285 0.00342 0.00651 0.02681 Eigenvalues --- 0.03408 0.03760 0.04410 0.04597 0.04737 Eigenvalues --- 0.05324 0.05518 0.05959 0.07015 0.07044 Eigenvalues --- 0.07062 0.07082 0.08613 0.08812 0.09046 Eigenvalues --- 0.09859 0.12413 0.12577 0.12982 0.13865 Eigenvalues --- 0.15977 0.16001 0.16011 0.16039 0.16086 Eigenvalues --- 0.16531 0.21765 0.22477 0.22963 0.27377 Eigenvalues --- 0.27654 0.29438 0.35810 0.36916 0.37150 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37238 0.37331 0.37833 Eigenvalues --- 0.38416 0.40321 0.53960 0.78685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.03581794D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63431 1.13354 -1.55208 -0.21577 Iteration 1 RMS(Cart)= 0.05419886 RMS(Int)= 0.00174329 Iteration 2 RMS(Cart)= 0.00217862 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00003193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04831 0.00017 -0.00053 -0.00146 -0.00200 2.04631 R2 2.05010 -0.00003 -0.00006 -0.00072 -0.00078 2.04932 R3 2.92832 0.00021 -0.00117 0.00216 0.00099 2.92931 R4 2.94567 -0.00043 0.00255 -0.00178 0.00077 2.94644 R5 2.05219 0.00019 0.00001 -0.00198 -0.00197 2.05022 R6 2.05021 0.00000 -0.00088 -0.00111 -0.00199 2.04822 R7 2.92043 0.00023 -0.00168 0.00491 0.00323 2.92366 R8 2.04544 -0.00005 -0.00010 0.00136 0.00127 2.04670 R9 2.04798 -0.00015 0.00137 -0.00030 0.00106 2.04904 R10 2.04865 -0.00008 0.00098 -0.00023 0.00075 2.04940 R11 2.05354 0.00007 0.00005 -0.00149 -0.00144 2.05210 R12 2.05282 0.00014 -0.00113 -0.00172 -0.00285 2.04997 R13 2.91784 -0.00015 0.00235 0.00076 0.00311 2.92095 R14 2.04956 0.00004 0.00006 -0.00111 -0.00105 2.04851 R15 2.04488 -0.00038 0.00175 -0.00062 0.00113 2.04601 R16 2.94244 -0.00040 0.00340 -0.00094 0.00246 2.94489 R17 2.04812 -0.00013 0.00113 -0.00004 0.00108 2.04920 R18 2.04795 -0.00009 0.00094 -0.00011 0.00082 2.04877 R19 2.04844 -0.00013 0.00090 0.00031 0.00121 2.04964 A1 1.85880 0.00001 0.00333 0.00423 0.00753 1.86632 A2 1.88789 0.00004 -0.00154 -0.00553 -0.00706 1.88084 A3 1.89555 -0.00035 0.00278 0.00400 0.00677 1.90232 A4 1.89582 -0.00009 -0.00326 -0.00190 -0.00517 1.89065 A5 1.91821 -0.00010 -0.00073 0.00143 0.00068 1.91889 A6 2.00208 0.00046 -0.00026 -0.00186 -0.00212 1.99996 A7 1.88942 -0.00015 0.00019 -0.00461 -0.00435 1.88507 A8 1.91181 -0.00033 -0.00013 0.00076 0.00052 1.91233 A9 1.99310 0.00087 -0.00872 -0.00125 -0.01002 1.98308 A10 1.86340 0.00005 0.00491 0.00410 0.00901 1.87241 A11 1.87538 -0.00042 0.00872 0.00300 0.01172 1.88710 A12 1.92561 -0.00007 -0.00370 -0.00164 -0.00544 1.92017 A13 1.94224 -0.00007 -0.00018 -0.00073 -0.00091 1.94134 A14 1.94773 0.00000 0.00081 -0.00001 0.00080 1.94853 A15 1.93412 -0.00004 0.00009 -0.00022 -0.00013 1.93399 A16 1.88201 0.00009 -0.00130 -0.00058 -0.00189 1.88013 A17 1.87697 0.00003 0.00050 0.00190 0.00240 1.87937 A18 1.87774 -0.00001 0.00005 -0.00028 -0.00024 1.87750 A19 1.89823 -0.00015 0.00276 -0.00140 0.00141 1.89963 A20 1.88631 -0.00021 -0.00426 0.00265 -0.00162 1.88469 A21 2.01098 0.00102 -0.00912 -0.01007 -0.01922 1.99176 A22 1.86759 0.00009 0.00395 0.00288 0.00676 1.87435 A23 1.89282 -0.00046 0.00485 0.00258 0.00738 1.90020 A24 1.90289 -0.00034 0.00277 0.00422 0.00685 1.90974 A25 1.88719 -0.00013 0.00435 0.00449 0.00886 1.89606 A26 1.90738 0.00021 -0.00602 -0.00470 -0.01072 1.89667 A27 1.97810 -0.00001 0.00132 -0.00332 -0.00202 1.97609 A28 1.86036 -0.00006 0.00183 0.00407 0.00594 1.86630 A29 1.90384 0.00010 -0.00392 0.00126 -0.00266 1.90118 A30 1.92293 -0.00013 0.00251 -0.00120 0.00127 1.92420 A31 1.93698 -0.00008 0.00040 -0.00055 -0.00015 1.93683 A32 1.94787 -0.00009 0.00178 0.00041 0.00220 1.95007 A33 1.94189 0.00000 0.00015 -0.00086 -0.00071 1.94118 A34 1.87839 0.00007 -0.00098 0.00043 -0.00055 1.87784 A35 1.87648 0.00004 -0.00079 0.00036 -0.00042 1.87605 A36 1.87906 0.00006 -0.00072 0.00027 -0.00046 1.87860 D1 0.58862 -0.00002 0.01726 0.01234 0.02959 0.61821 D2 -1.43705 0.00018 0.01137 0.00962 0.02100 -1.41605 D3 2.67659 -0.00010 0.02291 0.01211 0.03502 2.71161 D4 -1.42228 -0.00002 0.01585 0.01127 0.02711 -1.39518 D5 2.83523 0.00019 0.00997 0.00854 0.01852 2.85375 D6 0.66568 -0.00010 0.02151 0.01103 0.03254 0.69822 D7 2.70707 -0.00014 0.01953 0.01217 0.03168 2.73875 D8 0.68140 0.00006 0.01364 0.00944 0.02309 0.70449 D9 -1.48815 -0.00022 0.02518 0.01193 0.03712 -1.45103 D10 2.02317 -0.00020 -0.03147 -0.08806 -0.11954 1.90362 D11 -2.15678 -0.00013 -0.03269 -0.08932 -0.12203 -2.27880 D12 -0.06450 -0.00016 -0.03203 -0.08983 -0.12188 -0.18638 D13 -2.23289 -0.00044 -0.02630 -0.07993 -0.10622 -2.33911 D14 -0.12965 -0.00037 -0.02753 -0.08118 -0.10870 -0.23835 D15 1.96262 -0.00040 -0.02687 -0.08170 -0.10856 1.85407 D16 -0.09109 -0.00030 -0.03137 -0.08266 -0.11402 -0.20511 D17 2.01215 -0.00023 -0.03259 -0.08391 -0.11651 1.89565 D18 -2.17876 -0.00026 -0.03194 -0.08443 -0.11636 -2.29512 D19 -2.98009 0.00008 -0.00313 0.03081 0.02775 -2.95234 D20 -0.95839 -0.00001 0.00071 0.03488 0.03560 -0.92279 D21 1.17435 0.00008 -0.00526 0.03550 0.03032 1.20467 D22 -0.88424 0.00014 -0.00216 0.02632 0.02415 -0.86009 D23 1.13745 0.00005 0.00168 0.03040 0.03201 1.16946 D24 -3.01299 0.00014 -0.00429 0.03102 0.02672 -2.98626 D25 1.14094 -0.00008 0.00663 0.03203 0.03866 1.17960 D26 -3.12054 -0.00016 0.01047 0.03610 0.04651 -3.07403 D27 -0.98780 -0.00008 0.00450 0.03672 0.04123 -0.94657 D28 -3.00673 0.00002 -0.00577 -0.00361 -0.00937 -3.01610 D29 -0.98827 0.00000 -0.00440 0.00116 -0.00326 -0.99152 D30 1.16361 -0.00001 -0.00471 -0.00623 -0.01092 1.15269 D31 1.14480 -0.00014 -0.00681 0.00318 -0.00358 1.14123 D32 -3.11992 -0.00016 -0.00544 0.00796 0.00253 -3.11738 D33 -0.96804 -0.00017 -0.00575 0.00057 -0.00513 -0.97317 D34 -0.88291 0.00019 -0.01560 -0.00393 -0.01957 -0.90248 D35 1.13555 0.00017 -0.01423 0.00084 -0.01345 1.12210 D36 -2.99576 0.00016 -0.01454 -0.00655 -0.02112 -3.01688 D37 2.09988 0.00003 0.01357 0.03572 0.04930 2.14918 D38 -2.08817 0.00001 0.01380 0.03618 0.04998 -2.03819 D39 0.01116 0.00003 0.01420 0.03620 0.05040 0.06157 D40 -0.00356 0.00013 0.00993 0.03130 0.04123 0.03767 D41 2.09157 0.00011 0.01016 0.03175 0.04191 2.13348 D42 -2.09228 0.00012 0.01056 0.03178 0.04234 -2.04994 D43 -2.04001 0.00021 0.00856 0.02633 0.03489 -2.00512 D44 0.05513 0.00019 0.00879 0.02678 0.03557 0.09069 D45 2.15446 0.00021 0.00919 0.02681 0.03599 2.19046 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.211771 0.001800 NO RMS Displacement 0.054150 0.001200 NO Predicted change in Energy=-1.591761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347991 1.163510 -2.396528 2 1 0 -1.429435 0.095010 -2.552296 3 1 0 -2.358171 1.547378 -2.305872 4 6 0 -0.704835 1.778800 -3.665646 5 1 0 -1.063470 1.223778 -4.526111 6 1 0 0.370777 1.651324 -3.625760 7 6 0 -0.559141 1.425383 -1.077356 8 1 0 0.426146 1.825621 -1.282438 9 1 0 -1.075258 2.131238 -0.436179 10 1 0 -0.431018 0.506282 -0.516134 11 6 0 -1.053810 3.271296 -3.876119 12 1 0 -0.731508 3.570154 -4.869113 13 1 0 -2.133487 3.370869 -3.841981 14 6 0 -0.416933 4.221560 -2.836612 15 1 0 -0.817239 5.217694 -2.986881 16 1 0 -0.720585 3.905771 -1.846501 17 6 0 1.137440 4.281894 -2.930439 18 1 0 1.477691 5.299784 -3.085456 19 1 0 1.608768 3.912917 -2.026495 20 1 0 1.504171 3.685846 -3.759080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082861 0.000000 3 H 1.084453 1.741451 0.000000 4 C 1.550126 2.144701 2.153152 0.000000 5 H 2.149351 2.303040 2.590449 1.084928 0.000000 6 H 2.168671 2.610593 3.033161 1.083874 1.746566 7 C 1.559191 2.168583 2.181890 2.616367 3.491261 8 H 2.197077 2.837381 2.979472 2.638369 3.619749 9 H 2.203146 2.957976 2.341476 3.269692 4.189411 10 H 2.192868 2.304764 2.828597 3.407889 4.122464 11 C 2.592006 3.461560 2.671877 1.547136 2.148235 12 H 3.505091 4.234544 3.647994 2.158238 2.394437 13 H 2.752957 3.590296 2.394834 2.146351 2.494588 14 C 3.226796 4.258451 3.346840 2.595624 3.501302 15 H 4.131177 5.177406 4.038497 3.507043 4.287332 16 H 2.866385 3.939862 2.907701 2.798847 3.806700 17 C 4.023276 4.925631 4.481848 3.193742 4.091729 18 H 5.056468 5.985425 5.422374 4.182986 5.014660 19 H 4.054453 4.907500 4.627141 3.548808 4.540970 20 H 4.043953 4.791291 4.647854 2.919806 3.639079 6 7 8 9 10 6 H 0.000000 7 C 2.722160 0.000000 8 H 2.350447 1.083069 0.000000 9 H 3.534792 1.084305 1.750363 0.000000 10 H 3.409364 1.084496 1.750031 1.749834 0.000000 11 C 2.171736 3.388978 3.317744 3.624001 4.395756 12 H 2.538280 4.359722 4.153046 4.673280 5.331607 13 H 3.045475 3.729159 3.935831 3.775714 4.708026 14 C 2.801670 3.306631 2.977710 3.250371 4.380423 15 H 3.812943 4.253766 3.994657 4.012339 5.333962 16 H 3.072354 2.601917 2.441348 2.294290 3.662001 17 C 2.826861 3.804203 3.042223 3.967706 4.748071 18 H 3.850773 4.815822 4.052953 4.855502 5.763875 19 H 3.033987 3.433441 2.511776 3.592698 4.248185 20 H 2.332732 4.069225 3.279684 4.484633 4.936728 11 12 13 14 15 11 C 0.000000 12 H 1.085924 0.000000 13 H 1.084795 1.749360 0.000000 14 C 1.545700 2.157394 2.163561 0.000000 15 H 2.152945 2.502905 2.423730 1.084024 0.000000 16 H 2.152428 3.041207 2.502868 1.082703 1.740962 17 C 2.591756 2.785318 3.515656 1.558371 2.167873 18 H 3.338924 3.324698 4.163370 2.194104 2.298512 19 H 3.304862 3.697953 4.194553 2.203410 2.917240 20 H 2.593997 2.498764 3.652210 2.197403 2.886485 16 17 18 19 20 16 H 0.000000 17 C 2.183723 0.000000 18 H 2.882828 1.084390 0.000000 19 H 2.336307 1.084163 1.749852 0.000000 20 H 2.942085 1.084625 1.749076 1.750530 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.786008 0.280176 0.066358 2 1 0 -2.686812 0.559994 -0.465470 3 1 0 -1.878025 0.674070 1.072548 4 6 0 -0.590537 0.984093 -0.625192 5 1 0 -0.926282 1.957751 -0.966269 6 1 0 -0.295018 0.419986 -1.502251 7 6 0 -1.685543 -1.275129 0.111186 8 1 0 -0.890527 -1.635438 -0.530036 9 1 0 -1.488350 -1.634361 1.115071 10 1 0 -2.610908 -1.730803 -0.223765 11 6 0 0.627874 1.193825 0.304923 12 1 0 1.335666 1.853787 -0.187736 13 1 0 0.282513 1.699220 1.200514 14 6 0 1.353582 -0.112634 0.699518 15 1 0 2.104885 0.120164 1.445478 16 1 0 0.639408 -0.777861 1.168211 17 6 0 2.040815 -0.821940 -0.505934 18 1 0 3.100441 -0.960670 -0.321956 19 1 0 1.610469 -1.798833 -0.695384 20 1 0 1.941448 -0.237348 -1.414114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5703349 2.2312893 1.8070127 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.8431292422 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.055328201 A.U. after 9 cycles Convg = 0.8063D-08 -V/T = 2.0016 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 0.002568596 0.001597002 -0.000566100 2 1 0.000074513 -0.001084406 0.001106894 3 1 -0.000662396 -0.001448653 0.000780804 4 6 -0.002100761 0.002567434 0.002207750 5 1 0.000242082 0.000348648 -0.001218047 6 1 0.000350372 -0.001177813 -0.000676634 7 6 -0.001060526 -0.000808698 0.000275555 8 1 -0.000051045 -0.001363253 -0.000096051 9 1 0.000372471 -0.000410442 -0.000607145 10 1 -0.000599164 0.000320249 0.000105941 11 6 0.002912107 -0.002373448 0.001002866 12 1 -0.000066749 0.000944792 -0.000171649 13 1 -0.000856171 0.001138332 -0.000329197 14 6 -0.000020944 -0.000656629 -0.000380663 15 1 -0.000884435 -0.000097506 -0.000401093 16 1 0.000917531 0.002445238 -0.001061982 17 6 -0.000149869 0.000025147 -0.000197761 18 1 -0.000297861 -0.000404912 0.000426025 19 1 -0.000472443 -0.000190983 -0.000362663 20 1 -0.000215309 0.000629900 0.000163151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912107 RMS 0.001067903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006464838 RMS 0.001283456 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.50D-04 DEPred=-1.59D-04 R= 9.42D-01 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.4000D+00 1.1865D+00 Trust test= 9.42D-01 RLast= 3.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00300 0.00339 0.00656 0.02686 Eigenvalues --- 0.03533 0.03811 0.04446 0.04595 0.04754 Eigenvalues --- 0.05379 0.05532 0.06269 0.07007 0.07061 Eigenvalues --- 0.07074 0.07109 0.08513 0.08634 0.09019 Eigenvalues --- 0.09803 0.12335 0.12527 0.12945 0.13749 Eigenvalues --- 0.15977 0.16003 0.16012 0.16030 0.16078 Eigenvalues --- 0.16519 0.21910 0.22627 0.23015 0.27576 Eigenvalues --- 0.28365 0.29659 0.35735 0.36976 0.37207 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37245 0.37344 0.37826 Eigenvalues --- 0.38485 0.40359 0.53952 0.95130 RFO step: Lambda=-3.97053212D-04 EMin= 5.99872800D-04 Quartic linear search produced a step of 0.05985. Iteration 1 RMS(Cart)= 0.05235253 RMS(Int)= 0.00196062 Iteration 2 RMS(Cart)= 0.00228228 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04631 0.00091 -0.00012 -0.00187 -0.00199 2.04432 R2 2.04932 0.00017 -0.00005 -0.00034 -0.00039 2.04893 R3 2.92931 0.00182 0.00006 0.00774 0.00780 2.93712 R4 2.94644 -0.00133 0.00005 0.00070 0.00075 2.94719 R5 2.05022 0.00071 -0.00012 -0.00289 -0.00301 2.04721 R6 2.04822 0.00046 -0.00012 -0.00096 -0.00108 2.04714 R7 2.92366 0.00139 0.00019 0.00737 0.00756 2.93122 R8 2.04670 -0.00053 0.00008 0.00156 0.00164 2.04834 R9 2.04904 -0.00080 0.00006 0.00004 0.00010 2.04914 R10 2.04940 -0.00029 0.00005 0.00043 0.00047 2.04987 R11 2.05210 0.00040 -0.00009 -0.00160 -0.00169 2.05041 R12 2.04997 0.00095 -0.00017 -0.00214 -0.00231 2.04765 R13 2.92095 -0.00061 0.00019 0.00261 0.00280 2.92375 R14 2.04851 0.00029 -0.00006 -0.00122 -0.00128 2.04723 R15 2.04601 -0.00194 0.00007 -0.00029 -0.00022 2.04579 R16 2.94489 -0.00113 0.00015 0.00277 0.00292 2.94781 R17 2.04920 -0.00053 0.00006 0.00068 0.00075 2.04995 R18 2.04877 -0.00044 0.00005 0.00030 0.00035 2.04912 R19 2.04964 -0.00054 0.00007 0.00105 0.00112 2.05076 A1 1.86632 0.00009 0.00045 0.00684 0.00729 1.87361 A2 1.88084 0.00019 -0.00042 -0.00634 -0.00676 1.87408 A3 1.90232 -0.00226 0.00041 0.00212 0.00253 1.90485 A4 1.89065 -0.00052 -0.00031 -0.00187 -0.00218 1.88847 A5 1.91889 -0.00065 0.00004 -0.00180 -0.00176 1.91713 A6 1.99996 0.00299 -0.00013 0.00143 0.00130 2.00126 A7 1.88507 -0.00110 -0.00026 -0.00505 -0.00531 1.87976 A8 1.91233 -0.00189 0.00003 0.00082 0.00084 1.91317 A9 1.98308 0.00576 -0.00060 0.00235 0.00174 1.98482 A10 1.87241 0.00045 0.00054 0.00652 0.00707 1.87948 A11 1.88710 -0.00285 0.00070 0.00309 0.00380 1.89089 A12 1.92017 -0.00065 -0.00033 -0.00732 -0.00765 1.91252 A13 1.94134 -0.00011 -0.00005 -0.00161 -0.00166 1.93967 A14 1.94853 -0.00001 0.00005 0.00013 0.00018 1.94871 A15 1.93399 -0.00018 -0.00001 0.00006 0.00005 1.93405 A16 1.88013 0.00043 -0.00011 -0.00068 -0.00080 1.87933 A17 1.87937 -0.00006 0.00014 0.00247 0.00262 1.88199 A18 1.87750 -0.00005 -0.00001 -0.00027 -0.00029 1.87722 A19 1.89963 -0.00144 0.00008 -0.00504 -0.00498 1.89466 A20 1.88469 -0.00129 -0.00010 0.00261 0.00255 1.88724 A21 1.99176 0.00646 -0.00115 -0.01305 -0.01422 1.97754 A22 1.87435 0.00071 0.00040 0.00568 0.00605 1.88041 A23 1.90020 -0.00262 0.00044 0.00387 0.00420 1.90440 A24 1.90974 -0.00207 0.00041 0.00693 0.00732 1.91706 A25 1.89606 -0.00085 0.00053 0.00723 0.00778 1.90383 A26 1.89667 0.00124 -0.00064 -0.00676 -0.00742 1.88924 A27 1.97609 0.00005 -0.00012 -0.00418 -0.00433 1.97176 A28 1.86630 -0.00040 0.00036 0.00501 0.00538 1.87168 A29 1.90118 0.00057 -0.00016 0.00072 0.00057 1.90175 A30 1.92420 -0.00064 0.00008 -0.00133 -0.00131 1.92289 A31 1.93683 -0.00017 -0.00001 0.00097 0.00096 1.93779 A32 1.95007 -0.00042 0.00013 0.00029 0.00042 1.95049 A33 1.94118 0.00013 -0.00004 -0.00110 -0.00114 1.94004 A34 1.87784 0.00024 -0.00003 0.00013 0.00010 1.87794 A35 1.87605 0.00006 -0.00003 -0.00022 -0.00024 1.87581 A36 1.87860 0.00019 -0.00003 -0.00008 -0.00011 1.87850 D1 0.61821 -0.00015 0.00177 0.01633 0.01810 0.63631 D2 -1.41605 0.00096 0.00126 0.01094 0.01219 -1.40385 D3 2.71161 -0.00089 0.00210 0.01819 0.02029 2.73190 D4 -1.39518 -0.00009 0.00162 0.01256 0.01418 -1.38100 D5 2.85375 0.00102 0.00111 0.00717 0.00828 2.86203 D6 0.69822 -0.00083 0.00195 0.01442 0.01637 0.71460 D7 2.73875 -0.00093 0.00190 0.01534 0.01723 2.75598 D8 0.70449 0.00018 0.00138 0.00995 0.01133 0.71582 D9 -1.45103 -0.00167 0.00222 0.01720 0.01942 -1.43161 D10 1.90362 0.00005 -0.00715 -0.12931 -0.13646 1.76716 D11 -2.27880 0.00051 -0.00730 -0.13119 -0.13849 -2.41730 D12 -0.18638 0.00032 -0.00729 -0.13140 -0.13870 -0.32508 D13 -2.33911 -0.00151 -0.00636 -0.12084 -0.12719 -2.46630 D14 -0.23835 -0.00106 -0.00651 -0.12272 -0.12922 -0.36757 D15 1.85407 -0.00124 -0.00650 -0.12293 -0.12942 1.72464 D16 -0.20511 -0.00055 -0.00682 -0.12366 -0.13048 -0.33560 D17 1.89565 -0.00009 -0.00697 -0.12554 -0.13251 1.76313 D18 -2.29512 -0.00028 -0.00696 -0.12575 -0.13272 -2.42784 D19 -2.95234 0.00066 0.00166 0.03207 0.03376 -2.91858 D20 -0.92279 0.00004 0.00213 0.03753 0.03965 -0.88314 D21 1.20467 0.00072 0.00181 0.03968 0.04147 1.24614 D22 -0.86009 0.00092 0.00145 0.02933 0.03081 -0.82928 D23 1.16946 0.00030 0.00192 0.03478 0.03669 1.20616 D24 -2.98626 0.00098 0.00160 0.03693 0.03852 -2.94775 D25 1.17960 -0.00054 0.00231 0.03488 0.03722 1.21682 D26 -3.07403 -0.00116 0.00278 0.04034 0.04311 -3.03093 D27 -0.94657 -0.00048 0.00247 0.04249 0.04493 -0.90164 D28 -3.01610 -0.00005 -0.00056 -0.01054 -0.01110 -3.02719 D29 -0.99152 -0.00031 -0.00019 -0.00435 -0.00456 -0.99608 D30 1.15269 -0.00020 -0.00065 -0.01383 -0.01446 1.13822 D31 1.14123 -0.00064 -0.00021 0.00197 0.00179 1.14301 D32 -3.11738 -0.00091 0.00015 0.00817 0.00833 -3.10906 D33 -0.97317 -0.00080 -0.00031 -0.00131 -0.00158 -0.97475 D34 -0.90248 0.00117 -0.00117 -0.01097 -0.01216 -0.91464 D35 1.12210 0.00090 -0.00081 -0.00478 -0.00562 1.11647 D36 -3.01688 0.00101 -0.00126 -0.01426 -0.01553 -3.03241 D37 2.14918 -0.00033 0.00295 0.05409 0.05704 2.20622 D38 -2.03819 -0.00042 0.00299 0.05511 0.05810 -1.98010 D39 0.06157 -0.00037 0.00302 0.05445 0.05746 0.11903 D40 0.03767 0.00032 0.00247 0.04714 0.04960 0.08727 D41 2.13348 0.00023 0.00251 0.04816 0.05066 2.18415 D42 -2.04994 0.00027 0.00253 0.04749 0.05003 -1.99991 D43 -2.00512 0.00083 0.00209 0.04141 0.04350 -1.96162 D44 0.09069 0.00074 0.00213 0.04243 0.04456 0.13526 D45 2.19046 0.00079 0.00215 0.04177 0.04393 2.23439 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.224409 0.001800 NO RMS Displacement 0.052332 0.001200 NO Predicted change in Energy=-2.405521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334140 1.142805 -2.403859 2 1 0 -1.365647 0.074355 -2.570386 3 1 0 -2.359070 1.489407 -2.333301 4 6 0 -0.688354 1.789673 -3.660932 5 1 0 -1.023366 1.232099 -4.527241 6 1 0 0.389410 1.695371 -3.605457 7 6 0 -0.584911 1.430015 -1.066520 8 1 0 0.435212 1.747006 -1.250325 9 1 0 -1.073903 2.209975 -0.493473 10 1 0 -0.549770 0.541096 -0.445825 11 6 0 -1.070113 3.279604 -3.861903 12 1 0 -0.770984 3.581040 -4.860377 13 1 0 -2.148811 3.362439 -3.801290 14 6 0 -0.412009 4.224821 -2.828834 15 1 0 -0.811990 5.223397 -2.957280 16 1 0 -0.692680 3.891810 -1.837716 17 6 0 1.141568 4.280609 -2.957737 18 1 0 1.487313 5.303911 -3.058097 19 1 0 1.632411 3.852245 -2.090908 20 1 0 1.481946 3.734432 -3.831539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081809 0.000000 3 H 1.084248 1.745127 0.000000 4 C 1.554255 2.142506 2.155007 0.000000 5 H 2.147860 2.299306 2.581411 1.083335 0.000000 6 H 2.172507 2.603707 3.035612 1.083302 1.749355 7 C 1.559586 2.170017 2.180803 2.621264 3.493995 8 H 2.196885 2.789878 3.007857 2.659933 3.623639 9 H 2.203668 2.993252 2.357083 3.218400 4.150914 10 H 2.193442 2.323202 2.781263 3.451820 4.166502 11 C 2.600290 3.468281 2.683811 1.551136 2.153401 12 H 3.506653 4.230192 3.644594 2.157427 2.385834 13 H 2.746502 3.597216 2.389027 2.150867 2.516343 14 C 3.244958 4.266450 3.393979 2.588184 3.494958 15 H 4.150921 5.193155 4.089681 3.507260 4.294173 16 H 2.879065 3.944953 2.965468 2.782645 3.796967 17 C 4.035062 4.912102 4.520531 3.169836 4.055084 18 H 5.069854 5.977081 5.465385 4.176936 5.004153 19 H 4.029816 4.846721 4.644747 3.479242 4.455787 20 H 4.084744 4.805773 4.694492 2.919143 3.608638 6 7 8 9 10 6 H 0.000000 7 C 2.732382 0.000000 8 H 2.356144 1.083936 0.000000 9 H 3.477147 1.084360 1.750598 0.000000 10 H 3.492519 1.084746 1.752606 1.749898 0.000000 11 C 2.169278 3.386823 3.381598 3.534182 4.409056 12 H 2.545012 4.365190 4.225052 4.587094 5.364557 13 H 3.043030 3.695810 3.974195 3.664049 4.666482 14 C 2.764695 3.308563 3.057621 3.154619 4.389481 15 H 3.782917 4.244560 4.068723 3.901238 5.319785 16 H 3.019962 2.582013 2.493462 2.186525 3.631125 17 C 2.769250 3.831882 3.135816 3.907485 4.811890 18 H 3.811372 4.823646 4.126321 4.765455 5.801558 19 H 2.913935 3.439925 2.563571 3.545840 4.293241 20 H 2.324332 4.150610 3.421722 4.472027 5.078220 11 12 13 14 15 11 C 0.000000 12 H 1.085031 0.000000 13 H 1.083570 1.751531 0.000000 14 C 1.547181 2.161130 2.169298 0.000000 15 H 2.159468 2.514119 2.441846 1.083345 0.000000 16 H 2.148159 3.039603 2.501234 1.082584 1.743784 17 C 2.590572 2.786986 3.518695 1.559914 2.169156 18 H 3.359219 3.363986 4.188442 2.196456 2.302919 19 H 3.281460 3.676930 4.178870 2.205221 2.933556 20 H 2.592451 2.481478 3.649890 2.198400 2.871147 16 17 18 19 20 16 H 0.000000 17 C 2.184051 0.000000 18 H 2.869796 1.084784 0.000000 19 H 2.339171 1.084350 1.750383 0.000000 20 H 2.954504 1.085217 1.749715 1.751090 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.795030 0.290166 0.037676 2 1 0 -2.669533 0.562456 -0.538009 3 1 0 -1.919709 0.705855 1.031281 4 6 0 -0.569592 0.978165 -0.626154 5 1 0 -0.890446 1.949354 -0.983170 6 1 0 -0.249615 0.400959 -1.485218 7 6 0 -1.702009 -1.264357 0.122012 8 1 0 -0.971543 -1.650807 -0.579411 9 1 0 -1.413199 -1.594689 1.113629 10 1 0 -2.658468 -1.720819 -0.109293 11 6 0 0.628434 1.183744 0.337430 12 1 0 1.336175 1.859799 -0.130913 13 1 0 0.259594 1.662901 1.236591 14 6 0 1.352451 -0.133621 0.703650 15 1 0 2.097219 0.070943 1.463328 16 1 0 0.627222 -0.809245 1.139041 17 6 0 2.047902 -0.806567 -0.519796 18 1 0 3.094777 -1.002090 -0.313444 19 1 0 1.582412 -1.751528 -0.777058 20 1 0 2.002180 -0.168272 -1.396258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959132 2.2126959 1.8064497 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.6945061518 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.055735742 A.U. after 9 cycles Convg = 0.6378D-08 -V/T = 2.0016 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 0.004651514 0.003936616 -0.001393199 2 1 -0.000168559 -0.001935230 0.001677485 3 1 -0.000940631 -0.002169443 0.000926326 4 6 -0.004004336 0.004366791 0.004535764 5 1 0.000338555 -0.000009556 -0.002200217 6 1 0.000446550 -0.002038576 -0.000944508 7 6 -0.001540326 -0.000757354 -0.000456461 8 1 -0.000239708 -0.001785060 -0.000109723 9 1 0.000370772 -0.000856462 -0.000759296 10 1 -0.000700854 0.000372046 -0.000123659 11 6 0.005179082 -0.004796396 0.002330419 12 1 -0.000305107 0.001769281 -0.000490183 13 1 -0.001436883 0.001583963 -0.000361965 14 6 0.000469716 -0.001782821 -0.001024768 15 1 -0.001329018 0.000072016 -0.000605215 16 1 0.001194669 0.003708724 -0.001213745 17 6 -0.000471061 0.000185028 -0.000306900 18 1 -0.000502664 -0.000611316 0.000652643 19 1 -0.000678633 -0.000272437 -0.000503976 20 1 -0.000333077 0.001020187 0.000371176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179082 RMS 0.001900195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009246038 RMS 0.001720736 Search for a local minimum. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.08D-04 DEPred=-2.41D-04 R= 1.69D+00 SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.4000D+00 1.3404D+00 Trust test= 1.69D+00 RLast= 4.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00304 0.00347 0.00659 0.02753 Eigenvalues --- 0.03581 0.03820 0.04474 0.04608 0.04761 Eigenvalues --- 0.05372 0.05544 0.06585 0.07008 0.07062 Eigenvalues --- 0.07073 0.07265 0.08484 0.08730 0.08978 Eigenvalues --- 0.09900 0.12345 0.12423 0.12959 0.13879 Eigenvalues --- 0.15976 0.16003 0.16015 0.16031 0.16067 Eigenvalues --- 0.16499 0.21738 0.22283 0.23277 0.27562 Eigenvalues --- 0.28721 0.29888 0.35499 0.36788 0.37181 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37234 0.37249 0.37376 0.37826 Eigenvalues --- 0.38967 0.39972 0.53921 4.33396 RFO step: Lambda=-1.13769661D-03 EMin= 2.49212764D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07708384 RMS(Int)= 0.01568948 Iteration 2 RMS(Cart)= 0.01671329 RMS(Int)= 0.00039273 Iteration 3 RMS(Cart)= 0.00039876 RMS(Int)= 0.00006950 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 0.00166 0.00000 -0.00419 -0.00419 2.04013 R2 2.04893 0.00026 0.00000 -0.00049 -0.00049 2.04844 R3 2.93712 0.00054 0.00000 0.02585 0.02585 2.96297 R4 2.94719 -0.00281 0.00000 0.00287 0.00287 2.95006 R5 2.04721 0.00166 0.00000 -0.00751 -0.00751 2.03970 R6 2.04714 0.00057 0.00000 -0.00097 -0.00097 2.04618 R7 2.93122 0.00055 0.00000 0.02168 0.02168 2.95291 R8 2.04834 -0.00073 0.00000 0.00336 0.00336 2.05170 R9 2.04914 -0.00118 0.00000 -0.00093 -0.00093 2.04821 R10 2.04987 -0.00040 0.00000 0.00029 0.00029 2.05017 R11 2.05041 0.00086 0.00000 -0.00382 -0.00382 2.04659 R12 2.04765 0.00153 0.00000 -0.00385 -0.00385 2.04381 R13 2.92375 -0.00104 0.00000 0.00469 0.00469 2.92844 R14 2.04723 0.00063 0.00000 -0.00298 -0.00298 2.04424 R15 2.04579 -0.00256 0.00000 -0.00245 -0.00245 2.04333 R16 2.94781 -0.00198 0.00000 0.00628 0.00628 2.95409 R17 2.04995 -0.00080 0.00000 0.00081 0.00081 2.05075 R18 2.04912 -0.00060 0.00000 -0.00012 -0.00012 2.04900 R19 2.05076 -0.00092 0.00000 0.00192 0.00192 2.05268 A1 1.87361 -0.00006 0.00000 0.01339 0.01340 1.88701 A2 1.87408 0.00051 0.00000 -0.01269 -0.01268 1.86139 A3 1.90485 -0.00294 0.00000 -0.00037 -0.00035 1.90449 A4 1.88847 -0.00053 0.00000 -0.00090 -0.00089 1.88757 A5 1.91713 -0.00075 0.00000 -0.00621 -0.00620 1.91092 A6 2.00126 0.00363 0.00000 0.00735 0.00736 2.00861 A7 1.87976 -0.00125 0.00000 -0.01070 -0.01067 1.86909 A8 1.91317 -0.00239 0.00000 0.00194 0.00203 1.91520 A9 1.98482 0.00678 0.00000 0.02028 0.02033 2.00515 A10 1.87948 0.00030 0.00000 0.01075 0.01071 1.89019 A11 1.89089 -0.00340 0.00000 -0.00477 -0.00475 1.88614 A12 1.91252 -0.00036 0.00000 -0.01761 -0.01765 1.89487 A13 1.93967 -0.00022 0.00000 -0.00392 -0.00392 1.93575 A14 1.94871 -0.00003 0.00000 -0.00055 -0.00056 1.94815 A15 1.93405 -0.00047 0.00000 0.00137 0.00138 1.93542 A16 1.87933 0.00069 0.00000 -0.00075 -0.00076 1.87857 A17 1.88199 0.00002 0.00000 0.00502 0.00503 1.88701 A18 1.87722 0.00005 0.00000 -0.00094 -0.00094 1.87628 A19 1.89466 -0.00172 0.00000 -0.01779 -0.01790 1.87675 A20 1.88724 -0.00204 0.00000 0.00998 0.01013 1.89737 A21 1.97754 0.00925 0.00000 -0.01978 -0.01988 1.95766 A22 1.88041 0.00098 0.00000 0.01062 0.01060 1.89100 A23 1.90440 -0.00384 0.00000 0.00425 0.00382 1.90823 A24 1.91706 -0.00292 0.00000 0.01384 0.01386 1.93093 A25 1.90383 -0.00138 0.00000 0.01341 0.01346 1.91729 A26 1.88924 0.00171 0.00000 -0.00983 -0.01000 1.87925 A27 1.97176 0.00058 0.00000 -0.01204 -0.01214 1.95962 A28 1.87168 -0.00056 0.00000 0.00986 0.00991 1.88159 A29 1.90175 0.00060 0.00000 0.00583 0.00588 1.90763 A30 1.92289 -0.00103 0.00000 -0.00594 -0.00614 1.91675 A31 1.93779 -0.00037 0.00000 0.00310 0.00310 1.94089 A32 1.95049 -0.00058 0.00000 -0.00158 -0.00159 1.94890 A33 1.94004 0.00022 0.00000 -0.00298 -0.00298 1.93707 A34 1.87794 0.00038 0.00000 0.00118 0.00118 1.87912 A35 1.87581 0.00012 0.00000 0.00001 0.00001 1.87582 A36 1.87850 0.00028 0.00000 0.00038 0.00037 1.87887 D1 0.63631 -0.00018 0.00000 0.00640 0.00642 0.64272 D2 -1.40385 0.00145 0.00000 -0.00144 -0.00141 -1.40526 D3 2.73190 -0.00110 0.00000 0.00563 0.00559 2.73749 D4 -1.38100 -0.00010 0.00000 -0.00225 -0.00224 -1.38324 D5 2.86203 0.00153 0.00000 -0.01009 -0.01006 2.85197 D6 0.71460 -0.00102 0.00000 -0.00302 -0.00306 0.71154 D7 2.75598 -0.00122 0.00000 0.00143 0.00143 2.75741 D8 0.71582 0.00041 0.00000 -0.00641 -0.00639 0.70943 D9 -1.43161 -0.00214 0.00000 0.00065 0.00061 -1.43100 D10 1.76716 0.00020 0.00000 -0.25350 -0.25350 1.51366 D11 -2.41730 0.00091 0.00000 -0.25752 -0.25751 -2.67481 D12 -0.32508 0.00063 0.00000 -0.25815 -0.25815 -0.58323 D13 -2.46630 -0.00204 0.00000 -0.24110 -0.24110 -2.70740 D14 -0.36757 -0.00133 0.00000 -0.24512 -0.24511 -0.61268 D15 1.72464 -0.00161 0.00000 -0.24575 -0.24574 1.47890 D16 -0.33560 -0.00073 0.00000 -0.24180 -0.24181 -0.57740 D17 1.76313 -0.00002 0.00000 -0.24582 -0.24582 1.51731 D18 -2.42784 -0.00029 0.00000 -0.24645 -0.24645 -2.67429 D19 -2.91858 0.00090 0.00000 0.03302 0.03312 -2.88546 D20 -0.88314 0.00003 0.00000 0.04147 0.04141 -0.84173 D21 1.24614 0.00094 0.00000 0.05320 0.05305 1.29920 D22 -0.82928 0.00124 0.00000 0.02903 0.02915 -0.80014 D23 1.20616 0.00038 0.00000 0.03747 0.03744 1.24359 D24 -2.94775 0.00128 0.00000 0.04921 0.04908 -2.89867 D25 1.21682 -0.00054 0.00000 0.02940 0.02959 1.24640 D26 -3.03093 -0.00140 0.00000 0.03784 0.03788 -2.99305 D27 -0.90164 -0.00050 0.00000 0.04958 0.04952 -0.85213 D28 -3.02719 0.00013 0.00000 -0.01404 -0.01403 -3.04123 D29 -0.99608 -0.00033 0.00000 -0.00050 -0.00054 -0.99662 D30 1.13822 -0.00004 0.00000 -0.02295 -0.02289 1.11533 D31 1.14301 -0.00108 0.00000 0.01875 0.01879 1.16181 D32 -3.10906 -0.00154 0.00000 0.03229 0.03228 -3.07677 D33 -0.97475 -0.00125 0.00000 0.00984 0.00994 -0.96482 D34 -0.91464 0.00171 0.00000 -0.00472 -0.00477 -0.91942 D35 1.11647 0.00125 0.00000 0.00882 0.00871 1.12519 D36 -3.03241 0.00154 0.00000 -0.01363 -0.01363 -3.04604 D37 2.20622 -0.00051 0.00000 0.10530 0.10527 2.31149 D38 -1.98010 -0.00067 0.00000 0.10785 0.10782 -1.87228 D39 0.11903 -0.00055 0.00000 0.10521 0.10518 0.22421 D40 0.08727 0.00044 0.00000 0.09210 0.09210 0.17937 D41 2.18415 0.00028 0.00000 0.09465 0.09465 2.27879 D42 -1.99991 0.00040 0.00000 0.09201 0.09201 -1.90790 D43 -1.96162 0.00136 0.00000 0.08014 0.08017 -1.88145 D44 0.13526 0.00120 0.00000 0.08268 0.08271 0.21797 D45 2.23439 0.00131 0.00000 0.08004 0.08007 2.31446 Item Value Threshold Converged? Maximum Force 0.009246 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.414566 0.001800 NO RMS Displacement 0.087731 0.001200 NO Predicted change in Energy=-9.426962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311865 1.109897 -2.400392 2 1 0 -1.282222 0.048401 -2.594972 3 1 0 -2.350978 1.413253 -2.343346 4 6 0 -0.665411 1.812811 -3.643948 5 1 0 -0.964606 1.252119 -4.516374 6 1 0 0.413865 1.771742 -3.567056 7 6 0 -0.609141 1.399610 -1.036832 8 1 0 0.460536 1.527627 -1.171663 9 1 0 -0.992039 2.301779 -0.573961 10 1 0 -0.766003 0.583325 -0.339634 11 6 0 -1.093009 3.301007 -3.854153 12 1 0 -0.801855 3.585426 -4.857768 13 1 0 -2.170082 3.366207 -3.780781 14 6 0 -0.417585 4.252956 -2.834812 15 1 0 -0.814416 5.253000 -2.947304 16 1 0 -0.672155 3.905824 -1.842910 17 6 0 1.136393 4.292125 -3.000130 18 1 0 1.504399 5.312980 -3.010675 19 1 0 1.638069 3.769834 -2.193157 20 1 0 1.440216 3.826186 -3.933132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079590 0.000000 3 H 1.083990 1.751679 0.000000 4 C 1.567936 2.143350 2.166183 0.000000 5 H 2.148999 2.289455 2.582643 1.079361 0.000000 6 H 2.185701 2.606062 3.044723 1.082791 1.752540 7 C 1.561106 2.169472 2.177421 2.640257 3.500761 8 H 2.196743 2.692791 3.048037 2.731535 3.646098 9 H 2.204251 3.040791 2.401441 3.125796 4.079849 10 H 2.195898 2.374695 2.686222 3.527074 4.234606 11 C 2.638613 3.492962 2.725553 1.562611 2.157074 12 H 3.525202 4.226292 3.666120 2.152705 2.363760 13 H 2.780816 3.633493 2.431660 2.166978 2.542369 14 C 3.296555 4.299233 3.470369 2.582717 3.483089 15 H 4.208547 5.237445 4.179647 3.513177 4.300185 16 H 2.921853 3.977122 3.046604 2.761248 3.778240 17 C 4.059584 4.901331 4.569576 3.131772 3.994349 18 H 5.096047 5.971086 5.524232 4.166569 4.985350 19 H 3.977477 4.747485 4.635572 3.352723 4.302342 20 H 4.159503 4.844998 4.766846 2.927622 3.570597 6 7 8 9 10 6 H 0.000000 7 C 2.754462 0.000000 8 H 2.408252 1.085715 0.000000 9 H 3.349049 1.083867 1.751152 0.000000 10 H 3.636025 1.084902 1.757377 1.749024 0.000000 11 C 2.166044 3.433182 3.571293 3.430497 4.454725 12 H 2.536408 4.406187 4.406307 4.476039 5.424706 13 H 3.043810 3.719313 4.136184 3.578336 4.642990 14 C 2.717336 3.378019 3.311281 3.041141 4.451236 15 H 3.743251 4.305886 4.319353 3.791308 5.348659 16 H 2.950666 2.633408 2.718342 2.070149 3.647965 17 C 2.682495 3.907438 3.382680 3.791833 4.944952 18 H 3.746892 4.865961 4.335956 4.608374 5.887175 19 H 2.716366 3.464824 2.730847 3.419715 4.401017 20 H 2.325543 4.298452 3.724092 4.418564 5.319472 11 12 13 14 15 11 C 0.000000 12 H 1.083009 0.000000 13 H 1.081536 1.754994 0.000000 14 C 1.549664 2.164627 2.180006 0.000000 15 H 2.170314 2.535909 2.468300 1.081765 0.000000 16 H 2.141966 3.034609 2.508050 1.081285 1.747801 17 C 2.584938 2.776157 3.521294 1.563238 2.175253 18 H 3.392053 3.422719 4.229043 2.201954 2.320456 19 H 3.230711 3.617650 4.145537 2.206999 2.963647 20 H 2.588297 2.437171 3.642669 2.199969 2.844471 16 17 18 19 20 16 H 0.000000 17 C 2.181567 0.000000 18 H 2.842737 1.085213 0.000000 19 H 2.340578 1.084284 1.751429 0.000000 20 H 2.972790 1.086231 1.750886 1.752094 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.809412 0.323996 0.007438 2 1 0 -2.639678 0.609326 -0.620863 3 1 0 -1.959118 0.766702 0.985515 4 6 0 -0.525738 0.963129 -0.626685 5 1 0 -0.810867 1.929207 -1.014523 6 1 0 -0.183361 0.352658 -1.452844 7 6 0 -1.778523 -1.231256 0.138927 8 1 0 -1.220104 -1.678180 -0.677898 9 1 0 -1.311952 -1.544501 1.065726 10 1 0 -2.783076 -1.640745 0.124655 11 6 0 0.663895 1.170876 0.364963 12 1 0 1.370925 1.840191 -0.109414 13 1 0 0.290026 1.649309 1.259974 14 6 0 1.373703 -0.161739 0.713920 15 1 0 2.121914 0.009216 1.476265 16 1 0 0.630759 -0.831772 1.124124 17 6 0 2.048311 -0.818355 -0.534068 18 1 0 3.065203 -1.126736 -0.313801 19 1 0 1.504016 -1.694358 -0.868781 20 1 0 2.091904 -0.120228 -1.365101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6261016 2.1541851 1.7810513 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.6627044856 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.056480801 A.U. after 9 cycles Convg = 0.9632D-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 0.008083127 0.010356126 -0.002864698 2 1 -0.000842981 -0.003698027 0.002189647 3 1 -0.001286935 -0.002963017 0.000597462 4 6 -0.007360203 0.007599081 0.009898530 5 1 0.000516169 -0.001699328 -0.004278772 6 1 0.000359363 -0.003632887 -0.001052327 7 6 -0.001385100 0.000355596 -0.003715936 8 1 -0.000936109 -0.002007557 -0.000183416 9 1 -0.000007049 -0.001355515 -0.000876431 10 1 -0.000644653 -0.000085320 -0.000876519 11 6 0.009142489 -0.010269272 0.006175789 12 1 -0.001073985 0.003322731 -0.001551438 13 1 -0.002368826 0.001667184 -0.000072869 14 6 0.002426362 -0.004777399 -0.002920576 15 1 -0.001726887 0.000757526 -0.000974168 16 1 0.000873645 0.005126641 -0.000269999 17 6 -0.001588777 0.000784366 -0.000469650 18 1 -0.000889079 -0.000781828 0.001006618 19 1 -0.000801592 -0.000314950 -0.000585668 20 1 -0.000488978 0.001615847 0.000824421 ------------------------------------------------------------------- Cartesian Forces: Max 0.010356126 RMS 0.003675564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012222741 RMS 0.002257035 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.45D-04 DEPred=-9.43D-04 R= 7.90D-01 SS= 1.41D+00 RLast= 8.11D-01 DXNew= 2.4000D+00 2.4319D+00 Trust test= 7.90D-01 RLast= 8.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00203 0.00338 0.00654 0.02723 Eigenvalues --- 0.03651 0.03701 0.04350 0.04625 0.04768 Eigenvalues --- 0.05333 0.05581 0.06607 0.07012 0.07061 Eigenvalues --- 0.07072 0.07274 0.08323 0.08513 0.08864 Eigenvalues --- 0.09896 0.11727 0.12447 0.13036 0.13684 Eigenvalues --- 0.15896 0.15992 0.16015 0.16032 0.16071 Eigenvalues --- 0.16401 0.18719 0.22126 0.23590 0.26521 Eigenvalues --- 0.27686 0.29290 0.35314 0.36516 0.37169 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37234 0.37249 0.37379 0.37841 Eigenvalues --- 0.38637 0.39738 0.53845 3.83673 RFO step: Lambda=-3.48106107D-04 EMin= 1.63299430D-05 Quartic linear search produced a step of 0.18112. Iteration 1 RMS(Cart)= 0.06498495 RMS(Int)= 0.00241630 Iteration 2 RMS(Cart)= 0.00299640 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04013 0.00322 -0.00076 0.00050 -0.00026 2.03987 R2 2.04844 0.00044 -0.00009 0.00021 0.00013 2.04857 R3 2.96297 -0.00604 0.00468 0.00180 0.00648 2.96945 R4 2.95006 -0.00685 0.00052 -0.00406 -0.00354 2.94653 R5 2.03970 0.00420 -0.00136 0.00026 -0.00110 2.03859 R6 2.04618 0.00042 -0.00018 0.00015 -0.00002 2.04615 R7 2.95291 -0.00385 0.00393 0.00085 0.00478 2.95769 R8 2.05170 -0.00114 0.00061 -0.00038 0.00023 2.05194 R9 2.04821 -0.00150 -0.00017 -0.00108 -0.00125 2.04697 R10 2.05017 -0.00041 0.00005 -0.00062 -0.00057 2.04960 R11 2.04659 0.00202 -0.00069 0.00013 -0.00057 2.04602 R12 2.04381 0.00245 -0.00070 0.00063 -0.00007 2.04374 R13 2.92844 -0.00171 0.00085 -0.00004 0.00081 2.92925 R14 2.04424 0.00144 -0.00054 -0.00022 -0.00076 2.04348 R15 2.04333 -0.00210 -0.00044 0.00023 -0.00021 2.04312 R16 2.95409 -0.00380 0.00114 -0.00314 -0.00200 2.95209 R17 2.05075 -0.00105 0.00015 -0.00070 -0.00055 2.05021 R18 2.04900 -0.00066 -0.00002 -0.00093 -0.00096 2.04804 R19 2.05268 -0.00154 0.00035 -0.00087 -0.00052 2.05216 A1 1.88701 -0.00081 0.00243 -0.00044 0.00199 1.88899 A2 1.86139 0.00174 -0.00230 0.00273 0.00042 1.86181 A3 1.90449 -0.00277 -0.00006 -0.00322 -0.00329 1.90121 A4 1.88757 0.00016 -0.00016 0.00406 0.00390 1.89147 A5 1.91092 0.00007 -0.00112 0.00202 0.00090 1.91182 A6 2.00861 0.00151 0.00133 -0.00492 -0.00359 2.00502 A7 1.86909 -0.00015 -0.00193 0.00308 0.00117 1.87026 A8 1.91520 -0.00195 0.00037 0.00074 0.00111 1.91631 A9 2.00515 0.00301 0.00368 0.00084 0.00453 2.00968 A10 1.89019 -0.00078 0.00194 -0.00227 -0.00034 1.88985 A11 1.88614 -0.00210 -0.00086 -0.00613 -0.00699 1.87915 A12 1.89487 0.00173 -0.00320 0.00336 0.00014 1.89501 A13 1.93575 -0.00041 -0.00071 -0.00092 -0.00163 1.93412 A14 1.94815 -0.00011 -0.00010 -0.00011 -0.00021 1.94794 A15 1.93542 -0.00149 0.00025 -0.00118 -0.00093 1.93449 A16 1.87857 0.00111 -0.00014 0.00074 0.00060 1.87918 A17 1.88701 0.00039 0.00091 -0.00008 0.00083 1.88784 A18 1.87628 0.00064 -0.00017 0.00167 0.00150 1.87778 A19 1.87675 -0.00137 -0.00324 -0.00110 -0.00437 1.87239 A20 1.89737 -0.00342 0.00183 -0.00266 -0.00080 1.89657 A21 1.95766 0.01222 -0.00360 0.00845 0.00483 1.96249 A22 1.89100 0.00119 0.00192 -0.00197 -0.00006 1.89095 A23 1.90823 -0.00496 0.00069 0.00168 0.00230 1.91053 A24 1.93093 -0.00389 0.00251 -0.00464 -0.00212 1.92881 A25 1.91729 -0.00232 0.00244 -0.00415 -0.00171 1.91558 A26 1.87925 0.00180 -0.00181 0.00284 0.00100 1.88024 A27 1.95962 0.00265 -0.00220 0.00258 0.00036 1.95998 A28 1.88159 -0.00059 0.00179 -0.00190 -0.00010 1.88149 A29 1.90763 -0.00015 0.00107 -0.00029 0.00079 1.90842 A30 1.91675 -0.00151 -0.00111 0.00078 -0.00036 1.91639 A31 1.94089 -0.00093 0.00056 0.00009 0.00065 1.94154 A32 1.94890 -0.00060 -0.00029 -0.00125 -0.00154 1.94736 A33 1.93707 0.00039 -0.00054 0.00057 0.00003 1.93710 A34 1.87912 0.00057 0.00021 -0.00003 0.00018 1.87930 A35 1.87582 0.00028 0.00000 -0.00009 -0.00008 1.87574 A36 1.87887 0.00037 0.00007 0.00075 0.00082 1.87969 D1 0.64272 -0.00010 0.00116 -0.06495 -0.06378 0.57894 D2 -1.40526 0.00194 -0.00025 -0.06438 -0.06462 -1.46988 D3 2.73749 -0.00099 0.00101 -0.06999 -0.06898 2.66851 D4 -1.38324 -0.00013 -0.00041 -0.06784 -0.06824 -1.45148 D5 2.85197 0.00191 -0.00182 -0.06727 -0.06908 2.78288 D6 0.71154 -0.00102 -0.00055 -0.07288 -0.07344 0.63809 D7 2.75741 -0.00139 0.00026 -0.07017 -0.06991 2.68750 D8 0.70943 0.00065 -0.00116 -0.06960 -0.07075 0.63868 D9 -1.43100 -0.00228 0.00011 -0.07521 -0.07511 -1.50611 D10 1.51366 0.00028 -0.04592 -0.01299 -0.05890 1.45476 D11 -2.67481 0.00134 -0.04664 -0.01274 -0.05938 -2.73419 D12 -0.58323 0.00106 -0.04676 -0.01149 -0.05825 -0.64147 D13 -2.70740 -0.00227 -0.04367 -0.01423 -0.05790 -2.76530 D14 -0.61268 -0.00122 -0.04440 -0.01399 -0.05838 -0.67107 D15 1.47890 -0.00150 -0.04451 -0.01274 -0.05725 1.42165 D16 -0.57740 -0.00093 -0.04380 -0.01085 -0.05465 -0.63205 D17 1.51731 0.00012 -0.04452 -0.01060 -0.05513 1.46218 D18 -2.67429 -0.00015 -0.04464 -0.00935 -0.05399 -2.72828 D19 -2.88546 0.00105 0.00600 -0.04116 -0.03515 -2.92061 D20 -0.84173 -0.00008 0.00750 -0.04549 -0.03799 -0.87972 D21 1.29920 0.00071 0.00961 -0.04762 -0.03803 1.26116 D22 -0.80014 0.00127 0.00528 -0.04110 -0.03581 -0.83595 D23 1.24359 0.00014 0.00678 -0.04542 -0.03865 1.20494 D24 -2.89867 0.00093 0.00889 -0.04756 -0.03869 -2.93736 D25 1.24640 0.00014 0.00536 -0.04532 -0.03993 1.20647 D26 -2.99305 -0.00100 0.00686 -0.04964 -0.04278 -3.03582 D27 -0.85213 -0.00021 0.00897 -0.05178 -0.04282 -0.89495 D28 -3.04123 0.00083 -0.00254 0.01056 0.00803 -3.03320 D29 -0.99662 -0.00011 -0.00010 0.00765 0.00755 -0.98908 D30 1.11533 0.00086 -0.00415 0.01212 0.00799 1.12332 D31 1.16181 -0.00187 0.00340 0.00550 0.00891 1.17072 D32 -3.07677 -0.00281 0.00585 0.00259 0.00843 -3.06834 D33 -0.96482 -0.00184 0.00180 0.00705 0.00887 -0.95595 D34 -0.91942 0.00216 -0.00086 0.00971 0.00884 -0.91058 D35 1.12519 0.00122 0.00158 0.00680 0.00836 1.13354 D36 -3.04604 0.00218 -0.00247 0.01126 0.00879 -3.03725 D37 2.31149 -0.00075 0.01907 0.00062 0.01968 2.33118 D38 -1.87228 -0.00108 0.01953 -0.00021 0.01931 -1.85296 D39 0.22421 -0.00075 0.01905 0.00029 0.01934 0.24355 D40 0.17937 0.00053 0.01668 0.00438 0.02106 0.20043 D41 2.27879 0.00020 0.01714 0.00355 0.02069 2.29948 D42 -1.90790 0.00053 0.01666 0.00405 0.02071 -1.88719 D43 -1.88145 0.00222 0.01452 0.00640 0.02093 -1.86052 D44 0.21797 0.00189 0.01498 0.00557 0.02056 0.23853 D45 2.31446 0.00222 0.01450 0.00607 0.02058 2.33504 Item Value Threshold Converged? Maximum Force 0.012223 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.319840 0.001800 NO RMS Displacement 0.065114 0.001200 NO Predicted change in Energy=-2.158496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323455 1.133209 -2.380010 2 1 0 -1.365543 0.073799 -2.582730 3 1 0 -2.338778 1.500748 -2.284034 4 6 0 -0.669543 1.807658 -3.639655 5 1 0 -0.975312 1.235641 -4.501665 6 1 0 0.409413 1.757336 -3.563951 7 6 0 -0.557282 1.362065 -1.041423 8 1 0 0.515891 1.365374 -1.206749 9 1 0 -0.822787 2.308639 -0.586620 10 1 0 -0.786894 0.579211 -0.326735 11 6 0 -1.083125 3.296817 -3.886674 12 1 0 -0.753252 3.561102 -4.883468 13 1 0 -2.161953 3.366134 -3.855621 14 6 0 -0.446718 4.266145 -2.857995 15 1 0 -0.844457 5.261723 -2.999315 16 1 0 -0.733491 3.932767 -1.870293 17 6 0 1.110803 4.310419 -2.970107 18 1 0 1.476570 5.331797 -2.962454 19 1 0 1.584568 3.785065 -2.149056 20 1 0 1.447457 3.850460 -3.894444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079451 0.000000 3 H 1.084057 1.752881 0.000000 4 C 1.571365 2.146572 2.172153 0.000000 5 H 2.152468 2.276943 2.616718 1.078777 0.000000 6 H 2.189538 2.635822 3.042462 1.082778 1.751838 7 C 1.559234 2.165304 2.176475 2.638554 3.487694 8 H 2.194000 2.664823 3.054178 2.742244 3.618976 9 H 2.201942 3.045249 2.414980 3.097658 4.062286 10 H 2.193343 2.383231 2.662442 3.535293 4.230420 11 C 2.647450 3.488247 2.714955 1.565140 2.153668 12 H 3.533708 4.222508 3.676412 2.151428 2.367035 13 H 2.804721 3.618561 2.445571 2.168588 2.522794 14 C 3.288226 4.300672 3.399521 2.589364 3.487839 15 H 4.202096 5.230643 4.109691 3.517272 4.299247 16 H 2.906096 3.974757 2.943271 2.766012 3.775856 17 C 4.045799 4.922530 4.501618 3.143524 4.018931 18 H 5.080110 5.989018 5.449227 4.181383 5.015914 19 H 3.942369 4.760748 4.541912 3.348588 4.311301 20 H 4.165924 4.888428 4.738159 2.952905 3.616049 6 7 8 9 10 6 H 0.000000 7 C 2.730180 0.000000 8 H 2.391939 1.085838 0.000000 9 H 3.269059 1.083208 1.751104 0.000000 10 H 3.646738 1.084603 1.757762 1.749214 0.000000 11 C 2.168368 3.480693 3.670057 3.454653 4.488463 12 H 2.519223 4.431193 4.466565 4.476203 5.445789 13 H 3.047167 3.809327 4.265022 3.687550 4.702209 14 C 2.743257 3.427221 3.473860 3.021987 4.485141 15 H 3.764536 4.373001 4.499486 3.813433 5.391839 16 H 2.984494 2.706766 2.931340 2.072096 3.692122 17 C 2.713454 3.898092 3.483769 3.664274 4.950817 18 H 3.778544 4.856509 4.442737 4.480080 5.887050 19 H 2.737627 3.418376 2.808009 3.227444 4.384311 20 H 2.359647 4.283786 3.777191 4.298014 5.331224 11 12 13 14 15 11 C 0.000000 12 H 1.082710 0.000000 13 H 1.081498 1.754685 0.000000 14 C 1.550094 2.166469 2.178832 0.000000 15 H 2.169153 2.539776 2.462178 1.081361 0.000000 16 H 2.143005 3.036074 2.510599 1.081173 1.747320 17 C 2.584726 2.774370 3.519481 1.562179 2.174598 18 H 3.398142 3.434787 4.230890 2.201264 2.322377 19 H 3.220914 3.604521 4.138150 2.204576 2.967089 20 H 2.590450 2.430024 3.641967 2.198845 2.836510 16 17 18 19 20 16 H 0.000000 17 C 2.180283 0.000000 18 H 2.834514 1.084922 0.000000 19 H 2.339427 1.083778 1.750903 0.000000 20 H 2.976659 1.085954 1.750375 1.751987 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.796463 0.334108 0.055837 2 1 0 -2.653052 0.663235 -0.512622 3 1 0 -1.875507 0.744014 1.056291 4 6 0 -0.530173 0.956464 -0.635806 5 1 0 -0.823957 1.914947 -1.034253 6 1 0 -0.216214 0.327944 -1.459700 7 6 0 -1.805460 -1.223420 0.128207 8 1 0 -1.360937 -1.653760 -0.764121 9 1 0 -1.246163 -1.586334 0.981916 10 1 0 -2.818871 -1.599718 0.216304 11 6 0 0.695991 1.190186 0.308418 12 1 0 1.398694 1.816861 -0.226134 13 1 0 0.360225 1.726693 1.185379 14 6 0 1.390755 -0.134502 0.714985 15 1 0 2.158767 0.066006 1.449353 16 1 0 0.647044 -0.767460 1.178876 17 6 0 2.024172 -0.871320 -0.508242 18 1 0 3.033169 -1.203481 -0.287673 19 1 0 1.445527 -1.742658 -0.791995 20 1 0 2.078353 -0.215386 -1.372019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933216 2.1556074 1.7674972 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.3289435133 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.056868167 A.U. after 9 cycles Convg = 0.8433D-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 0.009245936 0.010470131 -0.003873431 2 1 -0.001299491 -0.003651675 0.002036656 3 1 -0.001349553 -0.002829461 0.000479384 4 6 -0.007742531 0.008614769 0.009885607 5 1 0.000597964 -0.002161614 -0.004511195 6 1 0.000369367 -0.003425891 -0.000828985 7 6 -0.001235598 0.000691351 -0.003897573 8 1 -0.001115770 -0.001845280 -0.000121281 9 1 -0.000029035 -0.000940060 -0.000673849 10 1 -0.000622134 -0.000141474 -0.000572487 11 6 0.008814808 -0.011132761 0.007680348 12 1 -0.000946306 0.003612481 -0.001764883 13 1 -0.002405336 0.001443644 -0.000135222 14 6 0.002525454 -0.005417504 -0.003583132 15 1 -0.001752157 0.001036170 -0.001032363 16 1 0.000413642 0.004763385 0.000127475 17 6 -0.001566713 0.000597606 -0.000380169 18 1 -0.000888556 -0.000557837 0.001012650 19 1 -0.000515683 -0.000554700 -0.000462443 20 1 -0.000498306 0.001428721 0.000614893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011132761 RMS 0.003881301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010118157 RMS 0.002112555 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.87D-04 DEPred=-2.16D-04 R= 1.79D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.0363D+00 9.0507D-01 Trust test= 1.79D+00 RLast= 3.