Entering Link 1 = C:\G09W\l1.exe PID= 3656. 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 -0.36672 2.45028 0.14792 H -0.14411 2.96351 1.06003 H -0.10404 3.07042 -0.68354 C -1.69131 2.16789 0.10017 H -1.82798 1.10884 0.03209 H -2.16592 2.53248 0.98714 H -2.12585 2.63938 -0.75643 C 0.44006 1.13998 0.08613 H 0.21745 0.62674 -0.82598 H 1.48589 1.36294 0.12383 C 0.062 0.24744 1.28281 H 0.62255 -0.66297 1.23987 H 0.2846 0.76067 2.19492 C -1.44322 -0.07346 1.22854 H -1.7059 -0.6936 2.06001 H -1.66583 -0.58669 0.31644 C -2.15318 1.07961 1.28293 H -2.74948 1.17331 0.39945 H -2.78955 1.06641 2.14301 H -1.48105 1.90951 1.34926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,8) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,20) 1.2927 estimate D2E/DX2 ! ! R9 R(5,17) 1.2927 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(8,11) 1.54 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.54 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.3552 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! R21 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(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(1,4,20) 81.2934 estimate D2E/DX2 ! ! A11 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(5,4,20) 83.3633 estimate D2E/DX2 ! ! A14 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A15 A(6,4,20) 48.6466 estimate D2E/DX2 ! ! A16 A(7,4,20) 158.0714 estimate D2E/DX2 ! ! A17 A(4,5,17) 89.5962 estimate D2E/DX2 ! ! A18 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,8,11) 109.4712 estimate D2E/DX2 ! ! A21 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A22 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A24 A(8,11,12) 109.4712 estimate D2E/DX2 ! ! A25 A(8,11,13) 109.4712 estimate D2E/DX2 ! ! A26 A(8,11,14) 109.4712 estimate D2E/DX2 ! ! A27 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A28 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A29 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A30 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A31 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A32 A(11,14,17) 109.4712 estimate D2E/DX2 ! ! A33 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A34 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A35 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A36 A(5,17,14) 81.2934 estimate D2E/DX2 ! ! A37 A(5,17,18) 48.6466 estimate D2E/DX2 ! ! A38 A(5,17,19) 158.0714 estimate D2E/DX2 ! ! A39 A(5,17,20) 83.3633 estimate D2E/DX2 ! ! A40 A(14,17,18) 109.4712 estimate D2E/DX2 ! ! A41 A(14,17,19) 109.4712 estimate D2E/DX2 ! ! A42 A(14,17,20) 109.4712 estimate D2E/DX2 ! ! A43 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A44 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A45 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A46 A(4,20,17) 89.5962 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 120.0 estimate D2E/DX2 ! ! D4 D(2,1,4,20) -40.2624 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -120.0 estimate D2E/DX2 ! ! D7 D(3,1,4,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,4,20) -160.2624 estimate D2E/DX2 ! ! D9 D(8,1,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(8,1,4,6) 120.0 estimate D2E/DX2 ! ! D11 D(8,1,4,7) -120.0 estimate D2E/DX2 ! ! D12 D(8,1,4,20) 79.7376 estimate D2E/DX2 ! ! D13 D(2,1,8,9) -180.0 estimate D2E/DX2 ! ! D14 D(2,1,8,10) -60.0 estimate D2E/DX2 ! ! D15 D(2,1,8,11) 60.0 estimate D2E/DX2 ! ! D16 D(3,1,8,9) -60.0 estimate D2E/DX2 ! ! D17 D(3,1,8,10) 60.0 estimate D2E/DX2 ! ! D18 D(3,1,8,11) 180.0 estimate D2E/DX2 ! ! D19 D(4,1,8,9) 60.0 estimate D2E/DX2 ! ! D20 D(4,1,8,10) 180.0 estimate D2E/DX2 ! ! D21 D(4,1,8,11) -60.0 estimate D2E/DX2 ! ! D22 D(1,4,5,17) 103.4219 estimate D2E/DX2 ! ! D23 D(6,4,5,17) -16.5781 estimate D2E/DX2 ! ! D24 D(7,4,5,17) -136.5781 estimate D2E/DX2 ! ! D25 D(20,4,5,17) 25.1214 estimate D2E/DX2 ! ! D26 D(1,4,20,17) -141.7934 estimate D2E/DX2 ! ! D27 D(5,4,20,17) -30.8581 estimate D2E/DX2 ! ! D28 D(6,4,20,17) 92.4724 estimate D2E/DX2 ! ! D29 D(7,4,20,17) 96.7008 estimate D2E/DX2 ! ! D30 D(4,5,17,14) -141.7934 estimate D2E/DX2 ! ! D31 D(4,5,17,18) 92.4724 estimate D2E/DX2 ! ! D32 D(4,5,17,19) 96.7008 estimate D2E/DX2 ! ! D33 D(4,5,17,20) -30.8581 estimate D2E/DX2 ! ! D34 D(1,8,11,12) 180.0 estimate D2E/DX2 ! ! D35 D(1,8,11,13) -60.0 estimate D2E/DX2 ! ! D36 D(1,8,11,14) 60.0 estimate D2E/DX2 ! ! D37 D(9,8,11,12) 60.0 estimate D2E/DX2 ! ! D38 D(9,8,11,13) 180.0 estimate D2E/DX2 ! ! D39 D(9,8,11,14) -60.0 estimate D2E/DX2 ! ! D40 D(10,8,11,12) -60.0 estimate D2E/DX2 ! ! D41 D(10,8,11,13) 60.0 estimate D2E/DX2 ! ! D42 D(10,8,11,14) -180.0 estimate D2E/DX2 ! ! D43 D(8,11,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(8,11,14,16) 60.0 estimate D2E/DX2 ! ! D45 D(8,11,14,17) -60.0 estimate D2E/DX2 ! ! D46 D(12,11,14,15) 60.0 estimate D2E/DX2 ! ! D47 D(12,11,14,16) -60.0 estimate D2E/DX2 ! ! D48 D(12,11,14,17) 180.0 estimate D2E/DX2 ! ! D49 D(13,11,14,15) -60.0 estimate D2E/DX2 ! ! D50 D(13,11,14,16) 180.0 estimate D2E/DX2 ! ! D51 D(13,11,14,17) 60.0 estimate D2E/DX2 ! ! D52 D(11,14,17,5) 79.7376 estimate D2E/DX2 ! ! D53 D(11,14,17,18) 120.0 estimate D2E/DX2 ! ! D54 D(11,14,17,19) -120.0 estimate D2E/DX2 ! ! D55 D(11,14,17,20) 0.0 estimate D2E/DX2 ! ! D56 D(15,14,17,5) -160.2624 estimate D2E/DX2 ! ! D57 D(15,14,17,18) -120.0 estimate D2E/DX2 ! ! D58 D(15,14,17,19) 0.0 estimate D2E/DX2 ! ! D59 D(15,14,17,20) 120.0 estimate D2E/DX2 ! ! D60 D(16,14,17,5) -40.2624 estimate D2E/DX2 ! ! D61 D(16,14,17,18) 0.0 estimate D2E/DX2 ! ! D62 D(16,14,17,19) 120.0 estimate D2E/DX2 ! ! D63 D(16,14,17,20) -120.0 estimate D2E/DX2 ! ! D64 D(5,17,20,4) 25.1214 estimate D2E/DX2 ! ! D65 D(14,17,20,4) 103.4219 estimate D2E/DX2 ! ! D66 D(18,17,20,4) -16.5781 estimate D2E/DX2 ! ! D67 D(19,17,20,4) -136.5781 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366717 2.450281 0.147925 2 1 0 -0.144110 2.963515 1.060031 3 1 0 -0.104040 3.070419 -0.683538 4 6 0 -1.691307 2.167888 0.100169 5 1 0 -1.827979 1.108838 0.032094 6 1 0 -2.165922 2.532479 0.987139 7 1 0 -2.125852 2.639383 -0.756430 8 6 0 0.440055 1.139976 0.086126 9 1 0 0.217449 0.626743 -0.825980 10 1 0 1.485888 1.362940 0.123832 11 6 0 0.061998 0.247441 1.282811 12 1 0 0.622547 -0.662966 1.239873 13 1 0 0.284604 0.760675 2.194917 14 6 0 -1.443219 -0.073460 1.228543 15 1 0 -1.705896 -0.693598 2.060006 16 1 0 -1.665826 -0.586694 0.316437 17 6 0 -2.153178 1.079608 1.282926 18 1 0 -2.749484 1.173313 0.399445 19 1 0 -2.789554 1.066409 2.143014 20 1 0 -1.481045 1.909511 1.349257 --------------------------------------------------------------------- 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 1.355200 1.987002 1.987002 0.000000 5 H 1.987002 2.707748 2.707748 1.070000 0.000000 6 H 1.987002 2.068533 2.707748 1.070000 1.747303 7 H 1.987002 2.707748 2.068533 1.070000 1.747303 8 C 1.540000 2.148263 2.148263 2.366327 2.268892 9 H 2.148263 3.024610 2.468846 2.622257 2.269908 10 H 2.148263 2.468846 2.468846 3.277662 3.324861 11 C 2.514809 2.732978 3.444314 2.856717 2.424523 12 H 3.444314 3.710993 4.262112 3.829697 3.256240 13 H 2.732978 2.514809 3.710993 3.205065 3.043358 14 C 2.948875 3.307461 3.915793 2.521590 1.725503 15 H 3.915793 4.100439 4.925525 3.468325 2.715899 16 H 3.307461 3.933514 4.100439 2.763176 1.726839 17 C 2.521590 2.763176 3.468325 1.672301 1.292745 18 H 2.715049 3.229423 3.430778 1.482729 0.994120 19 H 3.430106 3.430778 4.383770 2.567609 2.320002 20 H 1.725503 1.726839 2.715899 1.292745 1.579986 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.089013 3.089013 0.000000 9 H 3.549603 3.089760 1.070000 0.000000 10 H 3.930500 3.930500 1.070000 1.747303 0.000000 11 C 3.205065 3.829697 1.540000 2.148263 2.148263 12 H 4.248564 4.737555 2.148263 2.468846 2.468846 13 H 3.256240 4.248564 2.148263 3.024610 2.468846 14 C 2.715049 3.430106 2.514809 2.732978 3.444314 15 H 3.430778 4.383770 3.444314 3.710993 4.262112 16 H 3.229423 3.430778 2.732978 2.514809 3.710993 17 C 1.482729 2.567609 2.856717 3.205065 3.829697 18 H 1.591622 1.968331 3.205065 3.256240 4.248564 19 H 1.968331 3.364748 3.829697 4.248564 4.737555 20 H 0.994120 2.320002 2.424523 3.043358 3.256240 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 2.468846 3.024610 1.070000 1.747303 17 C 2.366327 3.277662 2.622257 1.355200 1.987002 18 H 3.089013 3.930500 3.549603 1.987002 2.707748 19 H 3.089013 3.930500 3.089760 1.987002 2.068533 20 H 2.268892 3.324861 2.269908 1.987002 2.707748 16 17 18 19 20 16 H 0.000000 17 C 1.987002 0.000000 18 H 2.068533 1.070000 0.000000 19 H 2.707748 1.070000 1.747303 0.000000 20 H 2.707748 1.070000 1.747303 1.747303 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628702 -1.333679 -0.004024 2 1 0 0.244949 -1.951444 -0.004024 3 1 0 -1.502354 -1.951444 -0.004024 4 6 0 -0.628702 -0.551254 -1.110540 5 1 0 -0.628702 0.478354 -0.819323 6 1 0 0.244949 -0.757176 -1.692974 7 1 0 -1.502354 -0.757176 -1.692974 8 6 0 -0.628702 -0.444560 1.253381 9 1 0 -1.502354 0.173205 1.253381 10 1 0 -0.628702 -1.062324 2.127032 11 6 0 0.628702 0.444560 1.253381 12 1 0 0.628702 1.062324 2.127032 13 1 0 1.502354 -0.173205 1.253381 14 6 0 0.628702 1.333679 -0.004024 15 1 0 1.502354 1.951444 -0.004024 16 1 0 -0.244949 1.951444 -0.004024 17 6 0 0.628702 0.551254 -1.110540 18 1 0 -0.244949 0.757176 -1.692974 19 1 0 1.502354 0.757176 -1.692974 20 1 0 0.628702 -0.478354 -0.819323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7230943 4.2423410 2.5646678 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 293.3084736100 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -233.368816153 A.U. after 13 cycles Convg = 0.2599D-08 -V/T = 1.9855 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.15331 -11.15312 -11.14099 -11.14097 -11.12762 Alpha occ. eigenvalues -- -11.12724 -1.28957 -1.07195 -1.06342 -0.89090 Alpha occ. eigenvalues -- -0.85927 -0.82562 -0.71840 -0.71175 -0.66206 Alpha occ. eigenvalues -- -0.60830 -0.57844 -0.56846 -0.54626 -0.50717 Alpha occ. eigenvalues -- -0.48884 -0.44467 -0.43076 -0.40105 -0.23444 Alpha virt. eigenvalues -- 0.23848 0.26723 0.26899 0.29034 0.31253 Alpha virt. eigenvalues -- 0.32215 0.36005 0.36165 0.36850 0.38041 Alpha virt. eigenvalues -- 0.39917 0.40226 0.43217 0.44085 0.47644 Alpha virt. eigenvalues -- 0.49192 0.54492 0.54958 0.58283 0.87284 Alpha virt. eigenvalues -- 0.91987 0.96882 0.97095 1.01128 1.03019 Alpha virt. eigenvalues -- 1.04719 1.07294 1.09110 1.13593 1.16524 Alpha virt. eigenvalues -- 1.19672 1.21783 1.27436 1.30183 1.30518 Alpha virt. eigenvalues -- 1.30560 1.33314 1.34255 1.36135 1.37549 Alpha virt. eigenvalues -- 1.37802 1.40775 1.41901 1.46432 1.46842 Alpha virt. eigenvalues -- 1.48140 1.49930 1.52729 1.59627 1.77400 Alpha virt. eigenvalues -- 1.80033 1.91808 2.21323 2.56697 2.66561 Alpha virt. eigenvalues -- 2.74751 3.01638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.899870 0.393710 0.409691 -0.222148 -0.167703 -0.113614 2 H 0.393710 0.511572 -0.013482 -0.074374 0.009439 -0.003602 3 H 0.409691 -0.013482 0.444765 -0.050922 0.003625 0.001151 4 C -0.222148 -0.074374 -0.050922 7.653459 0.980359 0.890376 5 H -0.167703 0.009439 0.003625 0.980359 1.047422 0.092873 6 H -0.113614 -0.003602 0.001151 0.890376 0.092873 0.877048 7 H -0.018659 0.001406 -0.008785 0.296132 -0.089427 -0.086657 8 C 0.260599 -0.045533 -0.035437 -0.110092 -0.010112 0.009769 9 H -0.048913 0.003204 -0.001120 -0.002920 0.002325 -0.000206 10 H -0.043569 -0.001211 -0.001943 0.007447 0.001156 -0.000021 11 C -0.088612 -0.002298 0.003044 -0.005525 -0.016461 -0.001819 12 H 0.004481 -0.000064 -0.000037 -0.001114 -0.001082 -0.000047 13 H -0.002764 0.003309 -0.000003 0.000665 0.002151 0.000019 14 C -0.006093 -0.000341 -0.000462 0.084070 0.057658 0.056383 15 H -0.000462 0.000015 0.000004 0.002875 0.001345 -0.000983 16 H -0.000341 0.000055 0.000015 -0.005489 0.008349 -0.001414 17 C 0.084070 -0.005489 0.002875 -1.571673 -0.689437 -0.515313 18 H 0.056383 -0.001414 -0.000983 -0.515313 -0.357638 -0.143994 19 H -0.004525 0.000693 0.000012 0.068629 0.049428 0.039319 20 H 0.057658 0.008349 0.001345 -0.689437 -0.193010 -0.357638 7 8 9 10 11 12 1 C -0.018659 0.260599 -0.048913 -0.043569 -0.088612 0.004481 2 H 0.001406 -0.045533 0.003204 -0.001211 -0.002298 -0.000064 3 H -0.008785 -0.035437 -0.001120 -0.001943 0.003044 -0.000037 