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00041 0.00351 0.00665 0.02733 Eigenvalues --- 0.03620 0.03901 0.04586 0.04650 0.04761 Eigenvalues --- 0.05552 0.05645 0.06604 0.07018 0.07061 Eigenvalues --- 0.07087 0.07288 0.08527 0.08841 0.08878 Eigenvalues --- 0.09894 0.12143 0.12594 0.13385 0.13717 Eigenvalues --- 0.15989 0.16005 0.16014 0.16043 0.16101 Eigenvalues --- 0.16576 0.21916 0.22625 0.23359 0.27651 Eigenvalues --- 0.29267 0.34813 0.35989 0.37121 0.37179 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37237 0.37339 0.37617 0.38305 Eigenvalues --- 0.39692 0.53843 1.96987 5.80074 RFO step: Lambda=-1.45228301D-03 EMin= 6.07688071D-08 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18958434 RMS(Int)= 0.02156122 Iteration 2 RMS(Cart)= 0.03450133 RMS(Int)= 0.00062456 Iteration 3 RMS(Cart)= 0.00094147 RMS(Int)= 0.00005357 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03987 0.00325 0.00000 0.00002 0.00002 2.03988 R2 2.04857 0.00035 0.00000 0.00072 0.00072 2.04929 R3 2.96945 -0.00756 0.00000 0.01698 0.01698 2.98643 R4 2.94653 -0.00632 0.00000 -0.01324 -0.01324 2.93328 R5 2.03859 0.00458 0.00000 -0.00188 -0.00188 2.03671 R6 2.04615 0.00047 0.00000 0.00005 0.00005 2.04620 R7 2.95769 -0.00572 0.00000 0.01177 0.01177 2.96945 R8 2.05194 -0.00109 0.00000 -0.00101 -0.00101 2.05092 R9 2.04697 -0.00110 0.00000 -0.00349 -0.00349 2.04348 R10 2.04960 -0.00014 0.00000 -0.00147 -0.00147 2.04813 R11 2.04602 0.00222 0.00000 -0.00092 -0.00092 2.04511 R12 2.04374 0.00249 0.00000 0.00048 0.00048 2.04421 R13 2.92925 -0.00258 0.00000 0.00176 0.00176 2.93101 R14 2.04348 0.00173 0.00000 -0.00180 -0.00180 2.04167 R15 2.04312 -0.00146 0.00000 0.00102 0.00102 2.04414 R16 2.95209 -0.00349 0.00000 -0.00785 -0.00785 2.94424 R17 2.05021 -0.00082 0.00000 -0.00160 -0.00160 2.04861 R18 2.04804 -0.00031 0.00000 -0.00292 -0.00292 2.04512 R19 2.05216 -0.00128 0.00000 -0.00176 -0.00176 2.05039 A1 1.88899 -0.00102 0.00000 0.00538 0.00535 1.89434 A2 1.86181 0.00207 0.00000 0.00551 0.00524 1.86705 A3 1.90121 -0.00226 0.00000 -0.01370 -0.01376 1.88745 A4 1.89147 0.00029 0.00000 0.01311 0.01313 1.90460 A5 1.91182 0.00037 0.00000 0.00789 0.00800 1.91982 A6 2.00502 0.00049 0.00000 -0.01712 -0.01718 1.98784 A7 1.87026 0.00063 0.00000 0.00764 0.00768 1.87794 A8 1.91631 -0.00150 0.00000 0.00337 0.00328 1.91959 A9 2.00968 0.00087 0.00000 0.00813 0.00810 2.01777 A10 1.88985 -0.00108 0.00000 -0.00200 -0.00202 1.88782 A11 1.87915 -0.00125 0.00000 -0.02461 -0.02460 1.85456 A12 1.89501 0.00217 0.00000 0.00626 0.00618 1.90120 A13 1.93412 -0.00050 0.00000 -0.00505 -0.00506 1.92906 A14 1.94794 0.00006 0.00000 0.00008 0.00008 1.94803 A15 1.93449 -0.00124 0.00000 -0.00428 -0.00428 1.93020 A16 1.87918 0.00096 0.00000 0.00173 0.00172 1.88090 A17 1.88784 0.00030 0.00000 0.00136 0.00134 1.88918 A18 1.87778 0.00052 0.00000 0.00668 0.00668 1.88447 A19 1.87239 -0.00067 0.00000 -0.01161 -0.01183 1.86055 A20 1.89657 -0.00281 0.00000 -0.00799 -0.00794 1.88863 A21 1.96249 0.01012 0.00000 0.02352 0.02350 1.98599 A22 1.89095 0.00090 0.00000 -0.00108 -0.00112 1.88983 A23 1.91053 -0.00437 0.00000 0.00990 0.00992 1.92045 A24 1.92881 -0.00333 0.00000 -0.01348 -0.01339 1.91542 A25 1.91558 -0.00210 0.00000 -0.00894 -0.00894 1.90664 A26 1.88024 0.00158 0.00000 0.00345 0.00343 1.88367 A27 1.95998 0.00238 0.00000 0.00520 0.00518 1.96516 A28 1.88149 -0.00063 0.00000 -0.00288 -0.00288 1.87861 A29 1.90842 0.00000 0.00000 0.00036 0.00037 1.90879 A30 1.91639 -0.00134 0.00000 0.00252 0.00249 1.91888 A31 1.94154 -0.00100 0.00000 0.00116 0.00116 1.94270 A32 1.94736 -0.00040 0.00000 -0.00407 -0.00407 1.94330 A33 1.93710 0.00026 0.00000 0.00066 0.00066 1.93776 A34 1.87930 0.00054 0.00000 -0.00005 -0.00005 1.87925 A35 1.87574 0.00038 0.00000 -0.00027 -0.00027 1.87547 A36 1.87969 0.00029 0.00000 0.00272 0.00272 1.88241 D1 0.57894 -0.00016 0.00000 -0.19017 -0.19013 0.38882 D2 -1.46988 0.00157 0.00000 -0.19392 -0.19387 -1.66376 D3 2.66851 -0.00075 0.00000 -0.21084 -0.21081 2.45770 D4 -1.45148 -0.00018 0.00000 -0.20584 -0.20589 -1.65737 D5 2.78288 0.00155 0.00000 -0.20959 -0.20963 2.57325 D6 0.63809 -0.00077 0.00000 -0.22652 -0.22657 0.41152 D7 2.68750 -0.00123 0.00000 -0.21428 -0.21428 2.47322 D8 0.63868 0.00050 0.00000 -0.21803 -0.21803 0.42065 D9 -1.50611 -0.00182 0.00000 -0.23496 -0.23496 -1.74107 D10 1.45476 0.00027 0.00000 -0.17097 -0.17088 1.28388 D11 -2.73419 0.00118 0.00000 -0.17215 -0.17206 -2.90626 D12 -0.64147 0.00104 0.00000 -0.16653 -0.16645 -0.80792 D13 -2.76530 -0.00208 0.00000 -0.16792 -0.16793 -2.93323 D14 -0.67107 -0.00117 0.00000 -0.16910 -0.16911 -0.84018 D15 1.42165 -0.00131 0.00000 -0.16348 -0.16350 1.25815 D16 -0.63205 -0.00107 0.00000 -0.15681 -0.15688 -0.78893 D17 1.46218 -0.00015 0.00000 -0.15799 -0.15806 1.30412 D18 -2.72828 -0.00029 0.00000 -0.15237 -0.15245 -2.88073 D19 -2.92061 0.00047 0.00000 -0.10019 -0.10023 -3.02083 D20 -0.87972 -0.00030 0.00000 -0.11185 -0.11179 -0.99151 D21 1.26116 0.00022 0.00000 -0.11896 -0.11890 1.14226 D22 -0.83595 0.00093 0.00000 -0.10303 -0.10311 -0.93906 D23 1.20494 0.00016 0.00000 -0.11469 -0.11467 1.09027 D24 -2.93736 0.00068 0.00000 -0.12180 -0.12179 -3.05915 D25 1.20647 0.00012 0.00000 -0.11536 -0.11543 1.09104 D26 -3.03582 -0.00065 0.00000 -0.12701 -0.12699 3.12037 D27 -0.89495 -0.00013 0.00000 -0.13413 -0.13411 -1.02905 D28 -3.03320 0.00086 0.00000 0.00755 0.00763 -3.02557 D29 -0.98908 -0.00013 0.00000 0.00121 0.00129 -0.98779 D30 1.12332 0.00073 0.00000 0.00989 0.00999 1.13330 D31 1.17072 -0.00179 0.00000 0.00055 0.00046 1.17118 D32 -3.06834 -0.00279 0.00000 -0.00579 -0.00588 -3.07422 D33 -0.95595 -0.00192 0.00000 0.00289 0.00282 -0.95313 D34 -0.91058 0.00188 0.00000 0.00395 0.00394 -0.90664 D35 1.13354 0.00089 0.00000 -0.00239 -0.00240 1.13114 D36 -3.03725 0.00176 0.00000 0.00629 0.00629 -3.03096 D37 2.33118 -0.00058 0.00000 0.05056 0.05056 2.38174 D38 -1.85296 -0.00084 0.00000 0.04853 0.04853 -1.80444 D39 0.24355 -0.00057 0.00000 0.04969 0.04969 0.29324 D40 0.20043 0.00050 0.00000 0.05821 0.05821 0.25864 D41 2.29948 0.00023 0.00000 0.05617 0.05617 2.35565 D42 -1.88719 0.00051 0.00000 0.05733 0.05733 -1.82986 D43 -1.86052 0.00205 0.00000 0.06001 0.06002 -1.80050 D44 0.23853 0.00179 0.00000 0.05798 0.05798 0.29651 D45 2.33504 0.00206 0.00000 0.05914 0.05914 2.39418 Item Value Threshold Converged? Maximum Force 0.010118 0.000450 NO RMS Force 0.002113 0.000300 NO Maximum Displacement 0.997338 0.001800 NO RMS Displacement 0.203974 0.001200 NO Predicted change in Energy=-1.308205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345412 1.215077 -2.310180 2 1 0 -1.615612 0.191248 -2.519944 3 1 0 -2.250238 1.773920 -2.098078 4 6 0 -0.674928 1.792813 -3.619445 5 1 0 -1.011254 1.193298 -4.449550 6 1 0 0.402235 1.704209 -3.553606 7 6 0 -0.412662 1.224331 -1.069496 8 1 0 0.573397 0.854620 -1.331945 9 1 0 -0.295018 2.221092 -0.667039 10 1 0 -0.814390 0.592532 -0.285838 11 6 0 -1.043569 3.279023 -3.972255 12 1 0 -0.613133 3.481979 -4.944234 13 1 0 -2.119738 3.349558 -4.056335 14 6 0 -0.529915 4.313629 -2.937156 15 1 0 -0.920457 5.289866 -3.185588 16 1 0 -0.924962 4.039472 -1.968199 17 6 0 1.025591 4.379285 -2.877675 18 1 0 1.375313 5.404570 -2.836331 19 1 0 1.408395 3.866137 -2.005113 20 1 0 1.468467 3.919451 -3.754990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079460 0.000000 3 H 1.084437 1.756580 0.000000 4 C 1.580348 2.158425 2.190095 0.000000 5 H 2.165419 2.256709 2.720592 1.077780 0.000000 6 H 2.199916 2.725659 3.026389 1.082805 1.749771 7 C 1.552226 2.148988 2.176399 2.625679 3.432789 8 H 2.183736 2.577434 3.066755 2.769689 3.513586 9 H 2.194381 3.049179 2.463883 3.007400 3.984563 10 H 2.183462 2.407117 2.596450 3.545851 4.211433 11 C 2.667110 3.459884 2.689595 1.571367 2.139884 12 H 3.551523 4.208451 3.701105 2.147595 2.375136 13 H 2.864376 3.548178 2.516830 2.168365 2.456178 14 C 3.264837 4.283320 3.180202 2.615542 3.500784 15 H 4.189371 5.188664 3.913166 3.532407 4.288090 16 H 2.875924 3.948449 2.627917 2.799394 3.776937 17 C 3.994487 4.964231 4.257552 3.183053 4.095125 18 H 5.023050 6.018676 5.183749 4.226292 5.102254 19 H 3.834663 4.786908 4.215639 3.353353 4.355921 20 H 4.161614 4.993635 4.601894 3.022434 3.750112 6 7 8 9 10 6 H 0.000000 7 C 2.658033 0.000000 8 H 2.384717 1.085301 0.000000 9 H 3.014233 1.081363 1.750283 0.000000 10 H 3.659824 1.083825 1.757551 1.751363 0.000000 11 C 2.178453 3.611899 3.932372 3.550211 4.567213 12 H 2.474931 4.488959 4.621634 4.470506 5.485440 13 H 3.052910 4.043749 4.571651 4.011280 4.849925 14 C 2.838659 3.611878 3.969728 3.096339 4.577879 15 H 3.839517 4.611320 5.033786 4.018909 5.521299 16 H 3.119041 2.999189 3.576755 2.323005 3.837181 17 C 2.828690 3.910476 3.875181 3.359869 4.943951 18 H 3.892818 4.877802 4.858836 4.198853 5.869883 19 H 2.843259 3.342270 3.196813 2.719969 4.314299 20 H 2.466719 4.244314 4.008178 3.940780 5.321170 11 12 13 14 15 11 C 0.000000 12 H 1.082224 0.000000 13 H 1.081750 1.753783 0.000000 14 C 1.551026 2.174150 2.170146 0.000000 15 H 2.162751 2.540815 2.441572 1.080407 0.000000 16 H 2.146763 3.043816 2.502755 1.081712 1.745148 17 C 2.586524 2.785900 3.513214 1.558027 2.170500 18 H 3.414567 3.477575 4.234013 2.197774 2.325016 19 H 3.197887 3.587839 4.113647 2.196816 2.973899 20 H 2.601476 2.436953 3.645655 2.194940 2.812332 16 17 18 19 20 16 H 0.000000 17 C 2.178824 0.000000 18 H 2.812190 1.084077 0.000000 19 H 2.340077 1.082232 1.748941 0.000000 20 H 2.989235 1.085020 1.748768 1.751720 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.738109 0.362567 0.209989 2 1 0 -2.639202 0.839454 -0.144756 3 1 0 -1.592691 0.630993 1.250568 4 6 0 -0.542242 0.941116 -0.645981 5 1 0 -0.857356 1.891124 -1.045728 6 1 0 -0.327625 0.279990 -1.476232 7 6 0 -1.920132 -1.173325 0.078418 8 1 0 -1.856489 -1.476363 -0.961772 9 1 0 -1.159950 -1.712914 0.626425 10 1 0 -2.887476 -1.476766 0.461622 11 6 0 0.788013 1.215703 0.144093 12 1 0 1.457338 1.717713 -0.542345 13 1 0 0.564636 1.893596 0.956956 14 6 0 1.461060 -0.066064 0.700656 15 1 0 2.297410 0.213314 1.324953 16 1 0 0.740689 -0.575457 1.326505 17 6 0 1.954533 -1.021040 -0.427153 18 1 0 2.943419 -1.408768 -0.210371 19 1 0 1.289209 -1.866181 -0.546760 20 1 0 2.009353 -0.503479 -1.379200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417811 2.1341939 1.7231820 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2743621072 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.057872261 A.U. after 11 cycles Convg = 0.8734D-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 0.012010777 0.008512703 -0.008128655 2 1 -0.003210772 -0.002717294 0.001215123 3 1 -0.000953348 -0.002265403 0.000392158 4 6 -0.008706045 0.011096913 0.009518811 5 1 0.001096183 -0.003903277 -0.004344551 6 1 0.000294572 -0.002154049 0.000003003 7 6 -0.001477217 0.000962598 -0.003602213 8 1 -0.001125493 -0.001308270 0.000017372 9 1 0.000037378 0.001602197 -0.000253027 10 1 -0.000444227 -0.000012353 0.000608794 11 6 0.006451542 -0.012376096 0.011140245 12 1 -0.000435261 0.004553183 -0.001987290 13 1 -0.002436096 0.000972544 -0.000741190 14 6 0.003059528 -0.007557742 -0.004786785 15 1 -0.001869040 0.001711503 -0.001211652 16 1 -0.000267593 0.003011375 0.001529149 17 6 -0.001216355 0.000269675 -0.000343690 18 1 -0.000838788 0.000113035 0.001017576 19 1 0.000426181 -0.001355635 -0.000049010 20 1 -0.000395925 0.000844391 0.000005829 ------------------------------------------------------------------- Cartesian Forces: Max 0.012376096 RMS 0.004332595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011875436 RMS 0.002275778 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.00D-03 DEPred=-1.31D-03 R= 7.68D-01 SS= 1.41D+00 RLast= 8.95D-01 DXNew= 4.0363D+00 2.6860D+00 Trust test= 7.68D-01 RLast= 8.95D-01 DXMaxT set to 2.69D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00070 0.00304 0.00677 0.02478 Eigenvalues --- 0.03218 0.03831 0.04407 0.04709 0.04741 Eigenvalues --- 0.05282 0.05642 0.06490 0.06991 0.07057 Eigenvalues --- 0.07083 0.07250 0.08585 0.08743 0.08967 Eigenvalues --- 0.09871 0.10385 0.12611 0.13271 0.13785 Eigenvalues --- 0.15628 0.16013 0.16034 0.16085 0.16209 Eigenvalues --- 0.16583 0.17897 0.22163 0.22846 0.27674 Eigenvalues --- 0.29272 0.34374 0.35701 0.37013 0.37132 Eigenvalues --- 0.37206 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37234 0.37291 0.37334 0.37609 0.38189 Eigenvalues --- 0.39531 0.53861 0.70581 5.89177 RFO step: Lambda=-2.02867587D-03 EMin= 1.25787948D-06 Quartic linear search produced a step of 0.04223. Iteration 1 RMS(Cart)= 0.07200350 RMS(Int)= 0.00268534 Iteration 2 RMS(Cart)= 0.00393997 RMS(Int)= 0.00027982 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.00027973 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03988 0.00314 0.00000 0.00481 0.00481 2.04469 R2 2.04929 -0.00030 0.00003 0.00149 0.00152 2.05081 R3 2.98643 -0.01188 0.00072 -0.02210 -0.02139 2.96504 R4 2.93328 -0.00438 -0.00056 -0.02778 -0.02834 2.90495 R5 2.03671 0.00518 -0.00008 0.00853 0.00845 2.04516 R6 2.04620 0.00047 0.00000 -0.00058 -0.00058 2.04563 R7 2.96945 -0.01089 0.00050 -0.01279 -0.01229 2.95716 R8 2.05092 -0.00058 -0.00004 -0.01103 -0.01108 2.03984 R9 2.04348 0.00139 -0.00015 0.00573 0.00558 2.04906 R10 2.04813 0.00061 -0.00006 0.00218 0.00211 2.05025 R11 2.04511 0.00247 -0.00004 0.00359 0.00355 2.04866 R12 2.04421 0.00254 0.00002 0.00280 0.00282 2.04703 R13 2.93101 -0.00490 0.00007 0.00127 0.00134 2.93236 R14 2.04167 0.00250 -0.00008 0.00239 0.00231 2.04399 R15 2.04414 0.00070 0.00004 0.01289 0.01293 2.05707 R16 2.94424 -0.00200 -0.00033 -0.01670 -0.01703 2.92721 R17 2.04861 -0.00012 -0.00007 0.00105 0.00098 2.04959 R18 2.04512 0.00075 -0.00012 0.00050 0.00037 2.04550 R19 2.05039 -0.00052 -0.00007 0.00004 -0.00003 2.05036 A1 1.89434 -0.00163 0.00023 0.00318 0.00329 1.89763 A2 1.86705 0.00257 0.00022 0.02446 0.02398 1.89103 A3 1.88745 0.00027 -0.00058 -0.01329 -0.01381 1.87364 A4 1.90460 0.00063 0.00055 0.00233 0.00324 1.90784 A5 1.91982 0.00023 0.00034 0.03491 0.03528 1.95510 A6 1.98784 -0.00205 -0.00073 -0.05023 -0.05096 1.93688 A7 1.87794 0.00243 0.00032 0.01819 0.01793 1.89587 A8 1.91959 0.00089 0.00014 0.00272 0.00330 1.92289 A9 2.01777 -0.00691 0.00034 -0.05437 -0.05403 1.96374 A10 1.88782 -0.00211 -0.00009 0.00335 0.00309 1.89092 A11 1.85456 0.00281 -0.00104 -0.00566 -0.00684 1.84772 A12 1.90120 0.00308 0.00026 0.03796 0.03820 1.93940 A13 1.92906 -0.00055 -0.00021 0.00248 0.00224 1.93130 A14 1.94803 -0.00081 0.00000 -0.00492 -0.00491 1.94311 A15 1.93020 0.00017 -0.00018 -0.01268 -0.01288 1.91733 A16 1.88090 0.00095 0.00007 0.00281 0.00289 1.88379 A17 1.88918 -0.00007 0.00006 -0.00525 -0.00524 1.88395 A18 1.88447 0.00036 0.00028 0.01823 0.01851 1.90298 A19 1.86055 0.00312 -0.00050 0.00711 0.00534 1.86589 A20 1.88863 -0.00012 -0.00034 -0.03254 -0.03244 1.85619 A21 1.98599 0.00006 0.00099 0.04065 0.04113 2.02712 A22 1.88983 -0.00060 -0.00005 -0.00274 -0.00261 1.88722 A23 1.92045 -0.00245 0.00042 0.01940 0.01889 1.93934 A24 1.91542 0.00004 -0.00057 -0.03304 -0.03305 1.88237 A25 1.90664 -0.00112 -0.00038 -0.01946 -0.01976 1.88688 A26 1.88367 0.00120 0.00014 -0.00125 -0.00179 1.88188 A27 1.96516 0.00086 0.00022 0.02268 0.02265 1.98781 A28 1.87861 -0.00060 -0.00012 -0.01105 -0.01114 1.86747 A29 1.90879 0.00048 0.00002 -0.01591 -0.01565 1.89314 A30 1.91888 -0.00089 0.00011 0.02356 0.02340 1.94228 A31 1.94270 -0.00111 0.00005 -0.00470 -0.00464 1.93805 A32 1.94330 0.00037 -0.00017 0.00760 0.00742 1.95071 A33 1.93776 -0.00011 0.00003 0.00281 0.00282 1.94058 A34 1.87925 0.00041 0.00000 -0.00572 -0.00571 1.87354 A35 1.87547 0.00060 -0.00001 -0.00053 -0.00054 1.87493 A36 1.88241 -0.00010 0.00011 0.00016 0.00024 1.88265 D1 0.38882 -0.00068 -0.00803 0.06038 0.05261 0.44143 D2 -1.66376 -0.00004 -0.00819 0.04440 0.03646 -1.62729 D3 2.45770 0.00034 -0.00890 0.03243 0.02354 2.48124 D4 -1.65737 -0.00048 -0.00869 0.04202 0.03346 -1.62391 D5 2.57325 0.00016 -0.00885 0.02604 0.01731 2.59056 D6 0.41152 0.00053 -0.00957 0.01408 0.00438 0.41591 D7 2.47322 0.00018 -0.00905 0.03029 0.02112 2.49434 D8 0.42065 0.00082 -0.00921 0.01431 0.00497 0.42562 D9 -1.74107 0.00120 -0.00992 0.00235 -0.00796 -1.74903 D10 1.28388 0.00056 -0.00722 -0.09876 -0.10571 1.17816 D11 -2.90626 0.00086 -0.00727 -0.09680 -0.10381 -3.01007 D12 -0.80792 0.00089 -0.00703 -0.08560 -0.09239 -0.90032 D13 -2.93323 -0.00112 -0.00709 -0.08291 -0.08984 -3.02308 D14 -0.84018 -0.00082 -0.00714 -0.08095 -0.08794 -0.92813 D15 1.25815 -0.00080 -0.00690 -0.06975 -0.07652 1.18163 D16 -0.78893 -0.00160 -0.00662 -0.08938 -0.09638 -0.88532 D17 1.30412 -0.00130 -0.00667 -0.08741 -0.09448 1.20964 D18 -2.88073 -0.00127 -0.00644 -0.07622 -0.08306 -2.96380 D19 -3.02083 -0.00130 -0.00423 0.16243 0.15793 -2.86291 D20 -0.99151 -0.00045 -0.00472 0.14680 0.14181 -0.84970 D21 1.14226 -0.00044 -0.00502 0.10791 0.10235 1.24460 D22 -0.93906 -0.00040 -0.00435 0.14856 0.14445 -0.79460 D23 1.09027 0.00045 -0.00484 0.13293 0.12833 1.21861 D24 -3.05915 0.00046 -0.00514 0.09403 0.08887 -2.97028 D25 1.09104 0.00014 -0.00487 0.16828 0.16370 1.25474 D26 3.12037 0.00099 -0.00536 0.15265 0.14758 -3.01524 D27 -1.02905 0.00100 -0.00566 0.11375 0.10812 -0.92094 D28 -3.02557 0.00109 0.00032 -0.05737 -0.05680 -3.08236 D29 -0.98779 0.00044 0.00005 -0.08167 -0.08124 -1.06903 D30 1.13330 0.00070 0.00042 -0.03856 -0.03779 1.09551 D31 1.17118 -0.00120 0.00002 -0.10752 -0.10788 1.06330 D32 -3.07422 -0.00185 -0.00025 -0.13182 -0.13232 3.07664 D33 -0.95313 -0.00159 0.00012 -0.08870 -0.08887 -1.04200 D34 -0.90664 0.00101 0.00017 -0.09569 -0.09560 -1.00225 D35 1.13114 0.00036 -0.00010 -0.11998 -0.12005 1.01109 D36 -3.03096 0.00062 0.00027 -0.07687 -0.07660 -3.10755 D37 2.38174 -0.00005 0.00213 -0.00335 -0.00140 2.38034 D38 -1.80444 -0.00004 0.00205 -0.00865 -0.00679 -1.81123 D39 0.29324 0.00000 0.00210 -0.00144 0.00048 0.29372 D40 0.25864 0.00046 0.00246 0.01747 0.01990 0.27854 D41 2.35565 0.00048 0.00237 0.01217 0.01450 2.37015 D42 -1.82986 0.00051 0.00242 0.01938 0.02178 -1.80808 D43 -1.80050 0.00143 0.00253 0.02650 0.02925 -1.77125 D44 0.29651 0.00145 0.00245 0.02121 0.02385 0.32036 D45 2.39418 0.00148 0.00250 0.02841 0.03113 2.42531 Item Value Threshold Converged? Maximum Force 0.011875 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.346094 0.001800 NO RMS Displacement 0.072762 0.001200 NO Predicted change in Energy=-1.358517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368656 1.192961 -2.341313 2 1 0 -1.617932 0.157898 -2.534296 3 1 0 -2.286699 1.747213 -2.174739 4 6 0 -0.636944 1.768541 -3.604311 5 1 0 -0.943070 1.197611 -4.471255 6 1 0 0.435146 1.669221 -3.492228 7 6 0 -0.447256 1.220954 -1.111143 8 1 0 0.505343 0.767026 -1.338502 9 1 0 -0.262460 2.236721 -0.779765 10 1 0 -0.899223 0.660676 -0.299405 11 6 0 -1.037468 3.251067 -3.905126 12 1 0 -0.722717 3.462834 -4.920689 13 1 0 -2.119639 3.287094 -3.873191 14 6 0 -0.496612 4.319227 -2.918012 15 1 0 -0.897438 5.280475 -3.210021 16 1 0 -0.896985 4.093991 -1.931135 17 6 0 1.048797 4.420550 -2.888142 18 1 0 1.371164 5.456122 -2.884100 19 1 0 1.464993 3.949558 -2.006892 20 1 0 1.489767 3.946370 -3.758736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082006 0.000000 3 H 1.085240 1.761378 0.000000 4 C 1.569030 2.168280 2.183077 0.000000 5 H 2.172049 2.299620 2.716871 1.082251 0.000000 6 H 2.192061 2.723391 3.024947 1.082499 1.755104 7 C 1.537232 2.127424 2.189003 2.559633 3.396576 8 H 2.167701 2.511823 3.074990 2.727956 3.478139 9 H 2.179802 3.039274 2.506614 2.887471 3.894879 10 H 2.161732 2.400846 2.573427 3.495505 4.206489 11 C 2.605954 3.432756 2.610823 1.564862 2.132158 12 H 3.496103 4.173594 3.595781 2.147286 2.319867 13 H 2.701114 3.440381 2.298670 2.139319 2.471424 14 C 3.296450 4.326807 3.220579 2.645128 3.515164 15 H 4.205290 5.216944 3.935200 3.543586 4.273473 16 H 2.967608 4.046776 2.738251 2.876605 3.852707 17 C 4.069450 5.040521 4.333729 3.223006 4.106229 18 H 5.096642 6.093294 5.257296 4.260217 5.099966 19 H 3.967396 4.915208 4.353584 3.424430 4.409656 20 H 4.214372 5.050700 4.648337 3.047899 3.739259 6 7 8 9 10 6 H 0.000000 7 C 2.578594 0.000000 8 H 2.336113 1.079439 0.000000 9 H 2.857651 1.084317 1.749775 0.000000 10 H 3.604417 1.084944 1.750383 1.766389 0.000000 11 C 2.200299 3.503720 3.890796 3.376006 4.441898 12 H 2.568695 4.428831 4.648395 4.343091 5.407356 13 H 3.047880 3.833368 4.434628 3.757882 4.599938 14 C 2.867129 3.586992 4.014586 2.993954 4.517100 15 H 3.859608 4.592131 5.083463 3.946363 5.460240 16 H 3.176648 3.021422 3.658748 2.275462 3.801342 17 C 2.882932 3.953899 4.005617 3.306624 4.963163 18 H 3.947982 4.938287 5.012598 4.178695 5.901830 19 H 2.909767 3.450268 3.390602 2.724656 4.395654 20 H 2.523621 4.264939 4.115198 3.855836 5.335731 11 12 13 14 15 11 C 0.000000 12 H 1.084104 0.000000 13 H 1.083241 1.754858 0.000000 14 C 1.551737 2.189805 2.147529 0.000000 15 H 2.149715 2.502144 2.430460 1.081632 0.000000 16 H 2.151022 3.060418 2.432601 1.088556 1.744504 17 C 2.598932 2.861245 3.506284 1.549015 2.151954 18 H 3.421442 3.536272 4.227136 2.186839 2.298614 19 H 3.217685 3.676029 4.095304 2.194240 2.966469 20 H 2.625223 2.545394 3.670907 2.188959 2.789206 16 17 18 19 20 16 H 0.000000 17 C 2.192845 0.000000 18 H 2.812123 1.084595 0.000000 19 H 2.367602 1.082430 1.745862 0.000000 20 H 3.009734 1.085004 1.748829 1.752022 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.767367 0.327839 0.206553 2 1 0 -2.698135 0.738388 -0.162033 3 1 0 -1.627306 0.649209 1.233612 4 6 0 -0.596965 0.886962 -0.676283 5 1 0 -0.907594 1.831136 -1.104433 6 1 0 -0.379136 0.201364 -1.485176 7 6 0 -1.862728 -1.201942 0.089255 8 1 0 -1.882400 -1.503889 -0.946906 9 1 0 -1.016436 -1.687348 0.562453 10 1 0 -2.777547 -1.551026 0.556533 11 6 0 0.688323 1.198718 0.160159 12 1 0 1.319560 1.829759 -0.455151 13 1 0 0.362614 1.778939 1.014950 14 6 0 1.473654 -0.030005 0.690615 15 1 0 2.294530 0.331108 1.295335 16 1 0 0.812744 -0.587820 1.351672 17 6 0 2.048505 -0.936918 -0.425852 18 1 0 3.066952 -1.234054 -0.200412 19 1 0 1.467457 -1.842154 -0.546627 20 1 0 2.064162 -0.421532 -1.380507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6863239 2.1008634 1.7270268 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.8705158726 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.057483115 A.U. after 10 cycles Convg = 0.2417D-08 -V/T = 2.0016 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 0.016020161 0.000849112 -0.011178347 2 1 -0.003975695 -0.000957343 -0.000768341 3 1 0.001130700 -0.002469420 0.002492168 4 6 -0.014457020 0.010216907 0.005493431 5 1 0.001980719 -0.002829541 -0.001420802 6 1 0.000236044 -0.000115211 -0.000939226 7 6 -0.007159342 0.002914548 0.007138069 8 1 0.002218810 -0.002375649 -0.001566907 9 1 -0.000264271 -0.001493767 0.001005645 10 1 0.001331785 0.002170111 0.002760676 11 6 0.004459165 -0.009578961 0.004993105 12 1 0.000725207 0.006486973 0.000420925 13 1 -0.001980554 0.001784871 -0.003916900 14 6 -0.002527199 -0.006679476 -0.002945341 15 1 -0.002865512 0.001008896 -0.000770460 16 1 0.003771474 0.003137857 -0.002148219 17 6 0.002342911 -0.000430660 0.000667528 18 1 -0.000618652 -0.000216054 0.000775160 19 1 0.000205748 -0.001997364 -0.000022688 20 1 -0.000574480 0.000574170 -0.000069476 ------------------------------------------------------------------- Cartesian Forces: Max 0.016020161 RMS 0.004517872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009743930 RMS 0.002515271 Search for a local minimum. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 3.89D-04 DEPred=-1.36D-03 R=-2.86D-01 Trust test=-2.86D-01 RLast= 5.87D-01 DXMaxT set to 1.34D+00 ITU= -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00153 0.00390 0.00691 0.02644 Eigenvalues --- 0.03443 0.04033 0.04549 0.04695 0.05032 Eigenvalues --- 0.05549 0.05982 0.06322 0.07000 0.07063 Eigenvalues --- 0.07156 0.07321 0.08199 0.08923 0.09020 Eigenvalues --- 0.09539 0.11401 0.12379 0.13182 0.13848 Eigenvalues --- 0.15926 0.16012 0.16037 0.16101 0.16462 Eigenvalues --- 0.16673 0.21339 0.22587 0.23253 0.28566 Eigenvalues --- 0.29300 0.33853 0.35741 0.36949 0.37144 Eigenvalues --- 0.37214 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.37246 0.37285 0.37455 0.37612 0.38124 Eigenvalues --- 0.39691 0.51219 0.54297 5.79287 RFO step: Lambda=-1.66926025D-03 EMin= 1.33873396D-06 Quartic linear search produced a step of -0.57567. Iteration 1 RMS(Cart)= 0.07473504 RMS(Int)= 0.00377899 Iteration 2 RMS(Cart)= 0.00419444 RMS(Int)= 0.00008437 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00008356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04469 0.00197 -0.00277 0.00294 0.00017 2.04487 R2 2.05081 -0.00184 -0.00087 -0.00172 -0.00259 2.04822 R3 2.96504 -0.00393 0.01231 -0.00539 0.00692 2.97196 R4 2.90495 0.00517 0.01631 -0.00740 0.00891 2.91386 R5 2.04516 0.00207 -0.00486 0.00233 -0.00254 2.04262 R6 2.04563 0.00015 0.00033 -0.00042 -0.00008 2.04554 R7 2.95716 -0.00577 0.00708 -0.00030 0.00678 2.96394 R8 2.03984 0.00329 0.00638 0.00124 0.00762 2.04746 R9 2.04906 -0.00114 -0.00321 0.00210 -0.00111 2.04795 R10 2.05025 0.00039 -0.00122 0.00071 -0.00050 2.04974 R11 2.04866 0.00108 -0.00205 0.00048 -0.00156 2.04710 R12 2.04703 0.00192 -0.00162 0.00223 0.00061 2.04764 R13 2.93236 -0.00613 -0.00077 -0.00382 -0.00460 2.92776 R14 2.04399 0.00217 -0.00133 0.00158 0.00025 2.04424 R15 2.05707 -0.00398 -0.00745 -0.00043 -0.00788 2.04920 R16 2.92721 0.00124 0.00980 -0.00155 0.00826 2.93547 R17 2.04959 -0.00039 -0.00056 -0.00040 -0.00097 2.04862 R18 2.04550 0.00093 -0.00022 0.00038 0.00017 2.04566 R19 2.05036 -0.00043 0.00002 -0.00016 -0.00014 2.05022 A1 1.89763 0.00020 -0.00190 -0.00334 -0.00510 1.89253 A2 1.89103 -0.00221 -0.01380 0.00846 -0.00551 1.88553 A3 1.87364 -0.00046 0.00795 0.00911 0.01681 1.89046 A4 1.90784 -0.00161 -0.00187 -0.00211 -0.00394 1.90391 A5 1.95510 -0.00573 -0.02031 -0.01221 -0.03240 1.92270 A6 1.93688 0.00974 0.02934 0.00087 0.03009 1.96697 A7 1.89587 -0.00102 -0.01032 0.00001 -0.01037 1.88550 A8 1.92289 -0.00191 -0.00190 -0.00188 -0.00391 1.91897 A9 1.96374 0.00542 0.03110 -0.00374 0.02731 1.99105 A10 1.89092 -0.00022 -0.00178 -0.00484 -0.00651 1.88440 A11 1.84772 0.00036 0.00394 0.01072 0.01469 1.86240 A12 1.93940 -0.00268 -0.02199 0.00010 -0.02180 1.91760 A13 1.93130 -0.00244 -0.00129 -0.00458 -0.00587 1.92543 A14 1.94311 0.00099 0.00283 -0.00923 -0.00640 1.93671 A15 1.91733 0.00439 0.00741 0.00409 0.01153 1.92885 A16 1.88379 0.00062 -0.00166 0.00681 0.00512 1.88891 A17 1.88395 -0.00063 0.00301 0.00151 0.00455 1.88850 A18 1.90298 -0.00308 -0.01066 0.00180 -0.00884 1.89414 A19 1.86589 0.00659 -0.00307 0.00978 0.00646 1.87234 A20 1.85619 0.00277 0.01867 0.01033 0.02888 1.88507 A21 2.02712 -0.00703 -0.02368 -0.00517 -0.02889 1.99823 A22 1.88722 -0.00201 0.00150 -0.00643 -0.00493 1.88228 A23 1.93934 -0.00296 -0.01088 -0.01726 -0.02790 1.91144 A24 1.88237 0.00297 0.01902 0.00944 0.02851 1.91088 A25 1.88688 -0.00039 0.01137 -0.00301 0.00834 1.89522 A26 1.88188 0.00308 0.00103 0.00832 0.00946 1.89133 A27 1.98781 -0.00266 -0.01304 -0.00226 -0.01522 1.97258 A28 1.86747 -0.00083 0.00641 -0.00089 0.00549 1.87296 A29 1.89314 0.00277 0.00901 0.00347 0.01245 1.90558 A30 1.94228 -0.00188 -0.01347 -0.00559 -0.01892 1.92336 A31 1.93805 -0.00041 0.00267 -0.00145 0.00123 1.93928 A32 1.95071 -0.00022 -0.00427 0.00138 -0.00289 1.94783 A33 1.94058 -0.00053 -0.00162 -0.00221 -0.00383 1.93676 A34 1.87354 0.00066 0.00329 0.00087 0.00415 1.87769 A35 1.87493 0.00054 0.00031 0.00156 0.00187 1.87680 A36 1.88265 0.00005 -0.00014 -0.00001 -0.00014 1.88251 D1 0.44143 -0.00336 -0.03029 -0.06005 -0.09042 0.35101 D2 -1.62729 -0.00137 -0.02099 -0.05307 -0.07420 -1.70149 D3 2.48124 -0.00038 -0.01355 -0.04903 -0.06262 2.41862 D4 -1.62391 -0.00141 -0.01926 -0.05972 -0.07899 -1.70290 D5 2.59056 0.00058 -0.00996 -0.05274 -0.06277 2.52779 D6 0.41591 0.00157 -0.00252 -0.04871 -0.05119 0.36471 D7 2.49434 0.00034 -0.01216 -0.04334 -0.05539 2.43895 D8 0.42562 0.00234 -0.00286 -0.03636 -0.03917 0.38645 D9 -1.74903 0.00333 0.00458 -0.03232 -0.02759 -1.77662 D10 1.17816 0.00175 0.06086 -0.16865 -0.10777 1.07039 D11 -3.01007 0.00156 0.05976 -0.16923 -0.10942 -3.11949 D12 -0.90032 0.00128 0.05319 -0.17026 -0.11704 -1.01735 D13 -3.02308 -0.00165 0.05172 -0.17407 -0.12240 3.13771 D14 -0.92813 -0.00184 0.05063 -0.17464 -0.12404 -1.05216 D15 1.18163 -0.00212 0.04405 -0.17568 -0.13166 1.04997 D16 -0.88532 -0.00077 0.05549 -0.18486 -0.12938 -1.01470 D17 1.20964 -0.00096 0.05439 -0.18543 -0.13103 1.07861 D18 -2.96380 -0.00124 0.04782 -0.18646 -0.13865 -3.10244 D19 -2.86291 -0.00315 -0.09091 -0.00187 -0.09288 -2.95579 D20 -0.84970 -0.00104 -0.08163 0.00027 -0.08127 -0.93097 D21 1.24460 0.00042 -0.05892 0.01670 -0.04207 1.20253 D22 -0.79460 -0.00119 -0.08316 0.00280 -0.08046 -0.87506 D23 1.21861 0.00092 -0.07388 0.00494 -0.06884 1.14976 D24 -2.97028 0.00239 -0.05116 0.02137 -0.02964 -2.99992 D25 1.25474 -0.00263 -0.09423 0.00333 -0.09115 1.16358 D26 -3.01524 -0.00053 -0.08496 0.00546 -0.07954 -3.09478 D27 -0.92094 0.00094 -0.06224 0.02189 -0.04034 -0.96128 D28 -3.08236 0.00038 0.03270 0.05110 0.08389 -2.99847 D29 -1.06903 0.00079 0.04677 0.05280 0.09970 -0.96933 D30 1.09551 -0.00116 0.02175 0.05028 0.07209 1.16760 D31 1.06330 -0.00068 0.06210 0.05612 0.11808 1.18138 D32 3.07664 -0.00027 0.07617 0.05782 0.13389 -3.07266 D33 -1.04200 -0.00222 0.05116 0.05530 0.10628 -0.93573 D34 -1.00225 0.00164 0.05504 0.06807 0.12317 -0.87908 D35 1.01109 0.00205 0.06911 0.06977 0.13898 1.15007 D36 -3.10755 0.00010 0.04409 0.06725 0.11137 -2.99619 D37 2.38034 0.00023 0.00080 0.06341 0.06423 2.44457 D38 -1.81123 0.00065 0.00391 0.06446 0.06838 -1.74285 D39 0.29372 0.00019 -0.00028 0.06387 0.06360 0.35732 D40 0.27854 0.00048 -0.01145 0.06624 0.05479 0.33333 D41 2.37015 0.00090 -0.00835 0.06729 0.05894 2.42910 D42 -1.80808 0.00043 -0.01254 0.06669 0.05416 -1.75392 D43 -1.77125 0.00089 -0.01684 0.06844 0.05159 -1.71967 D44 0.32036 0.00130 -0.01373 0.06948 0.05574 0.37610 D45 2.42531 0.00084 -0.01792 0.06889 0.05095 2.47627 Item Value Threshold Converged? Maximum Force 0.009744 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.308503 0.001800 NO RMS Displacement 0.075132 0.001200 NO Predicted change in Energy=-1.593003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356764 1.198433 -2.324068 2 1 0 -1.650580 0.179687 -2.540324 3 1 0 -2.250888 1.778556 -2.127156 4 6 0 -0.637465 1.778267 -3.596767 5 1 0 -0.926877 1.177523 -4.447478 6 1 0 0.436039 1.699705 -3.482208 7 6 0 -0.446275 1.186366 -1.079693 8 1 0 0.446655 0.603773 -1.272482 9 1 0 -0.143627 2.191662 -0.810897 10 1 0 -0.963249 0.744528 -0.234683 11 6 0 -1.030565 3.258426 -3.935339 12 1 0 -0.631256 3.480741 -4.917488 13 1 0 -2.111070 3.312500 -3.996119 14 6 0 -0.517009 4.308057 -2.918049 15 1 0 -0.958521 5.265941 -3.158340 16 1 0 -0.869587 4.028619 -1.931388 17 6 0 1.030288 4.445425 -2.915737 18 1 0 1.330085 5.482613 -2.817768 19 1 0 1.477871 3.896890 -2.096821 20 1 0 1.454907 4.068398 -3.840195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.083869 1.757116 0.000000 4 C 1.572693 2.167471 2.182404 0.000000 5 H 2.166590 2.270828 2.738273 1.080907 0.000000 6 H 2.192421 2.748014 3.010309 1.082455 1.749846 7 C 1.541949 2.144107 2.168985 2.592791 3.401916 8 H 2.170662 2.487100 3.063873 2.820825 3.506620 9 H 2.178966 3.051207 2.518678 2.859343 3.855733 10 H 2.174032 2.471326 2.511709 3.532472 4.235145 11 C 2.635560 3.436440 2.636044 1.568449 2.145506 12 H 3.530031 4.193672 3.647820 2.154707 2.369200 13 H 2.798930 3.485097 2.421890 2.164454 2.482773 14 C 3.275327 4.297801 3.167053 2.622023 3.508188 15 H 4.171238 5.170190 3.859457 3.529754 4.286961 16 H 2.898533 3.974296 2.647470 2.809173 3.802991 17 C 4.073212 5.052179 4.301182 3.218530 4.105594 18 H 5.081053 6.089529 5.198111 4.266178 5.126756 19 H 3.920264 4.878678 4.288578 3.348589 4.324737 20 H 4.294280 5.143519 4.680897 3.111588 3.794581 6 7 8 9 10 6 H 0.000000 7 C 2.610379 0.000000 8 H 2.466591 1.083469 0.000000 9 H 2.777398 1.083728 1.755814 0.000000 10 H 3.662894 1.084677 1.756322 1.760113 0.000000 11 C 2.187663 3.576248 4.039824 3.418594 4.474268 12 H 2.524131 4.475159 4.767065 4.331697 5.433760 13 H 3.058263 3.974610 4.614905 3.908036 4.696847 14 C 2.833739 3.623467 4.166325 3.009756 4.483115 15 H 3.842880 4.607180 5.221761 3.952940 5.384326 16 H 3.087644 2.997162 3.727764 2.270888 3.697680 17 C 2.865833 4.021538 4.218911 3.299679 4.985869 18 H 3.943500 4.963275 5.193404 4.126709 5.863545 19 H 2.798630 3.476180 3.547896 2.681541 4.400456 20 H 2.603258 4.420518 4.428697 3.905650 5.467660 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 H 1.083563 1.751307 0.000000 14 C 1.549304 2.166855 2.166656 0.000000 15 H 2.153841 2.527577 2.417886 1.081765 0.000000 16 H 2.152889 3.045286 2.513408 1.084388 1.744788 17 C 2.587600 2.774591 3.509825 1.553385 2.165056 18 H 3.430546 3.501882 4.235499 2.191209 2.323932 19 H 3.174907 3.546514 4.102357 2.196137 2.989503 20 H 2.615851 2.420326 3.648545 2.190032 2.779149 16 17 18 19 20 16 H 0.000000 17 C 2.179954 0.000000 18 H 2.781785 1.084083 0.000000 19 H 2.356964 1.082518 1.748177 0.000000 20 H 3.008056 1.084930 1.749555 1.751940 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.755663 0.349573 0.208128 2 1 0 -2.665740 0.830196 -0.126085 3 1 0 -1.589093 0.614859 1.245745 4 6 0 -0.566479 0.900924 -0.660905 5 1 0 -0.878578 1.838725 -1.098494 6 1 0 -0.348094 0.212498 -1.467184 7 6 0 -1.935023 -1.175824 0.071742 8 1 0 -2.105618 -1.443457 -0.964199 9 1 0 -1.052993 -1.702378 0.417041 10 1 0 -2.786760 -1.511919 0.653214 11 6 0 0.739431 1.196892 0.155816 12 1 0 1.410980 1.740946 -0.497265 13 1 0 0.477972 1.848814 0.980889 14 6 0 1.455892 -0.064166 0.700572 15 1 0 2.251313 0.250221 1.362902 16 1 0 0.746689 -0.630489 1.294042 17 6 0 2.050096 -0.957993 -0.422370 18 1 0 3.020810 -1.348191 -0.138301 19 1 0 1.409170 -1.802674 -0.640482 20 1 0 2.180418 -0.393582 -1.339719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6893498 2.0730372 1.7060511 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2784919130 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.059478232 A.U. after 10 cycles Convg = 0.1681D-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 0.010251998 0.005218588 -0.008207345 2 1 -0.002915070 -0.000910584 0.000999997 3 1 -0.001108749 -0.001710080 0.000619286 4 6 -0.010701901 0.008915893 0.005961588 5 1 0.001536330 -0.002036922 -0.002756005 6 1 0.000958129 -0.000643108 -0.000442943 7 6 -0.002364560 0.001422709 0.000456767 8 1 0.000564892 -0.000541912 -0.000100963 9 1 0.000109588 -0.000935868 0.000700351 10 1 0.000622752 0.000484013 0.000948405 11 6 0.006247274 -0.010825442 0.006755038 12 1 -0.000277060 0.003606173 -0.001393545 13 1 -0.001282072 0.000472732 -0.000618382 14 6 -0.000038423 -0.005833209 -0.002677251 15 1 -0.001364768 0.001267129 -0.000802698 16 1 0.000513280 0.003108922 -0.000138808 17 6 -0.000051120 -0.000199699 -0.000038637 18 1 -0.000508209 -0.000010017 0.001076099 19 1 0.000153202 -0.001596702 -0.000181137 20 1 -0.000345514 0.000747383 -0.000159818 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825442 RMS 0.003536131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009897949 RMS 0.001589966 Search for a local minimum. Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 17 DE= -1.61D-03 DEPred=-1.59D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 7.26D-01 DXNew= 2.2586D+00 2.1794D+00 Trust test= 1.01D+00 RLast= 7.26D-01 DXMaxT set to 2.18D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00157 0.00377 0.00711 0.02623 Eigenvalues --- 0.03409 0.03675 0.04067 0.04692 0.04958 Eigenvalues --- 0.05419 0.05731 0.05921 0.07016 0.07074 Eigenvalues --- 0.07123 0.07295 0.08020 0.08635 0.08987 Eigenvalues --- 0.09059 0.11260 0.12345 0.12711 0.13645 Eigenvalues --- 0.15804 0.16034 0.16060 0.16097 0.16461 Eigenvalues --- 0.16673 0.20239 0.22572 0.22944 0.28149 Eigenvalues --- 0.29612 0.32859 0.35909 0.36719 0.37129 Eigenvalues --- 0.37219 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.37263 0.37291 0.37389 0.37624 0.38108 Eigenvalues --- 0.39941 0.44116 0.54876 5.72762 RFO step: Lambda=-1.14652086D-03 EMin= 2.55180989D-06 Quartic linear search produced a step of 0.33643. Iteration 1 RMS(Cart)= 0.04422977 RMS(Int)= 0.00102555 Iteration 2 RMS(Cart)= 0.00127715 RMS(Int)= 0.00021058 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00021058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04487 0.00145 0.00168 0.00728 0.00896 2.05383 R2 2.04822 0.00011 -0.00036 0.00144 0.00107 2.04929 R3 2.97196 -0.00719 -0.00487 -0.03102 -0.03588 2.93608 R4 2.91386 0.00098 -0.00653 0.00300 -0.00353 2.91033 R5 2.04262 0.00289 0.00199 0.01176 0.01375 2.05637 R6 2.04554 0.00095 -0.00022 0.00490 0.00468 2.05022 R7 2.96394 -0.00990 -0.00186 -0.03987 -0.04173 2.92221 R8 2.04746 0.00077 -0.00116 -0.00465 -0.00582 2.04164 R9 2.04795 -0.00066 0.00150 0.00209 0.00359 2.05154 R10 2.04974 0.00024 0.00054 0.00122 0.00176 2.05150 R11 2.04710 0.00190 0.00067 0.00798 0.00865 2.05574 R12 2.04764 0.00134 0.00115 0.00806 0.00922 2.05685 R13 2.92776 -0.00417 -0.00109 -0.01663 -0.01773 2.91003 R14 2.04424 0.00186 0.00086 0.00748 0.00834 2.05258 R15 2.04920 -0.00109 0.00170 0.00110 0.00280 2.05200 R16 2.93547 -0.00084 -0.00295 -0.00072 -0.00368 2.93180 R17 2.04862 -0.00005 0.00000 -0.00036 -0.00036 2.04826 R18 2.04566 0.00074 0.00018 0.00185 0.00204 2.04770 R19 2.05022 -0.00026 -0.00006 -0.00130 -0.00136 2.04886 A1 1.89253 -0.00103 -0.00061 -0.03023 -0.03096 1.86157 A2 1.88553 0.00075 0.00622 0.03235 0.03856 1.92409 A3 1.89046 -0.00039 0.00101 -0.00510 -0.00422 1.88623 A4 1.90391 0.00012 -0.00023 0.00346 0.00321 1.90711 A5 1.92270 -0.00090 0.00097 -0.00248 -0.00158 1.92112 A6 1.96697 0.00138 -0.00702 0.00113 -0.00592 1.96105 A7 1.88550 0.00140 0.00254 0.02759 0.03024 1.91575 A8 1.91897 -0.00008 -0.00021 -0.00500 -0.00509 1.91389 A9 1.99105 -0.00140 -0.00899 -0.01264 -0.02156 1.96949 A10 1.88440 -0.00107 -0.00115 -0.02510 -0.02625 1.85816 A11 1.86240 0.00084 0.00264 0.00214 0.00490 1.86731 A12 1.91760 0.00035 0.00552 0.01238 0.01778 1.93538 A13 1.92543 -0.00044 -0.00122 0.00133 0.00010 1.92553 A14 1.93671 0.00107 -0.00381 -0.00322 -0.00703 1.92968 A15 1.92885 0.00137 -0.00045 0.01062 0.01017 1.93903 A16 1.88891 -0.00034 0.00269 0.00053 0.00322 1.89213 A17 1.88850 -0.00046 -0.00023 -0.00789 -0.00813 1.88037 A18 1.89414 -0.00128 0.00326 -0.00175 0.00152 1.89566 A19 1.87234 0.00271 0.00397 0.03200 0.03612 1.90846 A20 1.88507 0.00065 -0.00120 -0.00407 -0.00489 1.88018 A21 1.99823 -0.00175 0.00412 0.02931 0.03328 2.03151 A22 1.88228 -0.00071 -0.00254 -0.01780 -0.02091 1.86137 A23 1.91144 -0.00130 -0.00303 -0.02318 -0.02739 1.88405 A24 1.91088 0.00048 -0.00153 -0.01785 -0.01963 1.89125 A25 1.89522 -0.00010 -0.00384 -0.01547 -0.01919 1.87603 A26 1.89133 0.00154 0.00258 0.02689 0.02933 1.92066 A27 1.97258 -0.00096 0.00250 0.00606 0.00833 1.98092 A28 1.87296 -0.00075 -0.00190 -0.01779 -0.01951 1.85345 A29 1.90558 0.00107 -0.00108 0.00036 -0.00070 1.90488 A30 1.92336 -0.00079 0.00151 -0.00151 -0.00048 1.92288 A31 1.93928 -0.00056 -0.00115 -0.00601 -0.00716 1.93212 A32 1.94783 -0.00026 0.00152 -0.00015 0.00137 1.94920 A33 1.93676 -0.00014 -0.00034 -0.00003 -0.00037 1.93638 A34 1.87769 0.00051 -0.00053 0.00190 0.00138 1.87906 A35 1.87680 0.00045 0.00045 0.00437 0.00482 1.88162 A36 1.88251 0.00007 0.00003 0.00030 0.00033 1.88284 D1 0.35101 -0.00103 -0.01272 0.02475 0.01203 0.36304 D2 -1.70149 -0.00051 -0.01270 0.04169 0.02903 -1.67246 D3 2.41862 0.00012 -0.01315 0.03858 0.02531 2.44393 D4 -1.70290 -0.00029 -0.01532 0.04073 0.02544 -1.67746 D5 2.52779 0.00023 -0.01529 0.05767 0.04244 2.57023 D6 0.36471 0.00086 -0.01575 0.05457 0.03872 0.40343 D7 2.43895 -0.00016 -0.01153 0.04065 0.02918 2.46812 D8 0.38645 0.00036 -0.01151 0.05759 0.04618 0.43263 D9 -1.77662 0.00099 -0.01196 0.05448 0.04246 -1.73417 D10 1.07039 0.00111 -0.07183 0.14851 0.07664 1.14702 D11 -3.11949 0.00108 -0.07174 0.14796 0.07618 -3.04331 D12 -1.01735 0.00109 -0.07046 0.15070 0.08018 -0.93717 D13 3.13771 -0.00088 -0.07141 0.10744 0.03606 -3.10942 D14 -1.05216 -0.00091 -0.07132 0.10689 0.03561 -1.01656 D15 1.04997 -0.00090 -0.07004 0.10962 0.03961 1.08958 D16 -1.01470 -0.00042 -0.07596 0.11088 0.03495 -0.97975 D17 1.07861 -0.00045 -0.07587 0.11033 0.03449 1.11310 D18 -3.10244 -0.00044 -0.07459 0.11307 0.03849 -3.06395 D19 -2.95579 -0.00155 0.02188 0.02366 0.04589 -2.90990 D20 -0.93097 -0.00066 0.02037 0.01727 0.03749 -0.89348 D21 1.20253 -0.00073 0.02028 0.01094 0.03084 1.23338 D22 -0.87506 -0.00007 0.02153 0.05198 0.07390 -0.80116 D23 1.14976 0.00082 0.02002 0.04559 0.06550 1.21526 D24 -2.99992 0.00075 0.01993 0.03926 0.05885 -2.94106 D25 1.16358 -0.00069 0.02441 0.02989 0.05477 1.21835 D26 -3.09478 0.00020 0.02289 0.02350 0.04636 -3.04842 D27 -0.96128 0.00013 0.02280 0.01717 0.03972 -0.92156 D28 -2.99847 0.00041 0.00912 -0.01366 -0.00463 -3.00310 D29 -0.96933 0.00030 0.00621 -0.02853 -0.02264 -0.99197 D30 1.16760 -0.00024 0.01154 -0.00721 0.00432 1.17192 D31 1.18138 -0.00094 0.00343 -0.05784 -0.05391 1.12748 D32 -3.07266 -0.00105 0.00053 -0.07271 -0.07192 3.13861 D33 -0.93573 -0.00159 0.00586 -0.05140 -0.04496 -0.98069 D34 -0.87908 0.00040 0.00927 -0.01202 -0.00301 -0.88208 D35 1.15007 0.00029 0.00637 -0.02689 -0.02102 1.12905 D36 -2.99619 -0.00025 0.01170 -0.00558 0.00594 -2.99025 D37 2.44457 0.00044 0.02114 -0.05345 -0.03230 2.41226 D38 -1.74285 0.00052 0.02072 -0.05523 -0.03450 -1.77735 D39 0.35732 0.00034 0.02156 -0.05497 -0.03340 0.32392 D40 0.33333 0.00045 0.02513 -0.03804 -0.01290 0.32043 D41 2.42910 0.00054 0.02471 -0.03981 -0.01509 2.41401 D42 -1.75392 0.00035 0.02555 -0.03956 -0.01400 -1.76792 D43 -1.71967 0.00119 0.02720 -0.01574 0.01143 -1.70824 D44 0.37610 0.00127 0.02678 -0.01752 0.00924 0.38534 D45 2.47627 0.00109 0.02762 -0.01726 0.01033 2.48660 Item Value Threshold Converged? Maximum Force 0.009898 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.162817 0.001800 NO RMS Displacement 0.044071 0.001200 NO Predicted change in Energy=-7.717560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361487 1.185750 -2.353454 2 1 0 -1.663766 0.158337 -2.538573 3 1 0 -2.270379 1.750098 -2.176158 4 6 0 -0.633198 1.764374 -3.597956 5 1 0 -0.897100 1.185621 -4.480873 6 1 0 0.439708 1.662687 -3.473011 7 6 0 -0.474359 1.203355 -1.094669 8 1 0 0.446934 0.669416 -1.277354 9 1 0 -0.229787 2.223372 -0.814782 10 1 0 -0.973702 0.724698 -0.257954 11 6 0 -1.017584 3.233602 -3.889276 12 1 0 -0.671124 3.506370 -4.883755 13 1 0 -2.104147 3.293996 -3.910129 14 6 0 -0.492082 4.288242 -2.897839 15 1 0 -0.957484 5.236071 -3.152412 16 1 0 -0.821837 4.049654 -1.891136 17 6 0 1.050158 4.453746 -2.930533 18 1 0 1.324399 5.500936 -2.875695 19 1 0 1.525015 3.945581 -2.099596 20 1 0 1.463932 4.050203 -3.847845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086839 0.000000 3 H 1.084438 1.741558 0.000000 4 C 1.553704 2.182594 2.168427 0.000000 5 H 2.177514 2.327149 2.741576 1.088183 0.000000 6 H 2.173748 2.749699 3.005668 1.084932 1.740814 7 C 1.540080 2.142804 2.166619 2.570296 3.412537 8 H 2.166790 2.511359 3.059332 2.784028 3.512183 9 H 2.173688 3.048298 2.498270 2.849470 3.868134 10 H 2.180383 2.449117 2.532257 3.514610 4.248690 11 C 2.582773 3.420410 2.589412 1.546368 2.135118 12 H 3.502042 4.206488 3.601831 2.165472 2.366274 13 H 2.723873 3.450719 2.327640 2.144968 2.495588 14 C 3.267672 4.307903 3.182034 2.622973 3.506607 15 H 4.148090 5.163237 3.850815 3.515161 4.263167 16 H 2.950747 4.033654 2.732667 2.858553 3.862005 17 C 4.102299 5.096033 4.347961 3.242201 4.108042 18 H 5.109555 6.130754 5.242192 4.279690 5.112103 19 H 4.001626 4.970336 4.385319 3.414767 4.376586 20 H 4.292003 5.161716 4.693623 3.112140 3.765770 6 7 8 9 10 6 H 0.000000 7 C 2.589018 0.000000 8 H 2.409886 1.080391 0.000000 9 H 2.797994 1.085627 1.756901 0.000000 10 H 3.635127 1.085609 1.749411 1.763375 0.000000 11 C 2.182831 3.496689 3.942335 3.330722 4.413959 12 H 2.573580 4.438442 4.722763 4.289219 5.406227 13 H 3.053431 3.867015 4.508651 3.773677 4.606255 14 C 2.844748 3.573271 4.074755 2.944761 4.460919 15 H 3.850195 4.553078 5.132502 3.882063 5.360097 16 H 3.129126 2.975991 3.662310 2.200993 3.707517 17 C 2.908082 4.032319 4.173492 3.330050 5.014429 18 H 3.983920 4.987664 5.164129 4.171964 5.911539 19 H 2.876763 3.539376 3.545645 2.774181 4.473178 20 H 2.624837 4.409251 4.367085 3.924980 5.467025 11 12 13 14 15 11 C 0.000000 12 H 1.087853 0.000000 13 H 1.088440 1.745453 0.000000 14 C 1.539924 2.141784 2.147559 0.000000 15 H 2.134587 2.464024 2.379207 1.086180 0.000000 16 H 2.167215 3.045264 2.508320 1.085870 1.736895 17 C 2.585247 2.770453 3.500610 1.551440 2.166077 18 H 3.413654 3.463049 4.206610 2.184198 2.313810 19 H 3.189778 3.573160 4.107726 2.196199 2.989413 20 H 2.612753 2.434610 3.647865 2.187502 2.784450 16 17 18 19 20 16 H 0.000000 17 C 2.178991 0.000000 18 H 2.771625 1.083892 0.000000 19 H 2.358389 1.083595 1.749773 0.000000 20 H 3.008895 1.084213 1.751905 1.752442 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.764698 0.333057 0.187858 2 1 0 -2.705280 0.774125 -0.131489 3 1 0 -1.624172 0.617458 1.224860 4 6 0 -0.591494 0.895319 -0.661524 5 1 0 -0.885327 1.839708 -1.115322 6 1 0 -0.374290 0.215805 -1.478935 7 6 0 -1.890986 -1.197457 0.071981 8 1 0 -1.998828 -1.487808 -0.963061 9 1 0 -1.008162 -1.684467 0.474509 10 1 0 -2.761916 -1.559516 0.609515 11 6 0 0.677797 1.172593 0.177091 12 1 0 1.371463 1.773538 -0.406961 13 1 0 0.384123 1.778327 1.032395 14 6 0 1.439120 -0.061602 0.695274 15 1 0 2.209929 0.291631 1.374145 16 1 0 0.776836 -0.685888 1.287524 17 6 0 2.098678 -0.899655 -0.431499 18 1 0 3.092146 -1.219849 -0.139406 19 1 0 1.521145 -1.787476 -0.660426 20 1 0 2.191835 -0.319115 -1.342438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7733213 2.0750965 1.7195020 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.1458232496 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.059508240 A.U. after 9 cycles Convg = 0.7585D-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 0.002037951 -0.003211644 -0.001054964 2 1 0.001107337 0.001260350 -0.001695772 3 1 -0.000211203 -0.000136672 0.001022120 4 6 -0.002768959 0.000927227 -0.001934062 5 1 -0.000416514 -0.000315090 0.002494145 6 1 0.000140594 0.001366141 -0.000182772 7 6 -0.003039727 0.003426193 0.003154075 8 1 0.002683889 -0.001237803 -0.000778131 9 1 0.000560516 -0.002877808 0.001000027 10 1 -0.000288636 0.001450234 0.000104836 11 6 -0.002268839 0.000136557 -0.002444350 12 1 0.000344246 -0.000783034 0.000743835 13 1 0.001200881 -0.000499186 -0.001006269 14 6 -0.001207301 0.001258587 0.002331921 15 1 0.000844504 -0.000422106 -0.000393407 16 1 0.000736976 0.000647899 -0.001933664 17 6 0.000138358 -0.000348753 0.000926737 18 1 0.000482931 -0.000164357 0.000840746 19 1 -0.000121196 -0.001292252 -0.000638140 20 1 0.000044189 0.000815518 -0.000556913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426193 RMS 0.001469207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005506781 RMS 0.001401843 Search for a local minimum. Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -3.00D-05 DEPred=-7.72D-04 R= 3.89D-02 Trust test= 3.89D-02 RLast= 3.02D-01 DXMaxT set to 1.09D+00 ITU= -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00157 0.00391 0.00752 0.02554 Eigenvalues --- 0.03409 0.03866 0.04426 0.04633 0.04765 Eigenvalues --- 0.05393 0.05547 0.06036 0.07030 0.07076 Eigenvalues --- 0.07104 0.07331 0.08410 0.08723 0.09069 Eigenvalues --- 0.09247 0.11589 0.12478 0.12829 0.13635 Eigenvalues --- 0.16015 0.16050 0.16094 0.16336 0.16403 Eigenvalues --- 0.16819 0.21488 0.22506 0.22963 0.26669 Eigenvalues --- 0.28656 0.29645 0.35988 0.36849 0.37120 Eigenvalues --- 0.37205 0.37230 0.37230 0.37231 0.37234 Eigenvalues --- 0.37281 0.37321 0.37545 0.37594 0.37790 Eigenvalues --- 0.38457 0.40311 0.54189 5.71053 RFO step: Lambda=-1.66374287D-03 EMin= 3.12020003D-06 Quartic linear search produced a step of -0.48680. Iteration 1 RMS(Cart)= 0.08466403 RMS(Int)= 0.00935782 Iteration 2 RMS(Cart)= 0.00978503 RMS(Int)= 0.00019020 Iteration 3 RMS(Cart)= 0.00013365 RMS(Int)= 0.00013777 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05383 -0.00121 -0.00436 0.00204 -0.00232 2.05150 R2 2.04929 0.00027 -0.00052 0.00181 0.00128 2.05057 R3 2.93608 0.00056 0.01747 -0.01215 0.00532 2.94139 R4 2.91033 0.00281 0.00172 0.00275 0.00447 2.91480 R5 2.05637 -0.00176 -0.00669 0.00204 -0.00465 2.05171 R6 2.05022 -0.00001 -0.00228 0.00348 0.00120 2.05143 R7 2.92221 -0.00027 0.02031 -0.02499 -0.00467 2.91754 R8 2.04164 0.00303 0.00283 0.00693 0.00977 2.05141 R9 2.05154 -0.00232 -0.00175 -0.00494 -0.00668 2.04485 R10 2.05150 -0.00043 -0.00086 -0.00088 -0.00174 2.04977 R11 2.05574 -0.00077 -0.00421 0.00346 -0.00075 2.05499 R12 2.05685 -0.00121 -0.00449 0.00237 -0.00212 2.05473 R13 2.91003 0.00102 0.00863 -0.00641 0.00222 2.91226 R14 2.05258 -0.00064 -0.00406 0.00312 -0.00094 2.05164 R15 2.05200 -0.00216 -0.00136 -0.00752 -0.00889 2.04311 R16 2.93180 0.00042 0.00179 0.00245 0.00424 2.93604 R17 2.04826 0.00001 0.00018 -0.00099 -0.00081 2.04745 R18 2.04770 0.00006 -0.00099 0.00037 -0.00062 2.04708 R19 2.04886 0.00018 0.00066 -0.00134 -0.00068 2.04819 A1 1.86157 0.00092 0.01507 -0.02078 -0.00569 1.85588 A2 1.92409 -0.00280 -0.01877 0.00596 -0.01296 1.91114 A3 1.88623 -0.00021 0.00206 0.00317 0.00529 1.89153 A4 1.90711 -0.00047 -0.00156 0.00810 0.00669 1.91381 A5 1.92112 -0.00217 0.00077 -0.02447 -0.02379 1.89733 A6 1.96105 0.00452 0.00288 0.02540 0.02828 1.98933 A7 1.91575 -0.00256 -0.01472 0.00199 -0.01313 1.90261 A8 1.91389 -0.00113 0.00248 -0.00219 0.00046 1.91434 A9 1.96949 0.00551 0.01049 0.02333 0.03375 2.00324 A10 1.85816 0.00117 0.01278 -0.01815 -0.00542 1.85274 A11 1.86731 -0.00030 -0.00239 0.01229 0.00978 1.87708 A12 1.93538 -0.00293 -0.00866 -0.01921 -0.02781 1.90757 A13 1.92553 -0.00060 -0.00005 -0.00355 -0.00360 1.92194 A14 1.92968 0.00284 0.00342 0.00297 0.00639 1.93607 A15 1.93903 -0.00032 -0.00495 0.00846 0.00351 1.94253 A16 1.89213 -0.00107 -0.00157 -0.00114 -0.00270 1.88943 A17 1.88037 0.00058 0.00396 0.00341 0.00736 1.88773 A18 1.89566 -0.00153 -0.00074 -0.01046 -0.01121 1.88445 A19 1.90846 0.00048 -0.01758 0.01810 0.00009 1.90855 A20 1.88018 0.00188 0.00238 0.01295 0.01528 1.89547 A21 2.03151 -0.00522 -0.01620 -0.00800 -0.02424 2.00727 A22 1.86137 -0.00081 0.01018 -0.01167 -0.00119 1.86018 A23 1.88405 0.00209 0.01333 -0.02249 -0.00882 1.87523 A24 1.89125 0.00186 0.00955 0.01058 0.02041 1.91166 A25 1.87603 0.00123 0.00934 0.00569 0.01495 1.89098 A26 1.92066 -0.00016 -0.01428 0.02125 0.00677 1.92744 A27 1.98092 -0.00136 -0.00406 -0.00816 -0.01216 1.96876 A28 1.85345 -0.00004 0.00950 -0.00473 0.00461 1.85805 A29 1.90488 0.00040 0.00034 0.00396 0.00438 1.90926 A30 1.92288 0.00006 0.00023 -0.01735 -0.01692 1.90596 A31 1.93212 0.00082 0.00348 0.00033 0.00382 1.93594 A32 1.94920 -0.00056 -0.00067 -0.00771 -0.00839 1.94081 A33 1.93638 0.00000 0.00018 -0.00125 -0.00108 1.93530 A34 1.87906 0.00005 -0.00067 0.00491 0.00426 1.88332 A35 1.88162 -0.00033 -0.00235 0.00314 0.00079 1.88241 A36 1.88284 0.00001 -0.00016 0.00113 0.00095 1.88378 D1 0.36304 -0.00129 -0.00586 -0.07573 -0.08149 0.28155 D2 -1.67246 -0.00056 -0.01413 -0.05364 -0.06771 -1.74017 D3 2.44393 0.00015 -0.01232 -0.04374 -0.05607 2.38787 D4 -1.67746 -0.00050 -0.01238 -0.05877 -0.07104 -1.74850 D5 2.57023 0.00022 -0.02066 -0.03668 -0.05726 2.51297 D6 0.40343 0.00093 -0.01885 -0.02677 -0.04561 0.35782 D7 2.46812 -0.00046 -0.01420 -0.05048 -0.06476 2.40336 D8 0.43263 0.00027 -0.02248 -0.02839 -0.05099 0.38164 D9 -1.73417 0.00098 -0.02067 -0.01849 -0.03934 -1.77350 D10 1.14702 -0.00041 -0.03731 -0.17089 -0.20811 0.93891 D11 -3.04331 -0.00030 -0.03709 -0.17269 -0.20970 3.03017 D12 -0.93717 -0.00053 -0.03903 -0.17827 -0.21722 -1.15439 D13 -3.10942 -0.00060 -0.01755 -0.20720 -0.22467 2.94910 D14 -1.01656 -0.00050 -0.01733 -0.20900 -0.22626 -1.24282 D15 1.08958 -0.00073 -0.01928 -0.21458 -0.23378 0.85579 D16 -0.97975 0.00035 -0.01701 -0.19681 -0.21397 -1.19372 D17 1.11310 0.00046 -0.01679 -0.19861 -0.21556 0.89754 D18 -3.06395 0.00023 -0.01874 -0.20419 -0.22308 2.99616 D19 -2.90990 -0.00057 -0.02234 -0.02129 -0.04398 -2.95388 D20 -0.89348 -0.00026 -0.01825 -0.01861 -0.03698 -0.93046 D21 1.23338 0.00007 -0.01501 -0.00009 -0.01518 1.21820 D22 -0.80116 -0.00062 -0.03598 0.00362 -0.03242 -0.83357 D23 1.21526 -0.00031 -0.03189 0.00629 -0.02541 1.18985 D24 -2.94106 0.00003 -0.02865 0.02481 -0.00361 -2.94468 D25 1.21835 -0.00092 -0.02666 -0.02103 -0.04780 1.17055 D26 -3.04842 -0.00061 -0.02257 -0.01836 -0.04080 -3.08921 D27 -0.92156 -0.00028 -0.01934 0.00017 -0.01900 -0.94056 D28 -3.00310 -0.00096 0.00225 0.01361 0.01595 -2.98715 D29 -0.99197 -0.00042 0.01102 0.02220 0.03353 -0.95844 D30 1.17192 -0.00146 -0.00210 0.00979 0.00779 1.17971 D31 1.12748 0.00044 0.02624 0.01348 0.03935 1.16683 D32 3.13861 0.00098 0.03501 0.02208 0.05693 -3.08764 D33 -0.98069 -0.00006 0.02189 0.00967 0.03119 -0.94950 D34 -0.88208 -0.00065 0.00146 0.03340 0.03492 -0.84716 D35 1.12905 -0.00011 0.01023 0.04199 0.05250 1.18155 D36 -2.99025 -0.00115 -0.00289 0.02958 0.02676 -2.96349 D37 2.41226 0.00136 0.01573 0.11169 0.12735 2.53961 D38 -1.77735 0.00160 0.01679 0.11300 0.12971 -1.64763 D39 0.32392 0.00123 0.01626 0.10836 0.12455 0.44846 D40 0.32043 0.00040 0.00628 0.10700 0.11327 0.43370 D41 2.41401 0.00064 0.00735 0.10831 0.11563 2.52964 D42 -1.76792 0.00028 0.00681 0.10366 0.11047 -1.65745 D43 -1.70824 0.00019 -0.00556 0.12026 0.11479 -1.59345 D44 0.38534 0.00043 -0.00450 0.12157 0.11715 0.50249 D45 2.48660 0.00007 -0.00503 0.11693 0.11199 2.59859 Item Value Threshold Converged? Maximum Force 0.005507 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.406413 0.001800 NO RMS Displacement 0.089565 0.001200 NO Predicted change in Energy=-1.610529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337807 1.188724 -2.337840 2 1 0 -1.653643 0.172799 -2.553922 3 1 0 -2.241528 1.750692 -2.125810 4 6 0 -0.628863 1.789164 -3.586686 5 1 0 -0.863466 1.179424 -4.453846 6 1 0 0.447632 1.731345 -3.459116 7 6 0 -0.460409 1.165799 -1.069459 8 1 0 0.350709 0.454351 -1.189325 9 1 0 -0.030943 2.140558 -0.878870 10 1 0 -1.036697 0.877575 -0.196893 11 6 0 -1.025816 3.243639 -3.919159 12 1 0 -0.635059 3.508872 -4.898710 13 1 0 -2.109266 3.299519 -3.991774 14 6 0 -0.521273 4.301603 -2.918592 15 1 0 -0.986640 5.251743 -3.162256 16 1 0 -0.838322 4.053635 -1.915141 17 6 0 1.023828 4.463123 -2.941116 18 1 0 1.307942 5.492409 -2.757428 19 1 0 1.493126 3.847721 -2.183152 20 1 0 1.428607 4.173413 -3.903905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085609 0.000000 3 H 1.085116 1.737422 0.000000 4 C 1.556518 2.174721 2.176311 0.000000 5 H 2.168540 2.290717 2.764987 1.085720 0.000000 6 H 2.177036 2.768356 3.001610 1.085568 1.735823 7 C 1.542446 2.147903 2.151828 2.598729 3.408330 8 H 2.170132 2.441069 3.045849 2.913525 3.557674 9 H 2.177722 3.051398 2.567789 2.795220 3.794381 10 H 2.184292 2.536319 2.436118 3.533839 4.271155 11 C 2.611625 3.418786 2.631150 1.543894 2.138512 12 H 3.526329 4.202966 3.655258 2.163063 2.382520 13 H 2.790359 3.471511 2.428617 2.153337 2.502066 14 C 3.270171 4.296775 3.177252 2.601976 3.496013 15 H 4.160662 5.158550 3.860871 3.506793 4.274010 16 H 2.938686 4.016675 2.704980 2.822368 3.834937 17 C 4.082027 5.072046 4.322563 3.209082 4.078347 18 H 5.069294 6.091851 5.195972 4.260623 5.118075 19 H 3.886949 4.852286 4.283511 3.272676 4.222486 20 H 4.360502 5.227584 4.743532 3.165195 3.810513 6 7 8 9 10 6 H 0.000000 7 C 2.618175 0.000000 8 H 2.606158 1.085559 0.000000 9 H 2.655967 1.082090 1.756512 0.000000 10 H 3.684325 1.084690 1.757536 1.752643 0.000000 11 C 2.160954 3.571820 4.138471 3.383773 4.410629 12 H 2.530663 4.492622 4.905239 4.289097 5.402973 13 H 3.046411 3.976357 4.690434 3.918263 4.627887 14 C 2.799495 3.640915 4.307211 3.011811 4.404234 15 H 3.812934 4.620785 5.356858 3.975762 5.284811 16 H 3.070922 3.032753 3.859462 2.320686 3.616502 17 C 2.839532 4.071658 4.426298 3.280199 4.963131 18 H 3.921492 4.969493 5.362581 4.068968 5.774977 19 H 2.683318 3.499903 3.715881 2.634074 4.378013 20 H 2.669054 4.544030 4.728872 3.926019 5.539153 11 12 13 14 15 11 C 0.000000 12 H 1.087455 0.000000 13 H 1.087317 1.743458 0.000000 14 C 1.541100 2.135939 2.162779 0.000000 15 H 2.146373 2.485252 2.399910 1.085681 0.000000 16 H 2.169639 3.039698 2.548802 1.081167 1.735730 17 C 2.577741 2.737640 3.503446 1.553683 2.170899 18 H 3.442821 3.506388 4.243782 2.188611 2.342416 19 H 3.118286 3.466734 4.068030 2.191959 3.013165 20 H 2.624673 2.385366 3.645266 2.188449 2.747045 16 17 18 19 20 16 H 0.000000 17 C 2.165157 0.000000 18 H 2.717714 1.083463 0.000000 19 H 2.355818 1.083268 1.751880 0.000000 20 H 3.018028 1.083855 1.751776 1.752492 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.749690 0.360201 0.187264 2 1 0 -2.661225 0.860186 -0.125252 3 1 0 -1.605904 0.613129 1.232649 4 6 0 -0.551061 0.893896 -0.650116 5 1 0 -0.843041 1.820420 -1.134974 6 1 0 -0.322323 0.194430 -1.448167 7 6 0 -1.966287 -1.162601 0.071930 8 1 0 -2.303344 -1.417134 -0.928092 9 1 0 -1.047285 -1.699597 0.266841 10 1 0 -2.712671 -1.509043 0.778641 11 6 0 0.730606 1.177581 0.162571 12 1 0 1.439523 1.718621 -0.459739 13 1 0 0.478027 1.836428 0.989845 14 6 0 1.450444 -0.073825 0.701835 15 1 0 2.234917 0.248655 1.379561 16 1 0 0.770351 -0.678186 1.285909 17 6 0 2.068995 -0.945452 -0.425814 18 1 0 2.994490 -1.403166 -0.097412 19 1 0 1.393050 -1.737718 -0.723946 20 1 0 2.287386 -0.345817 -1.301876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7655532 2.0549246 1.7016176 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.6817355166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.060441934 A.U. after 9 cycles Convg = 0.9979D-08 -V/T = 2.0016 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 -0.003160290 0.001822463 0.000788952 2 1 0.000758840 0.000495769 -0.000235169 3 1 -0.000409432 0.000966897 -0.001556740 4 6 0.002828502 -0.001930377 -0.001105491 5 1 -0.000779781 -0.000220423 0.000484443 6 1 0.000079495 -0.000542799 0.000583257 7 6 0.002416949 -0.000473680 -0.001312335 8 1 0.000407242 0.000993249 0.000477350 9 1 0.000469661 0.000512102 0.000561069 10 1 -0.000465646 -0.000897197 -0.000645982 11 6 -0.002266654 0.000708124 0.000524709 12 1 -0.000129161 -0.001848233 0.000091162 13 1 0.000491662 -0.000204626 0.000908942 14 6 0.001778934 0.001821228 0.000135742 15 1 0.000906841 -0.000331136 -0.001164208 16 1 -0.001945407 -0.000444051 0.001184220 17 6 -0.001704896 -0.000565152 0.000555605 18 1 0.000186764 0.000067978 0.001286884 19 1 0.000420607 -0.000867831 -0.000689073 20 1 0.000115769 0.000937695 -0.000873338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160290 RMS 0.001133931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003973414 RMS 0.000962200 Search for a local minimum. Step number 19 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -9.34D-04 DEPred=-1.61D-03 R= 5.80D-01 SS= 1.41D+00 RLast= 7.88D-01 DXNew= 1.8326D+00 2.3630D+00 Trust test= 5.80D-01 RLast= 7.88D-01 DXMaxT set to 1.83D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00171 0.00368 0.00746 0.01927 Eigenvalues --- 0.03519 0.03677 0.04019 0.04629 0.04724 Eigenvalues --- 0.05395 0.05492 0.05893 0.07026 0.07085 Eigenvalues --- 0.07092 0.07326 0.08158 0.08644 0.09061 Eigenvalues --- 0.09254 0.11486 0.12407 0.12866 0.13630 Eigenvalues --- 0.15719 0.16017 0.16051 0.16129 0.16452 Eigenvalues --- 0.16555 0.20562 0.22531 0.23091 0.26668 Eigenvalues --- 0.28956 0.29923 0.35635 0.36656 0.37119 Eigenvalues --- 0.37213 0.37229 0.37230 0.37231 0.37232 Eigenvalues --- 0.37255 0.37333 0.37512 0.37636 0.37923 Eigenvalues --- 0.38291 0.40306 0.54015 5.73083 RFO step: Lambda=-1.09176275D-03 EMin= 1.13716734D-05 Quartic linear search produced a step of -0.15241. Iteration 1 RMS(Cart)= 0.14564629 RMS(Int)= 0.01473684 Iteration 2 RMS(Cart)= 0.01710329 RMS(Int)= 0.00027602 Iteration 3 RMS(Cart)= 0.00028022 RMS(Int)= 0.00014970 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05150 -0.00064 0.00035 -0.00773 -0.00737 2.04413 R2 2.05057 0.00054 -0.00020 0.00158 0.00138 2.05196 R3 2.94139 -0.00287 -0.00081 0.00799 0.00718 2.94857 R4 2.91480 0.00085 -0.00068 0.01396 0.01328 2.92808 R5 2.05171 -0.00009 0.00071 -0.00986 -0.00915 2.04256 R6 2.05143 0.00018 -0.00018 -0.00253 -0.00272 2.04871 R7 2.91754 -0.00055 0.00071 0.01958 0.02029 2.93783 R8 2.05141 -0.00040 -0.00149 0.00742 0.00593 2.05734 R9 2.04485 0.00075 0.00102 -0.00529 -0.00427 2.04059 R10 2.04977 -0.00003 0.00026 -0.00192 -0.00165 2.04811 R11 2.05499 -0.00058 0.00011 -0.00649 -0.00638 2.04861 R12 2.05473 -0.00056 0.00032 -0.00820 -0.00787 2.04686 R13 2.91226 0.00063 -0.00034 0.01682 0.01648 2.92874 R14 2.05164 -0.00042 0.00014 -0.00609 -0.00595 2.04569 R15 2.04311 0.00177 0.00135 -0.00569 -0.00434 2.03877 R16 2.93604 -0.00102 -0.00065 0.00461 0.00396 2.94000 R17 2.04745 0.00033 0.00012 0.00098 0.00110 2.04855 R18 2.04708 0.00019 0.00009 -0.00041 -0.00031 2.04677 R19 2.04819 0.00057 0.00010 0.00148 0.00159 2.04977 A1 1.85588 -0.00013 0.00087 0.01613 0.01669 1.87258 A2 1.91114 0.00023 0.00197 -0.04649 -0.04449 1.86665 A3 1.89153 0.00078 -0.00081 0.00101 0.00055 1.89208 A4 1.91381 -0.00005 -0.00102 -0.00666 -0.00807 1.90573 A5 1.89733 0.00196 0.00363 0.00121 0.00477 1.90210 A6 1.98933 -0.00263 -0.00431 0.03419 0.02993 2.01926 A7 1.90261 0.00098 0.00200 -0.04114 -0.03913 1.86349 A8 1.91434 0.00045 -0.00007 -0.00424 -0.00442 1.90992 A9 2.00324 -0.00397 -0.00514 0.03229 0.02724 2.03048 A10 1.85274 -0.00034 0.00083 0.01656 0.01723 1.86997 A11 1.87708 0.00142 -0.00149 0.00917 0.00799 1.88507 A12 1.90757 0.00173 0.00424 -0.01342 -0.00919 1.89838 A13 1.92194 0.00117 0.00055 0.00718 0.00766 1.92959 A14 1.93607 0.00076 -0.00097 0.02253 0.02153 1.95760 A15 1.94253 -0.00147 -0.00053 -0.01700 -0.01746 1.92507 A16 1.88943 -0.00089 0.00041 -0.00886 -0.00861 1.88082 A17 1.88773 0.00000 -0.00112 0.00675 0.00567 1.89340 A18 1.88445 0.00042 0.00171 -0.01111 -0.00930 1.87516 A19 1.90855 -0.00107 -0.00001 -0.02915 -0.02893 1.87962 A20 1.89547 0.00111 -0.00233 0.00890 0.00673 1.90219 A21 2.00727 -0.00204 0.00369 -0.02958 -0.02591 1.98136 A22 1.86018 -0.00003 0.00018 0.01406 0.01394 1.87412 A23 1.87523 0.00240 0.00134 0.02440 0.02514 1.90037 A24 1.91166 -0.00025 -0.00311 0.01436 0.01108 1.92275 A25 1.89098 0.00053 -0.00228 0.02227 0.02008 1.91106 A26 1.92744 -0.00164 -0.00103 -0.02982 -0.03079 1.89664 A27 1.96876 0.00050 0.00185 -0.00267 -0.00092 1.96783 A28 1.85805 0.00027 -0.00070 0.01427 0.01375 1.87180 A29 1.90926 -0.00055 -0.00067 -0.00425 -0.00500 1.90426 A30 1.90596 0.00087 0.00258 0.00149 0.00384 1.90980 A31 1.93594 0.00000 -0.00058 0.00606 0.00547 1.94141 A32 1.94081 0.00039 0.00128 -0.00233 -0.00105 1.93976 A33 1.93530 -0.00004 0.00016 0.00208 0.00225 1.93755 A34 1.88332 -0.00022 -0.00065 -0.00038 -0.00103 1.88229 A35 1.88241 -0.00001 -0.00012 -0.00449 -0.00461 1.87780 A36 1.88378 -0.00016 -0.00014 -0.00127 -0.00141 1.88237 D1 0.28155 0.00047 0.01242 0.16381 0.17657 0.45812 D2 -1.74017 0.00007 0.01032 0.16953 0.17999 -1.56018 D3 2.38787 0.00034 0.00854 0.16694 0.17557 2.56344 D4 -1.74850 0.00051 0.01083 0.17483 0.18568 -1.56281 D5 2.51297 0.00012 0.00873 0.18055 0.18911 2.70208 D6 0.35782 0.00039 0.00695 0.17796 0.18469 0.54251 D7 2.40336 -0.00016 0.00987 0.15428 0.16423 2.56760 D8 0.38164 -0.00056 0.00777 0.16001 0.16766 0.54931 D9 -1.77350 -0.00029 0.00600 0.15741 0.16324 -1.61026 D10 0.93891 -0.00048 0.03172 0.10922 0.14090 1.07981 D11 3.03017 -0.00034 0.03196 0.11728 0.14933 -3.10368 D12 -1.15439 -0.00029 0.03311 0.10702 0.14012 -1.01427 D13 2.94910 0.00082 0.03424 0.12942 0.16352 3.11261 D14 -1.24282 0.00095 0.03449 0.13748 0.17194 -1.07088 D15 0.85579 0.00101 0.03563 0.12721 0.16274 1.01853 D16 -1.19372 0.00042 0.03261 0.14520 0.17783 -1.01589 D17 0.89754 0.00055 0.03285 0.15326 0.18626 1.08380 D18 2.99616 0.00061 0.03400 0.14300 0.17705 -3.10997 D19 -2.95388 -0.00020 0.00670 -0.01131 -0.00441 -2.95829 D20 -0.93046 -0.00021 0.00564 -0.00551 0.00006 -0.93040 D21 1.21820 -0.00111 0.00231 -0.00067 0.00144 1.21964 D22 -0.83357 -0.00050 0.00494 -0.03616 -0.03096 -0.86453 D23 1.18985 -0.00050 0.00387 -0.03036 -0.02649 1.16336 D24 -2.94468 -0.00141 0.00055 -0.02552 -0.02511 -2.96978 D25 1.17055 0.00074 0.00729 -0.01866 -0.01117 1.15938 D26 -3.08921 0.00073 0.00622 -0.01286 -0.00670 -3.09591 D27 -0.94056 -0.00017 0.00290 -0.00802 -0.00532 -0.94587 D28 -2.98715 -0.00049 -0.00243 -0.08711 -0.08958 -3.07674 D29 -0.95844 -0.00077 -0.00511 -0.07357 -0.07894 -1.03737 D30 1.17971 -0.00049 -0.00119 -0.09547 -0.09673 1.08298 D31 1.16683 0.00044 -0.00600 -0.04824 -0.05389 1.11294 D32 -3.08764 0.00016 -0.00868 -0.03470 -0.04324 -3.13089 D33 -0.94950 0.00044 -0.00475 -0.05660 -0.06103 -1.01054 D34 -0.84716 -0.00069 -0.00532 -0.08546 -0.09085 -0.93801 D35 1.18155 -0.00097 -0.00800 -0.07192 -0.08020 1.10135 D36 -2.96349 -0.00069 -0.00408 -0.09382 -0.09799 -3.06148 D37 2.53961 0.00133 -0.01941 0.02122 0.00183 2.54144 D38 -1.64763 0.00132 -0.01977 0.02325 0.00350 -1.64413 D39 0.44846 0.00136 -0.01898 0.02149 0.00253 0.45099 D40 0.43370 0.00071 -0.01726 -0.00233 -0.01957 0.41412 D41 2.52964 0.00070 -0.01762 -0.00030 -0.01790 2.51173 D42 -1.65745 0.00074 -0.01684 -0.00205 -0.01888 -1.67633 D43 -1.59345 0.00020 -0.01750 -0.01790 -0.03543 -1.62888 D44 0.50249 0.00019 -0.01786 -0.01586 -0.03376 0.46874 D45 2.59859 0.00023 -0.01707 -0.01762 -0.03473 2.56386 Item Value Threshold Converged? Maximum Force 0.003973 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.743956 0.001800 NO RMS Displacement 0.147163 0.001200 NO Predicted change in Energy=-8.362968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296740 1.160335 -2.358716 2 1 0 -1.427574 0.109158 -2.577805 3 1 0 -2.284096 1.580865 -2.193332 4 6 0 -0.666595 1.814460 -3.627427 5 1 0 -0.962466 1.207034 -4.471102 6 1 0 0.414260 1.763480 -3.560415 7 6 0 -0.469228 1.289141 -1.055066 8 1 0 0.517771 0.848036 -1.183615 9 1 0 -0.333902 2.318601 -0.758522 10 1 0 -0.969862 0.779482 -0.240041 11 6 0 -1.080650 3.283286 -3.924053 12 1 0 -0.721469 3.532967 -4.915960 13 1 0 -2.161696 3.347147 -3.945840 14 6 0 -0.505420 4.304855 -2.910422 15 1 0 -0.885298 5.292673 -3.138001 16 1 0 -0.856157 4.046855 -1.923314 17 6 0 1.049857 4.344307 -2.912962 18 1 0 1.417506 5.346368 -2.723585 19 1 0 1.458413 3.691386 -2.151459 20 1 0 1.445457 4.025672 -3.871363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081708 0.000000 3 H 1.085849 1.745672 0.000000 4 C 1.560317 2.142161 2.174282 0.000000 5 H 2.139181 2.237461 2.659829 1.080876 0.000000 6 H 2.176094 2.663580 3.030411 1.084130 1.741941 7 C 1.549474 2.151633 2.162059 2.632860 3.452438 8 H 2.184226 2.504810 3.067087 2.882519 3.623196 9 H 2.197557 3.063911 2.531045 2.931801 3.926057 10 H 2.177311 2.474667 2.486920 3.554931 4.252615 11 C 2.646487 3.465232 2.709597 1.554631 2.150360 12 H 3.535507 4.205713 3.696647 2.148626 2.380324 13 H 2.837121 3.590965 2.491188 2.164681 2.508812 14 C 3.289160 4.308698 3.331370 2.596563 3.498729 15 H 4.225255 5.241823 4.077567 3.519280 4.298320 16 H 2.952234 4.032411 2.862346 2.814875 3.816688 17 C 3.993918 4.917976 4.389729 3.139553 4.039768 18 H 5.002312 5.961888 5.306791 4.199378 5.084502 19 H 3.747004 4.619855 4.296792 3.196403 4.172937 20 H 4.244750 5.026598 4.764707 3.067528 3.755330 6 7 8 9 10 6 H 0.000000 7 C 2.698577 0.000000 8 H 2.549103 1.088699 0.000000 9 H 2.952712 1.079832 1.751745 0.000000 10 H 3.729467 1.083814 1.762976 1.744177 0.000000 11 C 2.162591 3.547046 3.999424 3.392468 4.455699 12 H 2.501693 4.472681 4.761824 4.348469 5.432089 13 H 3.048296 3.931464 4.588571 3.815460 4.663295 14 C 2.779729 3.540930 3.997297 2.933479 4.446898 15 H 3.784506 4.532107 5.054010 3.848514 5.364160 16 H 3.083482 2.916943 3.559112 2.148571 3.677236 17 C 2.735662 3.885027 3.936708 3.264948 4.892009 18 H 3.813643 4.775438 4.839010 4.012017 5.720486 19 H 2.606192 3.269351 3.147407 2.652773 4.246083 20 H 2.505508 4.368770 4.264031 3.971145 5.436729 11 12 13 14 15 11 C 0.000000 12 H 1.084080 0.000000 13 H 1.083150 1.746401 0.000000 14 C 1.549820 2.159785 2.175441 0.000000 15 H 2.166490 2.506899 2.463101 1.082535 0.000000 16 H 2.153228 3.039432 2.506917 1.078871 1.740222 17 C 2.585948 2.794256 3.517845 1.555779 2.166763 18 H 3.455172 3.559515 4.278023 2.194835 2.340412 19 H 3.123376 3.524124 4.055058 2.192946 3.005056 20 H 2.633463 2.455506 3.671171 2.192549 2.752368 16 17 18 19 20 16 H 0.000000 17 C 2.168126 0.000000 18 H 2.738377 1.084046 0.000000 19 H 2.352795 1.083103 1.751561 0.000000 20 H 3.015422 1.084694 1.749975 1.752138 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.760046 0.354411 0.115791 2 1 0 -2.642026 0.756719 -0.364160 3 1 0 -1.758160 0.713371 1.140590 4 6 0 -0.525224 0.941847 -0.635689 5 1 0 -0.839932 1.882574 -1.064973 6 1 0 -0.259353 0.288116 -1.458664 7 6 0 -1.869069 -1.191204 0.123342 8 1 0 -1.902633 -1.577055 -0.894134 9 1 0 -1.033178 -1.656081 0.624555 10 1 0 -2.770481 -1.502028 0.638606 11 6 0 0.743373 1.206025 0.223235 12 1 0 1.437866 1.777595 -0.381924 13 1 0 0.472135 1.821145 1.072512 14 6 0 1.445504 -0.089207 0.704200 15 1 0 2.277525 0.168260 1.347110 16 1 0 0.748095 -0.660411 1.296913 17 6 0 1.963335 -0.965312 -0.472549 18 1 0 2.886587 -1.469229 -0.210196 19 1 0 1.237882 -1.722088 -0.744801 20 1 0 2.158433 -0.360252 -1.351411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5737505 2.1548870 1.7489463 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.2514706212 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.060036851 A.U. after 11 cycles Convg = 0.4113D-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 0.000850626 0.007019034 -0.000523674 2 1 -0.001150877 -0.002615357 0.002575337 3 1 -0.000494604 -0.000853881 -0.000717117 4 6 0.000070537 0.002708030 0.005329060 5 1 0.000171785 0.000043293 -0.004306328 6 1 0.000485100 -0.001852334 -0.000539039 7 6 0.002566962 -0.001390969 -0.004168445 8 1 -0.002709529 0.000112414 0.000277711 9 1 -0.000446465 0.001930376 -0.000941568 10 1 0.000197564 -0.001646442 0.000090105 11 6 0.005040384 -0.005378120 0.006486480 12 1 0.000095888 0.001954952 -0.001166832 13 1 -0.001739375 0.000716580 0.000901540 14 6 0.002375402 -0.003074552 -0.003900954 15 1 -0.001637631 0.000409140 -0.001912787 16 1 -0.001380058 0.002204222 0.002522414 17 6 -0.001489773 -0.000462794 -0.000164535 18 1 -0.000799275 -0.000041794 0.001374295 19 1 0.000357630 -0.000784709 -0.000686629 20 1 -0.000364293 0.001002910 -0.000529033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007019034 RMS 0.002342504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005759244 RMS 0.001732776 Search for a local minimum. Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 DE= 4.05D-04 DEPred=-8.36D-04 R=-4.84D-01 Trust test=-4.84D-01 RLast= 7.74D-01 DXMaxT set to 9.16D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00176 0.00336 0.00608 0.01133 Eigenvalues --- 0.03340 0.03748 0.03980 0.04636 0.04700 Eigenvalues --- 0.05332 0.05561 0.06015 0.07040 0.07061 Eigenvalues --- 0.07103 0.07162 0.08105 0.08941 0.08976 Eigenvalues --- 0.09462 0.11144 0.12736 0.13034 0.13629 Eigenvalues --- 0.15860 0.16024 0.16056 0.16256 0.16296 Eigenvalues --- 0.16566 0.21413 0.22405 0.22611 0.27697 Eigenvalues --- 0.28178 0.29485 0.36203 0.37075 0.37112 Eigenvalues --- 0.37147 0.37228 0.37230 0.37230 0.37236 Eigenvalues --- 0.37252 0.37399 0.37494 0.37647 0.37858 Eigenvalues --- 0.38281 0.40755 0.54026 5.66187 RFO step: Lambda=-1.93028429D-03 EMin= 1.45606190D-04 Quartic linear search produced a step of -0.64783. Iteration 1 RMS(Cart)= 0.19333720 RMS(Int)= 0.02648149 Iteration 2 RMS(Cart)= 0.04298655 RMS(Int)= 0.00100785 Iteration 3 RMS(Cart)= 0.00142169 RMS(Int)= 0.00031810 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00031810 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04413 0.00216 0.00478 -0.00472 0.00006 2.04419 R2 2.05196 0.00001 -0.00090 0.00324 0.00234 2.05430 R3 2.94857 -0.00336 -0.00465 -0.00469 -0.00934 2.93923 R4 2.92808 -0.00428 -0.00860 -0.01830 -0.02690 2.90118 R5 2.04256 0.00329 0.00593 -0.00469 0.00124 2.04380 R6 2.04871 0.00054 0.00176 -0.00052 0.00124 2.04995 R7 2.93783 -0.00394 -0.01314 0.03193 0.01879 2.95661 R8 2.05734 -0.00253 -0.00384 -0.00753 -0.01138 2.04596 R9 2.04059 0.00153 0.00276 0.00350 0.00626 2.04685 R10 2.04811 0.00075 0.00107 -0.00353 -0.00246 2.04565 R11 2.04861 0.00155 0.00413 -0.00962 -0.00549 2.04312 R12 2.04686 0.00176 0.00510 -0.00451 0.00059 2.04745 R13 2.92874 -0.00374 -0.01068 0.01607 0.00540 2.93413 R14 2.04569 0.00135 0.00385 -0.00773 -0.00388 2.04182 R15 2.03877 0.00223 0.00281 0.00989 0.01270 2.05147 R16 2.94000 -0.00230 -0.00257 -0.02955 -0.03212 2.90788 R17 2.04855 -0.00007 -0.00071 -0.00095 -0.00166 2.04689 R18 2.04677 0.00013 0.00020 -0.00365 -0.00344 2.04332 R19 2.04977 0.00004 -0.00103 0.00126 0.00023 2.05001 A1 1.87258 -0.00132 -0.01081 0.01687 0.00639 1.87897 A2 1.86665 0.00386 0.02882 -0.02416 0.00354 1.87019 A3 1.89208 -0.00079 -0.00036 -0.02033 -0.02157 1.87051 A4 1.90573 0.00093 0.00523 -0.00590 0.00016 1.90590 A5 1.90210 0.00258 -0.00309 0.05809 0.05530 1.95741 A6 2.01926 -0.00510 -0.01939 -0.02356 -0.04324 1.97601 A7 1.86349 0.00384 0.02535 -0.00938 0.01527 1.87876 A8 1.90992 0.00074 0.00286 -0.01123 -0.00775 1.90217 A9 2.03048 -0.00567 -0.01765 -0.02476 -0.04255 1.98793 A10 1.86997 -0.00146 -0.01116 0.01340 0.00242 1.87238 A11 1.88507 -0.00059 -0.00517 -0.01233 -0.01793 1.86714 A12 1.89838 0.00332 0.00596 0.04591 0.05195 1.95033 A13 1.92959 -0.00026 -0.00496 0.02476 0.01990 1.94949 A14 1.95760 -0.00184 -0.01395 0.00717 -0.00679 1.95081 A15 1.92507 0.00005 0.01131 -0.03392 -0.02264 1.90243 A16 1.88082 0.00119 0.00558 -0.00664 -0.00097 1.87985 A17 1.89340 -0.00041 -0.00367 -0.00437 -0.00795 1.88544 A18 1.87516 0.00137 0.00602 0.01289 0.01877 1.89393 A19 1.87962 -0.00038 0.01874 -0.04695 -0.02901 1.85061 A20 1.90219 -0.00167 -0.00436 0.00652 0.00233 1.90452 A21 1.98136 0.00576 0.01678 0.01723 0.03394 2.01530 A22 1.87412 0.00093 -0.00903 0.01038 0.00171 1.87583 A23 1.90037 -0.00231 -0.01629 0.04539 0.02971 1.93008 A24 1.92275 -0.00249 -0.00718 -0.03285 -0.03971 1.88304 A25 1.91106 -0.00146 -0.01301 -0.00204 -0.01516 1.89591 A26 1.89664 0.00068 0.01995 -0.03681 -0.01713 1.87951 A27 1.96783 0.00051 0.00060 0.01331 0.01399 1.98182 A28 1.87180 -0.00040 -0.00891 0.00901 -0.00023 1.87158 A29 1.90426 0.00064 0.00324 -0.00706 -0.00369 1.90057 A30 1.90980 -0.00003 -0.00249 0.02351 0.02124 1.93104 A31 1.94141 -0.00124 -0.00355 -0.00262 -0.00616 1.93525 A32 1.93976 0.00075 0.00068 0.00587 0.00654 1.94630 A33 1.93755 -0.00038 -0.00145 0.00163 0.00017 1.93772 A34 1.88229 0.00018 0.00067 -0.00554 -0.00486 1.87743 A35 1.87780 0.00071 0.00299 -0.00137 0.00162 1.87942 A36 1.88237 0.00002 0.00091 0.00174 0.00264 1.88501 D1 0.45812 0.00150 -0.11439 -0.05792 -0.17253 0.28558 D2 -1.56018 0.00079 -0.11661 -0.06297 -0.17960 -1.73978 D3 2.56344 -0.00002 -0.11374 -0.09680 -0.21081 2.35263 D4 -1.56281 0.00051 -0.12029 -0.06183 -0.18204 -1.74485 D5 2.70208 -0.00020 -0.12251 -0.06688 -0.18911 2.51297 D6 0.54251 -0.00101 -0.11965 -0.10071 -0.22032 0.32220 D7 2.56760 0.00007 -0.10640 -0.11707 -0.22348 2.34411 D8 0.54931 -0.00064 -0.10862 -0.12212 -0.23055 0.31875 D9 -1.61026 -0.00144 -0.10575 -0.15595 -0.26176 -1.87202 D10 1.07981 0.00035 -0.09128 -0.11248 -0.20345 0.87636 D11 -3.10368 0.00045 -0.09674 -0.09899 -0.19549 2.98401 D12 -1.01427 0.00100 -0.09078 -0.10104 -0.19145 -1.20572 D13 3.11261 -0.00025 -0.10593 -0.07206 -0.17779 2.93482 D14 -1.07088 -0.00015 -0.11139 -0.05857 -0.16983 -1.24071 D15 1.01853 0.00040 -0.10543 -0.06062 -0.16579 0.85274 D16 -1.01589 -0.00066 -0.11521 -0.05040 -0.16610 -1.18199 D17 1.08380 -0.00056 -0.12066 -0.03691 -0.15814 0.92566 D18 -3.10997 -0.00001 -0.11470 -0.03896 -0.15409 3.01912 D19 -2.95829 -0.00033 0.00285 -0.05508 -0.05298 -3.01127 D20 -0.93040 -0.00032 -0.00004 -0.06478 -0.06519 -0.99559 D21 1.21964 -0.00078 -0.00094 -0.09043 -0.09142 1.12822 D22 -0.86453 0.00045 0.02006 -0.09296 -0.07305 -0.93758 D23 1.16336 0.00046 0.01716 -0.10265 -0.08526 1.07810 D24 -2.96978 0.00000 0.01627 -0.12831 -0.11149 -3.08128 D25 1.15938 0.00016 0.00723 -0.05956 -0.05250 1.10688 D26 -3.09591 0.00017 0.00434 -0.06926 -0.06471 3.12256 D27 -0.94587 -0.00030 0.00344 -0.09491 -0.09094 -1.03681 D28 -3.07674 0.00087 0.05804 -0.00676 0.05157 -3.02516 D29 -1.03737 -0.00004 0.05114 -0.01801 0.03377 -1.00360 D30 1.08298 0.00073 0.06266 -0.00527 0.05775 1.14073 D31 1.11294 -0.00076 0.03491 0.00987 0.04414 1.15708 D32 -3.13089 -0.00166 0.02801 -0.00137 0.02634 -3.10455 D33 -1.01054 -0.00089 0.03954 0.01136 0.05032 -0.96021 D34 -0.93801 0.00092 0.05885 -0.01063 0.04816 -0.88986 D35 1.10135 0.00002 0.05196 -0.02188 0.03035 1.13170 D36 -3.06148 0.00079 0.06348 -0.00915 0.05434 -3.00715 D37 2.54144 -0.00003 -0.00118 0.16974 0.16847 2.70991 D38 -1.64413 -0.00012 -0.00227 0.16491 0.16256 -1.48158 D39 0.45099 0.00015 -0.00164 0.17212 0.17041 0.62140 D40 0.41412 0.00103 0.01268 0.16844 0.18111 0.59523 D41 2.51173 0.00094 0.01160 0.16362 0.17520 2.68693 D42 -1.67633 0.00121 0.01223 0.17083 0.18305 -1.49328 D43 -1.62888 0.00116 0.02295 0.14827 0.17132 -1.45755 D44 0.46874 0.00106 0.02187 0.14345 0.16540 0.63414 D45 2.56386 0.00134 0.02250 0.15065 0.17325 2.73711 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.948758 0.001800 NO RMS Displacement 0.210528 0.001200 NO Predicted change in Energy=-1.527680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328958 1.259254 -2.291306 2 1 0 -1.699813 0.263975 -2.496352 3 1 0 -2.185389 1.891132 -2.069906 4 6 0 -0.639592 1.768390 -3.589284 5 1 0 -0.965983 1.135858 -4.403584 6 1 0 0.433310 1.640940 -3.492363 7 6 0 -0.367944 1.148220 -1.099217 8 1 0 0.365251 0.365550 -1.247691 9 1 0 0.168160 2.073643 -0.927775 10 1 0 -0.936382 0.910312 -0.209212 11 6 0 -1.016491 3.237683 -3.972704 12 1 0 -0.582864 3.412483 -4.947563 13 1 0 -2.092334 3.312417 -4.076967 14 6 0 -0.557767 4.328609 -2.967590 15 1 0 -0.973028 5.277582 -3.274923 16 1 0 -0.987600 4.087593 -2.000293 17 6 0 0.971453 4.464283 -2.863014 18 1 0 1.248935 5.455380 -2.525399 19 1 0 1.385672 3.752812 -2.162015 20 1 0 1.443475 4.299994 -3.825840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081738 0.000000 3 H 1.087089 1.750795 0.000000 4 C 1.555376 2.140522 2.170959 0.000000 5 H 2.146788 2.221760 2.739242 1.081533 0.000000 6 H 2.166521 2.727322 2.990580 1.084784 1.744550 7 C 1.535237 2.123146 2.190265 2.580472 3.358072 8 H 2.181326 2.415359 3.083700 2.908733 3.510729 9 H 2.182615 3.037212 2.622397 2.798084 3.774516 10 H 2.147322 2.496315 2.446263 3.499895 4.200536 11 C 2.615133 3.389614 2.607712 1.564572 2.146131 12 H 3.499822 4.143563 3.628155 2.133350 2.371859 13 H 2.826094 3.456214 2.461098 2.175387 2.472398 14 C 3.236208 4.248245 3.065336 2.635890 3.524540 15 H 4.152246 5.125490 3.793406 3.538986 4.292761 16 H 2.863689 3.920890 2.502795 2.832790 3.806444 17 C 3.986347 4.991262 4.149190 3.223472 4.147943 18 H 4.930295 5.970481 4.970505 4.276947 5.204969 19 H 3.688328 4.669473 4.028252 3.174385 4.171733 20 H 4.391729 5.285570 4.696230 3.286966 4.018835 6 7 8 9 10 6 H 0.000000 7 C 2.571367 0.000000 8 H 2.582596 1.082678 0.000000 9 H 2.614316 1.083147 1.748935 0.000000 10 H 3.631660 1.082511 1.751986 1.757749 0.000000 11 C 2.209580 3.611565 4.193335 3.468427 4.425714 12 H 2.507705 4.470217 4.885875 4.302932 5.370084 13 H 3.084555 4.065005 4.767447 4.069619 4.697431 14 C 2.912248 3.693471 4.417675 3.126130 4.408713 15 H 3.905155 4.706533 5.479846 4.132389 5.336007 16 H 3.198652 3.136212 4.031156 2.557747 3.647698 17 C 2.942269 3.987636 4.447062 3.178929 4.828375 18 H 4.018733 4.816630 5.321635 3.893151 5.549592 19 H 2.671483 3.314907 3.653873 2.413565 4.157545 20 H 2.863950 4.544160 4.825896 3.870640 5.498514 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 H 1.083463 1.745408 0.000000 14 C 1.552676 2.181790 2.149014 0.000000 15 H 2.156380 2.535457 2.399582 1.080483 0.000000 16 H 2.147927 3.050571 2.476673 1.085592 1.743837 17 C 2.586095 2.804912 3.491027 1.538785 2.147587 18 H 3.484972 3.660026 4.261893 2.174699 2.351705 19 H 3.051940 3.427861 3.994685 2.181157 3.021084 20 H 2.683563 2.480320 3.679717 2.177701 2.664333 16 17 18 19 20 16 H 0.000000 17 C 2.173493 0.000000 18 H 2.673699 1.083168 0.000000 19 H 2.402218 1.081280 1.746277 0.000000 20 H 3.047599 1.084817 1.750402 1.752444 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.693323 0.346701 0.275802 2 1 0 -2.603620 0.880478 0.037901 3 1 0 -1.442774 0.566899 1.310452 4 6 0 -0.577229 0.907237 -0.651197 5 1 0 -0.928593 1.846433 -1.056372 6 1 0 -0.437603 0.228399 -1.485727 7 6 0 -1.971992 -1.146483 0.052869 8 1 0 -2.416748 -1.330229 -0.916987 9 1 0 -1.067046 -1.738151 0.117749 10 1 0 -2.664066 -1.492719 0.809827 11 6 0 0.770211 1.203534 0.086704 12 1 0 1.401044 1.705555 -0.633686 13 1 0 0.585569 1.898159 0.897443 14 6 0 1.495029 -0.036372 0.676683 15 1 0 2.341015 0.302251 1.257275 16 1 0 0.809059 -0.524227 1.362213 17 6 0 1.988848 -1.026472 -0.392757 18 1 0 2.821538 -1.611650 -0.022020 19 1 0 1.209197 -1.716557 -0.684464 20 1 0 2.323758 -0.503510 -1.282237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6607804 2.0971657 1.7093339 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.7942186055 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.059785634 A.U. after 11 cycles Convg = 0.7824D-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 0.003760500 -0.002596941 -0.009608003 2 1 -0.005073422 -0.001411390 0.001950683 3 1 0.002817579 -0.001782796 0.003528303 4 6 -0.007857585 0.006993432 0.004175847 5 1 0.001556144 -0.000288742 -0.003921886 6 1 0.000144089 0.003867100 -0.002425070 7 6 -0.004039423 0.005162847 0.006025864 8 1 -0.000154771 -0.001184285 -0.002966298 9 1 -0.001176310 0.000847264 0.000613540 10 1 0.002110619 -0.000541954 0.004020462 11 6 0.008347236 -0.007599815 0.005395441 12 1 0.000884724 0.007074148 -0.002540739 13 1 -0.001765348 -0.003260903 -0.000805756 14 6 -0.002434770 -0.009635291 -0.003552958 15 1 -0.002373127 0.001911884 -0.001875414 16 1 0.001912722 0.003275653 0.000830475 17 6 0.003055110 -0.000211024 0.000607555 18 1 0.000076690 0.000711350 0.001310162 19 1 0.000733237 -0.002018689 -0.000236659 20 1 -0.000523893 0.000688154 -0.000525549 ------------------------------------------------------------------- Cartesian Forces: Max 0.009635291 RMS 0.003726476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010077151 RMS 0.002508997 Search for a local minimum. Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.19128690 RMS(Int)= 0.02534060 Iteration 2 RMS(Cart)= 0.03780388 RMS(Int)= 0.00100792 Iteration 3 RMS(Cart)= 0.00136542 RMS(Int)= 0.00000210 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 20 19 DE= 4.05D-04 DEPred=-1.53D-03 R=-2.65D-01 Trust test=-2.65D-01 RLast= 7.74D-01 DXMaxT set to 4.58D-01 ITU= -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.64783. Iteration 1 RMS(Cart)= 0.09634304 RMS(Int)= 0.00607705 Iteration 2 RMS(Cart)= 0.00691008 RMS(Int)= 0.00016408 Iteration 3 RMS(Cart)= 0.00003526 RMS(Int)= 0.00016196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04413 0.00216 0.00478 0.00000 0.00483 2.04896 R2 2.05196 0.00001 -0.00090 0.00000 0.00145 2.05340 R3 2.94857 -0.00336 -0.00465 0.00000 -0.01399 2.93458 R4 2.92808 -0.00428 -0.00860 0.00000 -0.03551 2.89257 R5 2.04256 0.00329 0.00593 0.00000 0.00717 2.04973 R6 2.04871 0.00054 0.00176 0.00000 0.00300 2.05171 R7 2.93783 -0.00394 -0.01314 0.00000 0.00564 2.94347 R8 2.05734 -0.00253 -0.00384 0.00000 -0.01522 2.04212 R9 2.04059 0.00153 0.00276 0.00000 0.00903 2.04962 R10 2.04811 0.00075 0.00107 0.00000 -0.00139 2.04672 R11 2.04861 0.00155 0.00413 0.00000 -0.00136 2.04725 R12 2.04686 0.00176 0.00510 0.00000 0.00569 2.05255 R13 2.92874 -0.00374 -0.01068 0.00000 -0.00528 2.92346 R14 2.04569 0.00135 0.00385 0.00000 -0.00003 2.04567 R15 2.03877 0.00223 0.00281 0.00000 0.01551 2.05428 R16 2.94000 -0.00230 -0.00257 0.00000 -0.03468 2.90532 R17 2.04855 -0.00007 -0.00071 0.00000 -0.00237 2.04618 R18 2.04677 0.00013 0.00020 0.00000 -0.00324 2.04353 R19 2.04977 0.00004 -0.00103 0.00000 -0.00079 2.04898 A1 1.87258 -0.00132 -0.01081 0.00000 -0.00440 1.86817 A2 1.86665 0.00386 0.02882 0.00000 0.03226 1.89890 A3 1.89208 -0.00079 -0.00036 0.00000 -0.02139 1.87069 A4 1.90573 0.00093 0.00523 0.00000 0.00572 1.91145 A5 1.90210 0.00258 -0.00309 0.00000 0.05229 1.95439 A6 2.01926 -0.00510 -0.01939 0.00000 -0.06234 1.95692 A7 1.86349 0.00384 0.02535 0.00000 0.04040 1.90389 A8 1.90992 0.00074 0.00286 0.00000 -0.00465 1.90527 A9 2.03048 -0.00567 -0.01765 0.00000 -0.06006 1.97043 A10 1.86997 -0.00146 -0.01116 0.00000 -0.00862 1.86134 A11 1.88507 -0.00059 -0.00517 0.00000 -0.02269 1.86238 A12 1.89838 0.00332 0.00596 0.00000 0.05794 1.95631 A13 1.92959 -0.00026 -0.00496 0.00000 0.01500 1.94459 A14 1.95760 -0.00184 -0.01395 0.00000 -0.02067 1.93694 A15 1.92507 0.00005 0.01131 0.00000 -0.01140 1.91367 A16 1.88082 0.00119 0.00558 0.00000 0.00480 1.88562 A17 1.89340 -0.00041 -0.00367 0.00000 -0.01171 1.88169 A18 1.87516 0.00137 0.00602 0.00000 0.02473 1.89989 A19 1.87962 -0.00038 0.01874 0.00000 -0.01059 1.86903 A20 1.90219 -0.00167 -0.00436 0.00000 -0.00175 1.90044 A21 1.98136 0.00576 0.01678 0.00000 0.05062 2.03198 A22 1.87412 0.00093 -0.00903 0.00000 -0.00737 1.86676 A23 1.90037 -0.00231 -0.01629 0.00000 0.01310 1.91347 A24 1.92275 -0.00249 -0.00718 0.00000 -0.04685 1.87589 A25 1.91106 -0.00146 -0.01301 0.00000 -0.02815 1.88291 A26 1.89664 0.00068 0.01995 0.00000 0.00265 1.89929 A27 1.96783 0.00051 0.00060 0.00000 0.01450 1.98234 A28 1.87180 -0.00040 -0.00891 0.00000 -0.00911 1.86269 A29 1.90426 0.00064 0.00324 0.00000 -0.00038 1.90388 A30 1.90980 -0.00003 -0.00249 0.00000 0.01863 1.92843 A31 1.94141 -0.00124 -0.00355 0.00000 -0.00971 1.93170 A32 1.93976 0.00075 0.00068 0.00000 0.00722 1.94699 A33 1.93755 -0.00038 -0.00145 0.00000 -0.00129 1.93626 A34 1.88229 0.00018 0.00067 0.00000 -0.00419 1.87810 A35 1.87780 0.00071 0.00299 0.00000 0.00460 1.88240 A36 1.88237 0.00002 0.00091 0.00000 0.00355 1.88592 D1 0.45812 0.00150 -0.11439 0.00000 -0.28653 0.17159 D2 -1.56018 0.00079 -0.11661 0.00000 -0.29593 -1.85610 D3 2.56344 -0.00002 -0.11374 0.00000 -0.32458 2.23886 D4 -1.56281 0.00051 -0.12029 0.00000 -0.30211 -1.86492 D5 2.70208 -0.00020 -0.12251 0.00000 -0.31151 2.39057 D6 0.54251 -0.00101 -0.11965 0.00000 -0.34016 0.20235 D7 2.56760 0.00007 -0.10640 0.00000 -0.32997 2.23763 D8 0.54931 -0.00064 -0.10862 0.00000 -0.33937 0.20994 D9 -1.61026 -0.00144 -0.10575 0.00000 -0.36802 -1.97828 D10 1.07981 0.00035 -0.09128 0.00000 -0.29451 0.78530 D11 3.17950 0.00045 -0.09674 0.00000 -0.29215 2.88735 D12 -1.01427 0.00100 -0.09078 0.00000 -0.28208 -1.29635 D13 3.11261 -0.00025 -0.10593 0.00000 -0.28355 2.82906 D14 -1.07088 -0.00015 -0.11139 0.00000 -0.28119 -1.35207 D15 1.01853 0.00040 -0.10543 0.00000 -0.27112 0.74741 D16 -1.01589 -0.00066 -0.11521 0.00000 -0.28148 -1.29738 D17 1.08380 -0.00056 -0.12066 0.00000 -0.27912 0.80468 D18 3.17321 -0.00001 -0.11470 0.00000 -0.26905 2.90416 D19 -2.95829 -0.00033 0.00285 0.00000 -0.05033 -3.00862 D20 -0.93040 -0.00032 -0.00004 0.00000 -0.06553 -0.99592 D21 1.21964 -0.00078 -0.00094 0.00000 -0.09261 1.12704 D22 -0.86453 0.00045 0.02006 0.00000 -0.05277 -0.91730 D23 1.16336 0.00046 0.01716 0.00000 -0.06796 1.09540 D24 -2.96978 0.00000 0.01627 0.00000 -0.09504 -3.06482 D25 1.15938 0.00016 0.00723 0.00000 -0.04516 1.11422 D26 3.18727 0.00017 0.00434 0.00000 -0.06035 3.12692 D27 -0.94587 -0.00030 0.00344 0.00000 -0.08743 -1.03330 D28 -3.07674 0.00087 0.05804 0.00000 0.10974 -2.96699 D29 -1.03737 -0.00004 0.05114 0.00000 0.08505 -0.95233 D30 1.08298 0.00073 0.06266 0.00000 0.12060 1.20358 D31 1.11294 -0.00076 0.03491 0.00000 0.07899 1.19193 D32 -3.13089 -0.00166 0.02801 0.00000 0.05430 -3.07659 D33 -1.01054 -0.00089 0.03954 0.00000 0.08986 -0.92068 D34 -0.93801 0.00092 0.05885 0.00000 0.10688 -0.83113 D35 1.10135 0.00002 0.05196 0.00000 0.08218 1.18353 D36 -3.06148 0.00079 0.06348 0.00000 0.11774 -2.94374 D37 2.54144 -0.00003 -0.00118 0.00000 0.16727 2.70870 D38 -1.64413 -0.00012 -0.00227 0.00000 0.16026 -1.48387 D39 0.45099 0.00015 -0.00164 0.00000 0.16874 0.61973 D40 0.41412 0.00103 0.01268 0.00000 0.19378 0.60790 D41 2.51173 0.00094 0.01160 0.00000 0.18678 2.69851 D42 -1.67633 0.00121 0.01223 0.00000 0.19526 -1.48107 D43 -1.62888 0.00116 0.02295 0.00000 0.19432 -1.43456 D44 0.46874 0.00106 0.02187 0.00000 0.18731 0.65605 D45 2.56386 0.00134 0.02250 0.00000 0.19579 2.75965 Item Value Threshold Converged? Maximum Force 0.010077 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.407142 0.001800 NO RMS Displacement 0.097027 0.001200 NO Predicted change in Energy=-1.185708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343947 1.280239 -2.275670 2 1 0 -1.825013 0.330469 -2.480962 3 1 0 -2.129680 1.987206 -2.023573 4 6 0 -0.609281 1.756632 -3.558189 5 1 0 -0.896707 1.120639 -4.388496 6 1 0 0.460555 1.628883 -3.424363 7 6 0 -0.379359 1.055620 -1.108576 8 1 0 0.195481 0.150100 -1.240423 9 1 0 0.315010 1.883424 -1.013869 10 1 0 -0.939375 0.961229 -0.186333 11 6 0 -0.979045 3.214797 -3.962166 12 1 0 -0.527959 3.401269 -4.929337 13 1 0 -2.054879 3.280361 -4.096446 14 6 0 -0.565523 4.329332 -2.972164 15 1 0 -1.037438 5.249676 -3.291719 16 1 0 -0.970145 4.094620 -1.990874 17 6 0 0.954338 4.545969 -2.889863 18 1 0 1.179819 5.552850 -2.561558 19 1 0 1.415705 3.862708 -2.190082 20 1 0 1.419553 4.400087 -3.858337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084265 0.000000 3 H 1.086614 1.745509 0.000000 4 C 1.552914 2.161565 2.172516 0.000000 5 H 2.165533 2.263804 2.804287 1.084671 0.000000 6 H 2.167320 2.792795 2.966467 1.085716 1.740697 7 C 1.530684 2.121133 2.183735 2.558298 3.321108 8 H 2.172278 2.377786 3.065070 2.932683 3.470618 9 H 2.169819 3.023860 2.647033 2.709974 3.665816 10 H 2.151923 2.539200 2.417623 3.480092 4.205402 11 C 2.592285 3.350966 2.566922 1.557616 2.138700 12 H 3.493788 4.136024 3.606737 2.142776 2.372711 13 H 2.796630 3.371126 2.444310 2.168231 2.468007 14 C 3.223045 4.221196 2.971863 2.638963 3.522980 15 H 4.108861 5.047395 3.666729 3.529261 4.274538 16 H 2.853345 3.890991 2.405574 2.837761 3.820805 17 C 4.040340 5.065810 4.099865 3.266798 4.171949 18 H 4.970547 6.025676 4.894490 4.313400 5.224381 19 H 3.780496 4.802455 4.014348 3.226118 4.207043 20 H 4.458164 5.383879 4.667485 3.345760 4.049803 6 7 8 9 10 6 H 0.000000 7 C 2.529220 0.000000 8 H 2.650784 1.080644 0.000000 9 H 2.428261 1.084610 1.752150 0.000000 10 H 3.590321 1.083079 1.748409 1.763163 0.000000 11 C 2.208349 3.628312 4.263774 3.484191 4.397392 12 H 2.526551 4.485797 4.970066 4.283146 5.349687 13 H 3.083259 4.084631 4.797867 4.131596 4.680994 14 C 2.923995 3.771579 4.587378 3.254646 4.386883 15 H 3.920679 4.773813 5.633257 4.283616 5.295641 16 H 3.190870 3.219161 4.181040 2.737799 3.615999 17 C 3.006477 4.139356 4.756068 3.319222 4.872944 18 H 4.081579 4.976673 5.648365 4.075281 5.587098 19 H 2.725020 3.503092 4.021723 2.551974 4.240282 20 H 2.964386 4.688575 5.139477 3.955326 5.556429 11 12 13 14 15 11 C 0.000000 12 H 1.083360 0.000000 13 H 1.086163 1.743506 0.000000 14 C 1.547027 2.166388 2.140685 0.000000 15 H 2.143278 2.521502 2.358172 1.082521 0.000000 16 H 2.158741 3.051365 2.504615 1.087079 1.740943 17 C 2.580663 2.768935 3.480373 1.537427 2.150316 18 H 3.476908 3.626594 4.240679 2.170671 2.353992 19 H 3.048753 3.390320 4.002287 2.180516 3.025755 20 H 2.677492 2.436695 3.658164 2.175048 2.660764 16 17 18 19 20 16 H 0.000000 17 C 2.171527 0.000000 18 H 2.659786 1.082790 0.000000 19 H 2.405358 1.081387 1.746486 0.000000 20 H 3.048178 1.084274 1.751563 1.752674 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.680246 0.341808 0.315176 2 1 0 -2.579776 0.933730 0.188266 3 1 0 -1.349689 0.480849 1.340910 4 6 0 -0.591371 0.871409 -0.657150 5 1 0 -0.930941 1.803274 -1.096274 6 1 0 -0.471237 0.167685 -1.475147 7 6 0 -2.052591 -1.114404 0.025694 8 1 0 -2.660115 -1.196939 -0.864189 9 1 0 -1.164956 -1.721329 -0.116164 10 1 0 -2.622560 -1.516156 0.854422 11 6 0 0.759610 1.178047 0.054883 12 1 0 1.399353 1.664057 -0.671885 13 1 0 0.582572 1.895416 0.850992 14 6 0 1.501044 -0.030141 0.674439 15 1 0 2.314255 0.352655 1.277769 16 1 0 0.825388 -0.546630 1.351542 17 6 0 2.066380 -1.006339 -0.370125 18 1 0 2.904206 -1.558605 0.036672 19 1 0 1.322728 -1.725371 -0.685360 20 1 0 2.413816 -0.474918 -1.249062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8187120 2.0180517 1.6771358 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.3632914920 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.059336808 A.U. after 9 cycles Convg = 0.9313D-08 -V/T = 2.0014 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 -0.000032570 -0.005601656 -0.008669698 2 1 -0.003525932 0.000892872 -0.000307306 3 1 0.003187910 -0.001226853 0.002831429 4 6 -0.007057250 0.004409493 -0.000360271 5 1 0.000862883 -0.000440021 -0.000648062 6 1 -0.000350146 0.004712385 -0.001846326 7 6 -0.002424012 0.006147519 0.008598321 8 1 0.001553944 -0.001729225 -0.002763440 9 1 -0.001131071 0.000126301 0.002144490 10 1 0.002207197 -0.000364535 0.003415338 11 6 0.004086389 -0.004027279 0.000824663 12 1 0.000579772 0.004717361 -0.001514059 13 1 -0.000287130 -0.003981074 -0.000646912 14 6 -0.002846721 -0.006559898 -0.000816939 15 1 -0.000763691 0.001468509 -0.001270770 16 1 0.001834291 0.002016738 -0.000570330 17 6 0.002822373 0.000027752 0.001004763 18 1 0.000669699 0.000869798 0.001313039 19 1 0.000805199 -0.002262019 -0.000026645 20 1 -0.000191135 0.000803830 -0.000691286 ------------------------------------------------------------------- Cartesian Forces: Max 0.008669698 RMS 0.003018848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009126160 RMS 0.002534983 Search for a local minimum. Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 19 ITU= 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69106. Iteration 1 RMS(Cart)= 0.11233580 RMS(Int)= 0.00730797 Iteration 2 RMS(Cart)= 0.00967741 RMS(Int)= 0.00006516 Iteration 3 RMS(Cart)= 0.00006143 RMS(Int)= 0.00005188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04896 0.00084 0.00176 0.00000 0.00176 2.05072 R2 2.05340 -0.00245 -0.00196 0.00000 -0.00196 2.05145 R3 2.93458 0.00495 0.00471 0.00000 0.00471 2.93929 R4 2.89257 0.00820 0.01536 0.00000 0.01536 2.90793 R5 2.04973 0.00053 0.00137 0.00000 0.00137 2.05110 R6 2.05171 -0.00113 -0.00019 0.00000 -0.00019 2.05151 R7 2.94347 -0.00746 -0.01792 0.00000 -0.01792 2.92555 R8 2.04212 0.00261 0.00642 0.00000 0.00642 2.04854 R9 2.04962 -0.00044 -0.00329 0.00000 -0.00329 2.04633 R10 2.04672 0.00180 0.00210 0.00000 0.00210 2.04883 R11 2.04725 0.00241 0.00535 0.00000 0.00535 2.05260 R12 2.05255 0.00012 0.00151 0.00000 0.00151 2.05406 R13 2.92346 -0.00267 -0.00774 0.00000 -0.00774 2.91572 R14 2.04567 0.00196 0.00413 0.00000 0.00413 2.04980 R15 2.05428 -0.00163 -0.00772 0.00000 -0.00772 2.04656 R16 2.90532 0.00407 0.02123 0.00000 0.02123 2.92654 R17 2.04618 0.00135 0.00088 0.00000 0.00088 2.04705 R18 2.04353 0.00176 0.00246 0.00000 0.00246 2.04598 R19 2.04898 0.00043 -0.00055 0.00000 -0.00055 2.04843 A1 1.86817 0.00018 -0.00849 0.00000 -0.00852 1.85965 A2 1.89890 -0.00201 0.00846 0.00000 0.00868 1.90758 A3 1.87069 0.00162 0.01440 0.00000 0.01460 1.88529 A4 1.91145 0.00095 0.00163 0.00000 0.00153 1.91299 A5 1.95439 -0.00565 -0.03943 0.00000 -0.03948 1.91491 A6 1.95692 0.00475 0.02240 0.00000 0.02250 1.97941 A7 1.90389 -0.00089 -0.00088 0.00000 -0.00075 1.90314 A8 1.90527 0.00202 0.00627 0.00000 0.00618 1.91145 A9 1.97043 0.00300 0.02268 0.00000 0.02271 1.99314 A10 1.86134 0.00057 -0.00595 0.00000 -0.00595 1.85540 A11 1.86238 0.00077 0.01016 0.00000 0.01026 1.87264 A12 1.95631 -0.00557 -0.03368 0.00000 -0.03370 1.92262 A13 1.94459 -0.00385 -0.01566 0.00000 -0.01566 1.92893 A14 1.93694 0.00106 -0.00059 0.00000 -0.00058 1.93636 A15 1.91367 0.00558 0.01995 0.00000 0.01993 1.93360 A16 1.88562 0.00071 0.00263 0.00000 0.00266 1.88827 A17 1.88169 -0.00042 0.00418 0.00000 0.00414 1.88583 A18 1.89989 -0.00322 -0.01067 0.00000 -0.01066 1.88923 A19 1.86903 0.00652 0.02731 0.00000 0.02742 1.89645 A20 1.90044 -0.00081 -0.00344 0.00000 -0.00346 1.89698 A21 2.03198 -0.00913 -0.01708 0.00000 -0.01708 2.01491 A22 1.86676 -0.00144 -0.00454 0.00000 -0.00459 1.86217 A23 1.91347 -0.00111 -0.02643 0.00000 -0.02651 1.88696 A24 1.87589 0.00633 0.02472 0.00000 0.02468 1.90057 A25 1.88291 0.00065 0.00558 0.00000 0.00559 1.88850 A26 1.89929 0.00162 0.01945 0.00000 0.01949 1.91878 A27 1.98234 -0.00186 -0.00938 0.00000 -0.00940 1.97294 A28 1.86269 -0.00027 -0.00321 0.00000 -0.00316 1.85954 A29 1.90388 0.00109 0.00371 0.00000 0.00370 1.90759 A30 1.92843 -0.00111 -0.01553 0.00000 -0.01556 1.91287 A31 1.93170 0.00082 0.00293 0.00000 0.00293 1.93463 A32 1.94699 -0.00030 -0.00427 0.00000 -0.00427 1.94272 A33 1.93626 -0.00057 -0.00066 0.00000 -0.00066 1.93560 A34 1.87810 0.00004 0.00361 0.00000 0.00360 1.88171 A35 1.88240 -0.00006 0.00001 0.00000 0.00001 1.88241 A36 1.88592 0.00009 -0.00148 0.00000 -0.00148 1.88445 D1 0.17159 -0.00121 0.07599 0.00000 0.07603 0.24762 D2 -1.85610 -0.00252 0.08012 0.00000 0.08014 -1.77597 D3 2.23886 0.00103 0.10297 0.00000 0.10301 2.34188 D4 -1.86492 -0.00082 0.08046 0.00000 0.08046 -1.78446 D5 2.39057 -0.00213 0.08459 0.00000 0.08456 2.47513 D6 0.20235 0.00142 0.10744 0.00000 0.10744 0.30979 D7 2.23763 0.00239 0.11453 0.00000 0.11451 2.35214 D8 0.20994 0.00107 0.11866 0.00000 0.11862 0.32855 D9 -1.97828 0.00462 0.14151 0.00000 0.14149 -1.83679 D10 0.78530 0.00236 0.10615 0.00000 0.10612 0.89142 D11 2.88735 0.00138 0.09870 0.00000 0.09865 2.98600 D12 -1.29635 0.00167 0.09810 0.00000 0.09804 -1.19831 D13 2.82906 0.00044 0.08295 0.00000 0.08294 2.91201 D14 -1.35207 -0.00054 0.07549 0.00000 0.07547 -1.27660 D15 0.74741 -0.00024 0.07490 0.00000 0.07487 0.82228 D16 -1.29738 0.00102 0.07163 0.00000 0.07171 -1.22566 D17 0.80468 0.00004 0.06417 0.00000 0.06424 0.86892 D18 2.90416 0.00033 0.06358 0.00000 0.06364 2.96779 D19 -3.00862 -0.00136 0.03783 0.00000 0.03794 -2.97068 D20 -0.99592 -0.00004 0.04524 0.00000 0.04530 -0.95062 D21 1.12704 0.00123 0.06300 0.00000 0.06302 1.19005 D22 -0.91730 -0.00019 0.05786 0.00000 0.05788 -0.85942 D23 1.09540 0.00113 0.06527 0.00000 0.06524 1.16064 D24 -3.06482 0.00240 0.08303 0.00000 0.08295 -2.98187 D25 1.11422 -0.00202 0.03892 0.00000 0.03894 1.15316 D26 3.12692 -0.00070 0.04633 0.00000 0.04630 -3.10996 D27 -1.03330 0.00056 0.06409 0.00000 0.06401 -0.96929 D28 -2.96699 0.00082 -0.01393 0.00000 -0.01398 -2.98097 D29 -0.95233 0.00170 -0.00422 0.00000 -0.00431 -0.95664 D30 1.20358 0.00018 -0.01650 0.00000 -0.01655 1.18703 D31 1.19193 -0.00034 -0.01735 0.00000 -0.01726 1.17467 D32 -3.07659 0.00054 -0.00764 0.00000 -0.00760 -3.08419 D33 -0.92068 -0.00098 -0.01992 0.00000 -0.01983 -0.94051 D34 -0.83113 -0.00153 -0.01108 0.00000 -0.01107 -0.84220 D35 1.18353 -0.00066 -0.00137 0.00000 -0.00141 1.18213 D36 -2.94374 -0.00218 -0.01365 0.00000 -0.01365 -2.95739 D37 2.70870 0.00080 -0.11685 0.00000 -0.11684 2.59186 D38 -1.48387 0.00119 -0.11317 0.00000 -0.11316 -1.59703 D39 0.61973 0.00071 -0.11836 0.00000 -0.11834 0.50139 D40 0.60790 0.00042 -0.12039 0.00000 -0.12039 0.48751 D41 2.69851 0.00081 -0.11670 0.00000 -0.11670 2.58181 D42 -1.48107 0.00033 -0.12189 0.00000 -0.12189 -1.60296 D43 -1.43456 0.00073 -0.10980 0.00000 -0.10981 -1.54437 D44 0.65605 0.00113 -0.10612 0.00000 -0.10613 0.54992 D45 2.75965 0.00065 -0.11130 0.00000 -0.11132 2.64834 Item Value Threshold Converged? Maximum Force 0.009126 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.430906 0.001800 NO RMS Displacement 0.113617 0.001200 NO Predicted change in Energy=-2.895702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340332 1.214438 -2.321507 2 1 0 -1.707288 0.215932 -2.535924 3 1 0 -2.211031 1.821764 -2.094523 4 6 0 -0.623400 1.779962 -3.580662 5 1 0 -0.873630 1.162813 -4.437748 6 1 0 0.451679 1.701318 -3.451901 7 6 0 -0.428725 1.131132 -1.084585 8 1 0 0.315658 0.353578 -1.212834 9 1 0 0.086985 2.068967 -0.919925 10 1 0 -1.005764 0.900523 -0.196149 11 6 0 -1.013450 3.236238 -3.932566 12 1 0 -0.603989 3.479432 -4.908787 13 1 0 -2.094963 3.294683 -4.024211 14 6 0 -0.538051 4.310127 -2.931869 15 1 0 -1.006785 5.251671 -3.197140 16 1 0 -0.882478 4.064258 -1.934977 17 6 0 1.000145 4.489500 -2.920540 18 1 0 1.267142 5.513451 -2.688853 19 1 0 1.465357 3.850394 -2.180721 20 1 0 1.425033 4.245928 -3.887579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085194 0.000000 3 H 1.085579 1.739910 0.000000 4 C 1.555404 2.170825 2.175070 0.000000 5 H 2.167707 2.282214 2.777329 1.085396 0.000000 6 H 2.173970 2.776062 2.991154 1.085614 1.737333 7 C 1.538813 2.139790 2.161843 2.586365 3.382698 8 H 2.170838 2.421121 3.052393 2.919419 3.531195 9 H 2.175290 3.043782 2.592618 2.769060 3.757522 10 H 2.174310 2.536799 2.430058 3.517747 4.251754 11 C 2.605770 3.399157 2.610237 1.548133 2.138656 12 H 3.516591 4.183082 3.640127 2.156963 2.379350 13 H 2.792147 3.441510 2.430361 2.157919 2.491492 14 C 3.255685 4.276250 3.113191 2.613418 3.505120 15 H 4.144543 5.127044 3.798715 3.513807 4.274997 16 H 2.912131 3.981339 2.611377 2.827262 3.831752 17 C 4.069730 5.073609 4.255675 3.226958 4.108504 18 H 5.041366 6.077362 5.106806 4.278833 5.154570 19 H 3.852269 4.837475 4.199834 3.257212 4.217597 20 H 4.392010 5.280082 4.723619 3.220444 3.884860 6 7 8 9 10 6 H 0.000000 7 C 2.589287 0.000000 8 H 2.616930 1.084041 0.000000 9 H 2.584389 1.082869 1.755177 0.000000 10 H 3.655862 1.084192 1.754695 1.755908 0.000000 11 C 2.175689 3.589481 4.180096 3.413134 4.406409 12 H 2.529553 4.491074 4.927147 4.286942 5.387128 13 H 3.058060 4.012319 4.729168 3.987463 4.644611 14 C 2.838289 3.678372 4.397520 3.075936 4.396399 15 H 3.846691 4.666464 5.447719 4.063452 5.285683 16 H 3.108781 3.087440 3.965623 2.439544 3.612194 17 C 2.890869 4.085467 4.526658 3.270367 4.932214 18 H 3.972352 4.965316 5.450527 4.048005 5.714786 19 H 2.694805 3.490480 3.806092 2.581279 4.329747 20 H 2.759035 4.582046 4.851325 3.916184 5.543209 11 12 13 14 15 11 C 0.000000 12 H 1.086190 0.000000 13 H 1.086961 1.743447 0.000000 14 C 1.542931 2.145368 2.155994 0.000000 15 H 2.145429 2.496560 2.387044 1.084705 0.000000 16 H 2.166363 3.043537 2.535204 1.082993 1.737371 17 C 2.578648 2.747109 3.496479 1.548661 2.164527 18 H 3.454507 3.544922 4.243802 2.183064 2.344702 19 H 3.096875 3.444147 4.047610 2.188430 3.017975 20 H 2.639639 2.397355 3.648822 2.184308 2.720655 16 17 18 19 20 16 H 0.000000 17 C 2.167125 0.000000 18 H 2.699881 1.083255 0.000000 19 H 2.370329 1.082687 1.750213 0.000000 20 H 3.028244 1.083984 1.751710 1.752551 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.729934 0.356461 0.228249 2 1 0 -2.642540 0.884883 -0.027810 3 1 0 -1.527002 0.577428 1.271549 4 6 0 -0.563986 0.887044 -0.653982 5 1 0 -0.871632 1.814051 -1.127369 6 1 0 -0.368782 0.184301 -1.458100 7 6 0 -1.988787 -1.150800 0.057650 8 1 0 -2.414926 -1.355132 -0.917951 9 1 0 -1.068710 -1.714397 0.149418 10 1 0 -2.682967 -1.509489 0.809267 11 6 0 0.740254 1.179844 0.127005 12 1 0 1.428893 1.702894 -0.530264 13 1 0 0.511816 1.859124 0.944243 14 6 0 1.465419 -0.058288 0.694281 15 1 0 2.259612 0.284468 1.348774 16 1 0 0.785753 -0.634593 1.309748 17 6 0 2.065981 -0.966476 -0.407023 18 1 0 2.965871 -1.455913 -0.054757 19 1 0 1.366181 -1.736132 -0.707224 20 1 0 2.324747 -0.388207 -1.286606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7741904 2.0470768 1.6947012 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.5933985572 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.060712667 A.U. after 11 cycles Convg = 0.4109D-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 -0.001787793 -0.000265254 -0.001988202 2 1 -0.000533820 0.000452157 -0.000270306 3 1 0.000710042 0.000478360 -0.000140295 4 6 -0.000176940 -0.000055412 -0.000825566 5 1 -0.000268139 -0.000222382 0.000118586 6 1 -0.000088715 0.001132076 -0.000098589 7 6 0.000330071 0.001329290 0.001487006 8 1 0.000948608 0.000285124 -0.000556246 9 1 0.000034206 0.000382483 0.000945649 10 1 0.000230365 -0.000594576 0.000625284 11 6 -0.000197683 -0.000824549 0.000646921 12 1 0.000072804 0.000186041 -0.000283147 13 1 0.000254679 -0.001366543 0.000403546 14 6 0.000357921 -0.000803925 -0.000180623 15 1 0.000397847 0.000219976 -0.001159609 16 1 -0.000854531 0.000196459 0.000716789 17 6 -0.000342230 -0.000460499 0.000574740 18 1 0.000339842 0.000291686 0.001293794 19 1 0.000543868 -0.001276583 -0.000492635 20 1 0.000029598 0.000916074 -0.000817095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988202 RMS 0.000720020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004679356 RMS 0.000917544 Search for a local minimum. Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 19 23 ITU= 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00173 0.00358 0.00706 0.00982 Eigenvalues --- 0.03367 0.03796 0.04375 0.04583 0.04700 Eigenvalues --- 0.05357 0.05504 0.05842 0.07027 0.07090 Eigenvalues --- 0.07097 0.07264 0.08483 0.08835 0.09023 Eigenvalues --- 0.09453 0.11723 0.12523 0.13600 0.13775 Eigenvalues --- 0.15848 0.16005 0.16051 0.16168 0.16542 Eigenvalues --- 0.17123 0.19705 0.22456 0.22662 0.26691 Eigenvalues --- 0.28778 0.31659 0.35802 0.36730 0.37114 Eigenvalues --- 0.37200 0.37229 0.37229 0.37233 0.37236 Eigenvalues --- 0.37250 0.37371 0.37497 0.37658 0.38280 Eigenvalues --- 0.38709 0.40599 0.54092 5.64226 RFO step: Lambda=-1.09441148D-03 EMin= 6.84316494D-04 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.07960691 RMS(Int)= 0.00358742 Iteration 2 RMS(Cart)= 0.00418876 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00001361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05072 -0.00018 0.00000 0.00024 0.00024 2.05096 R2 2.05145 -0.00033 0.00000 0.00066 0.00066 2.05211 R3 2.93929 -0.00064 0.00000 -0.00542 -0.00543 2.93386 R4 2.90793 0.00285 -0.00001 0.00222 0.00221 2.91015 R5 2.05110 0.00009 0.00000 0.00080 0.00080 2.05190 R6 2.05151 -0.00018 0.00000 -0.00035 -0.00035 2.05116 R7 2.92555 -0.00306 0.00001 -0.00078 -0.00078 2.92477 R8 2.04854 0.00051 0.00000 -0.00174 -0.00174 2.04680 R9 2.04633 0.00049 0.00000 0.00119 0.00119 2.04752 R10 2.04883 0.00052 0.00000 0.00092 0.00092 2.04975 R11 2.05260 0.00032 0.00000 -0.00069 -0.00069 2.05191 R12 2.05406 -0.00036 0.00000 -0.00120 -0.00120 2.05286 R13 2.91572 -0.00053 0.00000 0.00280 0.00281 2.91852 R14 2.04980 0.00030 0.00000 -0.00053 -0.00053 2.04926 R15 2.04656 0.00089 0.00000 0.00313 0.00313 2.04969 R16 2.92654 0.00051 -0.00001 -0.00580 -0.00581 2.92074 R17 2.04705 0.00064 0.00000 0.00131 0.00131 2.04836 R18 2.04598 0.00065 0.00000 0.00053 0.00053 2.04652 R19 2.04843 0.00053 0.00000 0.00167 0.00167 2.05010 A1 1.85965 -0.00008 0.00000 0.00281 0.00282 1.86248 A2 1.90758 -0.00033 0.00000 -0.00930 -0.00932 1.89826 A3 1.88529 0.00112 -0.00001 -0.00655 -0.00656 1.87872 A4 1.91299 0.00042 0.00000 -0.00045 -0.00050 1.91249 A5 1.91491 -0.00028 0.00001 0.01092 0.01092 1.92584 A6 1.97941 -0.00080 -0.00001 0.00241 0.00236 1.98178 A7 1.90314 0.00061 0.00000 -0.00534 -0.00536 1.89777 A8 1.91145 0.00112 0.00000 0.00082 0.00082 1.91227 A9 1.99314 -0.00237 -0.00001 -0.00325 -0.00327 1.98986 A10 1.85540 -0.00014 0.00000 0.00430 0.00431 1.85971 A11 1.87264 0.00136 0.00000 -0.00304 -0.00308 1.86956 A12 1.92262 -0.00042 0.00001 0.00682 0.00683 1.92945 A13 1.92893 -0.00041 0.00001 0.00257 0.00256 1.93148 A14 1.93636 0.00075 0.00000 0.00873 0.00873 1.94508 A15 1.93360 0.00069 -0.00001 -0.00776 -0.00776 1.92584 A16 1.88827 -0.00037 0.00000 -0.00150 -0.00153 1.88674 A17 1.88583 -0.00007 0.00000 -0.00195 -0.00196 1.88387 A18 1.88923 -0.00065 0.00000 -0.00027 -0.00025 1.88898 A19 1.89645 0.00138 -0.00001 -0.00744 -0.00749 1.88897 A20 1.89698 0.00065 0.00000 -0.00542 -0.00543 1.89155 A21 2.01491 -0.00468 0.00001 0.00389 0.00389 2.01880 A22 1.86217 -0.00051 0.00000 0.00480 0.00479 1.86696 A23 1.88696 0.00152 0.00001 0.01001 0.01003 1.89699 A24 1.90057 0.00190 -0.00001 -0.00556 -0.00557 1.89500 A25 1.88850 0.00059 0.00000 -0.00003 -0.00004 1.88846 A26 1.91878 -0.00071 -0.00001 -0.01358 -0.01360 1.90518 A27 1.97294 -0.00023 0.00000 0.00569 0.00571 1.97864 A28 1.85954 0.00011 0.00000 0.00177 0.00175 1.86128 A29 1.90759 -0.00004 0.00000 -0.00225 -0.00225 1.90533 A30 1.91287 0.00031 0.00001 0.00811 0.00814 1.92101 A31 1.93463 0.00025 0.00000 -0.00091 -0.00091 1.93372 A32 1.94272 0.00020 0.00000 0.00437 0.00438 1.94710 A33 1.93560 -0.00020 0.00000 -0.00089 -0.00089 1.93471 A34 1.88171 -0.00015 0.00000 -0.00191 -0.00191 1.87980 A35 1.88241 -0.00002 0.00000 -0.00043 -0.00043 1.88198 A36 1.88445 -0.00010 0.00000 -0.00039 -0.00039 1.88406 D1 0.24762 0.00006 -0.00003 0.11869 0.11865 0.36627 D2 -1.77597 -0.00073 -0.00003 0.11608 0.11605 -1.65992 D3 2.34188 0.00068 -0.00004 0.10883 0.10880 2.45067 D4 -1.78446 0.00011 -0.00003 0.12088 0.12084 -1.66363 D5 2.47513 -0.00069 -0.00003 0.11827 0.11824 2.59337 D6 0.30979 0.00072 -0.00004 0.11103 0.11099 0.42078 D7 2.35214 0.00072 -0.00004 0.10534 0.10530 2.45744 D8 0.32855 -0.00007 -0.00004 0.10273 0.10269 0.43125 D9 -1.83679 0.00134 -0.00005 0.09548 0.09544 -1.74134 D10 0.89142 0.00039 -0.00004 0.05965 0.05961 0.95103 D11 2.98600 0.00016 -0.00004 0.06516 0.06515 3.05115 D12 -1.19831 0.00030 -0.00004 0.06545 0.06541 -1.13290 D13 2.91201 0.00077 -0.00003 0.06519 0.06513 2.97714 D14 -1.27660 0.00053 -0.00003 0.07070 0.07067 -1.20593 D15 0.82228 0.00068 -0.00003 0.07099 0.07093 0.89321 D16 -1.22566 0.00054 -0.00003 0.07448 0.07446 -1.15120 D17 0.86892 0.00031 -0.00002 0.08000 0.08000 0.94891 D18 2.96779 0.00045 -0.00002 0.08028 0.08026 3.04805 D19 -2.97068 -0.00071 -0.00001 0.02709 0.02706 -2.94362 D20 -0.95062 -0.00022 -0.00002 0.02586 0.02585 -0.92478 D21 1.19005 -0.00052 -0.00002 0.01706 0.01704 1.20710 D22 -0.85942 -0.00047 -0.00002 0.01612 0.01608 -0.84334 D23 1.16064 0.00002 -0.00002 0.01488 0.01487 1.17551 D24 -2.98187 -0.00028 -0.00003 0.00609 0.00607 -2.97580 D25 1.15316 -0.00010 -0.00001 0.02306 0.02303 1.17619 D26 -3.10996 0.00039 -0.00002 0.02183 0.02182 -3.08815 D27 -0.96929 0.00009 -0.00002 0.01303 0.01302 -0.95627 D28 -2.98097 -0.00002 0.00001 -0.05662 -0.05661 -3.03758 D29 -0.95664 0.00006 0.00000 -0.06190 -0.06187 -1.01850 D30 1.18703 -0.00022 0.00001 -0.05742 -0.05741 1.12962 D31 1.17467 0.00022 0.00001 -0.05724 -0.05725 1.11742 D32 -3.08419 0.00030 0.00000 -0.06251 -0.06251 3.13649 D33 -0.94051 0.00002 0.00001 -0.05804 -0.05805 -0.99857 D34 -0.84220 -0.00099 0.00000 -0.06534 -0.06534 -0.90755 D35 1.18213 -0.00091 0.00000 -0.07062 -0.07060 1.11153 D36 -2.95739 -0.00120 0.00001 -0.06614 -0.06614 -3.02353 D37 2.59186 0.00120 0.00004 0.06876 0.06880 2.66066 D38 -1.59703 0.00132 0.00004 0.06865 0.06869 -1.52834 D39 0.50139 0.00120 0.00004 0.07049 0.07052 0.57191 D40 0.48751 0.00064 0.00005 0.06663 0.06667 0.55419 D41 2.58181 0.00075 0.00004 0.06652 0.06656 2.64837 D42 -1.60296 0.00063 0.00005 0.06835 0.06840 -1.53456 D43 -1.54437 0.00035 0.00004 0.06118 0.06123 -1.48315 D44 0.54992 0.00047 0.00004 0.06107 0.06111 0.61104 D45 2.64834 0.00035 0.00004 0.06290 0.06295 2.71129 Item Value Threshold Converged? Maximum Force 0.004679 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.367416 0.001800 NO RMS Displacement 0.079390 0.001200 NO Predicted change in Energy=-6.753914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328376 1.195693 -2.340673 2 1 0 -1.598924 0.163096 -2.536816 3 1 0 -2.254429 1.730889 -2.152975 4 6 0 -0.636932 1.779048 -3.602402 5 1 0 -0.916267 1.178023 -4.462483 6 1 0 0.440075 1.690923 -3.500195 7 6 0 -0.435692 1.214041 -1.085950 8 1 0 0.409610 0.548006 -1.208450 9 1 0 -0.054614 2.208292 -0.885411 10 1 0 -0.997572 0.884660 -0.218581 11 6 0 -1.034753 3.240764 -3.919531 12 1 0 -0.666617 3.485447 -4.911305 13 1 0 -2.118721 3.299564 -3.960271 14 6 0 -0.521377 4.304679 -2.924668 15 1 0 -0.953605 5.260849 -3.198334 16 1 0 -0.889236 4.070288 -1.931588 17 6 0 1.018855 4.431478 -2.903399 18 1 0 1.318671 5.430861 -2.609661 19 1 0 1.465912 3.734887 -2.205027 20 1 0 1.436104 4.234622 -3.885278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085323 0.000000 3 H 1.085928 1.742124 0.000000 4 C 1.552533 2.161528 2.172430 0.000000 5 H 2.161534 2.281292 2.725833 1.085817 0.000000 6 H 2.171903 2.723944 3.012797 1.085429 1.740325 7 C 1.539984 2.136026 2.171054 2.586941 3.410752 8 H 2.173021 2.438631 3.064056 2.888204 3.569818 9 H 2.183028 3.048747 2.583373 2.811652 3.820909 10 H 2.170126 2.501298 2.457168 3.518556 4.254807 11 C 2.600255 3.420853 2.624510 1.547723 2.136291 12 H 3.505574 4.188724 3.634281 2.150791 2.363889 13 H 2.770202 3.483367 2.396973 2.153076 2.489790 14 C 3.264673 4.297005 3.197401 2.617535 3.506678 15 H 4.171514 5.180843 3.904553 3.519445 4.274218 16 H 2.936578 4.016978 2.717637 2.846939 3.843353 17 C 4.036887 5.020581 4.309374 3.204000 4.093948 18 H 5.001586 6.022211 5.163855 4.259772 5.149226 19 H 3.778088 4.718156 4.226068 3.193731 4.160341 20 H 4.388991 5.254243 4.784306 3.226041 3.899950 6 7 8 9 10 6 H 0.000000 7 C 2.612080 0.000000 8 H 2.561109 1.083118 0.000000 9 H 2.710992 1.083500 1.753969 0.000000 10 H 3.672312 1.084679 1.753094 1.756654 0.000000 11 C 2.180130 3.534921 4.084983 3.351500 4.387441 12 H 2.536989 4.454879 4.847469 4.267726 5.375433 13 H 3.057259 3.929850 4.640695 3.860852 4.592275 14 C 2.843825 3.597259 4.233761 2.961634 4.387049 15 H 3.844195 4.594242 5.294231 3.933942 5.294515 16 H 3.144673 3.013130 3.823140 2.293056 3.618612 17 C 2.863876 3.971238 4.280815 3.188599 4.884070 18 H 3.943617 4.814671 5.160625 3.904344 5.634731 19 H 2.628228 3.350089 3.502163 2.526633 4.258933 20 H 2.758761 4.523689 4.670142 3.915029 5.530794 11 12 13 14 15 11 C 0.000000 12 H 1.085822 0.000000 13 H 1.086326 1.745745 0.000000 14 C 1.544416 2.153825 2.152728 0.000000 15 H 2.146498 2.483684 2.405137 1.084424 0.000000 16 H 2.158982 3.044719 2.494235 1.084651 1.739605 17 C 2.582175 2.787019 3.498941 1.545589 2.159963 18 H 3.471439 3.608819 4.264064 2.180205 2.353440 19 H 3.071971 3.454539 4.014970 2.189033 3.028082 20 H 2.663468 2.456712 3.676512 2.181608 2.689934 16 17 18 19 20 16 H 0.000000 17 C 2.171563 0.000000 18 H 2.680633 1.083946 0.000000 19 H 2.394574 1.082969 1.749782 0.000000 20 H 3.041565 1.084866 1.752706 1.753244 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.742872 0.343690 0.192831 2 1 0 -2.668333 0.796741 -0.148038 3 1 0 -1.616190 0.635570 1.231097 4 6 0 -0.569557 0.907807 -0.653021 5 1 0 -0.880070 1.849288 -1.095958 6 1 0 -0.358152 0.233331 -1.476760 7 6 0 -1.902481 -1.183974 0.081848 8 1 0 -2.192470 -1.466018 -0.922892 9 1 0 -0.979076 -1.697254 0.322344 10 1 0 -2.671871 -1.533116 0.762045 11 6 0 0.715713 1.189699 0.161881 12 1 0 1.395800 1.760568 -0.463098 13 1 0 0.454427 1.821854 1.005808 14 6 0 1.458539 -0.056298 0.691900 15 1 0 2.270806 0.278511 1.327589 16 1 0 0.787174 -0.629799 1.321848 17 6 0 2.028870 -0.953397 -0.430054 18 1 0 2.899131 -1.498043 -0.082283 19 1 0 1.299801 -1.679092 -0.768650 20 1 0 2.329750 -0.357699 -1.285361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6940688 2.1086112 1.7283080 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.3226969065 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.061538713 A.U. after 9 cycles Convg = 0.7198D-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 0.000712152 -0.002253598 -0.002219765 2 1 -0.001017173 0.000164044 0.000124406 3 1 0.001116100 0.000289210 0.000682670 4 6 -0.001537838 0.000673026 -0.000039964 5 1 0.000100643 -0.000096862 0.000144990 6 1 -0.000152302 0.001120180 -0.000396241 7 6 -0.001654857 0.002469540 0.002494797 8 1 0.000982748 -0.000404380 -0.001161659 9 1 -0.000533730 -0.000553269 0.000385274 10 1 0.000626689 -0.000082080 0.000850012 11 6 0.001333722 -0.000984851 0.000591681 12 1 0.000296362 0.001569218 -0.000171829 13 1 -0.000055256 -0.000863391 -0.000558780 14 6 -0.001398617 -0.002472930 0.000144459 15 1 -0.000061169 0.000290994 -0.001127030 16 1 0.000678708 0.001575039 0.000033145 17 6 0.000714523 -0.000137619 0.000248513 18 1 0.000112213 -0.000036205 0.001062327 19 1 -0.000011166 -0.001255563 -0.000691055 20 1 -0.000251751 0.000989499 -0.000395951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494797 RMS 0.001009967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002975909 RMS 0.000731140 Search for a local minimum. Step number 24 out of a maximum of 110 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 21 19 23 24 DE= -8.26D-04 DEPred=-6.75D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 7.7052D-01 1.4521D+00 Trust test= 1.22D+00 RLast= 4.84D-01 DXMaxT set to 7.71D-01 ITU= 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 0 Eigenvalues --- 0.00115 0.00147 0.00214 0.00476 0.00802 Eigenvalues --- 0.03423 0.03810 0.04450 0.04612 0.04749 Eigenvalues --- 0.05402 0.05532 0.05920 0.07028 0.07101 Eigenvalues --- 0.07111 0.07287 0.08584 0.08885 0.09127 Eigenvalues --- 0.09518 0.11774 0.12563 0.13614 0.13822 Eigenvalues --- 0.15935 0.16026 0.16059 0.16164 0.16543 Eigenvalues --- 0.17299 0.21032 0.22490 0.24122 0.26698 