4 C 0.296132 -0.110092 -0.002920 0.007447 -0.005525 -0.001114 5 H -0.089427 -0.010112 0.002325 0.001156 -0.016461 -0.001082 6 H -0.086657 0.009769 -0.000206 -0.000021 -0.001819 -0.000047 7 H 0.575586 0.000924 0.000409 -0.000159 0.000001 0.000020 8 C 0.000924 5.491281 0.387882 0.396452 0.261312 -0.041735 9 H 0.000409 0.387882 0.513403 -0.023132 -0.047917 -0.001344 10 H -0.000159 0.396452 -0.023132 0.498217 -0.041735 -0.002771 11 C 0.000001 0.261312 -0.047917 -0.041735 5.491281 0.396452 12 H 0.000020 -0.041735 -0.001344 -0.002771 0.396452 0.498217 13 H -0.000021 -0.047917 0.003411 -0.001344 0.387882 -0.023132 14 C -0.004525 -0.088612 -0.002764 0.004481 0.260599 -0.043569 15 H 0.000012 0.003044 -0.000003 -0.000037 -0.035437 -0.001943 16 H 0.000693 -0.002298 0.003309 -0.000064 -0.045533 -0.001211 17 C 0.068629 -0.005525 0.000665 -0.001114 -0.110092 0.007447 18 H 0.039319 -0.001819 0.000019 -0.000047 0.009769 -0.000021 19 H -0.002279 0.000001 -0.000021 0.000020 0.000924 -0.000159 20 H 0.049428 -0.016461 0.002151 -0.001082 -0.010112 0.001156 13 14 15 16 17 18 1 C -0.002764 -0.006093 -0.000462 -0.000341 0.084070 0.056383 2 H 0.003309 -0.000341 0.000015 0.000055 -0.005489 -0.001414 3 H -0.000003 -0.000462 0.000004 0.000015 0.002875 -0.000983 4 C 0.000665 0.084070 0.002875 -0.005489 -1.571673 -0.515313 5 H 0.002151 0.057658 0.001345 0.008349 -0.689437 -0.357638 6 H 0.000019 0.056383 -0.000983 -0.001414 -0.515313 -0.143994 7 H -0.000021 -0.004525 0.000012 0.000693 0.068629 0.039319 8 C -0.047917 -0.088612 0.003044 -0.002298 -0.005525 -0.001819 9 H 0.003411 -0.002764 -0.000003 0.003309 0.000665 0.000019 10 H -0.001344 0.004481 -0.000037 -0.000064 -0.001114 -0.000047 11 C 0.387882 0.260599 -0.035437 -0.045533 -0.110092 0.009769 12 H -0.023132 -0.043569 -0.001943 -0.001211 0.007447 -0.000021 13 H 0.513403 -0.048913 -0.001120 0.003204 -0.002920 -0.000206 14 C -0.048913 5.899870 0.409691 0.393710 -0.222148 -0.113614 15 H -0.001120 0.409691 0.444765 -0.013482 -0.050922 0.001151 16 H 0.003204 0.393710 -0.013482 0.511572 -0.074374 -0.003602 17 C -0.002920 -0.222148 -0.050922 -0.074374 7.653459 0.890376 18 H -0.000206 -0.113614 0.001151 -0.003602 0.890376 0.877048 19 H 0.000409 -0.018659 -0.008785 0.001406 0.296132 -0.086657 20 H 0.002325 -0.167703 0.003625 0.009439 0.980359 0.092873 19 20 1 C -0.004525 0.057658 2 H 0.000693 0.008349 3 H 0.000012 0.001345 4 C 0.068629 -0.689437 5 H 0.049428 -0.193010 6 H 0.039319 -0.357638 7 H -0.002279 0.049428 8 C 0.000001 -0.016461 9 H -0.000021 0.002151 10 H 0.000020 -0.001082 11 C 0.000924 -0.010112 12 H -0.000159 0.001156 13 H 0.000409 0.002325 14 C -0.018659 -0.167703 15 H -0.008785 0.003625 16 H 0.001406 0.009439 17 C 0.296132 0.980359 18 H -0.086657 0.092873 19 H 0.575586 -0.089427 20 H -0.089427 1.047422 Mulliken atomic charges: 1 1 C -0.449060 2 H 0.216057 3 H 0.246647 4 C -0.735004 5 H 0.268740 6 H 0.258370 7 H 0.177954 8 C -0.405723 9 H 0.211563 10 H 0.210455 11 C -0.405723 12 H 0.210455 13 H 0.211563 14 C -0.449060 15 H 0.246647 16 H 0.216057 17 C -0.735004 18 H 0.258370 19 H 0.177954 20 H 0.268740 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013645 4 C -0.029940 8 C 0.016295 11 C 0.016295 14 C 0.013645 17 C -0.029940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 582.1312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5003 Tot= 0.5003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2312 YY= -42.4410 ZZ= -44.5335 XY= -1.0750 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1707 YY= 0.9609 ZZ= -1.1316 XY= -1.0750 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.6408 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9483 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4782 XYZ= 1.8180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.3163 YYYY= -280.7942 ZZZZ= -347.0913 XXXY= -60.1557 XXXZ= 0.0000 YYYX= -61.9288 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.8974 XXZZ= -91.7042 YYZZ= -104.2510 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.2480 N-N= 2.933084736100D+02 E-N=-1.130668794822D+03 KE= 2.368034177985D+02 Symmetry A KE= 1.189311496615D+02 Symmetry B KE= 1.178722681370D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.148762039 0.033805394 -0.013924296 2 1 0.018147637 0.010084107 0.009022504 3 1 0.013146097 0.009493979 -0.001221620 4 6 -0.033302970 0.196836401 -0.283400691 5 1 0.103082679 0.063703364 -0.162079957 6 1 -0.055868680 0.137234499 -0.103574446 7 1 -0.015103758 0.008750184 -0.037710972 8 6 0.007938145 0.009777958 0.017480035 9 1 -0.000729795 -0.003623753 -0.010226302 10 1 0.011505174 0.000098213 -0.002085617 11 6 -0.001689085 -0.012452212 -0.017500390 12 1 0.007883682 -0.008395575 0.002022462 13 1 0.002173878 0.003005765 0.010221599 14 6 0.078328079 -0.130987455 0.013184597 15 1 0.002214923 -0.016067650 0.001171584 16 1 0.005184714 -0.020069067 -0.009098504 17 6 -0.163823747 -0.112477025 0.284042791 18 1 -0.137277343 -0.054578641 0.104203580 19 1 -0.016549979 0.004795872 0.037814077 20 1 0.025978310 -0.118934358 0.161659567 ------------------------------------------------------------------- Cartesian Forces: Max 0.284042791 RMS 0.085731291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.313694473 RMS 0.059360355 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00557 0.01088 0.01545 0.02266 0.02618 Eigenvalues --- 0.03016 0.03242 0.04274 0.04402 0.04720 Eigenvalues --- 0.04722 0.04958 0.05234 0.05711 0.05910 Eigenvalues --- 0.06213 0.06767 0.07059 0.07095 0.07655 Eigenvalues --- 0.07655 0.07864 0.07864 0.08455 0.08531 Eigenvalues --- 0.09141 0.10505 0.11331 0.11683 0.12245 Eigenvalues --- 0.14080 0.14904 0.16347 0.17531 0.19040 Eigenvalues --- 0.26695 0.27521 0.27656 0.28244 0.34152 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 0.51078 0.51532 RFO step: Lambda=-5.92569980D-01 EMin= 5.56516074D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04690417 RMS(Int)= 0.00120170 Iteration 2 RMS(Cart)= 0.00105103 RMS(Int)= 0.00031085 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00031085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031085 ClnCor: largest displacement from