Eigenvalues --- 0.29211 0.32182 0.35812 0.36773 0.37125 Eigenvalues --- 0.37207 0.37229 0.37229 0.37233 0.37239 Eigenvalues --- 0.37272 0.37418 0.37496 0.37670 0.38284 Eigenvalues --- 0.40028 0.40706 0.53966 5.61458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.91126909D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.01880 -1.01880 Iteration 1 RMS(Cart)= 0.10730666 RMS(Int)= 0.07150400 Iteration 2 RMS(Cart)= 0.06669212 RMS(Int)= 0.01275297 Iteration 3 RMS(Cart)= 0.01470389 RMS(Int)= 0.00032987 Iteration 4 RMS(Cart)= 0.00031869 RMS(Int)= 0.00010189 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05096 0.00008 0.00025 -0.00323 -0.00299 2.04798 R2 2.05211 -0.00069 0.00067 0.00123 0.00190 2.05401 R3 2.93386 0.00098 -0.00553 0.00110 -0.00443 2.92943 R4 2.91015 0.00177 0.00225 0.00203 0.00428 2.91443 R5 2.05190 -0.00009 0.00081 -0.00615 -0.00534 2.04656 R6 2.05116 -0.00028 -0.00036 0.00000 -0.00036 2.05081 R7 2.92477 -0.00142 -0.00079 0.01111 0.01032 2.93509 R8 2.04680 0.00115 -0.00178 0.00593 0.00416 2.05096 R9 2.04752 -0.00062 0.00122 -0.00345 -0.00223 2.04529 R10 2.04975 0.00038 0.00094 -0.00265 -0.00171 2.04804 R11 2.05191 0.00061 -0.00071 -0.00475 -0.00546 2.04645 R12 2.05286 0.00003 -0.00122 -0.00464 -0.00587 2.04699 R13 2.91852 -0.00126 0.00286 0.01310 0.01596 2.93449 R14 2.04926 0.00057 -0.00054 -0.00439 -0.00494 2.04433 R15 2.04969 -0.00054 0.00319 -0.00184 0.00135 2.05104 R16 2.92074 0.00053 -0.00591 -0.02281 -0.02873 2.89201 R17 2.04836 0.00029 0.00133 0.00047 0.00180 2.05016 R18 2.04652 0.00036 0.00054 -0.00225 -0.00170 2.04481 R19 2.05010 0.00008 0.00170 0.00118 0.00287 2.05297 A1 1.86248 0.00001 0.00288 0.00514 0.00796 1.87044 A2 1.89826 -0.00010 -0.00950 -0.03112 -0.04061 1.85765 A3 1.87872 0.00057 -0.00669 0.00067 -0.00590 1.87282 A4 1.91249 0.00034 -0.00051 0.00301 0.00200 1.91449 A5 1.92584 -0.00119 0.01113 0.00422 0.01508 1.94092 A6 1.98178 0.00037 0.00241 0.01672 0.01890 2.00068 A7 1.89777 -0.00007 -0.00546 -0.02834 -0.03379 1.86399 A8 1.91227 0.00034 0.00084 0.00215 0.00286 1.91513 A9 1.98986 0.00051 -0.00333 0.01893 0.01553 2.00540 A10 1.85971 0.00013 0.00439 0.00708 0.01144 1.87115 A11 1.86956 0.00034 -0.00313 0.00298 -0.00010 1.86946 A12 1.92945 -0.00126 0.00696 -0.00407 0.00277 1.93221 A13 1.93148 -0.00150 0.00260 0.00654 0.00901 1.94050 A14 1.94508 0.00025 0.00889 0.01402 0.02284 1.96793 A15 1.92584 0.00163 -0.00791 -0.01280 -0.02061 1.90524 A16 1.88674 0.00032 -0.00156 -0.00413 -0.00595 1.88079 A17 1.88387 0.00009 -0.00200 0.00344 0.00147 1.88534 A18 1.88898 -0.00080 -0.00026 -0.00749 -0.00759 1.88139 A19 1.88897 0.00197 -0.00763 -0.02112 -0.02864 1.86033 A20 1.89155 0.00016 -0.00553 0.00621 0.00071 1.89226 A21 2.01880 -0.00298 0.00397 -0.01607 -0.01209 2.00671 A22 1.86696 -0.00051 0.00488 0.00674 0.01136 1.87831 A23 1.89699 -0.00019 0.01022 0.01615 0.02612 1.92311 A24 1.89500 0.00168 -0.00567 0.00965 0.00386 1.89887 A25 1.88846 0.00043 -0.00004 0.01283 0.01283 1.90130 A26 1.90518 0.00093 -0.01386 -0.01489 -0.02872 1.87646 A27 1.97864 -0.00130 0.00581 -0.00448 0.00130 1.97994 A28 1.86128 -0.00020 0.00178 0.01400 0.01585 1.87713 A29 1.90533 0.00048 -0.00230 -0.00567 -0.00800 1.89734 A30 1.92101 -0.00027 0.00829 -0.00034 0.00786 1.92887 A31 1.93372 0.00020 -0.00093 0.00436 0.00343 1.93714 A32 1.94710 -0.00035 0.00446 -0.00377 0.00068 1.94778 A33 1.93471 -0.00030 -0.00091 -0.00290 -0.00380 1.93091 A34 1.87980 0.00021 -0.00194 0.00027 -0.00167 1.87813 A35 1.88198 0.00008 -0.00044 -0.00044 -0.00088 1.88109 A36 1.88406 0.00019 -0.00040 0.00263 0.00223 1.88629 D1 0.36627 -0.00027 0.12088 -0.05171 0.06924 0.43551 D2 -1.65992 -0.00058 0.11823 -0.04545 0.07285 -1.58707 D3 2.45067 0.00043 0.11084 -0.05571 0.05515 2.50582 D4 -1.66363 -0.00041 0.12311 -0.04197 0.08114 -1.58248 D5 2.59337 -0.00072 0.12046 -0.03570 0.08474 2.67811 D6 0.42078 0.00029 0.11307 -0.04597 0.06705 0.48782 D7 2.45744 0.00062 0.10727 -0.06183 0.04544 2.50288 D8 0.43125 0.00031 0.10462 -0.05557 0.04904 0.48029 D9 -1.74134 0.00132 0.09724 -0.06584 0.03134 -1.71000 D10 0.95103 0.00076 0.06073 -0.08254 -0.02188 0.92915 D11 3.05115 0.00031 0.06637 -0.07399 -0.00750 3.04365 D12 -1.13290 0.00056 0.06664 -0.08279 -0.01617 -1.14907 D13 2.97714 0.00046 0.06635 -0.07376 -0.00761 2.96953 D14 -1.20593 0.00001 0.07200 -0.06522 0.00677 -1.19916 D15 0.89321 0.00026 0.07227 -0.07401 -0.00190 0.89131 D16 -1.15120 0.00026 0.07586 -0.05433 0.02157 -1.12963 D17 0.94891 -0.00019 0.08150 -0.04578 0.03594 0.98486 D18 3.04805 0.00006 0.08177 -0.05457 0.02728 3.07533 D19 -2.94362 -0.00084 0.02757 -0.12723 -0.09958 -3.04320 D20 -0.92478 -0.00031 0.02633 -0.12716 -0.10081 -1.02559 D21 1.20710 -0.00006 0.01736 -0.12087 -0.10356 1.10354 D22 -0.84334 -0.00038 0.01639 -0.14908 -0.13263 -0.97596 D23 1.17551 0.00015 0.01515 -0.14901 -0.13386 1.04165 D24 -2.97580 0.00040 0.00618 -0.14272 -0.13661 -3.11241 D25 1.17619 -0.00069 0.02346 -0.14111 -0.11759 1.05860 D26 -3.08815 -0.00016 0.02223 -0.14103 -0.11882 3.07622 D27 -0.95627 0.00010 0.01326 -0.13474 -0.12157 -1.07784 D28 -3.03758 0.00007 -0.05768 0.01558 -0.04212 -3.07970 D29 -1.01850 0.00055 -0.06303 0.03122 -0.03193 -1.05043 D30 1.12962 -0.00001 -0.05849 0.01662 -0.04191 1.08771 D31 1.11742 -0.00029 -0.05833 0.04193 -0.01622 1.10119 D32 3.13649 0.00020 -0.06368 0.05757 -0.00603 3.13046 D33 -0.99857 -0.00036 -0.05914 0.04297 -0.01601 -1.01458 D34 -0.90755 -0.00049 -0.06657 0.02001 -0.04661 -0.95416 D35 1.11153 0.00000 -0.07192 0.03565 -0.03642 1.07511 D36 -3.02353 -0.00056 -0.06739 0.02105 -0.04640 -3.06993 D37 2.66066 0.00067 0.07009 0.37746 0.44756 3.10822 D38 -1.52834 0.00084 0.06998 0.37824 0.44822 -1.08012 D39 0.57191 0.00064 0.07185 0.37706 0.44892 1.02083 D40 0.55419 0.00064 0.06793 0.36810 0.43604 0.99023 D41 2.64837 0.00081 0.06781 0.36887 0.43670 3.08507 D42 -1.53456 0.00061 0.06968 0.36770 0.43740 -1.09717 D43 -1.48315 0.00076 0.06238 0.35468 0.41704 -1.06611 D44 0.61104 0.00093 0.06226 0.35545 0.41770 1.02874 D45 2.71129 0.00072 0.06413 0.35428 0.41840 3.12969 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.866281 0.001800 NO RMS Displacement 0.165799 0.001200 NO Predicted change in Energy=-1.447188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300810 1.243061 -2.304666 2 1 0 -1.542079 0.200087 -2.473469 3 1 0 -2.236624 1.762093 -2.114188 4 6 0 -0.671830 1.766406 -3.621322 5 1 0 -1.047244 1.137561 -4.419123 6 1 0 0.405142 1.636447 -3.589818 7 6 0 -0.368488 1.305484 -1.077713 8 1 0 0.486212 0.648019 -1.200780 9 1 0 0.006739 2.302677 -0.887384 10 1 0 -0.915086 0.983914 -0.198856 11 6 0 -1.037834 3.231706 -3.983698 12 1 0 -0.616907 3.422360 -4.963093 13 1 0 -2.115181 3.304012 -4.070101 14 6 0 -0.544234 4.300448 -2.971012 15 1 0 -0.903521 5.272019 -3.282909 16 1 0 -0.999040 4.075849 -2.011469 17 6 0 0.979568 4.358836 -2.841781 18 1 0 1.281399 5.139263 -2.151245 19 1 0 1.384466 3.424150 -2.476693 20 1 0 1.437462 4.571715 -3.803680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083743 0.000000 3 H 1.086934 1.746808 0.000000 4 C 1.550190 2.127970 2.172568 0.000000 5 H 2.132217 2.215691 2.667843 1.082990 0.000000 6 H 2.171782 2.664776 3.028563 1.085241 1.745296 7 C 1.542250 2.132452 2.184652 2.602770 3.413784 8 H 2.183137 2.436051 3.080472 2.907039 3.598454 9 H 2.200263 3.055386 2.613418 2.867483 3.865431 10 H 2.156473 2.486236 2.453675 3.519196 4.225130 11 C 2.615916 3.424291 2.663067 1.553184 2.138955 12 H 3.504897 4.175789 3.673722 2.132030 2.387761 13 H 2.833281 3.537234 2.493563 2.156130 2.440454 14 C 3.219323 4.249259 3.168844 2.619266 3.514812 15 H 4.165009 5.175658 3.932258 3.529522 4.290150 16 H 2.863864 3.940794 2.625953 2.834117 3.799034 17 C 3.898291 4.877453 4.197184 3.171040 4.119781 18 H 4.676723 5.698361 4.876796 4.165621 5.155529 19 H 3.463733 4.354222 4.000767 2.878653 3.861961 20 H 4.563454 5.455113 4.924151 3.514559 4.283217 6 7 8 9 10 6 H 0.000000 7 C 2.649284 0.000000 8 H 2.586709 1.085319 0.000000 9 H 2.811714 1.082318 1.751000 0.000000 10 H 3.696948 1.083775 1.755081 1.750133 0.000000 11 C 2.186818 3.550085 4.091796 3.397262 4.403711 12 H 2.473854 4.431597 4.803003 4.272474 5.360307 13 H 3.059979 3.999929 4.696227 3.954100 4.670077 14 C 2.895019 3.547573 4.187574 2.938735 4.338407 15 H 3.876103 4.569742 5.258136 3.922258 5.281985 16 H 3.227010 2.990721 3.822722 2.327938 3.585063 17 C 2.881133 3.775201 4.087352 2.998976 4.686669 18 H 3.886778 4.309577 4.659075 3.356833 5.089528 19 H 2.322500 3.085245 3.184606 2.383639 4.053545 20 H 3.118850 4.621754 4.803682 3.962359 5.603709 11 12 13 14 15 11 C 0.000000 12 H 1.082932 0.000000 13 H 1.083222 1.748218 0.000000 14 C 1.552863 2.178235 2.160731 0.000000 15 H 2.161486 2.515234 2.441484 1.081812 0.000000 16 H 2.145640 3.047156 2.465658 1.085365 1.748287 17 C 2.577656 2.815260 3.492692 1.530387 2.138814 18 H 3.517883 3.802343 4.311255 2.169923 2.464176 19 H 2.859307 3.191815 3.847195 2.175346 3.049506 20 H 2.820483 2.624059 3.781445 2.166574 2.498365 16 17 18 19 20 16 H 0.000000 17 C 2.164345 0.000000 18 H 2.520078 1.084900 0.000000 19 H 2.514407 1.082067 1.748757 0.000000 20 H 3.065036 1.086386 1.754141 1.755167 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.699213 0.337044 0.223042 2 1 0 -2.625240 0.781585 -0.122435 3 1 0 -1.574735 0.623305 1.264189 4 6 0 -0.566750 0.963856 -0.630025 5 1 0 -0.928792 1.925166 -0.973065 6 1 0 -0.391011 0.354153 -1.510438 7 6 0 -1.842125 -1.191709 0.078048 8 1 0 -2.136957 -1.464138 -0.930304 9 1 0 -0.927006 -1.721468 0.308970 10 1 0 -2.609098 -1.543400 0.758219 11 6 0 0.761010 1.221527 0.133546 12 1 0 1.414703 1.746952 -0.551550 13 1 0 0.554799 1.885437 0.964251 14 6 0 1.464385 -0.052943 0.674263 15 1 0 2.338863 0.241514 1.238977 16 1 0 0.778627 -0.537630 1.361890 17 6 0 1.895372 -1.024178 -0.427116 18 1 0 2.410890 -1.882205 -0.008740 19 1 0 1.046357 -1.393468 -0.987175 20 1 0 2.572525 -0.537384 -1.123342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152809 2.2310077 1.7720338 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.3944984740 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.062020407 A.U. after 11 cycles Convg = 0.4268D-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 0.003563483 -0.002652520 -0.004022276 2 1 -0.003286879 -0.001332651 0.003406407 3 1 0.002217556 -0.000042421 0.001546223 4 6 -0.003755189 0.003579901 0.002552801 5 1 0.001838785 0.000496001 -0.003975810 6 1 -0.000905412 0.000688174 -0.000855061 7 6 -0.003032474 0.001744799 0.003174135 8 1 -0.000994605 -0.000167552 -0.001920776 9 1 -0.001491177 0.000551834 -0.001142467 10 1 0.001450567 -0.000873364 0.002290476 11 6 0.007509246 -0.003903055 0.004055179 12 1 0.000247738 0.005307449 -0.001845358 13 1 -0.001714291 -0.000031072 -0.000488632 14 6 -0.006142045 -0.008746324 -0.002729840 15 1 -0.002327409 0.001651345 -0.000642189 16 1 0.001783300 0.003238803 0.000741237 17 6 0.005835495 0.000602370 -0.000298098 18 1 -0.000467859 0.000410946 0.000084583 19 1 0.000284674 -0.000212399 -0.000288864 20 1 -0.000613503 -0.000310264 0.000358330 ------------------------------------------------------------------- Cartesian Forces: Max 0.008746324 RMS 0.002781815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005023683 RMS 0.001735646 Search for a local minimum. Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -4.82D-04 DEPred=-1.45D-03 R= 3.33D-01 Trust test= 3.33D-01 RLast= 1.37D+00 DXMaxT set to 7.71D-01 ITU= 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00183 0.00222 0.00464 0.00807 Eigenvalues --- 0.03494 0.03835 0.04631 0.04673 0.04785 Eigenvalues --- 0.05445 0.05591 0.05916 0.07019 0.07107 Eigenvalues --- 0.07170 0.07179 0.08669 0.08964 0.09124 Eigenvalues --- 0.10020 0.12211 0.12672 0.13618 0.13849 Eigenvalues --- 0.16001 0.16043 0.16141 0.16247 0.16605 Eigenvalues --- 0.17880 0.20908 0.22534 0.23870 0.26724 Eigenvalues --- 0.29238 0.32263 0.35850 0.36834 0.37127 Eigenvalues --- 0.37210 0.37229 0.37229 0.37233 0.37243 Eigenvalues --- 0.37289 0.37416 0.37496 0.37669 0.38390 Eigenvalues --- 0.40182 0.40672 0.54361 5.61362 RFO step: Lambda=-1.05028831D-03 EMin= 1.31086523D-03 Quartic linear search produced a step of -0.38878. Iteration 1 RMS(Cart)= 0.06309834 RMS(Int)= 0.00246397 Iteration 2 RMS(Cart)= 0.00279029 RMS(Int)= 0.00004694 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00004672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04798 0.00148 0.00116 0.00262 0.00378 2.05175 R2 2.05401 -0.00166 -0.00074 -0.00082 -0.00156 2.05245 R3 2.92943 0.00440 0.00172 -0.00554 -0.00382 2.92562 R4 2.91443 -0.00050 -0.00166 0.00504 0.00337 2.91780 R5 2.04656 0.00200 0.00208 0.00433 0.00641 2.05296 R6 2.05081 -0.00101 0.00014 -0.00013 0.00001 2.05082 R7 2.93509 -0.00267 -0.00401 -0.00954 -0.01355 2.92154 R8 2.05096 -0.00046 -0.00162 -0.00063 -0.00225 2.04870 R9 2.04529 -0.00021 0.00087 -0.00001 0.00086 2.04615 R10 2.04804 0.00138 0.00066 0.00208 0.00275 2.05078 R11 2.04645 0.00270 0.00212 0.00405 0.00617 2.05262 R12 2.04699 0.00174 0.00228 0.00294 0.00522 2.05221 R13 2.93449 -0.00465 -0.00621 -0.00849 -0.01470 2.91979 R14 2.04433 0.00244 0.00192 0.00401 0.00593 2.05026 R15 2.05104 -0.00076 -0.00052 0.00097 0.00045 2.05149 R16 2.89201 0.00502 0.01117 0.00308 0.01425 2.90626 R17 2.05016 0.00022 -0.00070 0.00102 0.00032 2.05049 R18 2.04481 0.00019 0.00066 0.00089 0.00155 2.04636 R19 2.05297 -0.00064 -0.00112 0.00042 -0.00070 2.05227 A1 1.87044 -0.00065 -0.00310 -0.00472 -0.00784 1.86260 A2 1.85765 0.00297 0.01579 0.01743 0.03320 1.89085 A3 1.87282 -0.00058 0.00230 -0.00096 0.00128 1.87410 A4 1.91449 0.00064 -0.00078 -0.00154 -0.00235 1.91214 A5 1.94092 -0.00183 -0.00586 -0.00621 -0.01210 1.92882 A6 2.00068 -0.00037 -0.00735 -0.00305 -0.01043 1.99025 A7 1.86399 0.00256 0.01314 0.01200 0.02514 1.88913 A8 1.91513 0.00085 -0.00111 -0.00136 -0.00246 1.91267 A9 2.00540 -0.00097 -0.00604 -0.00479 -0.01082 1.99457 A10 1.87115 -0.00084 -0.00445 -0.00627 -0.01072 1.86043 A11 1.86946 -0.00105 0.00004 -0.00134 -0.00129 1.86817 A12 1.93221 -0.00051 -0.00108 0.00192 0.00084 1.93305 A13 1.94050 -0.00321 -0.00350 -0.00834 -0.01184 1.92866 A14 1.96793 -0.00267 -0.00888 -0.00252 -0.01142 1.95650 A15 1.90524 0.00439 0.00801 0.00824 0.01626 1.92150 A16 1.88079 0.00236 0.00231 0.00300 0.00528 1.88607 A17 1.88534 -0.00042 -0.00057 -0.00197 -0.00250 1.88284 A18 1.88139 -0.00034 0.00295 0.00177 0.00471 1.88610 A19 1.86033 0.00387 0.01113 0.01548 0.02669 1.88701 A20 1.89226 -0.00227 -0.00027 -0.00489 -0.00509 1.88717 A21 2.00671 0.00220 0.00470 0.01141 0.01609 2.02280 A22 1.87831 -0.00004 -0.00441 -0.00577 -0.01028 1.86803 A23 1.92311 -0.00447 -0.01016 -0.01252 -0.02292 1.90020 A24 1.89887 0.00063 -0.00150 -0.00444 -0.00598 1.89288 A25 1.90130 -0.00123 -0.00499 -0.00697 -0.01194 1.88936 A26 1.87646 0.00323 0.01116 0.01410 0.02525 1.90171 A27 1.97994 -0.00106 -0.00050 -0.00041 -0.00097 1.97897 A28 1.87713 -0.00090 -0.00616 -0.00703 -0.01315 1.86398 A29 1.89734 0.00103 0.00311 -0.00206 0.00102 1.89835 A30 1.92887 -0.00110 -0.00306 0.00187 -0.00128 1.92760 A31 1.93714 -0.00070 -0.00133 -0.00207 -0.00341 1.93374 A32 1.94778 0.00054 -0.00026 0.00338 0.00312 1.95089 A33 1.93091 -0.00057 0.00148 -0.00355 -0.00207 1.92884 A34 1.87813 0.00033 0.00065 0.00152 0.00217 1.88030 A35 1.88109 0.00051 0.00034 0.00167 0.00200 1.88310 A36 1.88629 -0.00006 -0.00087 -0.00082 -0.00169 1.88460 D1 0.43551 0.00051 -0.02692 0.05835 0.03142 0.46693 D2 -1.58707 -0.00033 -0.02832 0.05990 0.03157 -1.55550 D3 2.50582 0.00039 -0.02144 0.06214 0.04068 2.54650 D4 -1.58248 -0.00064 -0.03155 0.05527 0.02373 -1.55876 D5 2.67811 -0.00148 -0.03295 0.05682 0.02388 2.70199 D6 0.48782 -0.00075 -0.02607 0.05905 0.03298 0.52081 D7 2.50288 0.00159 -0.01767 0.06725 0.04960 2.55248 D8 0.48029 0.00075 -0.01907 0.06880 0.04975 0.53004 D9 -1.71000 0.00147 -0.01219 0.07104 0.05886 -1.65114 D10 0.92915 0.00258 0.00850 0.08582 0.09429 1.02345 D11 3.04365 0.00142 0.00292 0.08189 0.08480 3.12844 D12 -1.14907 0.00227 0.00629 0.08812 0.09441 -1.05465 D13 2.96953 0.00045 0.00296 0.07619 0.07913 3.04866 D14 -1.19916 -0.00071 -0.00263 0.07225 0.06963 -1.12953 D15 0.89131 0.00014 0.00074 0.07849 0.07925 0.97056 D16 -1.12963 -0.00051 -0.00839 0.06649 0.05809 -1.07154 D17 0.98486 -0.00167 -0.01397 0.06255 0.04860 1.03345 D18 3.07533 -0.00082 -0.01061 0.06879 0.05821 3.13354 D19 -3.04320 -0.00098 0.03871 -0.00614 0.03267 -3.01053 D20 -1.02559 -0.00015 0.03919 -0.00732 0.03185 -0.99373 D21 1.10354 0.00045 0.04026 -0.00898 0.03119 1.13473 D22 -0.97596 0.00093 0.05156 0.00512 0.05678 -0.91918 D23 1.04165 0.00176 0.05204 0.00394 0.05597 1.09762 D24 -3.11241 0.00236 0.05311 0.00228 0.05530 -3.05711 D25 1.05860 -0.00095 0.04572 -0.00212 0.04370 1.10230 D26 3.07622 -0.00012 0.04620 -0.00330 0.04288 3.11910 D27 -1.07784 0.00048 0.04726 -0.00497 0.04222 -1.03562 D28 -3.07970 0.00182 0.01638 -0.00399 0.01236 -3.06734 D29 -1.05043 0.00186 0.01241 -0.00832 0.00400 -1.04643 D30 1.08771 0.00209 0.01629 0.00389 0.02015 1.10786 D31 1.10119 -0.00139 0.00631 -0.02273 -0.01630 1.08490 D32 3.13046 -0.00135 0.00234 -0.02706 -0.02465 3.10581 D33 -1.01458 -0.00113 0.00623 -0.01485 -0.00851 -1.02309 D34 -0.95416 0.00086 0.01812 -0.00586 0.01224 -0.94192 D35 1.07511 0.00090 0.01416 -0.01018 0.00388 1.07899 D36 -3.06993 0.00113 0.01804 0.00202 0.02002 -3.04991 D37 3.10822 -0.00156 -0.17400 0.05482 -0.11917 2.98905 D38 -1.08012 -0.00126 -0.17426 0.05761 -0.11665 -1.19677 D39 1.02083 -0.00137 -0.17453 0.05641 -0.11812 0.90271 D40 0.99023 -0.00003 -0.16952 0.06544 -0.10408 0.88615 D41 3.08507 0.00027 -0.16978 0.06822 -0.10155 2.98352 D42 -1.09717 0.00016 -0.17005 0.06702 -0.10303 -1.20019 D43 -1.06611 0.00108 -0.16213 0.07413 -0.08800 -1.15411 D44 1.02874 0.00138 -0.16239 0.07692 -0.08548 0.94326 D45 3.12969 0.00127 -0.16266 0.07572 -0.08695 3.04273 Item Value Threshold Converged? Maximum Force 0.005024 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.262980 0.001800 NO RMS Displacement 0.063110 0.001200 NO Predicted change in Energy=-1.077360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313775 1.210401 -2.329696 2 1 0 -1.533719 0.157254 -2.475785 3 1 0 -2.264222 1.707198 -2.158006 4 6 0 -0.669633 1.757947 -3.626657 5 1 0 -1.018627 1.155140 -4.460352 6 1 0 0.406988 1.629411 -3.580514 7 6 0 -0.410686 1.324220 -1.082493 8 1 0 0.498837 0.750123 -1.218560 9 1 0 -0.132424 2.349494 -0.873242 10 1 0 -0.925821 0.930968 -0.212029 11 6 0 -1.032912 3.226343 -3.946027 12 1 0 -0.643578 3.463888 -4.931836 13 1 0 -2.114689 3.301689 -4.004655 14 6 0 -0.522942 4.281928 -2.939566 15 1 0 -0.908411 5.250918 -3.238877 16 1 0 -0.940563 4.066819 -1.960865 17 6 0 1.011022 4.361685 -2.863316 18 1 0 1.323338 5.211820 -2.265729 19 1 0 1.438016 3.471349 -2.418764 20 1 0 1.435910 4.477514 -3.856031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085742 0.000000 3 H 1.086110 1.742683 0.000000 4 C 1.548170 2.152525 2.168462 0.000000 5 H 2.151711 2.280263 2.675271 1.086380 0.000000 6 H 2.168211 2.674699 3.027365 1.085247 1.741098 7 C 1.544034 2.136417 2.176923 2.593828 3.436293 8 H 2.175325 2.462395 3.071326 2.860063 3.602215 9 H 2.194170 3.055763 2.570549 2.867022 3.883194 10 H 2.170969 2.468353 2.486096 3.522671 4.255245 11 C 2.599121 3.439727 2.649707 1.546013 2.134155 12 H 3.506921 4.214067 3.661499 2.148117 2.386059 13 H 2.796504 3.544353 2.444356 2.148071 2.452893 14 C 3.229804 4.271966 3.205015 2.619941 3.512164 15 H 4.161335 5.188326 3.945181 3.522532 4.275459 16 H 2.904212 3.987690 2.712701 2.859922 3.838151 17 C 3.952217 4.929820 4.274457 3.191667 4.117272 18 H 4.792683 5.809951 5.016429 4.213466 5.172796 19 H 3.562607 4.451705 4.109354 2.972698 3.945630 20 H 4.534810 5.421109 4.924319 3.447024 4.174701 6 7 8 9 10 6 H 0.000000 7 C 2.646100 0.000000 8 H 2.521986 1.084128 0.000000 9 H 2.852860 1.082775 1.753774 0.000000 10 H 3.689295 1.085227 1.753699 1.754678 0.000000 11 C 2.181078 3.493575 3.989611 3.319902 4.384399 12 H 2.508997 4.410200 4.738993 4.239733 5.363946 13 H 3.055366 3.918296 4.593837 3.826460 4.627930 14 C 2.882955 3.494189 4.059500 2.855959 4.339435 15 H 3.868113 4.507402 5.130222 3.823172 5.274853 16 H 3.221818 2.928166 3.690984 2.187514 3.590572 17 C 2.888694 3.797207 4.001367 3.052340 4.748737 18 H 3.924540 4.418180 4.656513 3.500168 5.253769 19 H 2.409443 3.132648 3.118914 2.472545 4.112291 20 H 3.040770 4.587559 4.661310 3.985621 5.606650 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.085982 1.746465 0.000000 14 C 1.545086 2.157054 2.151498 0.000000 15 H 2.148130 2.475827 2.416819 1.084949 0.000000 16 H 2.157729 3.046045 2.478119 1.085603 1.742537 17 C 2.576612 2.796876 3.492322 1.537927 2.148488 18 H 3.509620 3.745951 4.300290 2.174282 2.435004 19 H 2.915140 3.263222 3.894297 2.184863 3.056987 20 H 2.769226 2.551287 3.743182 2.171466 2.544577 16 17 18 19 20 16 H 0.000000 17 C 2.170264 0.000000 18 H 2.555233 1.085072 0.000000 19 H 2.494372 1.082889 1.750946 0.000000 20 H 3.067238 1.086016 1.755260 1.754454 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.730409 0.319831 0.191218 2 1 0 -2.674973 0.712313 -0.172911 3 1 0 -1.644186 0.626370 1.229599 4 6 0 -0.586935 0.958413 -0.634320 5 1 0 -0.928044 1.923697 -0.997766 6 1 0 -0.387329 0.350165 -1.510650 7 6 0 -1.798899 -1.219039 0.085254 8 1 0 -1.978586 -1.521445 -0.940220 9 1 0 -0.883637 -1.691488 0.419153 10 1 0 -2.614432 -1.598632 0.692325 11 6 0 0.711789 1.208916 0.166129 12 1 0 1.392592 1.774864 -0.463186 13 1 0 0.468122 1.837944 1.017191 14 6 0 1.440058 -0.052114 0.682581 15 1 0 2.284097 0.265927 1.285542 16 1 0 0.772936 -0.599963 1.340868 17 6 0 1.952711 -0.965282 -0.443709 18 1 0 2.585171 -1.751408 -0.044481 19 1 0 1.138932 -1.437151 -0.980135 20 1 0 2.539447 -0.395545 -1.158251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609218 2.2177735 1.7764805 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.5062101546 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063164351 A.U. after 9 cycles Convg = 0.8918D-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 0.001342449 -0.002862455 -0.000057724 2 1 -0.000935032 0.000134871 0.000488894 3 1 0.001060913 0.000357442 0.000970948 4 6 -0.001085165 0.000415212 -0.000114099 5 1 0.000602779 0.000420532 -0.000242813 6 1 -0.000292731 0.000941143 -0.000388144 7 6 -0.002320229 0.001159624 0.001723224 8 1 0.000318918 -0.000326318 -0.000993642 9 1 -0.000749307 -0.000903675 -0.000288680 10 1 0.000634194 0.000096264 0.000494245 11 6 0.001860281 -0.000277529 0.000061536 12 1 0.000177030 0.001530817 -0.000092193 13 1 -0.000340118 -0.000356299 -0.000565703 14 6 -0.002845694 -0.002824412 0.000044640 15 1 -0.000339029 0.000361532 -0.000450488 16 1 0.001712657 0.001853252 -0.000577868 17 6 0.002454206 0.000544639 -0.000141487 18 1 -0.000256128 -0.000159233 0.000182009 19 1 -0.000476324 -0.000432467 -0.000324906 20 1 -0.000523670 0.000327061 0.000272250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862455 RMS 0.001053366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003056762 RMS 0.000774499 Search for a local minimum. Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 DE= -1.14D-03 DEPred=-1.08D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 4.34D-01 DXNew= 1.2959D+00 1.3019D+00 Trust test= 1.06D+00 RLast= 4.34D-01 DXMaxT set to 1.30D+00 ITU= 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00189 0.00263 0.00452 0.00813 Eigenvalues --- 0.03437 0.03868 0.04462 0.04616 0.04742 Eigenvalues --- 0.05409 0.05593 0.05972 0.07017 0.07124 Eigenvalues --- 0.07128 0.07227 0.08614 0.08920 0.09197 Eigenvalues --- 0.09806 0.12285 0.12557 0.13458 0.13642 Eigenvalues --- 0.15987 0.16036 0.16138 0.16356 0.16512 Eigenvalues --- 0.16973 0.21112 0.22485 0.23590 0.26647 Eigenvalues --- 0.28841 0.30474 0.35824 0.36875 0.37130 Eigenvalues --- 0.37189 0.37229 0.37229 0.37230 0.37234 Eigenvalues --- 0.37343 0.37348 0.37496 0.37659 0.38220 Eigenvalues --- 0.38625 0.40753 0.54091 5.62330 RFO step: Lambda=-3.64870081D-04 EMin= 1.33493450D-03 Quartic linear search produced a step of 0.12281. Iteration 1 RMS(Cart)= 0.03378461 RMS(Int)= 0.00053533 Iteration 2 RMS(Cart)= 0.00075053 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05175 -0.00001 0.00046 -0.00107 -0.00060 2.05115 R2 2.05245 -0.00061 -0.00019 -0.00091 -0.00110 2.05135 R3 2.92562 0.00306 -0.00047 0.00544 0.00497 2.93059 R4 2.91780 -0.00048 0.00041 0.00060 0.00101 2.91881 R5 2.05296 -0.00024 0.00079 -0.00092 -0.00013 2.05283 R6 2.05082 -0.00042 0.00000 -0.00075 -0.00075 2.05007 R7 2.92154 0.00053 -0.00166 -0.00218 -0.00385 2.91769 R8 2.04870 0.00057 -0.00028 0.00208 0.00180 2.05050 R9 2.04615 -0.00110 0.00011 -0.00190 -0.00180 2.04435 R10 2.05078 0.00006 0.00034 -0.00045 -0.00011 2.05067 R11 2.05262 0.00048 0.00076 0.00043 0.00119 2.05381 R12 2.05221 0.00034 0.00064 0.00047 0.00111 2.05331 R13 2.91979 -0.00096 -0.00180 -0.00297 -0.00477 2.91502 R14 2.05026 0.00057 0.00073 0.00093 0.00165 2.05191 R15 2.05149 -0.00155 0.00006 -0.00174 -0.00168 2.04981 R16 2.90626 0.00121 0.00175 0.00100 0.00275 2.90901 R17 2.05049 -0.00010 0.00004 -0.00016 -0.00012 2.05037 R18 2.04636 0.00003 0.00019 0.00000 0.00019 2.04656 R19 2.05227 -0.00042 -0.00009 -0.00082 -0.00090 2.05137 A1 1.86260 0.00019 -0.00096 -0.00006 -0.00101 1.86158 A2 1.89085 -0.00004 0.00408 0.00392 0.00797 1.89883 A3 1.87410 -0.00032 0.00016 0.00639 0.00654 1.88063 A4 1.91214 -0.00002 -0.00029 -0.00015 -0.00051 1.91163 A5 1.92882 -0.00141 -0.00149 -0.00945 -0.01096 1.91786 A6 1.99025 0.00155 -0.00128 -0.00020 -0.00153 1.98872 A7 1.88913 -0.00053 0.00309 0.00503 0.00812 1.89724 A8 1.91267 -0.00017 -0.00030 0.00273 0.00241 1.91508 A9 1.99457 0.00273 -0.00133 0.00052 -0.00082 1.99375 A10 1.86043 0.00034 -0.00132 -0.00095 -0.00229 1.85814 A11 1.86817 -0.00104 -0.00016 0.00062 0.00046 1.86862 A12 1.93305 -0.00147 0.00010 -0.00779 -0.00769 1.92536 A13 1.92866 -0.00140 -0.00145 -0.00475 -0.00622 1.92244 A14 1.95650 -0.00052 -0.00140 -0.00213 -0.00355 1.95295 A15 1.92150 0.00150 0.00200 0.00639 0.00840 1.92990 A16 1.88607 0.00072 0.00065 -0.00022 0.00038 1.88646 A17 1.88284 0.00009 -0.00031 0.00116 0.00088 1.88372 A18 1.88610 -0.00036 0.00058 -0.00035 0.00024 1.88633 A19 1.88701 0.00097 0.00328 0.00461 0.00789 1.89491 A20 1.88717 -0.00101 -0.00063 -0.00027 -0.00089 1.88628 A21 2.02280 0.00116 0.00198 -0.00581 -0.00383 2.01897 A22 1.86803 0.00003 -0.00126 -0.00065 -0.00193 1.86611 A23 1.90020 -0.00180 -0.00281 -0.00487 -0.00771 1.89249 A24 1.89288 0.00058 -0.00073 0.00729 0.00655 1.89943 A25 1.88936 -0.00011 -0.00147 0.00071 -0.00077 1.88859 A26 1.90171 0.00172 0.00310 0.00894 0.01204 1.91376 A27 1.97897 -0.00092 -0.00012 -0.00335 -0.00347 1.97550 A28 1.86398 -0.00029 -0.00161 -0.00006 -0.00168 1.86230 A29 1.89835 0.00038 0.00012 -0.00128 -0.00117 1.89719 A30 1.92760 -0.00075 -0.00016 -0.00475 -0.00492 1.92268 A31 1.93374 -0.00010 -0.00042 0.00023 -0.00019 1.93355 A32 1.95089 -0.00067 0.00038 -0.00350 -0.00312 1.94777 A33 1.92884 -0.00037 -0.00025 -0.00238 -0.00264 1.92619 A34 1.88030 0.00046 0.00027 0.00272 0.00299 1.88329 A35 1.88310 0.00026 0.00025 0.00142 0.00166 1.88476 A36 1.88460 0.00047 -0.00021 0.00183 0.00162 1.88622 D1 0.46693 -0.00027 0.00386 -0.07507 -0.07121 0.39573 D2 -1.55550 -0.00029 0.00388 -0.07820 -0.07434 -1.62984 D3 2.54650 -0.00024 0.00500 -0.07043 -0.06543 2.48106 D4 -1.55876 -0.00046 0.00291 -0.07710 -0.07418 -1.63294 D5 2.70199 -0.00049 0.00293 -0.08024 -0.07731 2.62468 D6 0.52081 -0.00044 0.00405 -0.07246 -0.06841 0.45239 D7 2.55248 0.00027 0.00609 -0.06436 -0.05826 2.49422 D8 0.53004 0.00025 0.00611 -0.06750 -0.06139 0.46865 D9 -1.65114 0.00030 0.00723 -0.05973 -0.05249 -1.70363 D10 1.02345 0.00080 0.01158 0.02187 0.03344 1.05689 D11 3.12844 0.00040 0.01041 0.01685 0.02729 -3.12746 D12 -1.05465 0.00062 0.01159 0.01938 0.03098 -1.02367 D13 3.04866 0.00010 0.00972 0.02042 0.03009 3.07875 D14 -1.12953 -0.00031 0.00855 0.01540 0.02394 -1.10560 D15 0.97056 -0.00008 0.00973 0.01792 0.02763 0.99819 D16 -1.07154 0.00012 0.00713 0.01261 0.01975 -1.05179 D17 1.03345 -0.00028 0.00597 0.00760 0.01359 1.04705 D18 3.13354 -0.00006 0.00715 0.01012 0.01729 -3.13235 D19 -3.01053 0.00005 0.00401 -0.00959 -0.00556 -3.01609 D20 -0.99373 0.00007 0.00391 -0.00809 -0.00418 -0.99791 D21 1.13473 0.00084 0.00383 -0.00277 0.00106 1.13579 D22 -0.91918 0.00033 0.00697 -0.00252 0.00446 -0.91472 D23 1.09762 0.00035 0.00687 -0.00102 0.00585 1.10347 D24 -3.05711 0.00113 0.00679 0.00430 0.01108 -3.04603 D25 1.10230 -0.00063 0.00537 -0.00737 -0.00200 1.10030 D26 3.11910 -0.00061 0.00527 -0.00587 -0.00061 3.11849 D27 -1.03562 0.00017 0.00519 -0.00055 0.00462 -1.03100 D28 -3.06734 0.00016 0.00152 0.01582 0.01734 -3.05000 D29 -1.04643 0.00068 0.00049 0.02090 0.02139 -1.02504 D30 1.10786 0.00035 0.00247 0.01909 0.02156 1.12942 D31 1.08490 -0.00052 -0.00200 0.01768 0.01570 1.10059 D32 3.10581 -0.00001 -0.00303 0.02276 0.01974 3.12555 D33 -1.02309 -0.00033 -0.00104 0.02095 0.01992 -1.00317 D34 -0.94192 0.00009 0.00150 0.01711 0.01860 -0.92332 D35 1.07899 0.00061 0.00048 0.02218 0.02265 1.10164 D36 -3.04991 0.00028 0.00246 0.02037 0.02283 -3.02708 D37 2.98905 -0.00029 -0.01464 0.03361 0.01897 3.00802 D38 -1.19677 -0.00022 -0.01433 0.03487 0.02054 -1.17623 D39 0.90271 -0.00031 -0.01451 0.03323 0.01873 0.92144 D40 0.88615 0.00018 -0.01278 0.03578 0.02300 0.90915 D41 2.98352 0.00026 -0.01247 0.03704 0.02457 3.00809 D42 -1.20019 0.00016 -0.01265 0.03540 0.02276 -1.17744 D43 -1.15411 0.00073 -0.01081 0.03931 0.02849 -1.12562 D44 0.94326 0.00081 -0.01050 0.04057 0.03007 0.97332 D45 3.04273 0.00071 -0.01068 0.03893 0.02825 3.07098 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.127313 0.001800 NO RMS Displacement 0.033833 0.001200 NO Predicted change in Energy=-2.078019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323315 1.222787 -2.317830 2 1 0 -1.601090 0.184755 -2.471041 3 1 0 -2.243695 1.766750 -2.129737 4 6 0 -0.659773 1.758832 -3.612955 5 1 0 -0.984189 1.146671 -4.449664 6 1 0 0.416983 1.644004 -3.547260 7 6 0 -0.411109 1.287406 -1.073083 8 1 0 0.482114 0.692451 -1.233021 9 1 0 -0.104314 2.300525 -0.849904 10 1 0 -0.924714 0.891654 -0.202921 11 6 0 -1.023235 3.220359 -3.953103 12 1 0 -0.617824 3.458792 -4.932893 13 1 0 -2.104680 3.288953 -4.033105 14 6 0 -0.529872 4.282770 -2.949425 15 1 0 -0.927952 5.246487 -3.252405 16 1 0 -0.936887 4.072521 -1.966196 17 6 0 1.004596 4.382912 -2.878145 18 1 0 1.307384 5.226365 -2.266464 19 1 0 1.443130 3.488700 -2.452771 20 1 0 1.420553 4.522413 -3.871077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085423 0.000000 3 H 1.085528 1.741303 0.000000 4 C 1.550801 2.160500 2.169979 0.000000 5 H 2.159982 2.284906 2.711626 1.086310 0.000000 6 H 2.171995 2.712982 3.017224 1.084852 1.739240 7 C 1.544568 2.141537 2.169023 2.595193 3.427759 8 H 2.172013 2.475922 3.064025 2.846956 3.564149 9 H 2.191413 3.056944 2.549478 2.869916 3.881216 10 H 2.177469 2.470134 2.493616 3.528530 4.254809 11 C 2.598934 3.427143 2.631950 1.543977 2.132669 12 H 3.512263 4.212700 3.655701 2.152640 2.390322 13 H 2.796737 3.511365 2.441155 2.146055 2.453241 14 C 3.223657 4.262638 3.152687 2.612932 3.506029 15 H 4.149688 5.165731 3.885889 3.516484 4.271427 16 H 2.897233 3.976274 2.655386 2.853378 3.838027 17 C 3.964784 4.957807 4.237430 3.193097 4.110742 18 H 4.790810 5.823994 4.959616 4.207913 5.163485 19 H 3.578517 4.492622 4.081928 2.959842 3.919765 20 H 4.563871 5.468610 4.904350 3.468683 4.184875 6 7 8 9 10 6 H 0.000000 7 C 2.633335 0.000000 8 H 2.503078 1.085080 0.000000 9 H 2.824624 1.081824 1.754018 0.000000 10 H 3.681139 1.085169 1.754979 1.754013 0.000000 11 C 2.173437 3.522147 4.006899 3.364573 4.415477 12 H 2.506842 4.433484 4.748848 4.275052 5.390456 13 H 3.049702 3.954252 4.612353 3.887316 4.670082 14 C 2.866536 3.536520 4.106161 2.918627 4.381650 15 H 3.856640 4.548725 5.177398 3.889612 5.316384 16 H 3.198503 2.971694 3.738447 2.253721 3.636922 17 C 2.880039 3.852873 4.074178 3.111234 4.802910 18 H 3.907245 4.460132 4.722865 3.544019 5.294355 19 H 2.377769 3.191776 3.198491 2.524979 4.172907 20 H 3.065493 4.652852 4.744325 4.048393 5.669043 11 12 13 14 15 11 C 0.000000 12 H 1.086829 0.000000 13 H 1.086567 1.746198 0.000000 14 C 1.542561 2.149609 2.154543 0.000000 15 H 2.145985 2.473070 2.413737 1.085824 0.000000 16 H 2.163662 3.046269 2.499966 1.084714 1.741439 17 C 2.572774 2.776371 3.492603 1.539384 2.149552 18 H 3.507221 3.733709 4.303112 2.175390 2.443197 19 H 2.899303 3.224814 3.888998 2.184022 3.057983 20 H 2.770230 2.532533 3.738308 2.170490 2.534268 16 17 18 19 20 16 H 0.000000 17 C 2.167336 0.000000 18 H 2.541313 1.085010 0.000000 19 H 2.498416 1.082992 1.752889 0.000000 20 H 3.064065 1.085539 1.755887 1.755182 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.722054 0.334406 0.207232 2 1 0 -2.662983 0.772932 -0.109769 3 1 0 -1.588540 0.604435 1.250127 4 6 0 -0.575295 0.947371 -0.637871 5 1 0 -0.904276 1.906368 -1.027957 6 1 0 -0.377296 0.317024 -1.498313 7 6 0 -1.848523 -1.199170 0.073660 8 1 0 -2.045420 -1.469449 -0.958609 9 1 0 -0.946512 -1.707229 0.387660 10 1 0 -2.670687 -1.568126 0.678234 11 6 0 0.727174 1.201933 0.151205 12 1 0 1.418632 1.744646 -0.487970 13 1 0 0.492321 1.853707 0.988262 14 6 0 1.441916 -0.056404 0.685272 15 1 0 2.282101 0.263365 1.294248 16 1 0 0.773526 -0.605387 1.339853 17 6 0 1.964503 -0.976965 -0.432391 18 1 0 2.573256 -1.775156 -0.020617 19 1 0 1.152695 -1.430070 -0.987852 20 1 0 2.576859 -0.414081 -1.129942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970445 2.1875629 1.7618665 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2154072450 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063418031 A.U. after 9 cycles Convg = 0.3172D-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 0.000159749 -0.001323399 0.000681635 2 1 -0.000197760 0.000124310 0.000260917 3 1 0.000264162 0.000206862 0.000283228 4 6 0.000069496 -0.000255122 -0.000546093 5 1 0.000185280 -0.000022635 0.000358728 6 1 -0.000106233 0.000223928 -0.000024567 7 6 -0.000569868 -0.000521081 -0.000036457 8 1 0.000041110 0.000055202 -0.000135004 9 1 -0.000339101 0.000303742 -0.000273081 10 1 0.000086820 0.000046833 -0.000031795 11 6 0.000412105 0.000293155 -0.000324100 12 1 0.000002716 0.000349630 0.000012157 13 1 0.000041699 0.000097938 -0.000150670 14 6 -0.001724001 -0.000467826 0.000395400 15 1 -0.000008013 0.000037283 -0.000154129 16 1 0.000792248 0.000650122 -0.000242944 17 6 0.001319922 0.000333605 -0.000210082 18 1 -0.000132925 -0.000281375 0.000163191 19 1 -0.000191402 -0.000142888 -0.000159629 20 1 -0.000106003 0.000291719 0.000133294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724001 RMS 0.000433603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001246131 RMS 0.000311780 Search for a local minimum. Step number 27 out of a maximum of 110 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 25 26 27 DE= -2.54D-04 DEPred=-2.08D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 2.39D-01 DXNew= 2.1794D+00 7.1662D-01 Trust test= 1.22D+00 RLast= 2.39D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 0 0 0 Eigenvalues --- 0.00151 0.00194 0.00222 0.00433 0.00794 Eigenvalues --- 0.03443 0.03871 0.04196 0.04629 0.04724 Eigenvalues --- 0.05397 0.05593 0.05979 0.07024 0.07114 Eigenvalues --- 0.07144 0.07187 0.08443 0.08844 0.09155 Eigenvalues --- 0.09901 0.12278 0.12415 0.13136 0.13650 Eigenvalues --- 0.15809 0.16036 0.16146 0.16244 0.16390 Eigenvalues --- 0.17265 0.21007 0.22593 0.22822 0.26462 Eigenvalues --- 0.29091 0.30778 0.35802 0.36880 0.37039 Eigenvalues --- 0.37143 0.37228 0.37229 0.37233 0.37252 Eigenvalues --- 0.37345 0.37357 0.37537 0.37606 0.38326 Eigenvalues --- 0.39021 0.40741 0.54033 5.60171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-2.31797327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42601 -0.42601 Iteration 1 RMS(Cart)= 0.02891925 RMS(Int)= 0.00102285 Iteration 2 RMS(Cart)= 0.00106633 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05115 -0.00011 -0.00026 -0.00019 -0.00045 2.05070 R2 2.05135 -0.00007 -0.00047 0.00027 -0.00020 2.05115 R3 2.93059 0.00125 0.00212 -0.00101 0.00110 2.93169 R4 2.91881 -0.00085 0.00043 0.00042 0.00085 2.91966 R5 2.05283 -0.00032 -0.00006 0.00004 -0.00002 2.05281 R6 2.05007 -0.00013 -0.00032 -0.00010 -0.00042 2.04965 R7 2.91769 0.00112 -0.00164 0.00087 -0.00077 2.91692 R8 2.05050 0.00002 0.00077 -0.00014 0.00063 2.05113 R9 2.04435 0.00013 -0.00077 0.00148 0.00071 2.04506 R10 2.05067 -0.00008 -0.00005 0.00027 0.00022 2.05089 R11 2.05381 0.00007 0.00051 0.00055 0.00106 2.05487 R12 2.05331 -0.00002 0.00047 -0.00018 0.00030 2.05361 R13 2.91502 0.00022 -0.00203 0.00026 -0.00178 2.91324 R14 2.05191 0.00008 0.00070 0.00080 0.00150 2.05341 R15 2.04981 -0.00064 -0.00072 -0.00037 -0.00109 2.04872 R16 2.90901 0.00090 0.00117 0.00108 0.00226 2.91127 R17 2.05037 -0.00016 -0.00005 0.00016 0.00011 2.05048 R18 2.04656 -0.00002 0.00008 0.00049 0.00057 2.04713 R19 2.05137 -0.00013 -0.00038 0.00060 0.00021 2.05158 A1 1.86158 0.00002 -0.00043 0.00024 -0.00017 1.86141 A2 1.89883 0.00017 0.00340 0.00358 0.00697 1.90580 A3 1.88063 0.00000 0.00278 0.00128 0.00406 1.88470 A4 1.91163 0.00009 -0.00022 -0.00142 -0.00169 1.90994 A5 1.91786 -0.00032 -0.00467 -0.00045 -0.00515 1.91271 A6 1.98872 0.00004 -0.00065 -0.00293 -0.00362 1.98510 A7 1.89724 -0.00049 0.00346 -0.00082 0.00263 1.89988 A8 1.91508 -0.00006 0.00103 -0.00178 -0.00078 1.91429 A9 1.99375 0.00089 -0.00035 -0.00212 -0.00248 1.99127 A10 1.85814 0.00013 -0.00097 0.00006 -0.00091 1.85723 A11 1.86862 -0.00001 0.00019 0.00591 0.00610 1.87472 A12 1.92536 -0.00051 -0.00328 -0.00091 -0.00419 1.92117 A13 1.92244 -0.00001 -0.00265 0.00237 -0.00029 1.92215 A14 1.95295 -0.00074 -0.00151 -0.00415 -0.00567 1.94727 A15 1.92990 0.00024 0.00358 0.00031 0.00389 1.93379 A16 1.88646 0.00032 0.00016 0.00046 0.00061 1.88706 A17 1.88372 0.00003 0.00037 0.00018 0.00056 1.88428 A18 1.88633 0.00018 0.00010 0.00095 0.00106 1.88739 A19 1.89491 0.00025 0.00336 0.00320 0.00656 1.90146 A20 1.88628 -0.00022 -0.00038 0.00009 -0.00029 1.88599 A21 2.01897 0.00041 -0.00163 -0.00041 -0.00204 2.01692 A22 1.86611 0.00000 -0.00082 -0.00062 -0.00144 1.86466 A23 1.89249 -0.00050 -0.00328 -0.00069 -0.00397 1.88852 A24 1.89943 0.00004 0.00279 -0.00159 0.00120 1.90064 A25 1.88859 0.00007 -0.00033 0.00216 0.00182 1.89040 A26 1.91376 0.00055 0.00513 0.00219 0.00732 1.92107 A27 1.97550 -0.00027 -0.00148 -0.00126 -0.00274 1.97276 A28 1.86230 -0.00005 -0.00072 0.00014 -0.00060 1.86170 A29 1.89719 0.00002 -0.00050 -0.00137 -0.00187 1.89532 A30 1.92268 -0.00032 -0.00209 -0.00174 -0.00383 1.91885 A31 1.93355 -0.00009 -0.00008 -0.00137 -0.00145 1.93210 A32 1.94777 -0.00028 -0.00133 0.00025 -0.00108 1.94669 A33 1.92619 0.00004 -0.00113 -0.00032 -0.00144 1.92475 A34 1.88329 0.00013 0.00127 -0.00012 0.00116 1.88445 A35 1.88476 0.00006 0.00071 0.00094 0.00164 1.88640 A36 1.88622 0.00016 0.00069 0.00069 0.00137 1.88759 D1 0.39573 -0.00011 -0.03033 0.01549 -0.01485 0.38088 D2 -1.62984 0.00005 -0.03167 0.01687 -0.01480 -1.64464 D3 2.48106 0.00010 -0.02788 0.02106 -0.00681 2.47425 D4 -1.63294 -0.00028 -0.03160 0.01397 -0.01763 -1.65058 D5 2.62468 -0.00013 -0.03294 0.01534 -0.01759 2.60708 D6 0.45239 -0.00007 -0.02914 0.01954 -0.00960 0.44279 D7 2.49422 0.00004 -0.02482 0.01776 -0.00706 2.48716 D8 0.46865 0.00020 -0.02615 0.01914 -0.00702 0.46163 D9 -1.70363 0.00025 -0.02236 0.02333 0.00097 -1.70266 D10 1.05689 0.00028 0.01425 0.00684 0.02108 1.07797 D11 -3.12746 0.00019 0.01162 0.00629 0.01793 -3.10953 D12 -1.02367 0.00009 0.01320 0.00491 0.01812 -1.00556 D13 3.07875 0.00013 0.01282 0.00760 0.02040 3.09914 D14 -1.10560 0.00004 0.01020 0.00705 0.01724 -1.08835 D15 0.99819 -0.00006 0.01177 0.00567 0.01743 1.01562 D16 -1.05179 0.00003 0.00841 0.00326 0.01168 -1.04011 D17 1.04705 -0.00006 0.00579 0.00272 0.00853 1.05558 D18 -3.13235 -0.00016 0.00737 0.00134 0.00871 -3.12364 D19 -3.01609 0.00011 -0.00237 0.00179 -0.00058 -3.01667 D20 -0.99791 0.00013 -0.00178 0.00278 0.00101 -0.99690 D21 1.13579 0.00029 0.00045 0.00049 0.00095 1.13674 D22 -0.91472 0.00004 0.00190 0.00359 0.00549 -0.90923 D23 1.10347 0.00006 0.00249 0.00458 0.00708 1.11054 D24 -3.04603 0.00022 0.00472 0.00229 0.00702 -3.03901 D25 1.10030 -0.00008 -0.00085 0.00648 0.00562 1.10592 D26 3.11849 -0.00006 -0.00026 0.00747 0.00721 3.12570 D27 -1.03100 0.00010 0.00197 0.00518 0.00715 -1.02385 D28 -3.05000 0.00006 0.00739 0.00666 0.01404 -3.03596 D29 -1.02504 0.00034 0.00911 0.00921 0.01833 -1.00671 D30 1.12942 0.00015 0.00919 0.00769 0.01688 1.14630 D31 1.10059 -0.00017 0.00669 0.00329 0.00996 1.11055 D32 3.12555 0.00011 0.00841 0.00584 0.01425 3.13980 D33 -1.00317 -0.00008 0.00848 0.00432 0.01280 -0.99037 D34 -0.92332 0.00008 0.00793 0.00525 0.01317 -0.91015 D35 1.10164 0.00036 0.00965 0.00780 0.01746 1.11910 D36 -3.02708 0.00017 0.00972 0.00628 0.01601 -3.01107 D37 3.00802 0.00009 0.00808 0.06456 0.07265 3.08066 D38 -1.17623 0.00001 0.00875 0.06366 0.07241 -1.10382 D39 0.92144 0.00005 0.00798 0.06448 0.07246 0.99389 D40 0.90915 