symmetrization is 4.96D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01630 0.00000 0.00660 0.00660 2.02861 R2 2.02201 0.00968 0.00000 0.00392 0.00392 2.02592 R3 2.56096 0.18346 0.00000 0.06490 0.06485 2.62581 R4 2.91018 0.02748 0.00000 0.01017 0.01021 2.92038 R5 2.02201 0.12831 0.00000 0.05330 0.05298 2.07499 R6 2.02201 -0.01431 0.00000 -0.00579 -0.00579 2.01621 R7 2.02201 0.04018 0.00000 0.01626 0.01626 2.03827 R8 2.44293 0.31369 0.00000 0.15784 0.15819 2.60112 R9 2.44293 0.31369 0.00000 0.15784 0.15819 2.60112 R10 2.02201 0.01061 0.00000 0.00429 0.00429 2.02630 R11 2.02201 0.01119 0.00000 0.00453 0.00453 2.02654 R12 2.91018 0.03795 0.00000 0.01343 0.01328 2.92346 R13 2.02201 0.01119 0.00000 0.00453 0.00453 2.02654 R14 2.02201 0.01061 0.00000 0.00429 0.00429 2.02630 R15 2.91018 0.02748 0.00000 0.01017 0.01021 2.92038 R16 2.02201 0.00968 0.00000 0.00392 0.00392 2.02592 R17 2.02201 0.01630 0.00000 0.00660 0.00660 2.02861 R18 2.56096 0.18346 0.00000 0.06490 0.06485 2.62581 R19 2.02201 -0.01431 0.00000 -0.00579 -0.00579 2.01621 R20 2.02201 0.04018 0.00000 0.01626 0.01626 2.03827 R21 2.02201 0.12831 0.00000 0.05330 0.05298 2.07499 A1 1.91063 -0.00259 0.00000 -0.00199 -0.00199 1.90864 A2 1.91063 0.00440 0.00000 0.00387 0.00374 1.91438 A3 1.91063 -0.01075 0.00000 -0.00508 -0.00509 1.90554 A4 1.91063 0.00041 0.00000 -0.00033 -0.00025 1.91039 A5 1.91063 -0.00763 0.00000 -0.00495 -0.00507 1.90556 A6 1.91063 0.01617 0.00000 0.00848 0.00861 1.91924 A7 1.91063 -0.04711 0.00000 -0.01990 -0.01953 1.89110 A8 1.91063 0.03111 0.00000 0.01562 0.01516 1.92579 A9 1.91063 -0.00618 0.00000 -0.00646 -0.00683 1.90381 A10 1.41884 0.00982 0.00000 0.00940 0.00890 1.42773 A11 1.91063 0.02097 0.00000 0.01283 0.01312 1.92375 A12 1.91063 0.04874 0.00000 0.02398 0.02411 1.93474 A13 1.45496 -0.09167 0.00000 -0.04912 -0.04905 1.40591 A14 1.91063 -0.04752 0.00000 -0.02607 -0.02585 1.88478 A15 0.84904 0.09166 0.00000 0.04949 0.04997 0.89901 A16 2.75887 0.04660 0.00000 0.02493 0.02492 2.78379 A17 1.56375 0.10404 0.00000 0.05773 0.05790 1.62165 A18 1.91063 -0.01437 0.00000 -0.00763 -0.00750 1.90313 A19 1.91063 -0.02238 0.00000 -0.00893 -0.00897 1.90166 A20 1.91063 0.06409 0.00000 0.02971 0.02960 1.94024 A21 1.91063 0.00871 0.00000 0.00299 0.00288 1.91351 A22 1.91063 -0.01711 0.00000 -0.00648 -0.00656 1.90407 A23 1.91063 -0.01895 0.00000 -0.00966 -0.00950 1.90113 A24 1.91063 -0.01895 0.00000 -0.00966 -0.00950 1.90113 A25 1.91063 -0.01711 0.00000 -0.00648 -0.00656 1.90407 A26 1.91063 0.06409 0.00000 0.02971 0.02960 1.94024 A27 1.91063 0.00871 0.00000 0.00299 0.00288 1.91351 A28 1.91063 -0.02238 0.00000 -0.00893 -0.00897 1.90166 A29 1.91063 -0.01437 0.00000 -0.00763 -0.00750 1.90313 A30 1.91063 -0.00763 0.00000 -0.00495 -0.00507 1.90556 A31 1.91063 -0.01075 0.00000 -0.00508 -0.00509 1.90554 A32 1.91063 0.01617 0.00000 0.00848 0.00861 1.91924 A33 1.91063 -0.00259 0.00000 -0.00199 -0.00199 1.90864 A34 1.91063 0.00041 0.00000 -0.00033 -0.00025 1.91039 A35 1.91063 0.00440 0.00000 0.00387 0.00374 1.91438 A36 1.41884 0.00982 0.00000 0.00940 0.00890 1.42773 A37 0.84904 0.09166 0.00000 0.04949 0.04997 0.89901 A38 2.75887 0.04660 0.00000 0.02493 0.02492 2.78379 A39 1.45496 -0.09167 0.00000 -0.04912 -0.04905 1.40591 A40 1.91063 0.03111 0.00000 0.01562 0.01516 1.92579 A41 1.91063 -0.00618 0.00000 -0.00646 -0.00683 1.90381 A42 1.91063 -0.04711 0.00000 -0.01990 -0.01953 1.89110 A43 1.91063 -0.04752 0.00000 -0.02607 -0.02585 1.88478 A44 1.91063 0.02097 0.00000 0.01283 0.01312 1.92375 A45 1.91063 0.04874 0.00000 0.02398 0.02411 1.93474 A46 1.56375 0.10404 0.00000 0.05773 0.05790 1.62165 D1 -2.09440 0.02441 0.00000 0.01155 0.01160 -2.08279 D2 0.00000 0.04029 0.00000 0.02464 0.02481 0.02481 D3 2.09440 -0.00265 0.00000 -0.00167 -0.00182 2.09257 D4 -0.70271 -0.06073 0.00000 -0.03365 -0.03366 -0.73637 D5 2.09440 0.02465 0.00000 0.01182 0.01190 2.10630 D6 -2.09440 0.04052 0.00000 0.02491 0.02511 -2.06929 D7 0.00000 -0.00241 0.00000 -0.00140 -0.00152 -0.00152 D8 -2.79711 -0.06050 0.00000 -0.03338 -0.03336 -2.83047 D9 0.00000 0.02384 0.00000 0.01289 0.01299 0.01299 D10 2.09440 0.03972 0.00000 0.02598 0.02619 2.12059 D11 -2.09440 -0.00322 0.00000 -0.00034 -0.00044 -2.09483 D12 1.39168 -0.06131 0.00000 -0.03231 -0.03228 1.35941 D13 -3.14159 0.01455 0.00000 0.00814 0.00814 -3.13346 D14 -1.04720 0.00272 0.00000 0.00167 0.00172 -1.04547 D15 1.04720 0.00506 0.00000 0.00256 0.00263 1.04983 D16 -1.04720 0.00012 0.00000 -0.00044 -0.00044 -1.04764 D17 1.04720 -0.01172 0.00000 -0.00692 -0.00685 1.04035 D18 3.14159 -0.00938 0.00000 -0.00603 -0.00594 3.13565 D19 1.04720 0.00585 0.00000 0.00132 0.00140 1.04860 D20 3.14159 -0.00599 0.00000 -0.00516 -0.00501 3.13658 D21 -1.04720 -0.00365 0.00000 -0.00427 -0.00410 -1.05130 D22 1.80505 -0.05098 0.00000 -0.02803 -0.02758 1.77747 D23 -0.28934 -0.07306 0.00000 -0.04283 -0.04205 -0.33139 D24 -2.38374 -0.05755 0.00000 -0.03344 -0.03345 -2.41719 D25 0.43845 -0.03530 0.00000 -0.02306 -0.02278 0.41567 D26 -2.47476 0.03729 0.00000 0.01847 0.01941 -2.45535 D27 -0.53858 0.00617 0.00000 0.00653 0.00781 -0.53077 D28 1.61395 0.07566 0.00000 0.04591 0.04483 1.65878 D29 1.68775 -0.03444 0.00000 -0.02217 -0.02239 1.66535 D30 -2.47476 0.03729 0.00000 0.01847 0.01941 -2.45535 D31 1.61395 0.07566 0.00000 0.04591 0.04483 1.65878 D32 1.68775 -0.03444 0.00000 -0.02217 -0.02239 1.66535 D33 -0.53858 0.00617 0.00000 0.00653 0.00781 -0.53077 D34 -3.14159 0.01170 0.00000 0.00492 0.00501 -3.13659 D35 -1.04720 0.00028 0.00000 -0.00130 -0.00116 -1.04836 D36 1.04720 0.01146 0.00000 0.00358 0.00378 1.05098 D37 1.04720 0.00052 0.00000 0.00004 0.00006 1.04726 D38 -3.14159 -0.01089 0.00000 -0.00618 -0.00611 3.13549 D39 -1.04720 0.00028 0.00000 -0.00130 -0.00116 -1.04836 D40 -1.04720 0.01193 0.00000 0.00626 0.00623 -1.04097 D41 1.04720 0.00052 0.00000 0.00004 0.00006 1.04726 D42 -3.14159 0.01170 0.00000 0.00492 0.00501 -3.13659 D43 3.14159 -0.00938 0.00000 -0.00603 -0.00594 3.13565 D44 1.04720 0.00506 0.00000 0.00256 0.00263 1.04983 D45 -1.04720 -0.00365 0.00000 -0.00427 -0.00410 -1.05130 D46 1.04720 -0.01172 0.00000 -0.00692 -0.00685 1.04035 D47 -1.04720 0.00272 0.00000 0.00167 0.00172 -1.04547 D48 3.14159 -0.00599 0.00000 -0.00516 -0.00501 3.13658 D49 -1.04720 0.00012 0.00000 -0.00044 -0.00044 -1.04764 D50 -3.14159 0.01455 0.00000 0.00814 0.00814 -3.13346 D51 1.04720 0.00585 0.00000 0.00132 0.00140 1.04860 D52 1.39168 -0.06131 0.00000 -0.03231 -0.03228 1.35941 D53 2.09440 0.03972 0.00000 0.02598 0.02619 2.12059 D54 -2.09440 -0.00322 0.00000 -0.00034 -0.00044 -2.09483 D55 0.00000 0.02384 0.00000 0.01289 0.01299 0.01299 D56 -2.79711 -0.06050 0.00000 -0.03338 -0.03336 -2.83047 D57 -2.09440 0.04052 0.00000 0.02491 0.02511 -2.06929 D58 0.00000 -0.00241 0.00000 -0.00140 -0.00152 -0.00152 D59 2.09440 0.02465 0.00000 0.01182 0.01190 2.10630 D60 -0.70271 -0.06073 0.00000 -0.03365 -0.03366 -0.73637 D61 0.00000 0.04029 0.00000 0.02464 0.02481 0.02481 D62 2.09440 -0.00265 0.00000 -0.00167 -0.00182 2.09257 D63 -2.09440 0.02441 0.00000 0.01155 0.01160 -2.08279 D64 0.43845 -0.03530 0.00000 -0.02306 -0.02278 0.41567 D65 1.80505 -0.05098 0.00000 -0.02803 -0.02758 1.77747 D66 -0.28934 -0.07306 0.00000 -0.04283 -0.04205 -0.33139 D67 -2.38374 -0.05755 0.00000 -0.03344 -0.03345 -2.41719 Item Value Threshold Converged? Maximum Force 0.313694 0.000450 NO RMS Force 0.059360 0.000300 NO Maximum Displacement 0.167265 0.001800 NO RMS Displacement 0.047102 0.001200 NO Predicted change in Energy=-2.205582D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335514 2.475816 0.127613 2 1 0 -0.112830 2.991755 1.042273 3 1 0 -0.039787 3.083812 -0.704389 4 6 0 -1.699627 2.221892 0.053596 5 1 0 -1.846646 1.134988 0.001577 6 1 0 -2.198057 2.620992 0.908369 7 1 0 -2.101361 2.706040 -0.822532 8 6 0 0.451483 1.146347 0.090059 9 1 0 0.233783 0.636759 -0.827924 10 1 0 1.500833 1.361061 0.142958 11 6 0 0.065257 0.234785 1.278830 12 1 0 0.634119 -0.672435 1.220661 13 1 0 0.288646 0.741938 2.196796 14 6 0 -1.440036 -0.113710 1.248744 15 1 0 -1.671108 -0.749374 2.080535 16 1 0 -1.664561 -0.628861 0.334089 17 6 0 -2.197733 1.048231 1.329672 18 1 0 -2.835267 1.135262 0.478599 19 1 0 -2.820502 1.002514 2.209136 20 1 0 -1.512682 1.904888 1.379938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073492 0.000000 3 H 1.072073 1.750611 0.000000 4 C 1.389518 2.021904 2.018048 0.000000 5 H 2.024161 2.745314 2.749735 1.098036 0.000000 6 H 2.024777 2.122160 2.733737 1.066934 1.775941 7 H 2.018414 2.741055 2.099228 1.078605 1.792273 8 C 1.545401 2.151904 2.150876 2.405287 2.299860 9 H 2.149251 3.027174 2.465393 2.650999 2.294447 10 H 2.148275 2.464110 2.461580 3.315413 3.358082 11 C 2.551105 2.772824 3.472916 2.926535 2.469234 12 H 3.470796 3.743800 4.274266 3.896863 3.302596 13 H 2.770817 2.560426 3.742875 3.276705 3.087547 14 C 3.030272 3.383492 3.999946 2.636437 1.811077 15 H 3.999946 4.183571 5.011020 3.596904 2.811352 16 H 3.383492 4.002281 4.183571 2.864734 1.804129 17 C 2.636437 2.864734 3.596904 1.803873 1.376453 18 H 2.858154 3.343046 3.607079 1.628211 1.097689 19 H 3.560691 3.556702 4.533520 2.718381 2.416456 20 H 1.811077 1.804129 2.811352 1.376453 1.613740 6 7 8 9 10 6 H 0.000000 7 H 1.735684 0.000000 8 C 3.140744 3.127696 0.000000 9 H 3.586884 3.120072 1.072272 0.000000 10 H 3.981842 3.964460 1.072397 1.752895 0.000000 11 C 3.309655 3.900905 1.547026 2.151371 2.149321 12 H 4.354929 4.803289 2.149321 2.463932 2.459215 13 H 3.372622 4.322750 2.151371 3.027045 2.463932 14 C 2.858154 3.560691 2.551105 2.770817 3.470796 15 H 3.607079 4.533520 3.472916 3.742875 4.274266 16 H 3.343046 3.556702 2.772824 2.560426 3.743800 17 C 1.628211 2.718381 2.926535 3.276705 3.896863 18 H 1.672762 2.167696 3.309655 3.372622 4.354929 19 H 2.167696 3.551081 3.900905 4.322750 4.803289 20 H 1.097689 2.416456 2.469234 3.087547 3.302596 11 12 13 14 15 11 C 0.000000 12 H 1.072397 0.000000 13 H 1.072272 1.752895 0.000000 14 C 1.545401 2.148275 2.149251 0.000000 15 H 2.150876 2.461580 2.465393 1.072073 0.000000 16 H 2.151904 2.464110 3.027174 1.073492 1.750611 17 C 2.405287 3.315413 2.650999 1.389518 2.018048 18 H 3.140744 3.981842 3.586884 2.024777 2.733737 19 H 3.127696 3.964460 3.120072 2.018414 2.099228 20 H 2.299860 3.358082 2.294447 2.024161 2.749735 16 17 18 19 20 16 H 0.000000 17 C 2.021904 0.000000 18 H 2.122160 1.066934 0.000000 19 H 2.741055 1.078605 1.735684 0.000000 20 H 2.745314 1.098036 1.775941 1.792273 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698644 -1.344446 0.015091 2 1 0 0.155179 -1.995115 0.014089 3 1 0 -1.593959 -1.933100 0.050254 4 6 0 -0.698644 -0.570426 -1.138883 5 1 0 -0.643724 0.486476 -0.846267 6 1 0 0.132902 -0.825754 -1.756692 7 1 0 -1.600767 -0.768173 -1.696072 8 6 0 -0.640948 -0.433022 1.261783 9 1 0 -1.498853 0.210219 1.264876 10 1 0 -0.646774 -1.045762 2.141868 11 6 0 0.640948 0.433022 1.261783 12 1 0 0.646774 1.045762 2.141868 13 1 0 1.498853 -0.210219 1.264876 14 6 0 0.698644 1.344446 0.015091 15 1 0 1.593959 1.933100 0.050254 16 1 0 -0.155179 1.995115 0.014089 17 6 0 0.698644 0.570426 -1.138883 18 1 0 -0.132902 0.825754 -1.756692 19 1 0 1.600767 0.768173 -1.696072 20 1 0 0.643724 -0.486476 -0.846267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987894 3.9968108 2.4407610 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.2130664249 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -233.570972324 A.U. after 12 cycles Convg = 0.7708D-08 -V/T = 1.9894 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.110646259 0.018578306 -0.006065141 2 1 0.014933514 0.008114446 0.006589304 3 1 0.012485691 0.007822243 -0.000418494 4 6 -0.031085704 0.136832487 -0.234457187 5 1 0.064749196 0.079524453 -0.125960758 6 1 -0.032408951 0.084168569 -0.080153769 7 1 -0.007181256 0.004131281 -0.026583689 8 6 0.003186577 0.008015785 0.015670464 9 1 0.000216571 -0.003117324 -0.009163242 10 1 0.009801470 -0.000915149 -0.002452597 11 6 -0.003684876 -0.007802540 -0.015668841 12 1 0.007442521 -0.006464329 0.002396428 13 1 0.002455050 0.001974017 0.009154540 14 6 0.062984716 -0.092882798 0.005499573 15 1 0.002963888 -0.014433812 0.000368170 16 1 0.004403915 -0.016389800 -0.006652292 17 6 -0.119155542 -0.072537510 0.234946567 18 1 -0.082821618 -0.034856233 0.080529109 19 1 -0.007800183 0.002279950 0.026632488 20 1 -0.012131237 -0.102042041 0.125789365 ------------------------------------------------------------------- Cartesian Forces: Max 0.234946567 RMS 0.065845188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.247927911 RMS 0.044617657 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-01 DEPred=-2.21D-01 R= 9.17D-01 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0219D+00 Trust test= 9.17D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08446251 RMS(Int)= 0.01323025 Iteration 2 RMS(Cart)= 0.01406471 RMS(Int)= 0.00173087 Iteration 3 RMS(Cart)= 0.00008472 RMS(Int)= 0.00172327 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00172327 ClnCor: largest displacement from symmetrization is 5.58D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.01261 0.01320 0.00000 0.01320 2.04180 R2 2.02592 0.00821 0.00783 0.00000 0.00783 2.03376 R3 2.62581 0.14167 0.12970 0.00000 0.12949 2.75530 R4 2.92038 0.01871 0.02041 0.00000 0.02050 2.94089 R5 2.07499 0.06991 0.10596 0.00000 0.10465 2.17964 R6 2.01621 -0.01759 -0.01159 0.00000 -0.01159 2.00463 R7 2.03827 0.02612 0.03252 0.00000 0.03252 2.07079 R8 2.60112 0.24793 0.31637 0.00000 0.31795 2.91907 R9 2.60112 0.24793 0.31637 0.00000 0.31795 2.91907 R10 2.02630 0.00928 0.00859 0.00000 0.00859 2.03489 R11 2.02654 0.00929 0.00906 0.00000 0.00906 2.03560 R12 2.92346 0.02736 0.02656 0.00000 0.02558 2.94904 R13 2.02654 0.00929 0.00906 0.00000 0.00906 2.03560 R14 2.02630 0.00928 0.00859 0.00000 0.00859 2.03489 R15 2.92038 0.01871 0.02041 0.00000 0.02050 2.94089 R16 2.02592 0.00821 0.00783 0.00000 0.00783 2.03376 R17 2.02861 0.01261 0.01320 0.00000 0.01320 2.04180 R18 2.62581 0.14167 0.12970 0.00000 0.12949 2.75530 R19 2.01621 -0.01759 -0.01159 0.00000 -0.01159 2.00463 R20 2.03827 0.02612 0.03252 0.00000 0.03252 2.07079 R21 2.07499 0.06991 0.10596 0.00000 0.10465 2.17964 A1 1.90864 -0.00279 -0.00399 0.00000 -0.00403 1.90461 A2 1.91438 0.00492 0.00749 0.00000 0.00676 1.92113 A3 1.90554 -0.00933 -0.01018 0.00000 -0.01019 1.89536 A4 1.91039 0.00053 -0.00049 0.00000 0.00005 1.91044 A5 1.90556 -0.00579 -0.01014 0.00000 -0.01084 1.89472 A6 1.91924 0.01231 0.01722 0.00000 0.01784 1.93709 A7 1.89110 -0.03339 -0.03906 0.00000 -0.03704 1.85407 A8 1.92579 0.02169 0.03032 0.00000 0.02785 1.95364 A9 1.90381 -0.00613 -0.01365 0.00000 -0.01608 1.88773 A10 1.42773 0.00729 0.01779 0.00000 0.01458 1.44232 A11 1.92375 0.01122 0.02624 0.00000 0.02754 1.95130 A12 1.93474 0.03855 0.04822 0.00000 0.04944 1.98418 A13 1.40591 -0.06841 -0.09810 0.00000 -0.09736 1.30855 A14 1.88478 -0.03126 -0.05170 0.00000 -0.05053 1.83425 A15 0.89901 0.06329 0.09993 0.00000 0.10222 1.00123 A16 2.78379 0.03217 0.04984 0.00000 0.04969 2.83348 A17 1.62165 0.07974 0.11580 0.00000 0.11593 1.73758 A18 1.90313 -0.01170 -0.01501 0.00000 -0.01425 1.88888 A19 1.90166 -0.01444 -0.01794 0.00000 -0.01808 1.88359 A20 1.94024 0.04656 0.05921 0.00000 0.05832 1.99855 A21 1.91351 0.00543 0.00576 0.00000 0.00505 1.91856 A22 1.90407 -0.01090 -0.01312 0.00000 -0.01352 1.89055 A23 1.90113 -0.01509 -0.01900 0.00000 -0.01794 1.88320 A24 1.90113 -0.01509 -0.01900 0.00000 -0.01794 1.88320 A25 1.90407 -0.01090 -0.01312 0.00000 -0.01352 1.89055 A26 1.94024 0.04656 0.05921 0.00000 0.05832 1.99855 A27 1.91351 0.00543 0.00576 0.00000 0.00505 1.91856 A28 1.90166 -0.01444 -0.01794 0.00000 -0.01808 1.88359 A29 1.90313 -0.01170 -0.01501 0.00000 -0.01425 1.88888 A30 1.90556 -0.00579 -0.01014 0.00000 -0.01084 1.89472 A31 1.90554 -0.00933 -0.01018 0.00000 -0.01019 1.89536 A32 1.91924 0.01231 0.01722 0.00000 0.01784 1.93709 A33 1.90864 -0.00279 -0.00399 0.00000 -0.00403 1.90461 A34 1.91039 0.00053 -0.00049 0.00000 0.00005 1.91044 A35 1.91438 0.00492 0.00749 0.00000 0.00676 1.92113 A36 1.42773 0.00729 0.01779 0.00000 0.01458 1.44232 A37 0.89901 0.06329 0.09993 0.00000 0.10222 1.00123 A38 2.78379 0.03217 0.04984 0.00000 0.04969 2.83348 A39 1.40591 -0.06841 -0.09810 0.00000 -0.09736 1.30855 A40 1.92579 0.02169 0.03032 0.00000 0.02785 1.95364 A41 1.90381 -0.00613 -0.01365 0.00000 -0.01608 1.88773 A42 1.89110 -0.03339 -0.03906 0.00000 -0.03704 1.85407 A43 1.88478 -0.03126 -0.05170 0.00000 -0.05053 1.83425 A44 1.92375 0.01122 0.02624 0.00000 0.02754 1.95130 A45 1.93474 0.03855 0.04822 0.00000 0.04944 1.98418 A46 1.62165 0.07974 0.11580 0.00000 0.11593 1.73758 D1 -2.08279 0.02001 0.02321 0.00000 0.02365 -2.05914 D2 0.02481 0.02594 0.04961 0.00000 0.05043 0.07524 D3 2.09257 -0.00307 -0.00365 0.00000 -0.00477 2.08781 D4 -0.73637 -0.04349 -0.06732 0.00000 -0.06702 -0.80339 D5 2.10630 0.02007 0.02381 0.00000 0.02440 2.13070 D6 -2.06929 0.02601 0.05021 0.00000 0.05118 -2.01811 D7 -0.00152 -0.00300 -0.00305 0.00000 -0.00401 -0.00554 D8 -2.83047 -0.04343 -0.06673 0.00000 -0.06627 -2.89673 D9 0.01299 0.01926 0.02598 0.00000 0.02667 0.03966 D10 2.12059 0.02520 0.05238 0.00000 0.05345 2.17404 D11 -2.09483 -0.00382 -0.00088 0.00000 -0.00175 -2.09658 D12 1.35941 -0.04424 -0.06455 0.00000 -0.06400 1.29541 D13 -3.13346 0.01124 0.01627 0.00000 0.01625 -3.11720 D14 -1.04547 0.00234 0.00345 0.00000 0.00380 -1.04167 D15 1.04983 0.00323 0.00527 0.00000 0.00572 1.05556 D16 -1.04764 -0.00116 -0.00088 0.00000 -0.00082 -1.04845 D17 1.04035 -0.01006 -0.01370 0.00000 -0.01327 1.02708 D18 3.13565 -0.00918 -0.01188 0.00000 -0.01134 3.12431 D19 1.04860 0.00344 0.00281 0.00000 0.00334 1.05194 D20 3.13658 -0.00546 -0.01002 0.00000 -0.00911 3.12747 D21 -1.05130 -0.00458 -0.00820 0.00000 -0.00719 -1.05848 D22 1.77747 -0.04158 -0.05516 0.00000 -0.05292 1.72455 D23 -0.33139 -0.05404 -0.08409 0.00000 -0.07992 -0.41131 D24 -2.41719 -0.04695 -0.06690 0.00000 -0.06756 -2.48475 D25 0.41567 -0.03187 -0.04555 0.00000 -0.04389 0.37178 D26 -2.45535 0.02778 0.03883 0.00000 0.04388 -2.41147 D27 -0.53077 0.00621 0.01562 0.00000 0.02267 -0.50810 D28 1.65878 0.04908 0.08967 0.00000 0.08354 1.74232 D29 1.66535 -0.02712 -0.04479 0.00000 -0.04633 1.61903 D30 -2.45535 0.02778 0.03883 0.00000 0.04388 -2.41147 D31 1.65878 0.04908 0.08967 0.00000 0.08354 1.74232 D32 1.66535 -0.02712 -0.04479 0.00000 -0.04633 1.61903 D33 -0.53077 0.00621 0.01562 0.00000 0.02267 -0.50810 D34 -3.13659 0.00775 0.01001 0.00000 0.01047 -3.12612 