0.00016 0.00980 0.06360 0.07340 0.98254 D41 3.00809 0.00007 0.01047 0.06269 0.07316 3.08125 D42 -1.17744 0.00012 0.00969 0.06351 0.07321 -1.10423 D43 -1.12562 0.00038 0.01214 0.06520 0.07734 -1.04828 D44 0.97332 0.00030 0.01281 0.06430 0.07710 1.05042 D45 3.07098 0.00034 0.01203 0.06512 0.07715 -3.13505 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.168104 0.001800 NO RMS Displacement 0.028909 0.001200 NO Predicted change in Energy=-8.717174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329146 1.221865 -2.316059 2 1 0 -1.616467 0.185753 -2.462844 3 1 0 -2.244473 1.775309 -2.131617 4 6 0 -0.656688 1.752822 -3.609381 5 1 0 -0.968875 1.134898 -4.446493 6 1 0 0.419713 1.643774 -3.532649 7 6 0 -0.420557 1.292811 -1.068458 8 1 0 0.478869 0.706421 -1.227522 9 1 0 -0.124548 2.310385 -0.849181 10 1 0 -0.930355 0.894039 -0.197290 11 6 0 -1.018059 3.213531 -3.953402 12 1 0 -0.609387 3.457443 -4.931107 13 1 0 -2.099302 3.282072 -4.038165 14 6 0 -0.527759 4.274491 -2.948135 15 1 0 -0.934339 5.238019 -3.243175 16 1 0 -0.920292 4.060622 -1.960444 17 6 0 1.007691 4.386078 -2.890494 18 1 0 1.309401 5.183148 -2.218910 19 1 0 1.460489 3.465825 -2.541728 20 1 0 1.406197 4.606803 -3.875945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085186 0.000000 3 H 1.085423 1.740917 0.000000 4 C 1.551385 2.165970 2.169182 0.000000 5 H 2.162431 2.292403 2.719545 1.086300 0.000000 6 H 2.171774 2.723294 3.012985 1.084628 1.738460 7 C 1.545016 2.144782 2.165590 2.593001 3.425888 8 H 2.172444 2.487479 3.062108 2.838609 3.555465 9 H 2.188072 3.056762 2.534764 2.865790 3.877539 10 H 2.180753 2.470861 2.499033 3.529131 4.256198 11 C 2.596998 3.427432 2.625162 1.543570 2.136884 12 H 3.514874 4.220247 3.652427 2.157529 2.399645 13 H 2.793428 3.507414 2.434406 2.145599 2.460681 14 C 3.218736 4.258940 3.140019 2.610111 3.506666 15 H 4.140641 5.157481 3.865536 3.515365 4.276069 16 H 2.890011 3.968838 2.646774 2.848582 3.839617 17 C 3.975302 4.971098 4.238936 3.197029 4.110732 18 H 4.760581 5.796048 4.924531 4.191188 5.151796 19 H 3.587247 4.498083 4.093015 2.925184 3.868225 20 H 4.623110 5.538865 4.938363 3.531537 4.245070 6 7 8 9 10 6 H 0.000000 7 C 2.627064 0.000000 8 H 2.489125 1.085413 0.000000 9 H 2.818083 1.082201 1.754980 0.000000 10 H 3.675514 1.085286 1.755702 1.755085 0.000000 11 C 2.169875 3.516969 3.994598 3.354135 4.415440 12 H 2.510802 4.431856 4.740144 4.267661 5.392873 13 H 3.047130 3.948987 4.602245 3.874719 4.671344 14 C 2.856577 3.526342 4.087167 2.902740 4.376835 15 H 3.851734 4.534096 5.157072 3.867559 5.305431 16 H 3.179402 2.950618 3.707491 2.220685 3.624370 17 C 2.877206 3.863678 4.072469 3.123688 4.817023 18 H 3.878741 4.410330 4.659798 3.490721 5.244036 19 H 2.320563 3.229682 3.210144 2.590772 4.222156 20 H 3.141742 4.711852 4.804900 4.096098 5.725084 11 12 13 14 15 11 C 0.000000 12 H 1.087388 0.000000 13 H 1.086724 1.745837 0.000000 14 C 1.541621 2.146255 2.154718 0.000000 15 H 2.147087 2.474906 2.411405 1.086620 0.000000 16 H 2.167719 3.047183 2.512594 1.084138 1.741224 17 C 2.570662 2.764309 3.491330 1.540578 2.149807 18 H 3.507838 3.743771 4.306163 2.175450 2.467083 19 H 2.863508 3.161264 3.865902 2.184545 3.060702 20 H 2.797181 2.548916 3.750966 2.170587 2.505382 16 17 18 19 20 16 H 0.000000 17 C 2.165187 0.000000 18 H 2.509661 1.085070 0.000000 19 H 2.521862 1.083295 1.753921 0.000000 20 H 3.062680 1.085652 1.757075 1.756393 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.725404 0.333321 0.205835 2 1 0 -2.668668 0.772540 -0.102334 3 1 0 -1.586173 0.596289 1.249677 4 6 0 -0.577306 0.946412 -0.638432 5 1 0 -0.906282 1.901887 -1.037043 6 1 0 -0.373550 0.311336 -1.493756 7 6 0 -1.846542 -1.200923 0.069840 8 1 0 -2.028909 -1.470935 -0.965514 9 1 0 -0.943650 -1.701630 0.394245 10 1 0 -2.673314 -1.576395 0.664243 11 6 0 0.722296 1.199681 0.154978 12 1 0 1.421568 1.742209 -0.476761 13 1 0 0.484454 1.850317 0.992279 14 6 0 1.432562 -0.060512 0.687922 15 1 0 2.263713 0.254605 1.312928 16 1 0 0.760905 -0.624760 1.324990 17 6 0 1.976925 -0.965398 -0.433787 18 1 0 2.521085 -1.806892 -0.017669 19 1 0 1.178037 -1.356726 -1.051986 20 1 0 2.655595 -0.407327 -1.071440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117423 2.1837388 1.7624857 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2599208697 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063486046 A.U. after 8 cycles Convg = 0.8573D-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 -0.000072061 -0.000373591 0.001412260 2 1 0.000258891 0.000046557 -0.000134165 3 1 -0.000087024 0.000034191 0.000075628 4 6 0.000731924 -0.000573338 -0.000474572 5 1 -0.000140984 0.000338509 0.000341414 6 1 -0.000057757 -0.000255986 -0.000039728 7 6 -0.000067159 -0.000538156 -0.000468815 8 1 -0.000146535 0.000147029 0.000068958 9 1 -0.000087593 -0.000199471 0.000027069 10 1 -0.000072344 0.000124216 -0.000293765 11 6 -0.000607682 0.000684101 -0.000891531 12 1 -0.000021048 -0.000491543 0.000215103 13 1 0.000106103 0.000159123 -0.000085203 14 6 -0.000500392 0.000792722 0.000670162 15 1 0.000149877 -0.000418856 0.000052283 16 1 0.000132722 0.000061218 -0.000434247 17 6 0.000619062 0.000404015 -0.000243924 18 1 0.000053188 -0.000201627 -0.000133817 19 1 -0.000182537 0.000276406 0.000025951 20 1 -0.000008650 -0.000015520 0.000310938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412260 RMS 0.000386144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001496746 RMS 0.000376363 Search for a local minimum. Step number 28 out of a maximum of 110 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 25 26 27 28 DE= -6.80D-05 DEPred=-8.72D-05 R= 7.80D-01 SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.1794D+00 7.1075D-01 Trust test= 7.80D-01 RLast= 2.37D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00139 0.00180 0.00230 0.00449 0.00889 Eigenvalues --- 0.03461 0.03882 0.04297 0.04627 0.04722 Eigenvalues --- 0.05388 0.05578 0.05933 0.07028 0.07087 Eigenvalues --- 0.07156 0.07178 0.08624 0.08807 0.09141 Eigenvalues --- 0.09769 0.12239 0.12592 0.13297 0.13640 Eigenvalues --- 0.15855 0.16035 0.16145 0.16179 0.16413 Eigenvalues --- 0.17128 0.20940 0.22375 0.22913 0.26277 Eigenvalues --- 0.29050 0.30520 0.35942 0.36874 0.37042 Eigenvalues --- 0.37147 0.37228 0.37232 0.37242 0.37249 Eigenvalues --- 0.37333 0.37362 0.37545 0.37646 0.38207 Eigenvalues --- 0.39130 0.40857 0.53978 5.60314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.12158614D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71593 0.46911 -0.18504 Iteration 1 RMS(Cart)= 0.01906333 RMS(Int)= 0.00017398 Iteration 2 RMS(Cart)= 0.00025391 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05070 -0.00009 0.00002 -0.00038 -0.00037 2.05034 R2 2.05115 0.00010 -0.00015 0.00004 -0.00011 2.05105 R3 2.93169 0.00095 0.00061 0.00213 0.00274 2.93443 R4 2.91966 -0.00078 -0.00005 -0.00095 -0.00100 2.91866 R5 2.05281 -0.00042 -0.00002 -0.00080 -0.00081 2.05199 R6 2.04965 -0.00003 -0.00002 -0.00013 -0.00015 2.04950 R7 2.91692 0.00136 -0.00049 0.00252 0.00202 2.91895 R8 2.05113 -0.00021 0.00015 -0.00039 -0.00024 2.05090 R9 2.04506 -0.00021 -0.00053 0.00078 0.00025 2.04531 R10 2.05089 -0.00025 -0.00008 -0.00031 -0.00039 2.05050 R11 2.05487 -0.00031 -0.00008 -0.00046 -0.00054 2.05432 R12 2.05361 -0.00009 0.00012 -0.00038 -0.00026 2.05335 R13 2.91324 0.00086 -0.00038 0.00156 0.00118 2.91442 R14 2.05341 -0.00044 -0.00012 -0.00063 -0.00075 2.05266 R15 2.04872 -0.00046 0.00000 -0.00049 -0.00049 2.04823 R16 2.91127 0.00051 -0.00013 0.00125 0.00112 2.91239 R17 2.05048 -0.00022 -0.00005 -0.00032 -0.00037 2.05011 R18 2.04713 -0.00030 -0.00013 -0.00030 -0.00043 2.04670 R19 2.05158 -0.00029 -0.00023 -0.00024 -0.00046 2.05112 A1 1.86141 0.00015 -0.00014 0.00087 0.00074 1.86215 A2 1.90580 -0.00034 -0.00050 -0.00024 -0.00075 1.90505 A3 1.88470 -0.00026 0.00006 0.00088 0.00093 1.88563 A4 1.90994 -0.00008 0.00038 0.00045 0.00082 1.91077 A5 1.91271 -0.00010 -0.00057 -0.00018 -0.00075 1.91196 A6 1.98510 0.00058 0.00074 -0.00163 -0.00089 1.98421 A7 1.89988 -0.00051 0.00075 -0.00125 -0.00050 1.89938 A8 1.91429 -0.00049 0.00067 -0.00049 0.00017 1.91446 A9 1.99127 0.00150 0.00055 0.00063 0.00118 1.99246 A10 1.85723 0.00025 -0.00016 0.00058 0.00041 1.85764 A11 1.87472 -0.00070 -0.00165 0.00056 -0.00109 1.87363 A12 1.92117 -0.00014 -0.00023 -0.00003 -0.00026 1.92091 A13 1.92215 0.00014 -0.00107 0.00170 0.00063 1.92277 A14 1.94727 0.00008 0.00095 -0.00197 -0.00102 1.94625 A15 1.93379 -0.00033 0.00045 -0.00082 -0.00037 1.93342 A16 1.88706 -0.00005 -0.00010 0.00012 0.00001 1.88707 A17 1.88428 0.00011 0.00000 0.00073 0.00074 1.88502 A18 1.88739 0.00005 -0.00026 0.00032 0.00007 1.88746 A19 1.90146 -0.00075 -0.00040 -0.00133 -0.00174 1.89972 A20 1.88599 -0.00028 -0.00008 0.00059 0.00051 1.88650 A21 2.01692 0.00142 -0.00013 -0.00111 -0.00124 2.01569 A22 1.86466 0.00020 0.00005 0.00044 0.00049 1.86515 A23 1.88852 -0.00017 -0.00030 0.00188 0.00158 1.89011 A24 1.90064 -0.00050 0.00087 -0.00036 0.00051 1.90115 A25 1.89040 -0.00021 -0.00066 0.00074 0.00008 1.89048 A26 1.92107 -0.00018 0.00015 -0.00137 -0.00122 1.91985 A27 1.97276 0.00054 0.00013 0.00047 0.00061 1.97337 A28 1.86170 0.00010 -0.00014 0.00069 0.00055 1.86224 A29 1.89532 -0.00020 0.00031 0.00007 0.00038 1.89570 A30 1.91885 -0.00007 0.00018 -0.00054 -0.00036 1.91848 A31 1.93210 0.00014 0.00038 0.00019 0.00057 1.93267 A32 1.94669 -0.00014 -0.00027 -0.00027 -0.00054 1.94615 A33 1.92475 0.00017 -0.00008 0.00074 0.00066 1.92541 A34 1.88445 -0.00007 0.00022 -0.00073 -0.00051 1.88394 A35 1.88640 -0.00012 -0.00016 -0.00007 -0.00023 1.88618 A36 1.88759 0.00002 -0.00009 0.00011 0.00002 1.88761 D1 0.38088 -0.00003 -0.00896 -0.01653 -0.02549 0.35539 D2 -1.64464 0.00022 -0.00955 -0.01625 -0.02580 -1.67045 D3 2.47425 -0.00031 -0.01017 -0.01629 -0.02647 2.44778 D4 -1.65058 0.00001 -0.00872 -0.01770 -0.02642 -1.67700 D5 2.60708 0.00027 -0.00931 -0.01742 -0.02673 2.58035 D6 0.44279 -0.00026 -0.00993 -0.01746 -0.02739 0.41540 D7 2.48716 -0.00021 -0.00878 -0.01666 -0.02543 2.46173 D8 0.46163 0.00004 -0.00937 -0.01638 -0.02574 0.43589 D9 -1.70266 -0.00049 -0.00999 -0.01642 -0.02641 -1.72906 D10 1.07797 -0.00010 0.00020 -0.00205 -0.00185 1.07612 D11 -3.10953 -0.00001 -0.00004 -0.00205 -0.00209 -3.11162 D12 -1.00556 -0.00011 0.00059 -0.00353 -0.00294 -1.00850 D13 3.09914 -0.00011 -0.00023 -0.00062 -0.00086 3.09829 D14 -1.08835 -0.00002 -0.00047 -0.00062 -0.00109 -1.08945 D15 1.01562 -0.00012 0.00016 -0.00210 -0.00194 1.01367 D16 -1.04011 0.00013 0.00034 -0.00132 -0.00098 -1.04109 D17 1.05558 0.00022 0.00009 -0.00132 -0.00122 1.05436 D18 -3.12364 0.00012 0.00072 -0.00280 -0.00207 -3.12571 D19 -3.01667 0.00036 -0.00087 -0.01180 -0.01266 -3.02934 D20 -0.99690 0.00006 -0.00106 -0.01167 -0.01273 -1.00963 D21 1.13674 0.00017 -0.00008 -0.01245 -0.01252 1.12422 D22 -0.90923 0.00018 -0.00073 -0.01258 -0.01332 -0.92255 D23 1.11054 -0.00013 -0.00093 -0.01245 -0.01338 1.09716 D24 -3.03901 -0.00002 0.00006 -0.01323 -0.01317 -3.05218 D25 1.10592 0.00002 -0.00197 -0.01160 -0.01356 1.09236 D26 3.12570 -0.00029 -0.00216 -0.01147 -0.01363 3.11207 D27 -1.02385 -0.00018 -0.00118 -0.01225 -0.01342 -1.03727 D28 -3.03596 -0.00006 -0.00078 0.01201 0.01123 -3.02473 D29 -1.00671 -0.00016 -0.00125 0.01251 0.01126 -0.99545 D30 1.14630 0.00000 -0.00080 0.01111 0.01031 1.15661 D31 1.11055 0.00007 0.00007 0.01306 0.01314 1.12369 D32 3.13980 -0.00003 -0.00040 0.01356 0.01317 -3.13022 D33 -0.99037 0.00013 0.00005 0.01216 0.01221 -0.97816 D34 -0.91015 0.00019 -0.00030 0.01173 0.01143 -0.89872 D35 1.11910 0.00009 -0.00077 0.01223 0.01146 1.13056 D36 -3.01107 0.00025 -0.00032 0.01083 0.01050 -3.00057 D37 3.08066 -0.00002 -0.01713 0.01201 -0.00511 3.07555 D38 -1.10382 -0.00011 -0.01677 0.01104 -0.00573 -1.10955 D39 0.99389 -0.00007 -0.01712 0.01150 -0.00562 0.98828 D40 0.98254 0.00004 -0.01659 0.01073 -0.00586 0.97668 D41 3.08125 -0.00005 -0.01624 0.00976 -0.00648 3.07476 D42 -1.10423 0.00000 -0.01658 0.01021 -0.00637 -1.11060 D43 -1.04828 0.00008 -0.01670 0.01016 -0.00654 -1.05482 D44 1.05042 -0.00001 -0.01634 0.00918 -0.00716 1.04327 D45 -3.13505 0.00004 -0.01669 0.00964 -0.00705 3.14109 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.075523 0.001800 NO RMS Displacement 0.019075 0.001200 NO Predicted change in Energy=-2.037427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332241 1.231550 -2.307930 2 1 0 -1.646206 0.203802 -2.457484 3 1 0 -2.231507 1.806931 -2.112281 4 6 0 -0.656734 1.751840 -3.605730 5 1 0 -0.971078 1.129434 -4.438142 6 1 0 0.419192 1.639703 -3.527907 7 6 0 -0.411279 1.274798 -1.068819 8 1 0 0.471535 0.666456 -1.237364 9 1 0 -0.087764 2.284159 -0.849797 10 1 0 -0.923844 0.887057 -0.194558 11 6 0 -1.012841 3.212006 -3.962123 12 1 0 -0.590675 3.448868 -4.935499 13 1 0 -2.092651 3.281290 -4.061514 14 6 0 -0.533853 4.276860 -2.954561 15 1 0 -0.944539 5.237450 -3.252014 16 1 0 -0.930588 4.060108 -1.969468 17 6 0 1.001126 4.397542 -2.887585 18 1 0 1.294489 5.199984 -2.219026 19 1 0 1.456149 3.482098 -2.529881 20 1 0 1.405420 4.614173 -3.871316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084991 0.000000 3 H 1.085367 1.741196 0.000000 4 C 1.552835 2.166552 2.171022 0.000000 5 H 2.163024 2.288143 2.730808 1.085869 0.000000 6 H 2.173120 2.733768 3.009679 1.084550 1.738319 7 C 1.544487 2.144870 2.164535 2.593017 3.418603 8 H 2.172338 2.487482 3.061470 2.839051 3.541252 9 H 2.186976 3.056352 2.533229 2.863959 3.871674 10 H 2.179864 2.471736 2.496761 3.529206 4.250763 11 C 2.600111 3.422627 2.623222 1.544640 2.136690 12 H 3.517177 4.217245 3.654975 2.156977 2.402466 13 H 2.802626 3.499022 2.447963 2.146815 2.455659 14 C 3.213949 4.251378 3.113200 2.610526 3.506918 15 H 4.133865 5.144047 3.837152 3.515313 4.275910 16 H 2.876912 3.952387 2.605685 2.842614 3.832081 17 C 3.975438 4.978032 4.214532 3.203743 4.119994 18 H 4.759841 5.802274 4.894574 4.197609 5.160102 19 H 3.590174 4.514097 4.071779 2.935221 3.881742 20 H 4.623970 5.546414 4.919558 3.537790 4.255871 6 7 8 9 10 6 H 0.000000 7 C 2.621060 0.000000 8 H 2.489285 1.085287 0.000000 9 H 2.800822 1.082332 1.754990 0.000000 10 H 3.671708 1.085079 1.755901 1.755067 0.000000 11 C 2.170576 3.533534 4.013416 3.376869 4.428075 12 H 2.504840 4.439592 4.748295 4.278134 5.399110 13 H 3.047770 3.976084 4.624741 3.915222 4.695935 14 C 2.862100 3.547313 4.122449 2.932556 4.388676 15 H 3.857417 4.555581 5.192116 3.902132 5.317366 16 H 3.179466 2.973013 3.744169 2.262302 3.635740 17 C 2.890387 3.879991 4.113964 3.131238 4.825081 18 H 3.892932 4.431671 4.711029 3.505346 5.255551 19 H 2.337896 3.239470 3.250832 2.577094 4.225203 20 H 3.152466 4.722902 4.836767 4.097333 5.730218 11 12 13 14 15 11 C 0.000000 12 H 1.087101 0.000000 13 H 1.086585 1.745814 0.000000 14 C 1.542247 2.147770 2.155541 0.000000 15 H 2.147404 2.481606 2.408322 1.086221 0.000000 16 H 2.167191 3.047375 2.516665 1.083877 1.741049 17 C 2.572196 2.761841 3.492218 1.541172 2.150319 18 H 3.509162 3.741587 4.306839 2.176236 2.466114 19 H 2.867086 3.158732 3.870427 2.184515 3.060399 20 H 2.796838 2.544566 3.748233 2.171404 2.508848 16 17 18 19 20 16 H 0.000000 17 C 2.165253 0.000000 18 H 2.512482 1.084872 0.000000 19 H 2.518864 1.083067 1.753253 0.000000 20 H 3.062833 1.085407 1.756571 1.756021 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.718796 0.335991 0.219994 2 1 0 -2.660301 0.794817 -0.063296 3 1 0 -1.555346 0.579362 1.265018 4 6 0 -0.576812 0.944814 -0.638203 5 1 0 -0.908411 1.898986 -1.036586 6 1 0 -0.381968 0.306420 -1.493035 7 6 0 -1.865559 -1.193410 0.062414 8 1 0 -2.072976 -1.444693 -0.972808 9 1 0 -0.963174 -1.711499 0.360288 10 1 0 -2.684812 -1.565954 0.668576 11 6 0 0.732007 1.200815 0.141137 12 1 0 1.428454 1.728343 -0.505751 13 1 0 0.506364 1.865834 0.970295 14 6 0 1.436580 -0.057886 0.686823 15 1 0 2.268175 0.259292 1.309497 16 1 0 0.761065 -0.612216 1.328061 17 6 0 1.977541 -0.977177 -0.425595 18 1 0 2.521962 -1.814147 -0.001289 19 1 0 1.176498 -1.375319 -1.036207 20 1 0 2.654707 -0.428106 -1.072182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129891 2.1744065 1.7551333 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0677870142 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063504303 A.U. after 8 cycles Convg = 0.7561D-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 0.000089473 -0.000056912 0.000793873 2 1 0.000146035 -0.000017358 -0.000050735 3 1 -0.000110886 -0.000010454 -0.000020964 4 6 0.000328811 -0.000251756 -0.000177259 5 1 -0.000053507 0.000156400 0.000089925 6 1 0.000006120 -0.000145380 0.000037780 7 6 -0.000103910 -0.000349873 -0.000475384 8 1 -0.000102623 0.000099973 0.000075351 9 1 -0.000062150 -0.000026155 0.000001682 10 1 -0.000042728 0.000061919 -0.000126443 11 6 -0.000161410 0.000216544 -0.000313740 12 1 -0.000051183 -0.000256071 0.000073907 13 1 0.000033770 0.000128867 0.000037810 14 6 -0.000213924 0.000397983 0.000266106 15 1 0.000103706 -0.000172225 -0.000000911 16 1 0.000064155 0.000008742 -0.000082214 17 6 0.000279858 0.000227168 -0.000258712 18 1 -0.000015722 -0.000081464 -0.000016689 19 1 -0.000108534 0.000038435 0.000003053 20 1 -0.000025352 0.000031616 0.000143564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793873 RMS 0.000190663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000679108 RMS 0.000166011 Search for a local minimum. Step number 29 out of a maximum of 110 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 25 26 27 28 29 DE= -1.83D-05 DEPred=-2.04D-05 R= 8.96D-01 SS= 1.41D+00 RLast= 9.69D-02 DXNew= 2.1794D+00 2.9070D-01 Trust test= 8.96D-01 RLast= 9.69D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00136 0.00201 0.00259 0.00453 0.01038 Eigenvalues --- 0.03467 0.03859 0.04317 0.04634 0.04724 Eigenvalues --- 0.05408 0.05578 0.05934 0.07037 0.07075 Eigenvalues --- 0.07150 0.07218 0.08573 0.08808 0.09134 Eigenvalues --- 0.09778 0.12255 0.12458 0.13227 0.13640 Eigenvalues --- 0.15892 0.16035 0.16140 0.16330 0.16383 Eigenvalues --- 0.17120 0.21167 0.22389 0.22921 0.26279 Eigenvalues --- 0.29016 0.30592 0.36143 0.36876 0.37050 Eigenvalues --- 0.37148 0.37216 0.37228 0.37233 0.37248 Eigenvalues --- 0.37336 0.37345 0.37551 0.37638 0.38275 Eigenvalues --- 0.38861 0.40911 0.52544 5.42638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-2.18100672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07875 -0.04155 -0.07864 0.04144 Iteration 1 RMS(Cart)= 0.00585213 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05034 -0.00002 -0.00002 -0.00022 -0.00024 2.05010 R2 2.05105 0.00008 0.00003 -0.00003 0.00000 2.05105 R3 2.93443 0.00035 0.00005 0.00067 0.00073 2.93516 R4 2.91866 -0.00061 -0.00009 -0.00112 -0.00121 2.91745 R5 2.05199 -0.00014 -0.00006 -0.00033 -0.00039 2.05160 R6 2.04950 0.00002 0.00000 -0.00004 -0.00003 2.04947 R7 2.91895 0.00057 0.00029 0.00020 0.00049 2.91944 R8 2.05090 -0.00015 -0.00007 -0.00026 -0.00033 2.05056 R9 2.04531 -0.00004 0.00012 0.00006 0.00018 2.04549 R10 2.05050 -0.00010 -0.00002 -0.00006 -0.00008 2.05042 R11 2.05432 -0.00014 -0.00005 -0.00032 -0.00038 2.05395 R12 2.05335 -0.00003 -0.00006 -0.00019 -0.00025 2.05310 R13 2.91442 0.00037 0.00022 0.00027 0.00050 2.91492 R14 2.05266 -0.00019 -0.00007 -0.00036 -0.00043 2.05223 R15 2.04823 -0.00010 -0.00001 0.00016 0.00015 2.04838 R16 2.91239 0.00014 0.00006 0.00043 0.00049 2.91288 R17 2.05011 -0.00007 -0.00002 0.00000 -0.00002 2.05009 R18 2.04670 -0.00008 -0.00002 0.00008 0.00006 2.04676 R19 2.05112 -0.00013 0.00001 -0.00019 -0.00018 2.05094 A1 1.86215 0.00006 0.00009 0.00039 0.00048 1.86263 A2 1.90505 -0.00015 -0.00013 -0.00089 -0.00102 1.90403 A3 1.88563 -0.00011 -0.00005 0.00088 0.00083 1.88646 A4 1.91077 -0.00005 0.00002 -0.00018 -0.00016 1.91061 A5 1.91196 -0.00002 0.00020 0.00036 0.00056 1.91252 A6 1.98421 0.00025 -0.00014 -0.00049 -0.00063 1.98358 A7 1.89938 -0.00022 -0.00028 0.00052 0.00024 1.89962 A8 1.91446 -0.00016 -0.00012 -0.00006 -0.00017 1.91429 A9 1.99246 0.00054 0.00004 -0.00086 -0.00083 1.99163 A10 1.85764 0.00009 0.00009 0.00077 0.00087 1.85851 A11 1.87363 -0.00026 0.00012 -0.00028 -0.00016 1.87347 A12 1.92091 -0.00003 0.00014 0.00004 0.00018 1.92109 A13 1.92277 0.00013 0.00030 0.00014 0.00043 1.92321 A14 1.94625 -0.00003 -0.00014 0.00003 -0.00011 1.94614 A15 1.93342 -0.00016 -0.00023 0.00038 0.00015 1.93357 A16 1.88707 -0.00001 0.00001 -0.00051 -0.00050 1.88657 A17 1.88502 0.00003 0.00004 0.00027 0.00031 1.88532 A18 1.88746 0.00004 0.00003 -0.00032 -0.00028 1.88718 A19 1.89972 -0.00034 -0.00022 -0.00073 -0.00095 1.89878 A20 1.88650 -0.00013 0.00007 0.00036 0.00042 1.88693 A21 2.01569 0.00068 -0.00001 -0.00145 -0.00147 2.01422 A22 1.86515 0.00010 0.00006 0.00074 0.00081 1.86596 A23 1.89011 -0.00010 0.00030 0.00102 0.00132 1.89142 A24 1.90115 -0.00024 -0.00019 0.00022 0.00003 1.90118 A25 1.89048 -0.00003 0.00011 0.00065 0.00076 1.89124 A26 1.91985 -0.00004 -0.00032 -0.00095 -0.00127 1.91858 A27 1.97337 0.00011 0.00009 -0.00040 -0.00031 1.97307 A28 1.86224 0.00004 0.00009 0.00066 0.00075 1.86300 A29 1.89570 -0.00011 0.00001 -0.00021 -0.00020 1.89550 A30 1.91848 0.00002 0.00003 0.00032 0.00036 1.91884 A31 1.93267 0.00001 0.00000 0.00003 0.00003 1.93270 A32 1.94615 -0.00013 0.00005 -0.00063 -0.00058 1.94557 A33 1.92541 0.00008 0.00011 0.00013 0.00024 1.92565 A34 1.88394 0.00003 -0.00012 0.00009 -0.00003 1.88391 A35 1.88618 -0.00003 -0.00003 0.00017 0.00014 1.88632 A36 1.88761 0.00005 -0.00001 0.00024 0.00023 1.88783 D1 0.35539 0.00002 0.00039 -0.00585 -0.00546 0.34993 D2 -1.67045 0.00012 0.00050 -0.00704 -0.00654 -1.67698 D3 2.44778 -0.00011 0.00037 -0.00641 -0.00603 2.44175 D4 -1.67700 0.00006 0.00034 -0.00571 -0.00537 -1.68237 D5 2.58035 0.00016 0.00044 -0.00690 -0.00645 2.57390 D6 0.41540 -0.00007 0.00032 -0.00627 -0.00595 0.40945 D7 2.46173 -0.00005 0.00015 -0.00569 -0.00554 2.45619 D8 0.43589 0.00005 0.00026 -0.00687 -0.00662 0.42927 D9 -1.72906 -0.00019 0.00013 -0.00625 -0.00611 -1.73518 D10 1.07612 -0.00004 -0.00075 -0.00736 -0.00810 1.06801 D11 -3.11162 0.00001 -0.00063 -0.00789 -0.00852 -3.12014 D12 -1.00850 -0.00007 -0.00084 -0.00802 -0.00886 -1.01735 D13 3.09829 -0.00004 -0.00056 -0.00622 -0.00677 3.09151 D14 -1.08945 0.00001 -0.00044 -0.00675 -0.00719 -1.09664 D15 1.01367 -0.00006 -0.00065 -0.00688 -0.00753 1.00615 D16 -1.04109 0.00006 -0.00046 -0.00653 -0.00700 -1.04809 D17 1.05436 0.00011 -0.00034 -0.00707 -0.00742 1.04694 D18 -3.12571 0.00004 -0.00056 -0.00719 -0.00775 -3.13346 D19 -3.02934 0.00024 -0.00079 0.00566 0.00487 -3.02447 D20 -1.00963 0.00011 -0.00079 0.00634 0.00555 -1.00408 D21 1.12422 0.00016 -0.00099 0.00590 0.00490 1.12912 D22 -0.92255 0.00012 -0.00103 0.00556 0.00454 -0.91801 D23 1.09716 -0.00001 -0.00103 0.00625 0.00522 1.10238 D24 -3.05218 0.00004 -0.00124 0.00581 0.00457 -3.04761 D25 1.09236 0.00007 -0.00078 0.00634 0.00557 1.09792 D26 3.11207 -0.00006 -0.00078 0.00703 0.00625 3.11831 D27 -1.03727 -0.00001 -0.00098 0.00659 0.00560 -1.03167 D28 -3.02473 -0.00004 0.00069 0.00240 0.00309 -3.02164 D29 -0.99545 -0.00002 0.00068 0.00304 0.00372 -0.99173 D30 1.15661 0.00005 0.00055 0.00247 0.00302 1.15963 D31 1.12369 0.00001 0.00075 0.00357 0.00433 1.12802 D32 -3.13022 0.00003 0.00075 0.00421 0.00496 -3.12526 D33 -0.97816 0.00010 0.00061 0.00364 0.00425 -0.97391 D34 -0.89872 0.00008 0.00062 0.00202 0.00264 -0.89607 D35 1.13056 0.00009 0.00061 0.00266 0.00328 1.13383 D36 -3.00057 0.00016 0.00048 0.00209 0.00257 -2.99800 D37 3.07555 0.00001 0.00151 0.00260 0.00412 3.07967 D38 -1.10955 -0.00003 0.00139 0.00231 0.00371 -1.10584 D39 0.98828 -0.00001 0.00148 0.00229 0.00377 0.99205 D40 0.97668 0.00005 0.00131 0.00218 0.00350 0.98018 D41 3.07476 0.00000 0.00119 0.00189 0.00308 3.07785 D42 -1.11060 0.00003 0.00128 0.00187 0.00315 -1.10745 D43 -1.05482 0.00005 0.00118 0.00133 0.00251 -1.05231 D44 1.04327 0.00001 0.00106 0.00104 0.00210 1.04537 D45 3.14109 0.00003 0.00114 0.00102 0.00217 -3.13993 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.022758 0.001800 NO RMS Displacement 0.005851 0.001200 NO Predicted change in Energy=-2.650373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333334 1.231517 -2.307431 2 1 0 -1.649393 0.205053 -2.460431 3 1 0 -2.231414 1.809054 -2.112673 4 6 0 -0.653736 1.752381 -3.603323 5 1 0 -0.963621 1.129168 -4.436532 6 1 0 0.422123 1.643178 -3.520786 7 6 0 -0.414273 1.270279 -1.067558 8 1 0 0.463726 0.654413 -1.232764 9 1 0 -0.082415 2.277551 -0.850947 10 1 0 -0.931438 0.889792 -0.192872 11 6 0 -1.012583 3.211739 -3.961395 12 1 0 -0.591383 3.446985 -4.935360 13 1 0 -2.092478 3.279747 -4.059286 14 6 0 -0.533342 4.277273 -2.954269 15 1 0 -0.947290 5.237089 -3.248847 16 1 0 -0.926420 4.057031 -1.968395 17 6 0 1.001792 4.401937 -2.892367 18 1 0 1.295429 5.201868 -2.220945 19 1 0 1.460101 3.485860 -2.540436 20 1 0 1.402061 4.624196 -3.876381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084865 0.000000 3 H 1.085369 1.741408 0.000000 4 C 1.553219 2.166048 2.171249 0.000000 5 H 2.163385 2.286755 2.733106 1.085661 0.000000 6 H 2.173321 2.735642 3.008581 1.084532 1.738701 7 C 1.543846 2.144836 2.164380 2.592271 3.416384 8 H 2.171955 2.484827 3.061244 2.841445 3.539328 9 H 2.186397 3.056323 2.535673 2.859683 3.866746 10 H 2.179371 2.475106 2.494116 3.528790 4.250528 11 C 2.599953 3.420319 2.621231 1.544899 2.136645 12 H 3.516362 4.213643 3.652408 2.156361 2.399930 13 H 2.800096 3.493767 2.443674 2.147261 2.457971 14 C 3.214811 4.251167 3.111887 2.609760 3.506110 15 H 4.132783 5.141589 3.832922 3.514971 4.276199 16 H 2.874726 3.950003 2.603310 2.838795 3.829551 17 C 3.980770 4.982890 4.217178 3.204119 4.118047 18 H 4.762516 5.804955 4.895052 4.196329 5.157424 19 H 3.597171 4.520957 4.077002 2.933085 3.876030 20 H 4.631875 5.553838 4.923194 3.542342 4.257398 6 7 8 9 10 6 H 0.000000 7 C 2.618576 0.000000 8 H 2.492877 1.085112 0.000000 9 H 2.790167 1.082427 1.754603 0.000000 10 H 3.670794 1.085037 1.755922 1.754930 0.000000 11 C 2.170922 3.535751 4.020552 3.378285 4.427165 12 H 2.506379 4.441769 4.756147 4.278908 5.398710 13 H 3.048206 3.975521 4.627720 3.916400 4.691381 14 C 2.858725 3.551882 4.133139 2.937036 4.388487 15 H 3.855573 4.558258 5.201585 3.905995 5.313966 16 H 3.170989 2.973178 3.748529 2.264416 3.630965 17 C 2.888197 3.891331 4.133732 3.139413 4.833200 18 H 3.887998 4.439682 4.727323 3.510979 5.259850 19 H 2.331087 3.254451 3.274121 2.587226 4.239114 20 H 3.158037 4.736805 4.860902 4.106539 5.741014 11 12 13 14 15 11 C 0.000000 12 H 1.086903 0.000000 13 H 1.086454 1.746070 0.000000 14 C 1.542510 2.148830 2.155697 0.000000 15 H 2.148030 2.485049 2.408206 1.085992 0.000000 16 H 2.166562 3.047505 2.517079 1.083958 1.741416 17 C 2.572373 2.761153 3.492209 1.541431 2.150228 18 H 3.509516 3.742690 4.307199 2.176475 2.467310 19 H 2.865036 3.153690 3.869135 2.184354 3.060095 20 H 2.798708 2.545797 3.748707 2.171734 2.507765 16 17 18 19 20 16 H 0.000000 17 C 2.165800 0.000000 18 H 2.512180 1.084860 0.000000 19 H 2.519713 1.083097 1.753246 0.000000 20 H 3.063317 1.085310 1.756572 1.756111 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.719371 0.337026 0.219921 2 1 0 -2.658693 0.800083 -0.063247 3 1 0 -1.553921 0.579965 1.264734 4 6 0 -0.575516 0.941485 -0.639563 5 1 0 -0.905485 1.894170 -1.042270 6 1 0 -0.379599 0.298781 -1.490890 7 6 0 -1.871530 -1.191156 0.061905 8 1 0 -2.087671 -1.441141 -0.971660 9 1 0 -0.968017 -1.711974 0.351842 10 1 0 -2.686523 -1.562344 0.674531 11 6 0 0.731998 1.199830 0.141705 12 1 0 1.427628 1.728363 -0.504908 13 1 0 0.504407 1.863904 0.970915 14 6 0 1.436462 -0.059134 0.687672 15 1 0 2.265062 0.257172 1.314370 16 1 0 0.758006 -0.615303 1.324334 17 6 0 1.983171 -0.975144 -0.425002 18 1 0 2.523732 -1.814497 -0.000503 19 1 0 1.184928 -1.369843 -1.041540 20 1 0 2.664862 -0.424779 -1.065543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6225561 2.1679581 1.7527212 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0197471742 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063506934 A.U. after 7 cycles Convg = 0.5449D-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 0.000129820 -0.000007901 0.000327250 2 1 0.000043364 -0.000095407 0.000097399 3 1 -0.000082911 -0.000036305 0.000005791 4 6 0.000064394 -0.000058895 0.000003575 5 1 -0.000025725 0.000030991 0.000017652 6 1 -0.000023428 -0.000152062 -0.000052847 7 6 -0.000064080 -0.000205331 -0.000199661 8 1 -0.000023907 0.000012373 0.000037125 9 1 -0.000102071 -0.000017202 -0.000009239 10 1 -0.000015390 -0.000004065 -0.000089575 11 6 0.000136580 0.000081457 -0.000097916 12 1 -0.000046815 -0.000035068 -0.000006660 13 1 -0.000019124 0.000089108 -0.000032394 14 6 -0.000100568 0.000177422 0.000145675 15 1 -0.000003887 -0.000067949 -0.000018907 16 1 0.000134473 0.000135717 -0.000099036 17 6 0.000111794 0.000124117 -0.000092376 18 1 -0.000017861 -0.000065552 -0.000025884 19 1 -0.000061009 0.000073266 0.000000994 20 1 -0.000033649 0.000021285 0.000089034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327250 RMS 0.000092932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000809533 RMS 0.000156235 Search for a local minimum. Step number 30 out of a maximum of 110 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 25 26 27 28 29 30 DE= -2.63D-06 DEPred=-2.65D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 3.66D-02 DXNew= 2.1794D+00 1.0974D-01 Trust test= 9.93D-01 RLast= 3.66D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00152 0.00214 0.00264 0.00455 0.01032 Eigenvalues --- 0.03447 0.03940 0.04369 0.04668 0.04735 Eigenvalues --- 0.05408 0.05569 0.05953 0.07021 0.07055 Eigenvalues --- 0.07150 0.07218 0.08597 0.08802 0.09134 Eigenvalues --- 0.09715 0.12333 0.12511 0.13099 0.13664 Eigenvalues --- 0.15875 0.16060 0.16186 0.16356 0.16482 Eigenvalues --- 0.17113 0.21416 0.22244 0.23034 0.26006 Eigenvalues --- 0.28721 0.30537 0.36149 0.36829 0.36943 Eigenvalues --- 0.37087 0.37166 0.37228 0.37233 0.37249 Eigenvalues --- 0.37327 0.37378 0.37596 0.37690 0.38013 Eigenvalues --- 0.38336 0.40988 0.48334 4.93021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.32595376D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89194 0.20046 -0.04932 -0.08196 0.03888 Iteration 1 RMS(Cart)= 0.00109451 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05010 0.00006 0.00000 0.00009 0.00008 2.05018 R2 2.05105 0.00005 0.00002 0.00002 0.00004 2.05109 R3 2.93516 0.00031 0.00003 0.00002 0.00005 2.93521 R4 2.91745 -0.00034 0.00004 -0.00043 -0.00040 2.91705 R5 2.05160 -0.00002 -0.00003 0.00007 0.00004 2.05164 R6 2.04947 -0.00001 0.00000 0.00000 0.00000 2.04947 R7 2.91944 0.00051 0.00025 -0.00002 0.00023 2.91967 R8 2.05056 -0.00003 -0.00003 -0.00010 -0.00013 2.05044 R9 2.04549 -0.00005 0.00010 0.00012 0.00022 2.04571 R10 2.05042 -0.00006 -0.00001 0.00006 0.00005 2.05047 R11 2.05395 -0.00002 -0.00001 0.00000 -0.00001 2.05393 R12 2.05310 0.00003 -0.00003 0.00005 0.00002 2.05312 R13 2.91492 0.00028 0.00016 0.00004 0.00020 2.91513 R14 2.05223 -0.00005 -0.00002 0.00000 -0.00002 2.05220 R15 2.04838 -0.00017 -0.00004 0.00017 0.00012 2.04851 R16 2.91288 0.00001 0.00004 0.00026 0.00030 2.91319 R17 2.05009 -0.00007 -0.00002 0.00005 0.00003 2.05012 R18 2.04676 -0.00009 -0.00003 0.00009 0.00007 2.04682 R19 2.05094 -0.00009 0.00002 -0.00005 -0.00003 2.05091 A1 1.86263 0.00003 0.00005 -0.00008 -0.00004 1.86260 A2 1.90403 -0.00003 0.00003 0.00007 0.00010 1.90413 A3 1.88646 -0.00018 -0.00008 0.00004 -0.00005 1.88642 A4 1.91061 -0.00004 0.00004 -0.00011 -0.00007 1.91054 A5 1.91252 -0.00003 0.00007 0.00037 0.00045 1.91297 A6 1.98358 0.00023 -0.00011 -0.00027 -0.00038 1.98321 A7 1.89962 -0.00023 -0.00027 0.00012 -0.00016 1.89946 A8 1.91429 -0.00016 -0.00009 -0.00006 -0.00015 1.91414 A9 1.99163 0.00060 0.00012 -0.00008 0.00004 1.99167 A10 1.85851 0.00006 -0.00001 -0.00004 -0.00004 1.85847 A11 1.87347 -0.00022 0.00016 -0.00013 0.00004 1.87351 A12 1.92109 -0.00009 0.00008 0.00019 0.00027 1.92136 A13 1.92321 0.00008 0.00024 0.00002 0.00027 1.92347 A14 1.94614 -0.00007 -0.00019 0.00010 -0.00009 1.94605 A15 1.93357 -0.00010 -0.00021 0.00018 -0.00003 1.93354 A16 1.88657 0.00003 0.00007 -0.00019 -0.00012 1.88645 A17 1.88532 0.00001 0.00002 -0.00007 -0.00005 1.88527 A18 1.88718 0.00005 0.00007 -0.00005 0.00002 1.88720 A19 1.89878 -0.00023 -0.00008 -0.00009 -0.00017 1.89861 A20 1.88693 -0.00022 0.00002 -0.00021 -0.00019 1.88674 A21 2.01422 0.00081 0.00010 0.00048 0.00058 2.01480 A22 1.86596 0.00009 -0.00003 0.00000 -0.00003 1.86593 A23 1.89142 -0.00025 0.00013 0.00000 0.00014 1.89156 A24 1.90118 -0.00024 -0.00016 -0.00021 -0.00037 1.90080 A25 1.89124 -0.00010 0.00003 -0.00006 -0.00002 1.89122 A26 1.91858 0.00006 -0.00013 -0.00006 -0.00019 1.91839 A27 1.97307 0.00016 0.00011 0.00003 0.00013 1.97320 A28 1.86300 0.00002 0.00001 0.00010 0.00011 1.86310 A29 1.89550 -0.00006 0.00002 -0.00009 -0.00007 1.89543 A30 1.91884 -0.00008 -0.00005 0.00009 0.00004 1.91888 A31 1.93270 0.00000 -0.00001 -0.00007 -0.00007 1.93262 A32 1.94557 -0.00003 0.00009 -0.00005 0.00004 1.94561 A33 1.92565 0.00002 0.00008 -0.00023 -0.00015 1.92550 A34 1.88391 0.00000 -0.00011 0.00004 -0.00007 1.88384 A35 1.88632 -0.00001 -0.00003 0.00017 0.00014 1.88646 A36 1.88783 0.00003 -0.00003 0.00014 0.00011 1.88795 D1 0.34993 0.00000 0.00036 0.00038 0.00074 0.35067 D2 -1.67698 0.00015 0.00058 0.00039 0.00097 -1.67602 D3 2.44175 -0.00005 0.00046 0.00025 0.00070 2.44245 D4 -1.68237 0.00001 0.00026 0.00050 0.00077 -1.68160 D5 2.57390 0.00015 0.00048 0.00052 0.00099 2.57489 D6 0.40945 -0.00005 0.00036 0.00037 0.00073 0.41018 D7 2.45619 -0.00009 0.00021 0.00030 0.00051 2.45669 D8 0.42927 0.00006 0.00042 0.00031 0.00073 0.43000 D9 -1.73518 -0.00015 0.00030 0.00016 0.00047 -1.73471 D10 1.06801 0.00002 0.00031 0.00158 0.00189 1.06990 D11 -3.12014 0.00007 0.00044 0.00141 0.00185 -3.11829 D12 -1.01735 0.00002 0.00026 0.00154 0.00180 -1.01556 D13 3.09151 -0.00006 0.00036 0.00170 0.00206 3.09357 D14 -1.09664 -0.00001 0.00049 0.00153 0.00202 -1.09462 D15 1.00615 -0.00006 0.00031 0.00166 0.00197 1.00811 D16 -1.04809 0.00003 0.00040 0.00164 0.00204 -1.04605 D17 1.04694 0.00009 0.00053 0.00147 0.00200 1.04894 D18 -3.13346 0.00003 0.00035 0.00160 0.00194 -3.13151 D19 -3.02447 0.00018 -0.00150 0.00053 -0.00098 -3.02544 D20 -1.00408 0.00006 -0.00157 0.00037 -0.00120 -1.00528 D21 1.12912 0.00013 -0.00169 0.00026 -0.00143 1.12769 D22 -0.91801 0.00011 -0.00166 0.00053 -0.00112 -0.91914 D23 1.10238 -0.00002 -0.00172 0.00037 -0.00135 1.10103 D24 -3.04761 0.00005 -0.00184 0.00026 -0.00158 -3.04919 D25 1.09792 0.00002 -0.00154 0.00052 -0.00101 1.09691 D26 3.11831 -0.00011 -0.00160 0.00036 -0.00124 3.11707 D27 -1.03167 -0.00004 -0.00172 0.00025 -0.00147 -1.03314 D28 -3.02164 0.00002 0.00063 -0.00007 0.00057 -3.02107 D29 -0.99173 0.00001 0.00060 -0.00002 0.00058 -0.99115 D30 1.15963 0.00006 0.00051 0.00007 0.00058 1.16021 D31 1.12802 -0.00005 0.00057 -0.00029 0.00028 1.12830 D32 -3.12526 -0.00005 0.00053 -0.00024 0.00029 -3.12497 D33 -0.97391 -0.00001 0.00045 -0.00015 0.00029 -0.97361 D34 -0.89607 0.00011 0.00061 -0.00018 0.00044 -0.89564 D35 1.13383 0.00010 0.00058 -0.00013 0.00045 1.13428 D36 -2.99800 0.00015 0.00049 -0.00004 0.00045 -2.99755 D37 3.07967 -0.00005 0.00147 -0.00012 0.00135 3.08103 D38 -1.10584 -0.00007 0.00139 -0.00014 0.00125 -1.10459 D39 0.99205 -0.00005 0.00147 -0.00015 0.00132 0.99337 D40 0.98018 0.00002 0.00135 0.00000 0.00135 0.98152 D41 3.07785 -0.00001 0.00126 -0.00002 0.00124 3.07909 D42 -1.10745 0.00002 0.00134 -0.00003 0.00131 -1.10614 D43 -1.05231 0.00008 0.00135 -0.00012 0.00123 -1.05108 D44 1.04537 0.00005 0.00126 -0.00014 0.00113 1.04650 D45 -3.13993 0.00008 0.00134 -0.00014 0.00120 -3.13873 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.003673 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-6.097519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333711 1.231670 -2.307063 2 1 0 -1.650196 0.205188 -2.459374 3 1 0 -2.231564 1.809620 -2.112367 4 6 0 -0.654349 1.751706 -3.603443 5 1 0 -0.965392 1.128549 -4.436289 6 1 0 0.421420 1.641234 -3.521438 7 6 0 -0.413834 1.270637 -1.068063 8 1 0 0.464815 0.656048 -1.234137 9 1 0 -0.082996 2.278288 -0.851066 10 1 0 -0.929912 0.888975 -0.193217 11 6 0 -1.012066 3.211439 -3.961647 12 1 0 -0.590263 3.446239 -4.935450 13 1 0 -2.091886 3.279953 -4.060132 14 6 0 -0.533341 4.277279 -2.954434 15 1 0 -0.947223 5.236987 -3.249414 16 1 0 -0.926979 4.057018 -1.968717 17 6 0 1.001898 4.402234 -2.891700 18 1 0 1.294983 5.201478 -2.219195 19 1 0 1.460308 3.485878 -2.540522 20 1 0 1.402400 4.625687 -3.875333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084908 0.000000 3 H 1.085390 1.741436 0.000000 4 C 1.553246 2.166177 2.171236 0.000000 5 H 2.163307 2.286864 2.732702 1.085682 0.000000 6 H 2.173232 2.735288 3.008680 1.084531 1.738690 7 C 1.543636 2.144649 2.164536 2.591799 3.416043 8 H 2.171913 2.485508 3.061449 2.840176 3.538718 9 H 2.186236 3.056226 2.535128 2.859949 3.867085 10 H 2.179183 2.474236 2.494999 3.528439 4.249979 11 C 2.600113 3.420756 2.621470 1.545021 2.136795 12 H 3.516454 4.214122 3.652696 2.156338 2.400327 13 H 2.800633 3.494524 2.444418 2.147235 2.457442 14 C 3.214874 4.251396 3.111652 2.610435 3.506717 15 H 4.132792 5.141725 3.832657 3.515437 4.276478 16 H 2.874457 3.949731 2.602571 2.839211 3.829663 17 C 3.981124 4.983543 4.217141 3.205468 4.119829 18 H 4.762052 5.804712 4.894145 4.197257 5.158832 19 H 3.597569 4.521587 4.077141 2.934097 3.877493 20 H 4.633047 5.555546 4.923817 3.544559 4.260408 6 7 8 9 10 6 H 0.000000 7 C 2.618022 0.000000 8 H 2.490827 1.085045 0.000000 9 H 2.791265 1.082544 1.754566 0.000000 10 H 3.670021 1.085062 1.755856 1.755057 0.000000 11 C 2.171223 3.535169 4.018769 3.377818 4.427375 12 H 2.506187 4.440839 4.753743 4.278273 5.398494 13 H 3.048327 3.975637 4.626861 3.916258 4.692547 14 C 2.860383 3.551418 4.131470 2.936482 4.388871 15 H 3.857022 4.557930 5.200019 3.905491 5.314683 16 H 3.172560 2.972947 3.747438 2.263919 3.631653 17 C 2.890786 3.890610 4.131571 3.138841 4.832876 18 H 3.890282 4.438093 4.724453 3.509365 5.258558 19 H 2.333281 3.253895 3.271939 2.587338 4.238738 20 H 3.161411 4.736647 4.859322 4.106442 5.741139 11 12 13 14 15 11 C 0.000000 12 H 1.086895 0.000000 13 H 1.086464 1.746054 0.000000 14 C 1.542619 2.149021 2.155526 0.000000 15 H 2.148099 2.485340 2.407800 1.085980 0.000000 16 H 2.166568 3.047611 2.516914 1.084022 1.741529 17 C 2.572709 2.761488 3.492313 1.541592 2.150313 18 H 3.509825 3.743402 4.307226 2.176577 2.467813 19 H 2.864882 3.153109 3.869070 2.184553 3.060248 20 H 2.799499 2.546693 3.749024 2.171758 2.507227 16 17 18 19 20 16 H 0.000000 17 C 2.166019 0.000000 18 H 2.511901 1.084875 0.000000 19 H 2.520377 1.083131 1.753245 0.000000 20 H 3.063426 1.085296 1.756664 1.756200 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.719588 0.336248 0.220584 2 1 0 -2.659500 0.798643 -0.061872 3 1 0 -1.553711 0.579045 1.265384 4 6 0 -0.576629 0.941853 -0.639334 5 1 0 -0.907414 1.894770 -1.040875 6 1 0 -0.381467 0.299964 -1.491447 7 6 0 -1.870432 -1.191747 0.061558 8 1 0 -2.084903 -1.441597 -0.972319 9 1 0 -0.966823 -1.712058 0.352540 10 1 0 -2.686014 -1.563822 0.672904 11 6 0 0.731552 1.200066 0.141101 12 1 0 1.426674 1.728507 -0.506122 13 1 0 0.504452 1.864369 0.970277 14 6 0 1.436605 -0.058502 0.687523 15 1 0 2.265200 0.258386 1.313914 16 1 0 0.758271 -0.614527 1.324551 17 6 0 1.983566 -0.975023 -0.424829 18 1 0 2.523299 -1.814674 0.000175 19 1 0 1.185500 -1.369378 -1.041876 20 1 0 2.665988 -0.424993 -1.064857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6216679 2.1681622 1.7526249 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0125258569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063507766 A.U. after 7 cycles Convg = 0.2822D-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 0.000127605 -0.000043358 0.000216030 2 1 0.000053709 -0.000068652 0.000073069 3 1 -0.000058218 -0.000044965 0.000041797 4 6 0.000030009 -0.000039769 0.000030815 5 1 -0.000019115 0.000069106 0.000005096 6 1 -0.000014370 -0.000118247 -0.000056341 7 6 -0.000080239 -0.000074184 -0.000041051 8 1 -0.000006274 -0.000029798 0.000008293 9 1 -0.000122185 -0.000096257 -0.000010656 10 1 -0.000001386 0.000016718 -0.000086592 11 6 0.000116603 0.000070937 -0.000107553 12 1 -0.000043533 -0.000016693 -0.000006649 13 1 -0.000017907 0.000078278 -0.000044446 14 6 -0.000024387 0.000072353 0.000180187 15 1 -0.000010465 -0.000070809 -0.000016994 16 1 0.000158356 0.000162813 -0.000138196 17 6 0.000028302 0.000095465 -0.000074530 18 1 -0.000017813 -0.000063207 -0.000046985 19 1 -0.000080885 0.000081526 -0.000017071 20 1 -0.000017807 0.000018741 0.000091776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216030 RMS 0.000077178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000679876 RMS 0.000145047 Search for a local minimum. Step number 31 out of a maximum of 110 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 25 26 27 28 29 30 31 DE= -8.31D-07 DEPred=-6.10D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.50D-03 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00158 