D35 -1.04836 -0.00108 -0.00232 0.00000 -0.00152 -1.04988 D36 1.05098 0.00649 0.00757 0.00000 0.00864 1.05963 D37 1.04726 0.00018 0.00012 0.00000 0.00031 1.04757 D38 3.13549 -0.00865 -0.01221 0.00000 -0.01168 3.12381 D39 -1.04836 -0.00108 -0.00232 0.00000 -0.00152 -1.04988 D40 -1.04097 0.00900 0.01246 0.00000 0.01229 -1.02867 D41 1.04726 0.00018 0.00012 0.00000 0.00031 1.04757 D42 -3.13659 0.00775 0.01001 0.00000 0.01047 -3.12612 D43 3.13565 -0.00918 -0.01188 0.00000 -0.01134 3.12431 D44 1.04983 0.00323 0.00527 0.00000 0.00572 1.05556 D45 -1.05130 -0.00458 -0.00820 0.00000 -0.00719 -1.05848 D46 1.04035 -0.01006 -0.01370 0.00000 -0.01327 1.02708 D47 -1.04547 0.00234 0.00345 0.00000 0.00380 -1.04167 D48 3.13658 -0.00546 -0.01002 0.00000 -0.00911 3.12747 D49 -1.04764 -0.00116 -0.00088 0.00000 -0.00082 -1.04845 D50 -3.13346 0.01124 0.01627 0.00000 0.01625 -3.11720 D51 1.04860 0.00344 0.00281 0.00000 0.00334 1.05194 D52 1.35941 -0.04424 -0.06455 0.00000 -0.06400 1.29541 D53 2.12059 0.02520 0.05238 0.00000 0.05345 2.17404 D54 -2.09483 -0.00382 -0.00088 0.00000 -0.00175 -2.09658 D55 0.01299 0.01926 0.02598 0.00000 0.02667 0.03966 D56 -2.83047 -0.04343 -0.06673 0.00000 -0.06627 -2.89673 D57 -2.06929 0.02601 0.05021 0.00000 0.05118 -2.01811 D58 -0.00152 -0.00300 -0.00305 0.00000 -0.00401 -0.00554 D59 2.10630 0.02007 0.02381 0.00000 0.02440 2.13070 D60 -0.73637 -0.04349 -0.06732 0.00000 -0.06702 -0.80339 D61 0.02481 0.02594 0.04961 0.00000 0.05043 0.07524 D62 2.09257 -0.00307 -0.00365 0.00000 -0.00477 2.08781 D63 -2.08279 0.02001 0.02321 0.00000 0.02365 -2.05914 D64 0.41567 -0.03187 -0.04555 0.00000 -0.04389 0.37178 D65 1.77747 -0.04158 -0.05516 0.00000 -0.05292 1.72455 D66 -0.33139 -0.05404 -0.08409 0.00000 -0.07992 -0.41131 D67 -2.41719 -0.04695 -0.06690 0.00000 -0.06756 -2.48475 Item Value Threshold Converged? Maximum Force 0.247928 0.000450 NO RMS Force 0.044618 0.000300 NO Maximum Displacement 0.349913 0.001800 NO RMS Displacement 0.094965 0.001200 NO Predicted change in Energy=-2.310367D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273497 2.526134 0.088165 2 1 0 -0.048194 3.047673 1.007221 3 1 0 0.086386 3.106251 -0.743818 4 6 0 -1.713438 2.335744 -0.039112 5 1 0 -1.887881 1.195683 -0.053199 6 1 0 -2.246482 2.806157 0.748211 7 1 0 -2.045675 2.843214 -0.951749 8 6 0 0.470738 1.159409 0.097859 9 1 0 0.262049 0.655714 -0.830727 10 1 0 1.526466 1.357435 0.178882 11 6 0 0.069059 0.211856 1.270956 12 1 0 0.654242 -0.688390 1.184588 13 1 0 0.294465 0.708397 2.199487 14 6 0 -1.433403 -0.193407 1.287967 15 1 0 -1.600013 -0.856233 2.119321 16 1 0 -1.660194 -0.714308 0.368917 17 6 0 -2.289118 0.979398 1.422722 18 1 0 -3.001768 1.042073 0.639457 19 1 0 -2.880575 0.867219 2.338368 20 1 0 -1.584755 1.892683 1.435083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080475 0.000000 3 H 1.076219 1.757180 0.000000 4 C 1.458040 2.091576 2.080783 0.000000 5 H 2.096740 2.817588 2.832835 1.153416 0.000000 6 H 2.099225 2.226631 2.785405 1.060802 1.834253 7 H 2.079081 2.805226 2.158265 1.095816 1.883255 8 C 1.556251 2.159113 2.155537 2.484583 2.363729 9 H 2.151661 3.032453 2.458361 2.711403 2.349109 10 H 2.148012 2.454100 2.446132 3.391400 3.426046 11 C 2.621492 2.850466 3.526632 3.066671 2.559475 12 H 3.520796 3.805659 4.294241 4.030972 3.397680 13 H 2.843313 2.647852 3.802110 3.419248 3.174062 14 C 3.190738 3.535847 4.162409 2.869872 1.983645 15 H 4.162409 4.345732 5.171343 3.854921 3.002178 16 H 3.535847 4.142279 4.345732 3.077684 1.969286 17 C 2.869872 3.077684 3.854921 2.075582 1.544705 18 H 3.154334 3.589049 3.963707 1.947776 1.320648 19 H 3.822600 3.814278 4.828664 3.028396 2.610158 20 H 1.983645 1.969286 3.002178 1.544705 1.671131 6 7 8 9 10 6 H 0.000000 7 H 1.712180 0.000000 8 C 3.243151 3.204561 0.000000 9 H 3.661991 3.182042 1.076815 0.000000 10 H 4.081430 4.030640 1.077191 1.763654 0.000000 11 C 3.516446 4.041851 1.560563 2.156693 2.151514 12 H 4.562509 4.932110 2.151514 2.453961 2.440823 13 H 3.600446 4.468107 2.156693 3.030845 2.453961 14 C 3.154334 3.822600 2.621492 2.843313 3.520796 15 H 3.963707 4.828664 3.526632 3.802110 4.294241 16 H 3.589049 3.814278 2.850466 2.647852 3.805659 17 C 1.947776 3.028396 3.066671 3.419248 4.030972 18 H 1.922051 2.586534 3.516446 3.600446 4.562509 19 H 2.586534 3.927656 4.041851 4.468107 4.932110 20 H 1.320648 2.610158 2.559475 3.174062 3.397680 11 12 13 14 15 11 C 0.000000 12 H 1.077191 0.000000 13 H 1.076815 1.763654 0.000000 14 C 1.556251 2.148012 2.151661 0.000000 15 H 2.155537 2.446132 2.458361 1.076219 0.000000 16 H 2.159113 2.454100 3.032453 1.080475 1.757180 17 C 2.484583 3.391400 2.711403 1.458040 2.080783 18 H 3.243151 4.081430 3.661991 2.099225 2.785405 19 H 3.204561 4.030640 3.182042 2.079081 2.158265 20 H 2.363729 3.426046 2.349109 2.096740 2.832835 16 17 18 19 20 16 H 0.000000 17 C 2.091576 0.000000 18 H 2.226631 1.060802 0.000000 19 H 2.805226 1.095816 1.712180 0.000000 20 H 2.817588 1.153416 1.834253 1.883255 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847950 -1.351363 0.053895 2 1 0 -0.041753 -2.070719 0.053085 3 1 0 -1.784364 -1.871295 0.159008 4 6 0 -0.847950 -0.598323 -1.194628 5 1 0 -0.666677 0.503697 -0.906424 6 1 0 -0.113386 -0.954313 -1.872115 7 1 0 -1.806583 -0.769986 -1.696991 8 6 0 -0.667134 -0.404687 1.275789 9 1 0 -1.486683 0.293732 1.284881 10 1 0 -0.688655 -1.007551 2.168220 11 6 0 0.667134 0.404687 1.275789 12 1 0 0.688655 1.007551 2.168220 13 1 0 1.486683 -0.293732 1.284881 14 6 0 0.847950 1.351363 0.053895 15 1 0 1.784364 1.871295 0.159008 16 1 0 0.041753 2.070719 0.053085 17 6 0 0.847950 0.598323 -1.194628 18 1 0 0.113386 0.954313 -1.872115 19 1 0 1.806583 0.769986 -1.696991 20 1 0 0.666677 -0.503697 -0.906424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721033 3.5504770 2.2143521 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.2441802175 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -233.818257607 A.U. after 12 cycles Convg = 0.3992D-08 -V/T = 1.9958 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054080723 -0.000921960 0.007917329 2 1 0.008881160 0.005095710 0.001755926 3 1 0.008526687 0.004558519 0.000823289 4 