0.00221 0.00265 0.00457 0.00998 Eigenvalues --- 0.03426 0.03951 0.04385 0.04672 0.04737 Eigenvalues --- 0.05426 0.05545 0.05941 0.06971 0.07051 Eigenvalues --- 0.07150 0.07217 0.08640 0.08857 0.09139 Eigenvalues --- 0.09785 0.12310 0.12583 0.13081 0.13797 Eigenvalues --- 0.15570 0.16074 0.16175 0.16371 0.16498 Eigenvalues --- 0.17072 0.21563 0.22067 0.23553 0.25669 Eigenvalues --- 0.28845 0.31530 0.35075 0.36259 0.36882 Eigenvalues --- 0.37086 0.37159 0.37228 0.37233 0.37250 Eigenvalues --- 0.37362 0.37378 0.37418 0.37658 0.37846 Eigenvalues --- 0.38347 0.40259 0.43915 3.19028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.38198960D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95007 -0.87468 -0.10618 0.02361 0.00717 Iteration 1 RMS(Cart)= 0.00148400 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05018 0.00004 0.00007 -0.00001 0.00007 2.05025 R2 2.05109 0.00003 0.00004 0.00003 0.00007 2.05116 R3 2.93521 0.00032 0.00001 0.00013 0.00014 2.93535 R4 2.91705 -0.00023 -0.00044 -0.00022 -0.00066 2.91639 R5 2.05164 -0.00004 0.00003 -0.00002 0.00001 2.05165 R6 2.04947 -0.00001 0.00000 0.00002 0.00002 2.04948 R7 2.91967 0.00043 0.00020 0.00003 0.00023 2.91990 R8 2.05044 0.00001 -0.00014 0.00006 -0.00008 2.05035 R9 2.04571 -0.00013 0.00021 -0.00002 0.00019 2.04590 R10 2.05047 -0.00008 0.00005 -0.00002 0.00003 2.05050 R11 2.05393 -0.00001 -0.00003 0.00001 -0.00002 2.05392 R12 2.05312 0.00003 0.00001 0.00001 0.00002 2.05314 R13 2.91513 0.00020 0.00021 0.00000 0.00021 2.91534 R14 2.05220 -0.00005 -0.00004 -0.00003 -0.00007 2.05213 R15 2.04851 -0.00022 0.00015 -0.00013 0.00002 2.04853 R16 2.91319 -0.00008 0.00028 0.00040 0.00068 2.91387 R17 2.05012 -0.00008 0.00004 -0.00005 -0.00002 2.05010 R18 2.04682 -0.00011 0.00008 -0.00005 0.00003 2.04685 R19 2.05091 -0.00009 -0.00003 -0.00004 -0.00006 2.05085 A1 1.86260 0.00005 -0.00002 -0.00002 -0.00004 1.86256 A2 1.90413 -0.00008 -0.00001 -0.00010 -0.00011 1.90402 A3 1.88642 -0.00018 -0.00004 -0.00006 -0.00010 1.88632 A4 1.91054 -0.00004 -0.00009 -0.00004 -0.00013 1.91041 A5 1.91297 -0.00010 0.00053 -0.00005 0.00048 1.91345 A6 1.98321 0.00033 -0.00035 0.00025 -0.00010 1.98311 A7 1.89946 -0.00022 -0.00014 -0.00013 -0.00027 1.89919 A8 1.91414 -0.00015 -0.00016 0.00002 -0.00014 1.91400 A9 1.99167 0.00062 -0.00004 0.00028 0.00024 1.99191 A10 1.85847 0.00007 0.00002 -0.00005 -0.00003 1.85843 A11 1.87351 -0.00025 0.00001 -0.00016 -0.00015 1.87336 A12 1.92136 -0.00011 0.00031 0.00002 0.00032 1.92168 A13 1.92347 0.00003 0.00027 0.00011 0.00038 1.92385 A14 1.94605 -0.00004 -0.00002 0.00000 -0.00003 1.94602 A15 1.93354 -0.00007 -0.00003 0.00003 -0.00001 1.93353 A16 1.88645 0.00005 -0.00016 -0.00003 -0.00019 1.88626 A17 1.88527 0.00001 -0.00005 -0.00003 -0.00008 1.88520 A18 1.88720 0.00003 -0.00001 -0.00008 -0.00010 1.88710 A19 1.89861 -0.00018 -0.00023 0.00000 -0.00022 1.89839 A20 1.88674 -0.00019 -0.00016 0.00007 -0.00009 1.88665 A21 2.01480 0.00068 0.00050 0.00004 0.00054 2.01534 A22 1.86593 0.00007 0.00003 -0.00010 -0.00007 1.86586 A23 1.89156 -0.00024 0.00021 -0.00005 0.00016 1.89172 A24 1.90080 -0.00018 -0.00037 0.00002 -0.00036 1.90045 A25 1.89122 -0.00009 0.00002 -0.00006 -0.00004 1.89118 A26 1.91839 0.00009 -0.00029 0.00016 -0.00013 1.91826 A27 1.97320 0.00010 0.00010 -0.00001 0.00009 1.97329 A28 1.86310 0.00000 0.00015 0.00001 0.00016 1.86327 A29 1.89543 -0.00003 -0.00008 0.00002 -0.00005 1.89538 A30 1.91888 -0.00008 0.00010 -0.00013 -0.00002 1.91886 A31 1.93262 0.00000 -0.00007 -0.00002 -0.00009 1.93254 A32 1.94561 -0.00006 0.00002 -0.00010 -0.00008 1.94553 A33 1.92550 0.00004 -0.00013 0.00008 -0.00006 1.92544 A34 1.88384 0.00001 -0.00006 0.00002 -0.00004 1.88381 A35 1.88646 -0.00002 0.00014 0.00000 0.00014 1.88660 A36 1.88795 0.00002 0.00011 0.00002 0.00013 1.88808 D1 0.35067 0.00001 0.00118 0.00141 0.00260 0.35327 D2 -1.67602 0.00012 0.00133 0.00154 0.00287 -1.67315 D3 2.44245 -0.00006 0.00108 0.00130 0.00237 2.44483 D4 -1.68160 0.00001 0.00126 0.00152 0.00278 -1.67882 D5 2.57489 0.00013 0.00140 0.00165 0.00305 2.57795 D6 0.41018 -0.00006 0.00116 0.00140 0.00256 0.41274 D7 2.45669 -0.00006 0.00090 0.00143 0.00233 2.45902 D8 0.43000 0.00006 0.00104 0.00156 0.00260 0.43260 D9 -1.73471 -0.00013 0.00079 0.00131 0.00210 -1.73261 D10 1.06990 0.00002 0.00109 0.00060 0.00169 1.07159 D11 -3.11829 0.00007 0.00105 0.00064 0.00169 -3.11660 D12 -1.01556 0.00003 0.00100 0.00055 0.00155 -1.01401 D13 3.09357 -0.00008 0.00133 0.00052 0.00184 3.09542 D14 -1.09462 -0.00002 0.00129 0.00056 0.00185 -1.09277 D15 1.00811 -0.00007 0.00124 0.00047 0.00170 1.00982 D16 -1.04605 0.00003 0.00135 0.00061 0.00196 -1.04409 D17 1.04894 0.00008 0.00132 0.00065 0.00196 1.05091 D18 -3.13151 0.00004 0.00126 0.00056 0.00182 -3.12969 D19 -3.02544 0.00017 -0.00017 0.00049 0.00033 -3.02512 D20 -1.00528 0.00006 -0.00034 0.00042 0.00008 -1.00520 D21 1.12769 0.00014 -0.00061 0.00052 -0.00009 1.12760 D22 -0.91914 0.00011 -0.00036 0.00039 0.00003 -0.91910 D23 1.10103 0.00000 -0.00053 0.00031 -0.00022 1.10081 D24 -3.04919 0.00008 -0.00080 0.00042 -0.00038 -3.04957 D25 1.09691 0.00000 -0.00017 0.00024 0.00008 1.09699 D26 3.11707 -0.00011 -0.00034 0.00017 -0.00017 3.11690 D27 -1.03314 -0.00003 -0.00061 0.00027 -0.00034 -1.03348 D28 -3.02107 0.00001 0.00032 -0.00025 0.00008 -3.02099 D29 -0.99115 0.00001 0.00035 -0.00017 0.00018 -0.99097 D30 1.16021 0.00005 0.00034 -0.00023 0.00011 1.16032 D31 1.12830 -0.00004 0.00012 -0.00024 -0.00013 1.12817 D32 -3.12497 -0.00004 0.00014 -0.00017 -0.00003 -3.12500 D33 -0.97361 -0.00001 0.00013 -0.00022 -0.00009 -0.97371 D34 -0.89564 0.00010 0.00017 -0.00011 0.00006 -0.89558 D35 1.13428 0.00010 0.00020 -0.00004 0.00016 1.13444 D36 -2.99755 0.00014 0.00019 -0.00009 0.00009 -2.99745 D37 3.08103 -0.00005 0.00123 -0.00072 0.00052 3.08154 D38 -1.10459 -0.00007 0.00112 -0.00076 0.00036 -1.10423 D39 0.99337 -0.00006 0.00119 -0.00076 0.00044 0.99380 D40 0.98152 0.00002 0.00120 -0.00065 0.00055 0.98207 D41 3.07909 0.00000 0.00109 -0.00070 0.00039 3.07948 D42 -1.10614 0.00002 0.00115 -0.00069 0.00046 -1.10567 D43 -1.05108 0.00008 0.00101 -0.00061 0.00039 -1.05068 D44 1.04650 0.00006 0.00090 -0.00066 0.00024 1.04673 D45 -3.13873 0.00007 0.00096 -0.00065 0.00031 -3.13842 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.007213 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-6.996543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333879 1.230811 -2.307149 2 1 0 -1.648616 0.203713 -2.459174 3 1 0 -2.232842 1.807382 -2.113282 4 6 0 -0.654855 1.751319 -3.603608 5 1 0 -0.966830 1.128697 -4.436513 6 1 0 0.420869 1.639890 -3.522193 7 6 0 -0.414489 1.271581 -1.068280 8 1 0 0.466113 0.659865 -1.234324 9 1 0 -0.086674 2.280156 -0.850480 10 1 0 -0.929598 0.887847 -0.193750 11 6 0 -1.012008 3.211467 -3.961208 12 1 0 -0.590629 3.446066 -4.935232 13 1 0 -2.091851 3.280470 -4.059188 14 6 0 -0.532806 4.277383 -2.954131 15 1 0 -0.946628 5.237081 -3.249087 16 1 0 -0.926193 4.057077 -1.968310 17 6 0 1.002813 4.402275 -2.891757 18 1 0 1.296026 5.201210 -2.218956 19 1 0 1.461203 3.485745 -2.540968 20 1 0 1.402987 4.626073 -3.875410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084943 0.000000 3 H 1.085428 1.741470 0.000000 4 C 1.553321 2.166189 2.171234 0.000000 5 H 2.163180 2.286985 2.731447 1.085688 0.000000 6 H 2.173205 2.734115 3.009197 1.084540 1.738681 7 C 1.543288 2.144295 2.164607 2.591488 3.416211 8 H 2.171843 2.486044 3.061654 2.839251 3.539371 9 H 2.185985 3.056007 2.534605 2.860456 3.867838 10 H 2.178881 2.473292 2.495715 3.528200 4.249757 11 C 2.600483 3.421690 2.622350 1.545144 2.136793 12 H 3.516618 4.214624 3.653157 2.156274 2.400093 13 H 2.800941 3.496132 2.444671 2.147281 2.457269 14 C 3.215883 4.252623 3.114170 2.611075 3.507143 15 H 4.133692 5.143106 3.835001 3.515871 4.276588 16 H 2.875553 3.951109 2.605662 2.839779 3.830025 17 C 3.982472 4.984489 4.220066 3.206581 4.120932 18 H 4.763218 5.805480 4.897157 4.198208 5.159791 19 H 3.598873 4.522101 4.079925 2.935156 3.878674 20 H 4.634402 5.556552 4.926394 3.545815 4.261749 6 7 8 9 10 6 H 0.000000 7 C 2.618237 0.000000 8 H 2.489346 1.085001 0.000000 9 H 2.793849 1.082646 1.754495 0.000000 10 H 3.669859 1.085077 1.755784 1.755089 0.000000 11 C 2.171572 3.534009 4.016393 3.376420 4.427159 12 H 2.506408 4.439902 4.751457 4.277677 5.398244 13 H 3.048545 3.974256 4.624999 3.913716 4.692237 14 C 2.861566 3.550391 4.128197 2.934842 4.389316 15 H 3.858032 4.556783 5.196730 3.903362 5.315186 16 H 3.173629 2.971680 3.744102 2.260926 3.632230 17 C 2.892555 3.890380 4.128046 3.139615 4.833700 18 H 3.891956 4.437556 4.720389 3.509579 5.259274 19 H 2.335011 3.254159 3.268504 2.589810 4.239626 20 H 3.163321 4.736645 4.856322 4.107628 5.741942 11 12 13 14 15 11 C 0.000000 12 H 1.086885 0.000000 13 H 1.086473 1.746007 0.000000 14 C 1.542730 2.149231 2.155367 0.000000 15 H 2.148139 2.485469 2.407514 1.085941 0.000000 16 H 2.166579 3.047715 2.516674 1.084035 1.741612 17 C 2.573180 2.762098 3.492605 1.541952 2.150559 18 H 3.510205 3.744082 4.307367 2.176825 2.468188 19 H 2.865150 3.153426 3.869280 2.184827 3.060435 20 H 2.800120 2.547576 3.749442 2.172011 2.507250 16 17 18 19 20 16 H 0.000000 17 C 2.166329 0.000000 18 H 2.511995 1.084865 0.000000 19 H 2.520718 1.083145 1.753225 0.000000 20 H 3.063636 1.085263 1.756719 1.756267 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.720622 0.335381 0.219969 2 1 0 -2.660905 0.796087 -0.064142 3 1 0 -1.556377 0.579643 1.264725 4 6 0 -0.577539 0.942060 -0.639163 5 1 0 -0.908665 1.895291 -1.039694 6 1 0 -0.382390 0.301089 -1.491982 7 6 0 -1.868915 -1.192603 0.061818 8 1 0 -2.079889 -1.443998 -0.972357 9 1 0 -0.965416 -1.711489 0.356044 10 1 0 -2.685793 -1.565263 0.671101 11 6 0 0.730605 1.200167 0.141611 12 1 0 1.425292 1.729620 -0.505236 13 1 0 0.503109 1.863714 0.971293 14 6 0 1.436645 -0.058170 0.687606 15 1 0 2.264887 0.259131 1.314186 16 1 0 0.758543 -0.614963 1.324229 17 6 0 1.984664 -0.974061 -0.425244 18 1 0 2.524524 -1.813675 -0.000354 19 1 0 1.186984 -1.368504 -1.042759 20 1 0 2.667068 -0.423334 -1.064635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6213360 2.1678882 1.7524231 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.9995491970 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063508857 A.U. after 7 cycles Convg = 0.3119D-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 0.000087188 -0.000063941 0.000027697 2 1 0.000053385 -0.000050572 0.000049744 3 1 -0.000026120 -0.000053513 0.000073381 4 6 -0.000017112 -0.000031212 0.000068012 5 1 -0.000015435 0.000081831 -0.000007888 6 1 -0.000014183 -0.000083719 -0.000059485 7 6 -0.000025489 0.000070540 0.000159897 8 1 -0.000002173 -0.000067673 -0.000024750 9 1 -0.000135987 -0.000170915 -0.000011070 10 1 0.000004822 0.000025790 -0.000082429 11 6 0.000113161 0.000060935 -0.000079989 12 1 -0.000031454 0.000007003 -0.000002134 13 1 -0.000017524 0.000058288 -0.000054775 14 6 0.000152512 -0.000015503 0.000174706 15 1 -0.000018811 -0.000054269 -0.000018373 16 1 0.000169316 0.000188726 -0.000157056 17 6 -0.000155547 0.000050871 -0.000051163 18 1 -0.000018669 -0.000051743 -0.000054176 19 1 -0.000090435 0.000079086 -0.000029454 20 1 -0.000011444 0.000019990 0.000079305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188726 RMS 0.000079516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000616786 RMS 0.000139901 Search for a local minimum. Step number 32 out of a maximum of 110 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 25 26 27 28 29 30 31 32 DE= -1.09D-06 DEPred=-7.00D-07 R= 1.56D+00 SS= 1.41D+00 RLast= 9.70D-03 DXNew= 2.1794D+00 2.9109D-02 Trust test= 1.56D+00 RLast= 9.70D-03 DXMaxT set to 1.30D+00 ITU= 1 0 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00142 0.00215 0.00266 0.00459 0.00910 Eigenvalues --- 0.03463 0.03961 0.04366 0.04674 0.04738 Eigenvalues --- 0.05420 0.05510 0.05825 0.07014 0.07053 Eigenvalues --- 0.07150 0.07190 0.08662 0.08867 0.09148 Eigenvalues --- 0.09766 0.12298 0.12582 0.13064 0.13911 Eigenvalues --- 0.15466 0.16074 0.16179 0.16362 0.16508 Eigenvalues --- 0.17197 0.21601 0.22459 0.23805 0.26478 Eigenvalues --- 0.29127 0.32179 0.33207 0.36429 0.36887 Eigenvalues --- 0.37086 0.37162 0.37229 0.37235 0.37251 Eigenvalues --- 0.37348 0.37369 0.37388 0.37648 0.37821 Eigenvalues --- 0.38355 0.39954 0.43340 2.41246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.49082462D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42769 -1.80113 0.36483 0.00671 0.00191 Iteration 1 RMS(Cart)= 0.00250909 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05025 0.00003 0.00007 0.00004 0.00011 2.05035 R2 2.05116 0.00001 0.00009 -0.00001 0.00008 2.05124 R3 2.93535 0.00028 0.00017 -0.00014 0.00004 2.93539 R4 2.91639 -0.00006 -0.00078 -0.00012 -0.00090 2.91550 R5 2.05165 -0.00004 0.00001 0.00004 0.00005 2.05170 R6 2.04948 -0.00001 0.00003 -0.00001 0.00002 2.04951 R7 2.91990 0.00035 0.00024 -0.00004 0.00020 2.92010 R8 2.05035 0.00004 -0.00007 -0.00001 -0.00008 2.05027 R9 2.04590 -0.00020 0.00019 -0.00007 0.00011 2.04602 R10 2.05050 -0.00008 0.00002 0.00000 0.00003 2.05052 R11 2.05392 -0.00001 -0.00002 0.00000 -0.00002 2.05390 R12 2.05314 0.00003 0.00002 0.00002 0.00004 2.05318 R13 2.91534 0.00012 0.00022 -0.00005 0.00017 2.91550 R14 2.05213 -0.00004 -0.00009 0.00002 -0.00007 2.05206 R15 2.04853 -0.00024 -0.00001 0.00000 -0.00002 2.04851 R16 2.91387 -0.00027 0.00085 -0.00019 0.00066 2.91453 R17 2.05010 -0.00008 -0.00004 0.00001 -0.00003 2.05007 R18 2.04685 -0.00011 0.00001 -0.00001 0.00000 2.04684 R19 2.05085 -0.00007 -0.00008 0.00000 -0.00007 2.05078 A1 1.86256 0.00006 -0.00005 -0.00006 -0.00011 1.86244 A2 1.90402 -0.00011 -0.00019 -0.00020 -0.00038 1.90364 A3 1.88632 -0.00018 -0.00013 0.00001 -0.00013 1.88619 A4 1.91041 -0.00004 -0.00016 0.00002 -0.00014 1.91027 A5 1.91345 -0.00015 0.00052 0.00002 0.00053 1.91398 A6 1.98311 0.00040 0.00001 0.00019 0.00020 1.98331 A7 1.89919 -0.00020 -0.00033 -0.00004 -0.00037 1.89882 A8 1.91400 -0.00014 -0.00014 0.00001 -0.00013 1.91387 A9 1.99191 0.00062 0.00033 0.00013 0.00046 1.99238 A10 1.85843 0.00008 -0.00004 -0.00004 -0.00008 1.85835 A11 1.87336 -0.00026 -0.00022 -0.00020 -0.00043 1.87293 A12 1.92168 -0.00013 0.00036 0.00013 0.00049 1.92217 A13 1.92385 -0.00003 0.00043 -0.00011 0.00032 1.92417 A14 1.94602 -0.00001 0.00000 0.00024 0.00024 1.94626 A15 1.93353 -0.00006 0.00000 -0.00007 -0.00007 1.93346 A16 1.88626 0.00006 -0.00021 0.00005 -0.00016 1.88610 A17 1.88520 0.00003 -0.00009 -0.00006 -0.00016 1.88504 A18 1.88710 0.00001 -0.00014 -0.00005 -0.00019 1.88691 A19 1.89839 -0.00015 -0.00024 -0.00016 -0.00040 1.89799 A20 1.88665 -0.00017 -0.00006 -0.00007 -0.00013 1.88652 A21 2.01534 0.00060 0.00056 0.00046 0.00102 2.01636 A22 1.86586 0.00006 -0.00010 -0.00006 -0.00015 1.86571 A23 1.89172 -0.00024 0.00016 -0.00015 0.00002 1.89174 A24 1.90045 -0.00014 -0.00037 -0.00006 -0.00044 1.90001 A25 1.89118 -0.00008 -0.00005 -0.00011 -0.00017 1.89102 A26 1.91826 0.00012 -0.00010 0.00017 0.00007 1.91833 A27 1.97329 0.00006 0.00008 0.00003 0.00011 1.97340 A28 1.86327 -0.00001 0.00018 -0.00002 0.00016 1.86343 A29 1.89538 -0.00001 -0.00005 -0.00009 -0.00014 1.89524 A30 1.91886 -0.00008 -0.00005 0.00001 -0.00004 1.91882 A31 1.93254 0.00001 -0.00010 -0.00007 -0.00017 1.93237 A32 1.94553 -0.00007 -0.00012 -0.00006 -0.00018 1.94535 A33 1.92544 0.00004 -0.00003 -0.00005 -0.00008 1.92537 A34 1.88381 0.00002 -0.00003 0.00006 0.00004 1.88384 A35 1.88660 -0.00002 0.00015 0.00005 0.00019 1.88679 A36 1.88808 0.00002 0.00014 0.00008 0.00022 1.88830 D1 0.35327 0.00000 0.00353 0.00086 0.00438 0.35765 D2 -1.67315 0.00010 0.00384 0.00092 0.00476 -1.66839 D3 2.44483 -0.00007 0.00323 0.00065 0.00388 2.44870 D4 -1.67882 0.00001 0.00378 0.00103 0.00481 -1.67401 D5 2.57795 0.00011 0.00409 0.00109 0.00519 2.58313 D6 0.41274 -0.00006 0.00348 0.00083 0.00431 0.41704 D7 2.45902 -0.00004 0.00323 0.00085 0.00408 2.46310 D8 0.43260 0.00005 0.00354 0.00092 0.00446 0.43706 D9 -1.73261 -0.00012 0.00293 0.00065 0.00358 -1.72903 D10 1.07159 0.00001 0.00178 -0.00018 0.00160 1.07319 D11 -3.11660 0.00007 0.00180 -0.00003 0.00177 -3.11483 D12 -1.01401 0.00003 0.00162 0.00001 0.00163 -1.01238 D13 3.09542 -0.00009 0.00193 -0.00024 0.00168 3.09710 D14 -1.09277 -0.00004 0.00194 -0.00009 0.00185 -1.09092 D15 1.00982 -0.00007 0.00176 -0.00005 0.00172 1.01153 D16 -1.04409 0.00002 0.00210 -0.00006 0.00204 -1.04205 D17 1.05091 0.00008 0.00212 0.00009 0.00221 1.05312 D18 -3.12969 0.00004 0.00194 0.00013 0.00208 -3.12762 D19 -3.02512 0.00015 0.00081 0.00048 0.00129 -3.02383 D20 -1.00520 0.00006 0.00054 0.00029 0.00083 -1.00437 D21 1.12760 0.00015 0.00039 0.00047 0.00086 1.12846 D22 -0.91910 0.00010 0.00045 0.00036 0.00081 -0.91829 D23 1.10081 0.00000 0.00018 0.00018 0.00035 1.10117 D24 -3.04957 0.00010 0.00003 0.00036 0.00038 -3.04919 D25 1.09699 -0.00002 0.00047 0.00027 0.00074 1.09772 D26 3.11690 -0.00012 0.00019 0.00008 0.00028 3.11718 D27 -1.03348 -0.00002 0.00004 0.00026 0.00031 -1.03317 D28 -3.02099 0.00000 -0.00015 -0.00043 -0.00057 -3.02157 D29 -0.99097 0.00001 -0.00002 -0.00042 -0.00044 -0.99141 D30 1.16032 0.00004 -0.00010 -0.00025 -0.00035 1.15997 D31 1.12817 -0.00004 -0.00035 -0.00042 -0.00077 1.12739 D32 -3.12500 -0.00003 -0.00022 -0.00042 -0.00064 -3.12564 D33 -0.97371 -0.00001 -0.00030 -0.00025 -0.00055 -0.97426 D34 -0.89558 0.00009 -0.00013 -0.00024 -0.00037 -0.89595 D35 1.13444 0.00009 0.00001 -0.00024 -0.00023 1.13421 D36 -2.99745 0.00012 -0.00008 -0.00007 -0.00015 -2.99760 D37 3.08154 -0.00006 0.00021 0.00027 0.00048 3.08202 D38 -1.10423 -0.00007 0.00003 0.00026 0.00029 -1.10394 D39 0.99380 -0.00006 0.00011 0.00029 0.00039 0.99420 D40 0.98207 0.00001 0.00026 0.00045 0.00071 0.98277 D41 3.07948 0.00000 0.00008 0.00044 0.00052 3.08000 D42 -1.10567 0.00001 0.00016 0.00047 0.00063 -1.10505 D43 -1.05068 0.00007 0.00009 0.00053 0.00062 -1.05006 D44 1.04673 0.00006 -0.00009 0.00052 0.00043 1.04716 D45 -3.13842 0.00008 -0.00001 0.00054 0.00054 -3.13789 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.011624 0.001800 NO RMS Displacement 0.002509 0.001200 NO Predicted change in Energy=-9.066166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333873 1.229044 -2.307512 2 1 0 -1.645187 0.200862 -2.459666 3 1 0 -2.235010 1.802761 -2.115030 4 6 0 -0.655385 1.750991 -3.603695 5 1 0 -0.968495 1.129489 -4.437046 6 1 0 0.420299 1.638421 -3.523165 7 6 0 -0.416003 1.272748 -1.068207 8 1 0 0.467520 0.665194 -1.233727 9 1 0 -0.092825 2.282558 -0.848904 10 1 0 -0.930209 0.885895 -0.194503 11 6 0 -1.012092 3.211677 -3.959993 12 1 0 -0.591901 3.446094 -4.934564 13 1 0 -2.092035 3.281249 -4.056694 14 6 0 -0.531701 4.277860 -2.953632 15 1 0 -0.945340 5.237514 -3.248853 16 1 0 -0.924388 4.058146 -1.967410 17 6 0 1.004340 4.402437 -2.892417 18 1 0 1.298070 5.201252 -2.219724 19 1 0 1.462609 3.485745 -2.541894 20 1 0 1.403718 4.626172 -3.876364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085000 0.000000 3 H 1.085471 1.741477 0.000000 4 C 1.553340 2.165966 2.171179 0.000000 5 H 2.162944 2.286983 2.729307 1.085714 0.000000 6 H 2.173137 2.732003 3.010069 1.084552 1.738660 7 C 1.542814 2.143827 2.164610 2.591278 3.416848 8 H 2.171626 2.486375 3.061767 2.838419 3.541039 9 H 2.185780 3.055788 2.534213 2.861454 3.869255 10 H 2.178418 2.472131 2.496311 3.527962 4.249703 11 C 2.600975 3.422981 2.623826 1.545248 2.136583 12 H 3.516709 4.214981 3.653783 2.156065 2.399167 13 H 2.801070 3.498422 2.444674 2.147292 2.457047 14 C 3.218110 4.255087 3.119396 2.612078 3.507641 15 H 4.135809 5.145917 3.840096 3.516509 4.276471 16 H 2.878744 3.954808 2.612715 2.841260 3.831198 17 C 3.984945 4.986031 4.225641 3.207924 4.121910 18 H 4.765844 5.807257 4.903403 4.199484 5.160725 19 H 3.601104 4.522789 4.084977 2.936443 3.879924 20 H 4.636397 5.557537 4.930952 3.546959 4.262457 6 7 8 9 10 6 H 0.000000 7 C 2.619149 0.000000 8 H 2.488158 1.084957 0.000000 9 H 2.798193 1.082707 1.754407 0.000000 10 H 3.670172 1.085091 1.755660 1.755027 0.000000 11 C 2.172025 3.532307 4.013272 3.374491 4.426611 12 H 2.506846 4.438817 4.748892 4.277326 5.397894 13 H 3.048829 3.971677 4.622144 3.909494 4.690851 14 C 2.863095 3.549495 4.124061 2.933211 4.390561 15 H 3.859234 4.555742 5.192593 3.901065 5.316566 16 H 3.175472 2.970768 3.740029 2.257269 3.634062 17 C 2.894604 3.891025 4.123884 3.142230 4.836041 18 H 3.893996 4.438151 4.715700 3.511768 5.262039 19 H 2.337073 3.255502 3.264509 2.594851 4.242057 20 H 3.165204 4.737360 4.852766 4.110679 5.743952 11 12 13 14 15 11 C 0.000000 12 H 1.086877 0.000000 13 H 1.086494 1.745919 0.000000 14 C 1.542817 2.149315 2.155139 0.000000 15 H 2.148067 2.485101 2.407175 1.085904 0.000000 16 H 2.166700 3.047813 2.516362 1.084025 1.741679 17 C 2.573641 2.762779 3.492871 1.542301 2.150733 18 H 3.510526 3.744720 4.307399 2.177002 2.468463 19 H 2.865355 3.153958 3.869358 2.185005 3.060507 20 H 2.800701 2.548503 3.749883 2.172234 2.507106 16 17 18 19 20 16 H 0.000000 17 C 2.166603 0.000000 18 H 2.511906 1.084849 0.000000 19 H 2.520997 1.083144 1.753234 0.000000 20 H 3.063794 1.085224 1.756797 1.756374 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.722427 0.334327 0.218449 2 1 0 -2.662914 0.792605 -0.069110 3 1 0 -1.561469 0.581236 1.263139 4 6 0 -0.578593 0.942182 -0.638884 5 1 0 -0.909670 1.896018 -1.038083 6 1 0 -0.383185 0.302563 -1.492674 7 6 0 -1.867237 -1.193740 0.062513 8 1 0 -2.073228 -1.447741 -0.971984 9 1 0 -0.964225 -1.710721 0.361770 10 1 0 -2.686154 -1.566679 0.668906 11 6 0 0.729125 1.199926 0.142931 12 1 0 1.423239 1.731355 -0.502894 13 1 0 0.500665 1.861939 0.973601 14 6 0 1.437018 -0.057995 0.687733 15 1 0 2.264827 0.260050 1.314444 16 1 0 0.759783 -0.616422 1.323833 17 6 0 1.986625 -0.972282 -0.426136 18 1 0 2.527215 -1.811673 -0.001774 19 1 0 1.189484 -1.367006 -1.044163 20 1 0 2.668562 -0.420033 -1.064645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6220421 2.1667606 1.7518486 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.9769365550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063510400 A.U. after 7 cycles Convg = 0.4424D-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 -0.000016933 -0.000097945 -0.000209328 2 1 0.000053846 -0.000027575 0.000044299 3 1 0.000007375 -0.000052202 0.000101650 4 6 -0.000054508 -0.000019174 0.000099813 5 1 -0.000008219 0.000087499 -0.000005124 6 1 -0.000009765 -0.000038378 -0.000060118 7 6 0.000066367 0.000179124 0.000398413 8 1 0.000011249 -0.000099897 -0.000054144 9 1 -0.000143764 -0.000215466 -0.000025243 10 1 0.000007754 0.000032334 -0.000075565 11 6 0.000088271 0.000066937 -0.000077782 12 1 -0.000017605 0.000035542 -0.000000424 13 1 -0.000011712 0.000032060 -0.000065817 14 6 0.000341835 -0.000092111 0.000166932 15 1 -0.000035664 -0.000038442 -0.000014640 16 1 0.000169658 0.000197303 -0.000169511 17 6 -0.000360578 0.000001834 -0.000020506 18 1 -0.000007764 -0.000040948 -0.000061115 19 1 -0.000082573 0.000070995 -0.000038549 20 1 0.000002728 0.000018511 0.000066759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398413 RMS 0.000116443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000585450 RMS 0.000132015 Search for a local minimum. Step number 33 out of a maximum of 110 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 25 26 27 28 29 30 31 32 33 DE= -1.54D-06 DEPred=-9.07D-07 R= 1.70D+00 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.1794D+00 4.4469D-02 Trust test= 1.70D+00 RLast= 1.48D-02 DXMaxT set to 1.30D+00 ITU= 1 1 0 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00128 0.00217 0.00266 0.00459 0.00826 Eigenvalues --- 0.03490 0.03968 0.04338 0.04675 0.04742 Eigenvalues --- 0.05388 0.05468 0.05697 0.07013 0.07053 Eigenvalues --- 0.07148 0.07154 0.08663 0.08848 0.09154 Eigenvalues --- 0.09858 0.12318 0.12637 0.13111 0.13780 Eigenvalues --- 0.15583 0.16076 0.16316 0.16372 0.16554 Eigenvalues --- 0.17157 0.21866 0.22217 0.24153 0.26662 Eigenvalues --- 0.29450 0.31919 0.32617 0.36551 0.36896 Eigenvalues --- 0.37093 0.37167 0.37229 0.37236 0.37250 Eigenvalues --- 0.37358 0.37364 0.37394 0.37645 0.37819 Eigenvalues --- 0.38500 0.39650 0.42988 1.85007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.48319371D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.07021 -2.96419 0.13599 0.64234 0.11565 Iteration 1 RMS(Cart)= 0.00431988 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05035 0.00000 0.00013 -0.00002 0.00011 2.05046 R2 2.05124 -0.00002 0.00007 0.00002 0.00009 2.05133 R3 2.93539 0.00025 -0.00018 0.00014 -0.00004 2.93535 R4 2.91550 0.00016 -0.00082 0.00024 -0.00058 2.91492 R5 2.05170 -0.00004 0.00011 -0.00006 0.00005 2.05175 R6 2.04951 -0.00001 0.00004 0.00001 0.00004 2.04955 R7 2.92010 0.00027 -0.00003 0.00025 0.00022 2.92031 R8 2.05027 0.00007 0.00004 0.00003 0.00006 2.05033 R9 2.04602 -0.00025 -0.00012 -0.00005 -0.00017 2.04585 R10 2.05052 -0.00008 0.00000 -0.00003 -0.00002 2.05050 R11 2.05390 0.00000 0.00004 0.00000 0.00003 2.05393 R12 2.05318 0.00002 0.00008 -0.00002 0.00006 2.05324 R13 2.91550 0.00004 -0.00006 0.00006 0.00000 2.91550 R14 2.05206 -0.00002 -0.00001 -0.00001 -0.00002 2.05204 R15 2.04851 -0.00026 -0.00017 -0.00006 -0.00023 2.04829 R16 2.91453 -0.00044 0.00047 -0.00020 0.00027 2.91479 R17 2.05007 -0.00007 -0.00006 -0.00001 -0.00008 2.04999 R18 2.04684 -0.00011 -0.00008 0.00002 -0.00006 2.04678 R19 2.05078 -0.00006 -0.00006 -0.00004 -0.00010 2.05068 A1 1.86244 0.00007 -0.00022 0.00012 -0.00010 1.86234 A2 1.90364 -0.00011 -0.00065 0.00012 -0.00053 1.90311 A3 1.88619 -0.00017 -0.00023 -0.00030 -0.00053 1.88566 A4 1.91027 -0.00003 -0.00010 0.00012 0.00001 1.91028 A5 1.91398 -0.00018 0.00028 0.00002 0.00030 1.91428 A6 1.98331 0.00041 0.00086 -0.00008 0.00079 1.98409 A7 1.89882 -0.00018 -0.00043 -0.00022 -0.00064 1.89818 A8 1.91387 -0.00012 -0.00001 -0.00003 -0.00004 1.91384 A9 1.99238 0.00059 0.00080 0.00043 0.00123 1.99360 A10 1.85835 0.00008 -0.00020 -0.00001 -0.00021 1.85815 A11 1.87293 -0.00024 -0.00076 -0.00009 -0.00085 1.87207 A12 1.92217 -0.00015 0.00050 -0.00011 0.00039 1.92256 A13 1.92417 -0.00008 0.00008 0.00010 0.00018 1.92435 A14 1.94626 0.00000 0.00060 -0.00026 0.00034 1.94660 A15 1.93346 -0.00004 -0.00014 -0.00014 -0.00029 1.93317 A16 1.88610 0.00008 -0.00001 0.00013 0.00012 1.88622 A17 1.88504 0.00004 -0.00026 0.00008 -0.00018 1.88487 A18 1.88691 0.00000 -0.00030 0.00011 -0.00019 1.88672 A19 1.89799 -0.00009 -0.00039 -0.00007 -0.00046 1.89753 A20 1.88652 -0.00014 -0.00009 0.00000 -0.00009 1.88643 A21 2.01636 0.00044 0.00136 -0.00003 0.00133 2.01769 A22 1.86571 0.00004 -0.00033 -0.00001 -0.00033 1.86537 A23 1.89174 -0.00021 -0.00036 -0.00003 -0.00039 1.89135 A24 1.90001 -0.00007 -0.00030 0.00013 -0.00017 1.89984 A25 1.89102 -0.00007 -0.00038 -0.00006 -0.00044 1.89058 A26 1.91833 0.00014 0.00055 0.00001 0.00056 1.91889 A27 1.97340 0.00001 0.00009 -0.00001 0.00008 1.97348 A28 1.86343 -0.00002 0.00002 -0.00006 -0.00004 1.86339 A29 1.89524 0.00002 -0.00017 0.00019 0.00002 1.89525 A30 1.91882 -0.00007 -0.00013 -0.00007 -0.00020 1.91862 A31 1.93237 0.00002 -0.00021 0.00015 -0.00007 1.93230 A32 1.94535 -0.00007 -0.00027 0.00001 -0.00026 1.94509 A33 1.92537 0.00005 -0.00002 0.00007 0.00005 1.92541 A34 1.88384 0.00002 0.00016 -0.00008 0.00008 1.88392 A35 1.88679 -0.00004 0.00015 -0.00011 0.00004 1.88683 A36 1.88830 0.00001 0.00023 -0.00005 0.00018 1.88847 D1 0.35765 0.00000 0.00682 0.00019 0.00701 0.36467 D2 -1.66839 0.00007 0.00731 0.00034 0.00765 -1.66075 D3 2.44870 -0.00006 0.00607 0.00019 0.00626 2.45496 D4 -1.67401 0.00000 0.00752 -0.00010 0.00742 -1.66658 D5 2.58313 0.00008 0.00800 0.00005 0.00806 2.59119 D6 0.41704 -0.00006 0.00677 -0.00009 0.00667 0.42371 D7 2.46310 -0.00003 0.00663 -0.00016 0.00647 2.46958 D8 0.43706 0.00005 0.00712 -0.00001 0.00711 0.44416 D9 -1.72903 -0.00009 0.00588 -0.00016 0.00572 -1.72331 D10 1.07319 0.00001 0.00130 -0.00014 0.00116 1.07435 D11 -3.11483 0.00006 0.00173 -0.00008 0.00165 -3.11318 D12 -1.01238 0.00004 0.00166 -0.00021 0.00145 -1.01093 D13 3.09710 -0.00010 0.00105 -0.00015 0.00090 3.09800 D14 -1.09092 -0.00005 0.00148 -0.00009 0.00139 -1.08953 D15 1.01153 -0.00007 0.00141 -0.00022 0.00119 1.01272 D16 -1.04205 0.00001 0.00174 -0.00004 0.00170 -1.04035 D17 1.05312 0.00006 0.00216 0.00003 0.00219 1.05531 D18 -3.12762 0.00004 0.00209 -0.00011 0.00199 -3.12563 D19 -3.02383 0.00012 0.00255 0.00013 0.00269 -3.02114 D20 -1.00437 0.00005 0.00192 0.00009 0.00200 -1.00237 D21 1.12846 0.00015 0.00238 0.00024 0.00262 1.13108 D22 -0.91829 0.00008 0.00198 0.00006 0.00204 -0.91625 D23 1.10117 0.00001 0.00134 0.00001 0.00136 1.10252 D24 -3.04919 0.00011 0.00181 0.00017 0.00198 -3.04721 D25 1.09772 -0.00004 0.00158 -0.00006 0.00152 1.09924 D26 3.11718 -0.00011 0.00094 -0.00010 0.00084 3.11802 D27 -1.03317 -0.00001 0.00141 0.00005 0.00146 -1.03172 D28 -3.02157 0.00000 -0.00205 0.00060 -0.00145 -3.02301 D29 -0.99141 0.00001 -0.00194 0.00050 -0.00144 -0.99285 D30 1.15997 0.00002 -0.00162 0.00041 -0.00122 1.15875 D31 1.12739 -0.00003 -0.00220 0.00073 -0.00147 1.12592 D32 -3.12564 -0.00002 -0.00209 0.00063 -0.00146 -3.12710 D33 -0.97426 -0.00001 -0.00178 0.00054 -0.00124 -0.97550 D34 -0.89595 0.00007 -0.00145 0.00068 -0.00077 -0.89672 D35 1.13421 0.00008 -0.00135 0.00058 -0.00076 1.13345 D36 -2.99760 0.00009 -0.00103 0.00049 -0.00054 -2.99814 D37 3.08202 -0.00006 -0.00098 0.00061 -0.00037 3.08164 D38 -1.10394 -0.00006 -0.00111 0.00061 -0.00050 -1.10444 D39 0.99420 -0.00006 -0.00101 0.00060 -0.00042 0.99378 D40 0.98277 0.00001 -0.00044 0.00056 0.00011 0.98289 D41 3.08000 0.00001 -0.00057 0.00056 -0.00001 3.07999 D42 -1.10505 0.00001 -0.00048 0.00055 0.00007 -1.10498 D43 -1.05006 0.00006 -0.00029 0.00056 0.00026 -1.04980 D44 1.04716 0.00006 -0.00042 0.00056 0.00014 1.04731 D45 -3.13789 0.00007 -0.00032 0.00055 0.00022 -3.13766 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.019110 0.001800 NO RMS Displacement 0.004321 0.001200 NO Predicted change in Energy=-2.569724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333528 1.225749 -2.308375 2 1 0 -1.638429 0.195691 -2.461233 3 1 0 -2.238555 1.794031 -2.117770 4 6 0 -0.655962 1.751194 -3.603603 5 1 0 -0.970103 1.131584 -4.438005 6 1 0 0.419751 1.637748 -3.524381 7 6 0 -0.418788 1.274007 -1.067307 8 1 0 0.469143 0.672481 -1.231472 9 1 0 -0.102937 2.285509 -0.845581 10 1 0 -0.932453 0.882450 -0.195397 11 6 0 -1.012605 3.212531 -3.957788 12 1 0 -0.594609 3.447000 -4.933311 13 1 0 -2.092740 3.282688 -4.052273 14 6 0 -0.529748 4.279016 -2.952928 15 1 0 -0.943107 5.238627 -3.248647 16 1 0 -0.920890 4.060933 -1.965861 17 6 0 1.006621 4.402493 -2.894164 18 1 0 1.301900 5.201777 -2.222773 19 1 0 1.464439 3.485769 -2.543238 20 1 0 1.404712 4.624832 -3.878893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085058 0.000000 3 H 1.085518 1.741496 0.000000 4 C 1.553320 2.165604 2.171206 0.000000 5 H 2.162469 2.286960 2.726041 1.085739 0.000000 6 H 2.173109 2.728721 3.011574 1.084576 1.738564 7 C 1.542507 2.143203 2.164590 2.591670 3.418456 8 H 2.171508 2.486262 3.061866 2.838395 3.544582 9 H 2.185683 3.055390 2.533945 2.863217 3.871567 10 H 2.177933 2.470638 2.496477 3.528035 4.250084 11 C 2.602087 3.425296 2.626931 1.545363 2.136060 12 H 3.517136 4.215654 3.655426 2.155840 2.397389 13 H 2.801532 3.502479 2.445336 2.147350 2.456899 14 C 3.222413 4.259634 3.129323 2.613272 3.507947 15 H 4.140015 5.151184 3.849976 3.517191 4.275874 16 H 2.885455 3.962367 2.626436 2.843814 3.833406 17 C 3.988877 4.988076 4.235331 3.208874 4.121859 18 H 4.770912 5.810619 4.915138 4.200766 5.160980 19 H 3.604368 4.523177 4.093308 2.937554 3.880635 20 H 4.638776 5.557675 4.938460 3.546823 4.260884 6 7 8 9 10 6 H 0.000000 7 C 2.621578 0.000000 8 H 2.488295 1.084990 0.000000 9 H 2.805133 1.082618 1.754437 0.000000 10 H 3.671658 1.085079 1.755566 1.754825 0.000000 11 C 2.172424 3.530634 4.010016 3.372343 4.426205 12 H 2.507469 4.438333 4.746908 4.277889 5.398045 13 H 3.049116 3.968241 4.618803 3.903403 4.688593 14 C 2.864333 3.549360 4.119258 2.932089 4.393496 15 H 3.860018 4.555366 5.187786 3.898911 5.319655 16 H 3.177755 2.970936 3.735388 2.253042 3.638328 17 C 2.895756 3.893150 4.119031 3.147925 4.840873 18 H 3.895468 4.441085 4.710698 3.517789 5.268697 19 H 2.338632 3.258344 3.259744 2.603715 4.246731 20 H 3.165201 4.739007 4.848216 4.116602 5.747687 11 12 13 14 15 11 C 0.000000 12 H 1.086895 0.000000 13 H 1.086527 1.745744 0.000000 14 C 1.542817 2.149040 2.155034 0.000000 15 H 2.147737 2.483841 2.406900 1.085895 0.000000 16 H 2.167019 3.047807 2.516349 1.083906 1.741550 17 C 2.573826 2.763155 3.493024 1.542442 2.150864 18 H 3.510600 3.744730 4.307383 2.177050 2.468568 19 H 2.865547 3.154938 3.869361 2.184918 3.060455 20 H 2.800757 2.548798 3.750144 2.172357 2.507230 16 17 18 19 20 16 H 0.000000 17 C 2.166496 0.000000 18 H 2.511637 1.084809 0.000000 19 H 2.520708 1.083111 1.753225 0.000000 20 H 3.063673 1.085173 1.756749 1.756418 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.725381 0.333625 0.215312 2 1 0 -2.665611 0.788367 -0.078844 3 1 0 -1.570611 0.584871 1.259951 4 6 0 -0.579195 0.942153 -0.638359 5 1 0 -0.909278 1.896913 -1.036238 6 1 0 -0.382841 0.304234 -1.493233 7 6 0 -1.866085 -1.194981 0.064011 8 1 0 -2.065017 -1.453318 -0.970828 9 1 0 -0.964351 -1.709349 0.371197 10 1 0 -2.688304 -1.567077 0.666420 11 6 0 0.727555 1.199127 0.145551 12 1 0 1.421261 1.733489 -0.498321 13 1 0 0.497501 1.858805 0.977681 14 6 0 1.437985 -0.058409 0.687933 15 1 0 2.265288 0.260548 1.314834 16 1 0 0.762516 -0.619567 1.323303 17 6 0 1.989311 -0.969724 -0.427716 18 1 0 2.531872 -1.808551 -0.004860 19 1 0 1.192670 -1.365149 -1.045884 20 1 0 2.669754 -0.414970 -1.065562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6242016 2.1641997 1.7505765 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.9349474694 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063513014 A.U. after 7 cycles Convg = 0.6528D-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 -0.000121879 -0.000101402 -0.000351679 2 1 0.000039376 -0.000000100 0.000014743 3 1 0.000035751 -0.000035323 0.000099049 4 6 -0.000042237 -0.000033640 0.000079054 5 1 -0.000001877 0.000065199 0.000001697 6 1 -0.000009672 -0.000004168 -0.000041093 7 6 0.000156472 0.000186202 0.000499643 8 1 -0.000002527 -0.000079670 -0.000065824 9 1 -0.000105174 -0.000171051 -0.000027258 10 1 0.000003496 0.000030055 -0.000057078 11 6 0.000030784 0.000050656 -0.000059941 12 1 -0.000003000 0.000027091 0.000008023 13 1 -0.000000932 0.000014407 -0.000050591 14 6 0.000447158 -0.000083246 0.000131405 15 1 -0.000027756 -0.000018661 -0.000005864 16 1 0.000117587 0.000143165 -0.000126599 17 6 -0.000476842 -0.000026026 -0.000008766 18 1 0.000001940 -0.000024652 -0.000043904 19 1 -0.000056052 0.000046208 -0.000031752 20 1 0.000015384 0.000014956 0.000036734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499643 RMS 0.000133414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000514517 RMS 0.000101826 Search for a local minimum. Step number 34 out of a maximum of 110 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 25 26 27 28 29 30 31 32 33 34 DE= -2.61D-06 DEPred=-2.57D-07 R= 1.02D+01 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 2.1794D+00 6.7967D-02 Trust test= 1.02D+01 RLast= 2.27D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00121 0.00216 0.00264 0.00459 0.00751 Eigenvalues --- 0.03507 0.03939 0.04310 0.04672 0.04740 Eigenvalues --- 0.05282 0.05432 0.05616 0.07025 0.07052 Eigenvalues --- 0.07104 0.07152 0.08655 0.08848 0.09150 Eigenvalues --- 0.09838 0.12360 0.12573 0.13070 0.13484 Eigenvalues --- 0.15751 0.16077 0.16363 0.16448 0.16669 Eigenvalues --- 0.17183 0.22061 0.22475 0.24396 0.26656 Eigenvalues --- 0.29407 0.31590 0.33339 0.36895 0.37013 Eigenvalues --- 0.37091 0.37191 0.37229 0.37235 0.37257 Eigenvalues --- 0.37357 0.37384 0.37444 0.37648 0.37902 Eigenvalues --- 0.39003 0.39250 0.42486 1.01195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.28258473D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.91285 -2.59123 -0.99275 2.39138 -0.72025 Iteration 1 RMS(Cart)= 0.00468991 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05046 -0.00001 0.00009 -0.00006 0.00003 2.05049 R2 2.05133 -0.00003 0.00002 -0.00003 -0.00001 2.05132 R3 2.93535 0.00015 -0.00030 0.00005 -0.00025 2.93510 R4 2.91492 0.00031 0.00031 0.00025 0.00057 2.91548 R5 2.05175 -0.00004 0.00007 -0.00006 0.00001 2.05176 R6 2.04955 -0.00001 0.00004 -0.00002 0.00002 2.04957 R7 2.92031 0.00016 0.00006 0.00019 0.00025 2.92056 R8 2.05033 0.00005 0.00023 -0.00009 0.00013 2.05047 R9 2.04585 -0.00020 -0.00056 0.00009 -0.00048 2.04538 R10 2.05050 -0.00006 -0.00007 -0.00005 -0.00013 2.05038 R11 2.05393 0.00000 0.00010 -0.00006 0.00004 2.05397 R12 2.05324 0.00001 0.00008 -0.00005 0.00003 2.05327 R13 2.91550 0.00001 -0.00032 0.00028 -0.00004 2.91546 R14 2.05204 0.00000 0.00012 -0.00007 0.00005 2.05209 R15 2.04829 -0.00019 -0.00037 -0.00005 -0.00042 2.04786 R16 2.91479 -0.00051 -0.00085 -0.00031 -0.00116 2.91363 R17 2.04999 -0.00004 -0.00007 -0.00003 -0.00010 2.04989 R18 2.04678 -0.00007 -0.00011 -0.00001 -0.00013 2.04666 R19 2.05068 -0.00002 -0.00005 0.00000 -0.00004 2.05064 A1 1.86234 0.00005 -0.00008 0.00015 0.00007 1.86242 A2 1.90311 -0.00009 -0.00049 -0.00014 -0.00063 1.90248 A3 1.88566 -0.00010 -0.00080 0.00021 -0.00059 1.88507 A4 1.91028 -0.00001 0.00029 0.00010 0.00040 1.91068 A5 1.91428 -0.00016 -0.00028 -0.00026 -0.00054 1.91374 A6 1.98409 0.00029 0.00126 -0.00005 0.00121 1.98530 A7 1.89818 -0.00012 -0.00065 -0.00008 -0.00073 1.89745 A8 1.91384 -0.00007 0.00014 -0.00001 0.00013 1.91396 A9 1.99360 0.00038 0.00166 -0.00006 0.00160 1.99520 A10 1.85815 0.00005 -0.00032 0.00004 -0.00028 1.85786 A11 1.87207 -0.00016 -0.00107 0.00001 -0.00106 1.87102 A12 1.92256 -0.00011 0.00006 0.00011 0.00017 1.92273 A13 1.92435 -0.00010 -0.00032 -0.00011 -0.00043 1.92392 A14 1.94660 0.00000 0.00047 -0.00019 0.00028 1.94689 A15 1.93317 -0.00002 -0.00050 -0.00002 -0.00053 1.93264 A16 1.88622 0.00008 0.00055 0.00007 0.00063 1.88685 A17 1.88487 0.00005 -0.00014 0.00021 0.00007 1.88494 A18 1.88672 0.00000 -0.00005 0.00005 0.00000 1.88671 A19 1.89753 -0.00004 -0.00036 -0.00026 -0.00062 1.89691 A20 1.88643 -0.00008 -0.00007 0.00019 0.00012 1.88655 A21 2.01769 0.00024 0.00138 -0.00009 0.00129 2.01898 A22 1.86537 0.00002 -0.00044 0.00003 -0.00041 1.86496 A23 1.89135 -0.00013 -0.00093 0.00020 -0.00073 1.89063 A24 1.89984 -0.00003 0.00029 -0.00006 0.00023 1.90006 A25 1.89058 -0.00004 -0.00068 0.00009 -0.00059 1.88999 A26 1.91889 0.00010 0.00111 -0.00014 0.00097 1.91986 A27 1.97348 -0.00002 0.00001 -0.00001 0.00001 1.97349 A28 1.86339 -0.00002 -0.00038 0.00003 -0.00035 1.86304 A29 1.89525 0.00002 0.00017 -0.00003 0.00014 1.89539 A30 1.91862 -0.00004 -0.00029 0.00007 -0.00022 1.91840 A31 1.93230 0.00002 0.00009 0.00009 0.00018 1.93248 A32 1.94509 -0.00005 -0.00022 -0.00008 -0.00030 1.94479 A33 1.92541 0.00004 0.00013 0.00023 0.00036 1.92578 A34 1.88392 0.00002 0.00014 -0.00013 0.00001 1.88393 A35 1.88683 -0.00003 -0.00018 -0.00007 -0.00025 1.88658 A36 1.88847 0.00000 0.00005 -0.00007 -0.00002 1.88846 D1 0.36467 0.00000 0.00663 -0.00004 0.00660 0.37126 D2 -1.66075 0.00004 0.00730 -0.00003 0.00727 -1.65347 D3 2.45496 -0.00004 0.00589 -0.00012 0.00577 2.46073 D4 -1.66658 -0.00001 0.00684 -0.00020 0.00664 -1.65994 D5 2.59119 0.00003 0.00751 -0.00019 0.00732 2.59851 D6 0.42371 -0.00005 0.00609 -0.00028 0.00581 0.42953 D7 2.46958 -0.00001 0.00609 0.00010 0.00619 2.47577 D8 0.44416 0.00003 0.00676 0.00011 0.00687 0.45103 D9 -1.72331 -0.00005 0.00534 0.00002 0.00536 -1.71795 D10 1.07435 0.00001 -0.00033 0.00019 -0.00014 1.07421 D11 -3.11318 0.00004 0.00047 0.00009 0.00055 -3.11262 D12 -1.01093 0.00003 0.00037 0.00001 0.00038 -1.01055 D13 3.09800 -0.00007 -0.00102 0.00035 -0.00067 3.09733 D14 -1.08953 -0.00004 -0.00022 0.00024 0.00002 -1.08950 D15 1.01272 -0.00005 -0.00032 0.00017 -0.00015 1.01257 D16 -1.04035 0.00001 0.00005 0.00025 0.00030 -1.04005 D17 1.05531 0.00004 0.00085 0.00015 0.00099 1.05630 D18 -3.12563 0.00003 0.00075 0.00007 0.00082 -3.12481 D19 -3.02114 0.00007 0.00302 0.00031 0.00333 -3.01781 D20 -1.00237 0.00003 0.00228 0.00031 0.00259 -0.99978 D21 1.13108 0.00010 0.00355 0.00031 0.00386 1.13495 D22 -0.91625 0.00005 0.00249 0.00018 0.00267 -0.91358 D23 1.10252 0.00001 0.00174 0.00018 0.00192 1.10444 D24 -3.04721 0.00008 0.00302 0.00018 0.00320 -3.04401 D25 1.09924 -0.00004 0.00155 0.00028 0.00184 1.10108 D26 3.11802 -0.00008 0.00081 0.00028 0.00109 3.11910 D27 -1.03172 0.00000 0.00208 0.00028 0.00237 -1.02935 D28 -3.02301 -0.00001 -0.00210 0.00087 -0.00123 -3.02424 D29 -0.99285 0.00000 -0.00233 0.00089 -0.00145 -0.99430 D30 1.15875 0.00001 -0.00186 0.00086 -0.00101 1.15774 D31 1.12592 -0.00002 -0.00187 0.00112 -0.00075 1.12517 D32 -3.12710 -0.00001 -0.00210 0.00113 -0.00097 -3.12807 D33 -0.97550 -0.00001 -0.00163 0.00110 -0.00053 -0.97603 D34 -0.89672 0.00004 -0.00101 0.00101 0.00001 -0.89671 D35 1.13345 0.00005 -0.00123 0.00102 -0.00021 1.13324 D36 -2.99814 0.00005 -0.00077 0.00100 0.00023 -2.99791 D37 3.08164 -0.00004 -0.00093 0.00091 -0.00002 3.08163 D38 -1.10444 -0.00004 -0.00084 0.00076 -0.00008 -1.10452 D39 0.99378 -0.00004 -0.00084 0.00078 -0.00005 0.99373 D40 0.98289 0.00000 -0.00020 0.00082 0.00062 0.98351 D41 3.07999 0.00001 -0.00012 0.00068 0.00056 3.08055 D42 -1.10498 0.00001 -0.00011 0.00070 0.00058 -1.10439 D43 -1.04980 0.00004 0.00031 0.00077 0.00108 -1.04872 D44 1.04731 0.00005 0.00040 0.00062 0.00102 1.04833 D45 -3.13766 0.00004 0.00040 0.00064 0.00104 -3.13662 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.019347 0.001800 NO RMS Displacement 0.004692 0.001200 NO Predicted change in Energy=-4.721531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333111 1.221988 -2.309402 2 1 0 -1.631292 0.190172 -2.463770 3 1 0 -2.241996 1.784530 -2.120152 4 6 0 -0.656146 1.751765 -3.603020 5 1 0 -0.970618 1.134180 -4.438801 6 1 0 0.419620 1.638014 -3.524801 7 6 0 -0.422184 1.274149 -1.065319 8 1 0 0.469516 0.677655 -1.227867 9 1 0 -0.113175 2.286933 -0.841044 10 1 0 -0.936484 0.878261 -0.195825 11 6 0 -1.013074 3.213653 -3.955211 12 1 0 -0.597235 3.448053 -4.931694 13 1 0 -2.093371 3.284326 -4.047634 14 6 0 -0.527327 4.280638 -2.952309 15 1 0 -0.940925 5.240038 -3.248476 16 1 0 -0.916140 4.064701 -1.964097 17 6 0 1.008629 4.403237 -2.897156 18 1 0 1.306058 5.202818 -2.227154 19 1 0 1.466398 3.486479 -2.546463 20 1 0 1.404970 4.624518 -3.882804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085074 0.000000 3 H 1.085514 1.741554 0.000000 4 C 1.553188 2.165034 2.171380 0.000000 5 H 2.161817 2.286567 2.723140 1.085742 0.000000 6 H 2.173094 2.725486 3.013089 1.084587 1.738393 7 C 1.542806 2.143038 2.164457 2.592832 3.420636 8 H 2.171516 2.485657 3.061640 2.839397 3.548591 9 H 2.185961 3.055213 2.533851 2.865262 3.874004 10 H 2.177767 2.469777 2.495741 3.528537 4.250824 11 C 2.603428 3.427539 2.630604 1.545494 2.135385 12 H 3.517569 4.215888 3.657501 2.155514 2.395071 13 H 2.802264 3.506555 2.446766 2.147566 2.456972 14 C 3.227686 4.264894 3.140562 2.614424 3.508043 15 H 4.144924 5.156890 3.860885 3.517790 4.275023 16 H 2.893807 3.971536 2.642239 2.846636 3.836025 17 C 3.993688 4.990684 4.245930 3.209365 4.120780 18 H 4.776922 5.814691 4.927964 4.201549 5.160276 19 H 3.608513 4.524176 4.102506 2.937811 3.879859 20 H 4.642186 5.558414 4.947002 3.546714 4.258522 6 7 8 9 10 6 H 0.000000 7 C 2.624896 0.000000 8 H 2.490117 1.085061 0.000000 9 H 2.812030 1.082366 1.754690 0.000000 10 H 3.674006 1.085012 1.755616 1.754566 0.000000 11 C 2.172672 3.530198 4.008461 3.371448 4.426387 12 H 2.507905 4.439071 4.746725 4.279711 5.398831 13 H 3.049397 3.965838 4.616731 3.898485 4.686573 14 C 2.864946 3.551163 4.116902 2.933227 4.397929 15 H 3.860312 4.556702 5.185319 3.898939 5.323889 16 H 3.179444 2.973041 3.732849 2.250880 3.644256 17 C 2.896088 3.897954 4.117904 3.156705 4.848310 18 H 3.895829 4.446473 4.709084 3.526742 5.277981 19 H 2.338741 3.264189 3.259135 2.615801 4.254661 20 H 3.165167 4.743594 4.847833 4.125696 5.754186 11 12 13 14 15 11 C 0.000000 12 H 1.086915 0.000000 13 H 1.086544 1.745505 0.000000 14 C 1.542796 2.148499 2.155195 0.000000 15 H 2.147304 2.482448 2.406572 1.085922 0.000000 16 H 2.167537 3.047718 2.517138 1.083683 1.741167 17 C 2.573300 2.762340 3.492558 1.541828 2.150447 18 H 3.510176 3.743829 4.307072 2.176595 2.468485 19 H 2.864749 3.154265 3.868635 2.184111 3.059902 20 H 2.800486 2.548149 3.749889 2.172060 2.506882 16 17 18 19 20 16 H 0.000000 17 C 2.165627 0.000000 18 H 2.510513 1.084756 0.000000 19 H 2.519917 1.083044 1.753136 0.000000 20 H 3.063068 1.085151 1.756528 1.756336 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.728537 0.333836 0.211737 2 1 0 -2.667780 0.785991 -0.089534 3 1 0 -1.580391 0.588718 1.256452 4 6 0 -0.579081 0.941880 -0.637630 5 1 0 -0.907277 1.897657 -1.034638 6 1 0 -0.381591 0.305406 -1.493333 7 6 0 -1.867031 -1.195769 0.065519 8 1 0 -2.060086 -1.457831 -0.969570 9 1 0 -0.967097 -1.708293 0.380089 10 1 0 -2.692559 -1.565701 0.664606 11 6 0 0.726597 1.197654 0.148713 12 1 0 1.420082 1.734789 -0.493120 13 1 0 0.495169 1.855034 0.982301 14 6 0 1.439451 -0.059803 0.688029 15 1 0 2.266007 0.259845 1.315609 16 1 0 0.766034 -0.624291 1.322245 17 6 0 1.992595 -0.966819 -0.429372 18 1 0 2.536794 -1.805633 -0.008737 19 1 0 1.196689 -1.362165 -1.048421 20 1 0 2.672038 -0.409404 -1.065924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6285970 2.1599237 1.7484509 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.8769650656 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063515483 A.U. after 7 cycles Convg = 0.8575D-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 -0.000130222 -0.000039958 -0.000181918 2 1 0.000012748 0.000007593 0.000013899 3 1 0.000013741 -0.000002677 0.000021867 4 6 -0.000001811 -0.000016924 0.000017159 5 1 0.000002005 0.000017874 0.000002648 6 1 -0.000002411 0.000011157 -0.000005292 7 6 0.000123948 0.000016259 0.000222337 8 1 -0.000006577 -0.000005948 -0.000015473 9 1 -0.000019944 -0.000023871 -0.000019959 10 1 -0.000003740 0.000008836 -0.000017216 11 6 -0.000006584 0.000017458 -0.000033389 12 1 0.000003269 0.000009419 0.000004356 13 1 0.000004628 -0.000001868 -0.000002453 14 6 0.000218602 0.000006000 0.000026087 15 1 -0.000016067 -0.000005382 -0.000002072 16 1 0.000012360 0.000015990 -0.000019169 17 6 -0.000224417 -0.000015516 -0.000011068 18 1 0.000009646 -0.000001471 -0.000002878 19 1 0.000001804 0.000001267 -0.000001845 20 1 0.000009021 0.000001762 0.000004378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224417 RMS 0.000060974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204686 RMS 0.000031179 Search for a local minimum. Step number 35 out of a maximum of 110 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 25 26 27 28 29 30 31 32 33 34 35 DE= -2.47D-06 DEPred=-4.72D-08 R= 5.23D+01 SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.1794D+00 6.4876D-02 Trust test= 5.23D+01 RLast= 2.16D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00139 0.00219 0.00260 0.00460 0.00737 Eigenvalues --- 0.03458 0.03895 0.04340 0.04666 0.04740 Eigenvalues --- 0.05346 0.05440 0.05581 0.07023 0.07033 Eigenvalues --- 0.07074 0.07150 0.08650 0.08871 0.09166 Eigenvalues --- 0.09721 0.12398 0.12497 0.13179 0.13320 Eigenvalues --- 0.15736 0.16076 0.16256 0.16370 0.16497 Eigenvalues --- 0.17186 0.22101 0.22294 0.24342 0.25848 Eigenvalues --- 0.29109 0.31569 0.33428 0.36880 0.37039 Eigenvalues --- 0.37094 0.37168 0.37228 0.37234 0.37252 Eigenvalues --- 0.37357 0.37381 0.37572 0.37657 0.37900 Eigenvalues --- 0.38713 0.39449 0.41925 0.55050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.49224579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48496 -0.74844 -0.39893 1.35330 -0.69090 Iteration 1 RMS(Cart)= 0.00072091 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05049 -0.00001 -0.00004 -0.00001 -0.00004 2.05045 R2 2.05132 -0.00001 -0.00003 0.00000 -0.00003 2.05130 R3 2.93510 0.00004 -0.00004 0.00004 0.00000 2.93510 R4 2.91548 0.00019 0.00056 0.00012 0.00068 2.91616 R5 2.05176 -0.00001 -0.00003 0.00001 -0.00002 2.05173 R6 2.04957 0.00000 0.00000 -0.00001 -0.00001 2.04956 R7 2.92056 0.00003 0.00009 0.00001 0.00010 2.92066 R8 2.05047 0.00000 0.00004 -0.00005 0.00000 2.05047 R9 2.04538 -0.00003 -0.00013 0.00002 -0.00011 2.04526 R10 2.05038 -0.00002 -0.00005 -0.00001 -0.00006 2.05032 R11 2.05397 0.00000 0.00001 0.00000 0.00000 2.05398 R12 2.05327 0.00000 -0.00002 0.00000 -0.00002 2.05325 R13 2.91546 0.00000 0.00002 -0.00001 0.00001 2.91547 R14 2.05209 0.00000 0.00002 0.00000 0.00003 2.05212 R15 2.04786 -0.00003 -0.00012 0.00006 -0.00006 2.04780 R16 2.91363 -0.00020 -0.00060 -0.00011 -0.00071 2.91292 R17 2.04989 0.00000 -0.00002 0.00003 0.00001 2.04990 R18 2.04666 0.00000 -0.00003 0.00004 0.00001 2.04667 R19 2.05064 0.00000 0.00001 0.00001 0.00002 2.05066 A1 1.86242 0.00001 0.00011 0.00002 0.00013 1.86255 A2 1.90248 0.00000 0.00001 0.00007 0.00008 1.90255 A3 1.88507 -0.00002 -0.00013 -0.00007 -0.00020 1.88487 A4 1.91068 0.00000 0.00019 -0.00003 0.00017 1.91085 A5 1.91374 -0.00002 -0.00036 0.00012 -0.00024 1.91350 A6 1.98530 0.00003 0.00018 -0.00011 0.00007 1.98537 A7 1.89745 -0.00002 -0.00013 0.00009 -0.00004 1.89741 A8 1.91396 -0.00001 0.00006 -0.00001 0.00005 1.91401 A9 1.99520 0.00007 0.00031 -0.00003 0.00028 1.99548 A10 1.85786 0.00001 -0.00005 0.00004 -0.00001 1.85785 A11 1.87102 -0.00003 -0.00011 -0.00008 -0.00018 1.87084 A12 1.92273 -0.00003 -0.00012 0.00000 -0.00012 1.92260 A13 1.92392 -0.00002 -0.00021 0.00006 -0.00015 1.92378 A14 1.94689 -0.00002 -0.00013 -0.00006 -0.00018 1.94670 A15 1.93264 -0.00001 -0.00014 -0.00003 -0.00016 1.93248 A16 1.88685 0.00002 0.00025 -0.00005 0.00020 1.88705 A17 1.88494 0.00002 0.00013 0.00003 0.00017 1.88511 A18 1.88671 0.00001 0.00011 0.00004 0.00015 1.88687 A19 1.89691 0.00000 -0.00007 0.00005 -0.00002 1.89689 A20 1.88655 -0.00001 0.00011 -0.00010 0.00000 1.88655 A21 2.01898 0.00002 -0.00003 0.00009 0.00006 2.01904 A22 1.86496 0.00000 -0.00006 0.00007 0.00001 1.86497 A23 1.89063 -0.00002 -0.00015 0.00001 -0.00014 1.89048 A24 1.90006 0.00000 0.00020 -0.00012 0.00008 1.90014 A25 1.88999 -0.00001 -0.00009 -0.00007 -0.00016 1.88984 A26 1.91986 0.00001 0.00018 -0.00012 0.00007 1.91992 A27 1.97349 -0.00001 -0.00003 0.00003 0.00000 1.97349 A28 1.86304 0.00000 -0.00015 0.00002 -0.00013 1.86291 A29 1.89539 0.00001 0.00012 0.00008 0.00020 1.89559 A30 1.91840 0.00000 -0.00005 0.00006 0.00002 1.91842 A31 1.93248 0.00001 0.00015 -0.00001 0.00014 1.93262 A32 1.94479 0.00000 -0.00001 0.00003 0.00003 1.94481 A33 1.92578 0.00001 0.00018 -0.00003 0.00014 1.92592 A34 1.88393 -0.00001 -0.00006 -0.00003 -0.00010 1.88384 A35 1.88658 -0.00001 -0.00016 0.00004 -0.00013 1.88645 A36 1.88846 -0.00001 -0.00011 0.00001 -0.00010 1.88836 D1 0.37126 0.00001 0.00024 0.00027 0.00051 0.37177 D2 -1.65347 0.00001 0.00034 0.00018 0.00052 -1.65296 D3 2.46073 0.00000 0.00022 0.00021 0.00043 2.46116 D4 -1.65994 -0.00001 0.00000 0.00022 0.00022 -1.65973 D5 2.59851 -0.00001 0.00010 0.00012 0.00022 2.59873 D6 0.42953 -0.00001 -0.00003 0.00016 0.00014 0.42967 D7 2.47577 0.00000 0.00020 0.00015 0.00035 2.47612 D8 0.45103 0.00000 0.00030 0.00006 0.00036 0.45139 D9 -1.71795 0.00000 0.00018 0.00010 0.00028 -1.71768 D10 1.07421 0.00001 -0.00026 -0.00037 -0.00063 1.07358 D11 -3.11262 0.00001 -0.00017 -0.00043 -0.00060 -3.11322 D12 -1.01055 0.00000 -0.00021 -0.00043 -0.00064 -1.01119 D13 3.09733 -0.00001 -0.00040 -0.00031 -0.00071 3.09662 D14 -1.08950 -0.00001 -0.00031 -0.00037 -0.00068 -1.09018 D15 1.01257 -0.00001 -0.00035 -0.00037 -0.00072 1.01185 D16 -1.04005 0.00000 -0.00030 -0.00033 -0.00063 -1.04067 D17 1.05630 0.00000 -0.00020 -0.00039 -0.00059 1.05571 D18 -3.12481 0.00000 -0.00024 -0.00039 -0.00063 -3.12544 D19 -3.01781 0.00001 0.00028 0.00046 0.00074 -3.01707 D20 -0.99978 0.00001 0.00023 0.00052 0.00075 -0.99903 D21 1.13495 0.00002 0.00055 0.00035 0.00090 1.13585 D22 -0.91358 0.00001 0.00024 0.00050 0.00074 -0.91284 D23 1.10444 0.00001 0.00019 0.00056 0.00075 1.10519 D24 -3.04401 0.00002 0.00051 0.00039 0.00090 -3.04311 D25 1.10108 -0.00001 0.00006 0.00051 0.00056 1.10164 D26 3.11910 -0.00001 0.00001 0.00056 0.00057 3.11967 D27 -1.02935 0.00000 0.00033 0.00039 0.00072 -1.02863 D28 -3.02424 0.00001 0.00022 -0.00001 0.00021 -3.02403 D29 -0.99430 0.00000 0.00009 -0.00009 0.00000 -0.99430 D30 1.15774 0.00000 0.00015 -0.00008 0.00007 1.15781 D31 1.12517 0.00000 0.00045 -0.00015 0.00030 1.12547 D32 -3.12807 0.00000 0.00032 -0.00023 0.00009 -3.12798 D33 -0.97603 0.00000 0.00037 -0.00021 0.00016 -0.97587 D34 -0.89671 0.00001 0.00049 -0.00017 0.00032 -0.89639 D35 1.13324 0.00000 0.00036 -0.00025 0.00011 1.13335 D36 -2.99791 0.00000 0.00042 -0.00024 0.00018 -2.99773 D37 3.08163 0.00000 0.00013 0.00004 0.00017 3.08180 D38 -1.10452 0.00000 0.00015 0.00001 0.00016 -1.10435 D39 0.99373 -0.00001 0.00012 0.00003 0.00015 0.99388 D40 0.98351 0.00000 0.00018 0.00006 0.00024 0.98375 D41 3.08055 0.00000 0.00020 0.00003 0.00023 3.08078 D42 -1.10439 0.00000 0.00017 0.00005 0.00021 -1.10418 D43 -1.04872 0.00000 0.00032 -0.00004 0.00028 -1.04844 D44 1.04833 0.00000 0.00033 -0.00007 0.00027 1.04859 D45 -3.13662 0.00000 0.00031 -0.00006 0.00025 -3.13636 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-8.936372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333212 1.221425 -2.309589 2 1 0 -1.630636 0.189456 -2.464226 3 1 0 -2.242432 1.783398 -2.120341 4 6 0 -0.656005 1.751929 -3.602783 5 1 0 -0.970089 1.134603 -4.438885 6 1 0 0.419767 1.638442 -3.524350 7 6 0 -0.422691 1.273729 -1.064768 8 1 0 0.469059 0.677217 -1.226974 9 1 0 -0.113979 2.286555 -0.840567 10 1 0 -0.937538 0.877876 -0.195622 11 6 0 -1.013060 3.213866 -3.954878 12 1 0 -0.597502 3.448256 -4.931485 13 1 0 -2.093373 3.284537 -4.046978 14 6 0 -0.526878 4.280943 -2.952277 15 1 0 -0.940866 5.240216 -3.248362 16 1 0 -0.915216 4.065158 -1.963881 17 6 0 1.008722 4.403594 -2.897887 18 1 0 1.306586 5.203092 -2.227972 19 1 0 1.466746 3.486832 -2.547511 20 1 0 1.404709 4.624985 -3.883663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085051 0.000000 3 H 1.085499 1.741609 0.000000 4 C 1.553188 2.165073 2.171491 0.000000 5 H 2.161781 2.286680 2.723130 1.085729 0.000000 6 H 2.173127 2.725359 3.013230 1.084582 1.738370 7 C 1.543167 2.143189 2.164591 2.593189 3.421062 8 H 2.171727 2.485442 3.061686 2.839937 3.549186 9 H 2.186105 3.055215 2.534028 2.865214 3.873992 10 H 2.177945 2.469994 2.495448 3.528736 4.251147 11 C 2.603707 3.427900 2.631182 1.545548 2.135286 12 H 3.517724 4.215983 3.657879 2.155550 2.394674 13 H 2.802284 3.506959 2.446951 2.147609 2.457148 14 C 3.228602 4.265764 3.142129 2.614525 3.507976 15 H 4.145589 5.157600 3.862136 3.517798 4.274840 16 H 2.895005 3.972813 2.644317 2.846791 3.836250 17 C 3.994615 4.991316 4.247353 3.209287 4.120276 18 H 4.777957 5.815466 4.929648 4.201476 5.159845 19 H 3.609493 4.524754 4.103920 2.937611 3.879232 20 H 4.643074 5.558960 4.948288 3.546814 4.258016 6 7 8 9 10 6 H 0.000000 7 C 2.625317 0.000000 8 H 2.490847 1.085059 0.000000 9 H 2.812050 1.082306 1.754769 0.000000 10 H 3.674394 1.084981 1.755696 1.754589 0.000000 11 C 2.172627 3.530637 4.009080 3.371525 4.426574 12 H 2.508045 4.439665 4.747589 4.280064 5.399155 13 H 3.049368 3.965868 4.616990 3.898081 4.686248 14 C 2.864649 3.552025 4.117693 2.933834 4.398711 15 H 3.860086 4.557368 5.186025 3.899401 5.324401 16 H 3.179024 2.973729 3.733282 2.251053 3.644997 17 C 2.895754 3.899400 4.119353 3.158302 4.849830 18 H 3.895353 4.447847 4.710307 3.528326 5.279587 19 H 2.338145 3.265934 3.260848 2.617826 4.256597 20 H 3.165226 4.745153 4.849568 4.127359 5.755745 11 12 13 14 15 11 C 0.000000 12 H 1.086917 0.000000 13 H 1.086532 1.745505 0.000000 14 C 1.542801 2.148399 2.155249 0.000000 15 H 2.147201 2.482322 2.406396 1.085936 0.000000 16 H 2.167566 3.047652 2.517284 1.083650 1.741066 17 C 2.572992 2.761910 3.492233 1.541451 2.150270 18 H 3.509984 3.743526 4.306897 2.176366 2.468525 19 H 2.864372 3.153718 3.868303 2.183800 3.059761 20 H 2.800346 2.547836 3.749673 2.171836 2.506758 16 17 18 19 20 16 H 0.000000 17 C 2.165281 0.000000 18 H 2.510188 1.084761 0.000000 19 H 2.519688 1.083052 1.753085 0.000000 20 H 3.062845 1.085161 1.756459 1.756286 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.728994 0.334246 0.211311 2 1 0 -2.667980 0.786319 -0.090798 3 1 0 -1.581551 0.589293 1.256070 4 6 0 -0.578850 0.941707 -0.637542 5 1 0 -0.906477 1.897552 -1.034819 6 1 0 -0.381148 0.305082 -1.493078 7 6 0 -1.867839 -1.195741 0.065630 8 1 0 -2.060921 -1.457996 -0.969404 9 1 0 -0.967998 -1.708136 0.380470 10 1 0 -2.693464 -1.565100 0.664880 11 6 0 0.726725 1.197304 0.149136 12 1 0 1.420267 1.734715 -0.492407 13 1 0 0.495118 1.854362 0.982913 14 6 0 1.439763 -0.060255 0.687983 15 1 0 2.266008 0.259445 1.315969 16 1 0 0.766448 -0.625199 1.321845 17 6 0 1.993196 -0.966385 -0.429475 18 1 0 2.537387 -1.805427 -0.009274 19 1 0 1.197528 -1.361498 -1.048990 20 1 0 2.672783 -0.408668 -1.065626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6298106 2.1588564 1.7479079 Standard basis: 3-21G (6D, 7F) There are 82 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. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.8636494013 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 82 NBsUse= 82 1.00D-06 NBFU= 82 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) (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) (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=6631390. SCF Done: E(RHF) = -234.063515708 A.U. after 6 cycles Convg = 0.6917D-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 -0.000023683 -0.000004636 -0.000031902 2 1 -0.000000544 0.000001760 -0.000000787 3 1 0.000003322 0.000002534 0.000001138 4 6 0.000005748 -0.000000523 -0.000005216 5 1 0.000000341 -0.000001593 0.000001860 6 1 -0.000000491 -0.000002197 0.000001502 7 6 0.000022232 -0.000009526 0.000031250 8 1 -0.000004241 0.000005550 -0.000002662 9 1 0.000001609 0.000007267 -0.000000837 10 1 -0.000000304 0.000001594 -0.000000605 11 6 -0.000010343 -0.000005170 -0.000002348 12 1 0.000000857 -0.000003340 0.000001818 13 1 -0.000000896 0.000001710 -0.000000826 14 6 0.000036912 0.000010823 0.000006955 15 1 -0.000000213 -0.000000829 -0.000000072 16 1 -0.000004794 -0.000005482 0.000003617 17 6 -0.000035565 0.000003647 -0.000007425 18 1 0.000003806 -0.000000065 0.000000934 19 1 0.000003166 -0.000000495 0.000001670 20 1 0.000003082 -0.000001031 0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036912 RMS 0.000010411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033449 RMS 0.000005164 Search for a local minimum. Step number 36 out of a maximum of 110 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 25 26 27 28 29 30 31 32 33 34 35 36 DE= -2.25D-07 DEPred=-8.94D-08 R= 2.51D+00 Trust test= 2.51D+00 RLast= 3.52D-03 DXMaxT set to 1.30D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 0 1 0 0 -1 -1 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 Eigenvalues --- 0.00154 0.00217 0.00264 0.00462 0.00697 Eigenvalues --- 0.03432 0.03868 0.04326 0.04662 0.04742 Eigenvalues --- 0.05339 0.05393 0.05574 0.07015 0.07046 Eigenvalues --- 0.07089 0.07149 0.08644 0.08863 0.09142 Eigenvalues --- 0.09562 0.12359 0.12680 0.13127 0.13235 Eigenvalues --- 0.14811 0.15713 0.16087 0.16367 0.16473 Eigenvalues --- 0.17228 0.21735 0.22514 0.23965 0.26031 Eigenvalues --- 0.29235 0.30091 0.32106 0.33519 0.36912 Eigenvalues --- 0.37051 0.37103 0.37198 0.37228 0.37250 Eigenvalues --- 0.37328 0.37358 0.37412 0.37611 0.37670 Eigenvalues --- 0.37887 0.38610 0.39929 0.43195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.13640757D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14614 -0.09306 -0.26006 0.36790 -0.16092 Iteration 1 RMS(Cart)= 0.00019510 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05045 0.00000 -0.00001 0.00000 -0.00001 2.05044 R2 2.05130 0.00000 -0.00001 0.00000 -0.00001 2.05129 R3 2.93510 0.00000 0.00000 -0.00001 -0.00001 2.93509 R4 2.91616 0.00003 0.00011 0.00002 0.00013 2.91629 R5 2.05173 0.00000 -0.00001 0.00000 -0.00001 2.05173 R6 2.04956 0.00000 -0.00001 0.00000 0.00000 2.04956 R7 2.92066 0.00000 0.00001 -0.00002 0.00000 2.92066 R8 2.05047 -0.00001 -0.00002 0.00000 -0.00002 2.05045 R9 2.04526 0.00001 0.00001 0.00000 0.00001 2.04528 R10 2.05032 0.00000 -0.00001 0.00000 -0.00001 2.05031 R11 2.05398 0.00000 -0.00001 0.00000 -0.00001 2.05397 R12 2.05325 0.00000 -0.00001 0.00001 0.00000 2.05325 R13 2.91547 0.00001 0.00003 0.00002 0.00004 2.91551 R14 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R15 2.04780 0.00001 0.00001 0.00000 0.00001 2.04781 R16 2.91292 -0.00003 -0.00012 0.00000 -0.00011 2.91281 R17 2.04990 0.00000 0.00001 0.00000 0.00001 2.04991 R18 2.04667 0.00000 0.00001 0.00000 0.00001 2.04668 R19 2.05066 0.00000 0.00001 -0.00001 0.00000 2.05066 A1 1.86255 0.00000 0.00003 0.00000 0.00003 1.86258 A2 1.90255 0.00000 0.00003 0.00002 0.00004 1.90260 A3 1.88487 0.00000 0.00003 -0.00001 0.00002 1.88489 A4 1.91085 0.00000 0.00002 -0.00001 0.00001 1.91086 A5 1.91350 0.00000 -0.00004 -0.00001 -0.00005 1.91345 A6 1.98537 -0.00001 -0.00006 0.00001 -0.00005 1.98532 A7 1.89741 0.00000 0.00003 -0.00002 0.00001 1.89742 A8 1.91401 0.00000 0.00000 -0.00001 0.00000 1.91401 A9 1.99548 -0.00001 -0.00005 -0.00001 -0.00006 1.99542 A10 1.85785 0.00000 0.00001 -0.00001 0.00001 1.85786 A11 1.87084 0.00001 0.00003 0.00002 0.00004 1.87088 A12 1.92260 0.00001 -0.00001 0.00002 0.00001 1.92262 A13 1.92378 0.00000 -0.00003 0.00000 -0.00003 1.92375 A14 1.94670 0.00000 -0.00004 -0.00001 -0.00006 1.94665 A15 1.93248 0.00000 -0.00001 0.00001 0.00001 1.93248 A16 1.88705 0.00000 0.00001 0.00000 0.00001 1.88706 A17 1.88511 0.00000 0.00004 0.00001 0.00005 1.88516 A18 1.88687 0.00000 0.00003 -0.00001 0.00002 1.88689 A19 1.89689 0.00000 0.00000 0.00000 -0.00001 1.89688 A20 1.88655 0.00000 0.00000 0.00002 0.00003 1.88658 A21 2.01904 0.00000 -0.00003 -0.00002 -0.00005 2.01899 A22 1.86497 0.00000 0.00002 -0.00001 0.00001 1.86498 A23 1.89048 0.00000 0.00002 -0.00002 0.00001 1.89049 A24 1.90014 0.00000 -0.00001 0.00003 0.00002 1.90016 A25 1.88984 0.00000 0.00001 -0.00002 -0.00001 1.88983 A26 1.91992 -0.00001 -0.00004 0.00000 -0.00005 1.91988 A27 1.97349 0.00001 0.00000 0.00001 0.00001 1.97350 A28 1.86291 0.00000 0.00000 0.00000 0.00000 1.86290 A29 1.89559 0.00000 0.00001 0.00001 0.00001 1.89560 A30 1.91842 0.00000 0.00003 0.00001 0.00003 1.91845 A31 1.93262 0.00000 0.00002 0.00002 0.00004 1.93266 A32 1.94481 0.00000 0.00001 0.00000 0.00001 1.94483 A33 1.92592 0.00000 0.00002 0.00002 0.00004 1.92596 A34 1.88384 0.00000 -0.00002 -0.00001 -0.00004 1.88380 A35 1.88645 0.00000 -0.00001 -0.00001 -0.00002 1.88643 A36 1.88836 0.00000 -0.00002 -0.00002 -0.00003 1.88833 D1 0.37177 0.00000 -0.00032 0.00003 -0.00029 0.37148 D2 -1.65296 0.00000 -0.00036 0.00005 -0.00030 -1.65326 D3 2.46116 0.00000 -0.00030 0.00003 -0.00027 2.46089 D4 -1.65973 0.00000 -0.00038 0.00002 -0.00036 -1.66008 D5 2.59873 0.00000 -0.00041 0.00004 -0.00037 2.59836 D6 0.42967 0.00000 -0.00036 0.00002 -0.00034 0.42933 D7 2.47612 0.00000 -0.00030 0.00003 -0.00027 2.47585 D8 0.45139 0.00000 -0.00034 0.00006 -0.00028 0.45111 D9 -1.71768 0.00000 -0.00028 0.00004 -0.00025 -1.71792 D10 1.07358 0.00000 -0.00008 0.00015 0.00007 1.07365 D11 -3.11322 0.00000 -0.00011 0.00014 0.00003 -3.11319 D12 -1.01119 0.00000 -0.00011 0.00013 0.00002 -1.01117 D13 3.09662 0.00000 -0.00006 0.00015 0.00009 3.09671 D14 -1.09018 0.00000 -0.00009 0.00013 0.00005 -1.09013 D15 1.01185 0.00000 -0.00008 0.00012 0.00004 1.01189 D16 -1.04067 0.00000 -0.00010 0.00013 0.00003 -1.04064 D17 1.05571 0.00000 -0.00013 0.00012 -0.00001 1.05570 D18 -3.12544 0.00000 -0.00013 0.00011 -0.00002 -3.12546 D19 -3.01707 0.00000 -0.00006 -0.00003 -0.00010 -3.01716 D20 -0.99903 0.00000 -0.00003 -0.00004 -0.00008 -0.99911 D21 1.13585 0.00000 -0.00007 0.00001 -0.00006 1.13579 D22 -0.91284 0.00000 -0.00004 -0.00005 -0.00009 -0.91294 D23 1.10519 0.00000 -0.00001 -0.00006 -0.00007 1.10512 D24 -3.04311 0.00000 -0.00005 -0.00001 -0.00006 -3.04317 D25 1.10164 0.00000 -0.00002 -0.00004 -0.00006 1.10159 D26 3.11967 0.00000 0.00001 -0.00005 -0.00004 3.11964 D27 -1.02863 0.00000 -0.00002 0.00000 -0.00002 -1.02865 D28 -3.02403 0.00000 0.00017 0.00009 0.00026 -3.02377 D29 -0.99430 0.00000 0.00015 0.00008 0.00023 -0.99407 D30 1.15781 0.00000 0.00015 0.00009 0.00024 1.15805 D31 1.12547 0.00000 0.00018 0.00012 0.00030 1.12577 D32 -3.12798 0.00000 0.00016 0.00011 0.00027 -3.12771 D33 -0.97587 0.00000 0.00016 0.00012 0.00028 -0.97559 D34 -0.89639 0.00000 0.00015 0.00013 0.00028 -0.89611 D35 1.13335 0.00000 0.00012 0.00012 0.00024 1.13359 D36 -2.99773 0.00000 0.00013 0.00013 0.00026 -2.99747 D37 3.08180 0.00000 0.00018 -0.00020 -0.00003 3.08177 D38 -1.10435 0.00000 0.00017 -0.00021 -0.00004 -1.10439 D39 0.99388 0.00000 0.00017 -0.00021 -0.00004 0.99383 D40 0.98375 0.00000 0.00016 -0.00019 -0.00003 0.98371 D41 3.08078 0.00000 0.00015 -0.00019 -0.00005 3.08073 D42 -1.10418 0.00000 0.00015 -0.00020 -0.00005 -1.10423 D43 -1.04844 0.00000 0.00014 -0.00020 -0.00006 -1.04850 D44 1.04859 0.00000 0.00013 -0.00020 -0.00007 1.04852 D45 -3.13636 0.00000 0.00013 -0.00021 -0.00008 -3.13644 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-5.552298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5432 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0857 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5455 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0851 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0823 -DE/DX = 0.0 ! ! R10 R(7,10) 1.085 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0865 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5428 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0836 -DE/DX = 0.0 ! ! R16 R(14,17) 1.5415 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0848 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0831 -DE/DX = 0.0 ! ! R19 R(17,20) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0083 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.9949 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4835 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6354 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.7532 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7139 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6649 -DE/DX = 0.0 ! ! A9 A(1,4,11) 114.3325 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.4471 -DE/DX = 0.0 ! ! A11 A(5,4,11) 107.191 -DE/DX = 0.0 ! ! A12 A(6,4,11) 110.1571 -DE/DX = 0.0 ! ! A13 A(1,7,8) 110.2242 -DE/DX = 0.0 ! ! A14 A(1,7,9) 111.538 -DE/DX = 0.0 ! ! A15 A(1,7,10) 110.7228 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.1199 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.0087 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1095 -DE/DX = 0.0 ! ! A19 A(4,11,12) 108.6839 -DE/DX = 0.0 ! ! A20 A(4,11,13) 108.0914 -DE/DX = 0.0 ! ! A21 A(4,11,14) 115.6826 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.855 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.3167 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.8701 -DE/DX = 0.0 ! ! A25 A(11,14,15) 108.2796 -DE/DX = 0.0 ! ! A26 A(11,14,16) 110.0035 -DE/DX = 0.0 ! ! A27 A(11,14,17) 113.0726 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.7366 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.6093 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.9172 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.7311 -DE/DX = 0.0 ! ! A32 A(14,17,19) 111.4297 -DE/DX = 0.0 ! ! A33 A(14,17,20) 110.347 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.9359 -DE/DX = 0.0 ! ! A35 A(18,17,20) 108.0859 -DE/DX = 0.0 ! ! A36 A(19,17,20) 108.1949 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 21.3011 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -94.7074 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 141.0143 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -95.0953 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 148.8963 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 24.618 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 141.8712 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 25.8627 -DE/DX = 0.0 ! ! D9 D(7,1,4,11) -98.4155 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 61.5116 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -178.3744 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -57.9369 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 177.4233 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -62.4626 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 57.9748 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) -59.6262 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 60.4879 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -179.0747 -DE/DX = 0.0 ! ! D19 D(1,4,11,12) -172.8651 -DE/DX = 0.0 ! ! D20 D(1,4,11,13) -57.2405 -DE/DX = 0.0 ! ! D21 D(1,4,11,14) 65.0793 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) -52.3019 -DE/DX = 0.0 ! ! D23 D(5,4,11,13) 63.3228 -DE/DX = 0.0 ! ! D24 D(5,4,11,14) -174.3575 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 63.1195 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) 178.7442 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -58.9361 -DE/DX = 0.0 ! ! D28 D(4,11,14,15) -173.2644 -DE/DX = 0.0 ! ! D29 D(4,11,14,16) -56.9691 -DE/DX = 0.0 ! ! D30 D(4,11,14,17) 66.3378 -DE/DX = 0.0 ! ! D31 D(12,11,14,15) 64.4845 -DE/DX = 0.0 ! ! D32 D(12,11,14,16) -179.2201 -DE/DX = 0.0 ! ! D33 D(12,11,14,17) -55.9132 -DE/DX = 0.0 ! ! D34 D(13,11,14,15) -51.3594 -DE/DX = 0.0 ! ! D35 D(13,11,14,16) 64.936 -DE/DX = 0.0 ! ! D36 D(13,11,14,17) -171.7571 -DE/DX = 0.0 ! ! D37 D(11,14,17,18) 176.5741 -DE/DX = 0.0 ! ! D38 D(11,14,17,19) -63.2748 -DE/DX = 0.0 ! ! D39 D(11,14,17,20) 56.9449 -DE/DX = 0.0 ! ! D40 D(15,14,17,18) 56.3645 -DE/DX = 0.0 ! ! D41 D(15,14,17,19) 176.5156 -DE/DX = 0.0 ! ! D42 D(15,14,17,20) -63.2647 -DE/DX = 0.0 ! ! D43 D(16,14,17,18) -60.0713 -DE/DX = 0.0 ! ! D44 D(16,14,17,19) 60.0798 -DE/DX = 0.0 ! ! D45 D(16,14,17,20) -179.7005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333212 1.221425 -2.309589 2 1 0 -1.630636 0.189456 -2.464226 3 1 0 -2.242432 1.783398 -2.120341 4 6 0 -0.656005 1.751929 -3.602783 5 1 0 -0.970089 1.134603 -4.438885 6 1 0 0.419767 1.638442 -3.524350 7 6 0 -0.422691 1.273729 -1.064768 8 1 0 0.469059 0.677217 -1.226974 9 1 0 -0.113979 2.286555 -0.840567 10 1 0 -0.937538 0.877876 -0.195622 11 6 0 -1.013060 3.213866 -3.954878 12 1 0 -0.597502 3.448256 -4.931485 13 1 0 -2.093373 3.284537 -4.046978 14 6 0 -0.526878 4.280943 -2.952277 15 1 0 -0.940866 5.240216 -3.248362 16 1 0 -0.915216 4.065158 -1.963881 17 6 0 1.008722 4.403594 -2.897887 18 1 0 1.306586 5.203092 -2.227972 19 1 0 1.466746 3.486832 -2.547511 20 1 0 1.404709 4.624985 -3.883663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085051 0.000000 3 H 1.085499 1.741609 0.000000 4 C 1.553188 2.165073 2.171491 0.000000 5 H 2.161781 2.286680 2.723130 1.085729 0.000000 6 H 2.173127 2.725359 3.013230 1.084582 1.738370 7 C 1.543167 2.143189 2.164591 2.593189 3.421062 8 H 2.171727 2.485442 3.061686 2.839937 3.549186 9 H 2.186105 3.055215 2.534028 2.865214 3.873992 10 H 2.177945 2.469994 2.495448 3.528736 4.251147 11 C 2.603707 3.427900 2.631182 1.545548 2.135286 12 H 3.517724 4.215983 3.657879 2.155550 2.394674 13 H 2.802284 3.506959 2.446951 2.147609 2.457148 14 C 3.228602 4.265764 3.142129 2.614525 3.507976 15 H 4.145589 5.157600 3.862136 3.517798 4.274840 16 H 2.895005 3.972813 2.644317 2.846791 3.836250 17 C 3.994615 4.991316 4.247353 3.209287 4.120276 18 H 4.777957 5.815466 4.929648 4.201476 5.159845 19 H 3.609493 4.524754 4.103920 2.937611 3.879232 20 H 4.643074 5.558960 4.948288 3.546814 4.258016 6 7 8 9 10 6 H 0.000000 7 C 2.625317 0.000000 8 H 2.490847 1.085059 0.000000 9 H 2.812050 1.082306 1.754769 0.000000 10 H 3.674394 1.084981 1.755696 1.754589 0.000000 11 C 2.172627 3.530637 4.009080 3.371525 4.426574 12 H 2.508045 4.439665 4.747589 4.280064 5.399155 13 H 3.049368 3.965868 4.616990 3.898081 4.686248 14 C 2.864649 3.552025 4.117693 2.933834 4.398711 15 H 3.860086 4.557368 5.186025 3.899401 5.324401 16 H 3.179024 2.973729 3.733282 2.251053 3.644997 17 C 2.895754 3.899400 4.119353 3.158302 4.849830 18 H 3.895353 4.447847 4.710307 3.528326 5.279587 19 H 2.338145 3.265934 3.260848 2.617826 4.256597 20 H 3.165226 4.745153 4.849568 4.127359 5.755745 11 12 13 14 15 11 C 0.000000 12 H 1.086917 0.000000 13 H 1.086532 1.745505 0.000000 14 C 1.542801 2.148399 2.155249 0.000000 15 H 2.147201 2.482322 2.406396 1.085936 0.000000 16 H 2.167566 3.047652 2.517284 1.083650 1.741066 17 C 2.572992 2.761910 3.492233 1.541451 2.150270 18 H 3.509984 3.743526 4.306897 2.176366 2.468525 19 H 2.864372 3.153718 3.868303 2.183800 3.059761 20 H 2.800346 2.547836 3.749673 2.171836 2.506758 16 17 18 19 20 16 H 0.000000 17 C 2.165281 0.000000 18 H 2.510188 1.084761 0.000000 19 H 2.519688 1.083052 1.753085 0.000000 20 H 3.062845 1.085161 1.756459 1.756286 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -1.728994 0.334246 0.211311 2 1 0 -2.667980 0.786319 -0.090798 3 1 0 -1.581551 0.589293 1.256070 4 6 0 -0.578850 0.941707 -0.637542 5 1 0 -0.906477 1.897552 -1.034819 6 1 0 -0.381148 0.305082 -1.493078 7 6 0 -1.867839 -1.195741 0.065630 8 1 0 -2.060921 -1.457996 -0.969404 9 1 0 -0.967998 -1.708136 0.380470 10 1 0 -2.693464 -1.565100 0.664880 11 6 0 0.726725 1.197304 0.149136 12 1 0 1.420267 1.734715 -0.492407 13 1 0 0.495118 1.854362 0.982913 14 6 0 1.439763 -0.060255 0.687983 15 1 0 2.266008 0.259445 1.315969 16 1 0 0.766448 -0.625199 1.321845 17 6 0 1.993196 -0.966385 -0.429475 18 1 0 2.537387 -1.805427 -0.009274 19 1 0 1.197528 -1.361498 -1.048990 20 1 0 2.672783 -0.408668 -1.065626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6298106 2.1588564 1.7479079 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.15716 -11.15654 -11.15559 -11.15470 -11.14843 Alpha occ. eigenvalues -- -11.14808 -1.08409 -1.02985 -0.96230 -0.88413 Alpha occ. eigenvalues -- -0.81901 -0.76308 -0.64392 -0.62389 -0.58918 Alpha occ. eigenvalues -- -0.58482 -0.55235 -0.53741 -0.52651 -0.48649 Alpha occ. eigenvalues -- -0.48276 -0.47763 -0.44675 -0.43716 -0.43597 Alpha virt. eigenvalues -- 0.24744 0.29071 0.29554 0.30130 0.31664 Alpha virt. eigenvalues -- 0.33967 0.34226 0.34871 0.36541 0.37602 Alpha virt. eigenvalues -- 0.37881 0.38432 0.40960 0.41516 0.42887 Alpha virt. eigenvalues -- 0.44684 0.45661 0.48574 0.51560 0.84968 Alpha virt. eigenvalues -- 0.88420 0.92260 0.97802 0.98527 0.99861 Alpha virt. eigenvalues -- 1.02234 1.04346 1.07125 1.07959 1.09091 Alpha virt. eigenvalues -- 1.11984 1.14862 1.15532 1.23371 1.26609 Alpha virt. eigenvalues -- 1.28776 1.33498 1.34043 1.36744 1.38038 Alpha virt. eigenvalues -- 1.38359 1.39728 1.41503 1.43157 1.45025 Alpha virt. eigenvalues -- 1.45505 1.47108 1.48202 1.49730 1.54542 Alpha virt. eigenvalues -- 1.61840 1.89068 1.98482 2.17755 2.41640 Alpha virt. eigenvalues -- 2.56647 2.58585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450023 0.390965 0.386967 0.235550 -0.043237 -0.044876 2 H 0.390965 0.518262 -0.027860 -0.042726 -0.004096 0.001187 3 H 0.386967 -0.027860 0.521774 -0.045464 0.001295 0.002877 4 C 0.235550 -0.042726 -0.045464 5.465703 0.391874 0.385712 5 H -0.043237 -0.004096 0.001295 0.391874 0.516126 -0.027472 6 H -0.044876 0.001187 0.002877 0.385712 -0.027472 0.518768 7 C 0.249101 -0.046359 -0.043266 -0.069921 0.002961 -0.004965 8 H -0.045201 -0.001983 0.003077 -0.001581 -0.000003 0.002363 9 H -0.043688 0.003056 -0.001927 -0.000619 -0.000032 0.000239 10 H -0.041209 -0.001619 -0.001253 0.003273 -0.000060 0.000084 11 C -0.069943 0.002834 -0.004851 0.254042 -0.045215 -0.042314 12 H 0.003395 -0.000058 0.000096 -0.044973 -0.002151 -0.000905 13 H -0.002278 -0.000011 0.002683 -0.047638 -0.001459 0.003161 14 C 0.001595 -0.000011 0.000450 -0.072646 0.003311 -0.002680 15 H -0.000116 0.000001 -0.000059 0.003293 -0.000046 -0.000034 16 H 0.001508 0.000014 0.000703 -0.003045 -0.000032 0.000163 17 C 0.000026 -0.000006 0.000009 0.000558 -0.000051 0.001380 18 H -0.000003 0.000000 0.000001 -0.000023 0.000000 -0.000003 19 H -0.000135 0.000000 -0.000005 0.001086 -0.000001 0.000426 20 H 0.000009 0.000000 0.000000 0.000072 -0.000015 0.000083 7 8 9 10 11 12 1 C 0.249101 -0.045201 -0.043688 -0.041209 -0.069943 0.003395 2 H -0.046359 -0.001983 0.003056 -0.001619 0.002834 -0.000058 3 H -0.043266 0.003077 -0.001927 -0.001253 -0.004851 0.000096 4 C -0.069921 -0.001581 -0.000619 0.003273 0.254042 -0.044973 5 H 0.002961 -0.000003 -0.000032 -0.000060 -0.045215 -0.002151 6 H -0.004965 0.002363 0.000239 0.000084 -0.042314 -0.000905 7 C 5.368062 0.377575 0.375800 0.378483 0.003306 -0.000101 8 H 0.377575 0.524032 -0.027540 -0.026570 0.000013 0.000002 9 H 0.375800 -0.027540 0.512269 -0.026112 0.000348 -0.000008 10 H 0.378483 -0.026570 -0.026112 0.517516 -0.000085 0.000001 11 C 0.003306 0.000013 0.000348 -0.000085 5.434508 0.387619 12 H -0.000101 0.000002 -0.000008 0.000001 0.387619 0.527806 13 H 0.000036 0.000002 0.000012 0.000001 0.389163 -0.026564 14 C -0.001537 0.000048 -0.000718 0.000014 0.253746 -0.047651 15 H 0.000034 -0.000001 0.000039 0.000000 -0.044278 -0.001509 16 H -0.000988 0.000024 0.001316 0.000040 -0.042586 0.003238 17 C -0.000303 -0.000027 -0.000059 0.000010 -0.079658 -0.002044 18 H 0.000004 0.000000 0.000027 0.000000 0.003231 -0.000036 19 H 0.000564 0.000077 0.000634 -0.000002 -0.001474 0.000032 20 H 0.000002 0.000000 0.000005 0.000000 -0.001252 0.002823 13 14 15 16 17 18 1 C -0.002278 0.001595 -0.000116 0.001508 0.000026 -0.000003 2 H -0.000011 -0.000011 0.000001 0.000014 -0.000006 0.000000 3 H 0.002683 0.000450 -0.000059 0.000703 0.000009 0.000001 4 C -0.047638 -0.072646 0.003293 -0.003045 0.000558 -0.000023 5 H -0.001459 0.003311 -0.000046 -0.000032 -0.000051 0.000000 6 H 0.003161 -0.002680 -0.000034 0.000163 0.001380 -0.000003 7 C 0.000036 -0.001537 0.000034 -0.000988 -0.000303 0.000004 8 H 0.000002 0.000048 -0.000001 0.000024 -0.000027 0.000000 9 H 0.000012 -0.000718 0.000039 0.001316 -0.000059 0.000027 10 H 0.000001 0.000014 0.000000 0.000040 0.000010 0.000000 11 C 0.389163 0.253746 -0.044278 -0.042586 -0.079658 0.003231 12 H -0.026564 -0.047651 -0.001509 0.003238 -0.002044 -0.000036 13 H 0.525257 -0.044026 -0.002280 -0.000959 0.003397 -0.000049 14 C -0.044026 5.445242 0.389815 0.383775 0.250481 -0.040248 15 H -0.002280 0.389815 0.522262 -0.028128 -0.045402 -0.001786 16 H -0.000959 0.383775 -0.028128 0.520060 -0.043810 -0.001172 17 C 0.003397 0.250481 -0.045402 -0.043810 5.369928 0.380145 18 H -0.000049 -0.040248 -0.001786 -0.001172 0.380145 0.514013 19 H -0.000044 -0.042873 0.003046 -0.002195 0.376277 -0.026783 20 H -0.000028 -0.045473 -0.001726 0.003121 0.377007 -0.026375 19 20 1 C -0.000135 0.000009 2 H 0.000000 0.000000 3 H -0.000005 0.000000 4 C 0.001086 0.000072 5 H -0.000001 -0.000015 6 H 0.000426 0.000083 7 C 0.000564 0.000002 8 H 0.000077 0.000000 9 H 0.000634 0.000005 10 H -0.000002 0.000000 11 C -0.001474 -0.001252 12 H 0.000032 0.002823 13 H -0.000044 -0.000028 14 C -0.042873 -0.045473 15 H 0.003046 -0.001726 16 H -0.002195 0.003121 17 C 0.376277 0.377007 18 H -0.026783 -0.026375 19 H 0.515854 -0.027254 20 H -0.027254 0.522579 Mulliken atomic charges: 1 1 C -0.428456 2 H 0.208412 3 H 0.204753 4 C -0.412527 5 H 0.208301 6 H 0.206806 7 C -0.588487 8 H 0.195692 9 H 0.206958 10 H 0.197490 11 C -0.397155 12 H 0.200988 13 H 0.201622 14 C -0.430614 15 H 0.206875 16 H 0.208954 17 C -0.587861 18 H 0.199056 19 H 0.202771 20 H 0.196421 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015290 4 C 0.002580 7 C 0.011652 11 C 0.005455 14 C -0.014784 17 C 0.010387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 807.4241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0187 Y= 0.0742 Z= 0.0193 Tot= 0.0789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3321 YY= -42.5701 ZZ= -42.2310 XY= -0.0238 XZ= 0.0929 YZ= -0.1277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0456 YY= -0.1924 ZZ= 0.1468 XY= -0.0238 XZ= 0.0929 YZ= -0.1277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2044 YYY= 0.6997 ZZZ= 0.1004 XYY= 0.1987 XXY= 0.7365 XXZ= 0.2640 XZZ= -0.3853 YZZ= 0.0435 YYZ= 0.1707 XYZ= -0.3632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -674.3224 YYYY= -308.3275 ZZZZ= -138.5432 XXXY= 1.1535 XXXZ= 0.0633 YYYX= -4.1520 YYYZ= -2.4022 ZZZX= 0.0588 ZZZY= 2.1151 XXYY= -163.1242 XXZZ= -134.7966 YYZZ= -72.8346 XXYZ= -3.8058 YYXZ= 1.2334 ZZXY= 2.1780 N-N= 2.558636494013D+02 E-N=-1.054982857092D+03 KE= 2.337041259184D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H14|FYL10|27-Nov-2012|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,-1.3332119875,1.221 4252907,-2.309589454|H,-1.6306361971,0.1894556226,-2.4642255093|H,-2.2 424319357,1.7833975551,-2.1203412706|C,-0.6560054568,1.7519289459,-3.6 027826411|H,-0.9700890356,1.1346027664,-4.4388854542|H,0.4197674291,1. 6384420939,-3.524349591|C,-0.4226907979,1.2737285546,-1.0647684193|H,0 .4690589238,0.6772172661,-1.2269741914|H,-0.1139791172,2.2865553995,-0 .8405674993|H,-0.9375382641,0.8778758938,-0.1956217618|C,-1.0130604299 ,3.213865769,-3.9548776796|H,-0.5975018115,3.4482557928,-4.9314848876| H,-2.0933729673,3.2845374087,-4.0469781462|C,-0.5268783676,4.280942759 8,-2.9522771691|H,-0.9408658262,5.2402159873,-3.2483617143|H,-0.915215 7405,4.0651581037,-1.9638808272|C,1.0087220677,4.4035939956,-2.8978866 461|H,1.3065864645,5.2030923376,-2.2279720158|H,1.4667456914,3.4868320 78,-2.5475113905|H,1.4047087483,4.624984819,-3.8836631416||Version=EM6 4W-G09RevC.01|State=1-A|HF=-234.0635157|RMSD=6.917e-009|RMSF=1.041e-00 5|Dipole=-0.024152,-0.0075976,-0.017976|Quadrupole=-0.0815741,0.118143 7,-0.0365696,-0.0581855,-0.1134735,0.0601517|PG=C01 [X(C6H14)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:17:05 2012.