6 -0.016962058 0.039044265 -0.148466891 5 1 0.024593440 0.091585138 -0.077786680 6 1 -0.015509958 0.026190277 -0.029605840 7 1 -0.000495980 -0.007767767 -0.009079763 8 6 -0.005205770 0.004463770 0.010526616 9 1 0.002341918 -0.002017608 -0.006877889 10 1 0.006383820 -0.002591223 -0.003060217 11 6 -0.006881153 0.000708768 -0.010487245 12 1 0.006298773 -0.002836228 0.003018906 13 1 0.003114285 -0.000317347 0.006860117 14 6 0.037961029 -0.038466839 -0.008217136 15 1 0.002584710 -0.009313585 -0.000859482 16 1 0.002435700 -0.009938702 -0.001792789 17 6 -0.039137884 -0.015036580 0.148649625 18 1 -0.029491227 -0.006932249 0.029752422 19 1 0.005326776 0.005700452 0.009064028 20 1 -0.048844989 -0.081206810 0.077865674 ------------------------------------------------------------------- Cartesian Forces: Max 0.148649625 RMS 0.038429989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.136069490 RMS 0.022326297 Search for a local minimum. Step number 3 out of a maximum of 120 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 1 0 Use linear search instead of GDIIS. Linear search step of 1.053 exceeds DXMaxT= 0.505 scaled by 0.959 Quartic linear search produced a step of 1.67747. Iteration 1 RMS(Cart)= 0.12848565 RMS(Int)= 0.03813254 Iteration 2 RMS(Cart)= 0.02890158 RMS(Int)= 0.01183471 Iteration 3 RMS(Cart)= 0.01136503 RMS(Int)= 0.00459307 Iteration 4 RMS(Cart)= 0.00003999 RMS(Int)= 0.00459261 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00459261 ClnCor: largest displacement from symmetrization is 2.43D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04180 0.00581 0.02214 0.00000 0.02214 2.06394 R2 2.03376 0.00467 0.01314 0.00000 0.01314 2.04690 R3 2.75530 0.07452 0.21721 0.00000 0.21689 2.97218 R4 2.94089 0.00465 0.03440 0.00000 0.03390 2.97479 R5 2.17964 -0.01263 0.17555 0.00000 0.17413 2.35377 R6 2.00463 -0.00257 -0.01944 0.00000 -0.01944 1.98519 R7 2.07079 0.00412 0.05456 0.00000 0.05456 2.12535 R8 2.91907 0.13607 0.53335 0.00000 0.53629 3.45536 R9 2.91907 0.13607 0.53335 0.00000 0.53629 3.45536 R10 2.03489 0.00642 0.01440 0.00000 0.01440 2.04929 R11 2.03560 0.00555 0.01520 0.00000 0.01520 2.05079 R12 2.94904 0.00820 0.04291 0.00000 0.03998 2.98902 R13 2.03560 0.00555 0.01520 0.00000 0.01520 2.05079 R14 2.03489 0.00642 0.01440 0.00000 0.01440 2.04929 R15 2.94089 0.00465 0.03440 0.00000 0.03390 2.97479 R16 2.03376 0.00467 0.01314 0.00000 0.01314 2.04690 R17 2.04180 0.00581 0.02214 0.00000 0.02214 2.06394 R18 2.75530 0.07452 0.21721 0.00000 0.21689 2.97218 R19 2.00463 -0.00257 -0.01944 0.00000 -0.01944 1.98519 R20 2.07079 0.00412 0.05456 0.00000 0.05456 2.12535 R21 2.17964 -0.01263 0.17555 0.00000 0.17413 2.35377 A1 1.90461 -0.00272 -0.00675 0.00000 -0.00705 1.89756 A2 1.92113 0.00493 0.01133 0.00000 0.00955 1.93069 A3 1.89536 -0.00491 -0.01709 0.00000 -0.01707 1.87829 A4 1.91044 -0.00001 0.00009 0.00000 0.00181 1.91225 A5 1.89472 -0.00305 -0.01819 0.00000 -0.01980 1.87492 A6 1.93709 0.00549 0.02993 0.00000 0.03093 1.96802 A7 1.85407 -0.01358 -0.06213 0.00000 -0.05766 1.79641 A8 1.95364 0.00905 0.04671 0.00000 0.04081 1.99445 A9 1.88773 -0.00323 -0.02697 0.00000 -0.03523 1.85250 A10 1.44232 0.00298 0.02446 0.00000 0.01432 1.45663 A11 1.95130 0.00122 0.04620 0.00000 0.04847 1.99977 A12 1.98418 0.01785 0.08293 0.00000 0.08951 2.07369 A13 1.30855 -0.02925 -0.16332 0.00000 -0.15973 1.14882 A14 1.83425 -0.01045 -0.08477 0.00000 -0.08303 1.75122 A15 1.00123 0.02325 0.17148 0.00000 0.17495 1.17619 A16 2.83348 0.01187 0.08335 0.00000 0.08254 2.91602 A17 1.73758 0.03624 0.19447 0.00000 0.19021 1.92779 A18 1.88888 -0.00641 -0.02391 0.00000 -0.02164 1.86724 A19 1.88359 -0.00310 -0.03032 0.00000 -0.03007 1.85352 A20 1.99855 0.01914 0.09783 0.00000 0.09382 2.09237 A21 1.91856 0.00046 0.00847 0.00000 0.00630 1.92485 A22 1.89055 -0.00194 -0.02268 0.00000 -0.02334 1.86721 A23 1.88320 -0.00843 -0.03009 0.00000 -0.02678 1.85642 A24 1.88320 -0.00843 -0.03009 0.00000 -0.02678 1.85642 A25 1.89055 -0.00194 -0.02268 0.00000 -0.02334 1.86721 A26 1.99855 0.01914 0.09783 0.00000 0.09382 2.09237 A27 1.91856 0.00046 0.00847 0.00000 0.00630 1.92485 A28 1.88359 -0.00310 -0.03032 0.00000 -0.03007 1.85352 A29 1.88888 -0.00641 -0.02391 0.00000 -0.02164 1.86724 A30 1.89472 -0.00305 -0.01819 0.00000 -0.01980 1.87492 A31 1.89536 -0.00491 -0.01709 0.00000 -0.01707 1.87829 A32 1.93709 0.00549 0.02993 0.00000 0.03093 1.96802 A33 1.90461 -0.00272 -0.00675 0.00000 -0.00705 1.89756 A34 1.91044 -0.00001 0.00009 0.00000 0.00181 1.91225 A35 1.92113 0.00493 0.01133 0.00000 0.00955 1.93069 A36 1.44232 0.00298 0.02446 0.00000 0.01432 1.45663 A37 1.00123 0.02325 0.17148 0.00000 0.17495 1.17619 A38 2.83348 0.01187 0.08335 0.00000 0.08254 2.91602 A39 1.30855 -0.02925 -0.16332 0.00000 -0.15973 1.14882 A40 1.95364 0.00905 0.04671 0.00000 0.04081 1.99445 A41 1.88773 -0.00323 -0.02697 0.00000 -0.03523 1.85250 A42 1.85407 -0.01358 -0.06213 0.00000 -0.05766 1.79641 A43 1.83425 -0.01045 -0.08477 0.00000 -0.08303 1.75122 A44 1.95130 0.00122 0.04620 0.00000 0.04847 1.99977 A45 1.98418 0.01785 0.08293 0.00000 0.08951 2.07369 A46 1.73758 0.03624 0.19447 0.00000 0.19021 1.92779 D1 -2.05914 0.00944 0.03967 0.00000 0.04147 -2.01767 D2 0.07524 0.00739 0.08459 0.00000 0.08640 0.16164 D3 2.08781 -0.00221 -0.00799 0.00000 -0.01330 2.07450 D4 -0.80339 -0.01759 -0.11242 0.00000 -0.10944 -0.91283 D5 2.13070 0.00974 0.04094 0.00000 0.04309 2.17379 D6 -2.01811 0.00769 0.08586 0.00000 0.08802 -1.93009 D7 -0.00554 -0.00190 -0.00673 0.00000 -0.01168 -0.01722 D8 -2.89673 -0.01729 -0.11116 0.00000 -0.10782 -3.00455 D9 0.03966 0.01009 0.04474 0.00000 0.04697 0.08663 D10 2.17404 0.00803 0.08966 0.00000 0.09189 2.26593 D11 -2.09658 -0.00156 -0.00293 0.00000 -0.00781 -2.10439 D12 1.29541 -0.01694 -0.10736 0.00000 -0.10394 1.19147 D13 -3.11720 0.00621 0.02726 0.00000 0.02706 -3.09014 D14 -1.04167 0.00151 0.00638 0.00000 0.00736 -1.03431 D15 1.05556 0.00079 0.00960 0.00000 0.01070 1.06626 D16 -1.04845 -0.00154 -0.00137 0.00000 -0.00116 -1.04961 D17 1.02708 -0.00625 -0.02226 0.00000 -0.02086 1.00622 D18 3.12431 -0.00696 -0.01903 0.00000 -0.01751 3.10679 D19 1.05194 -0.00013 0.00561 0.00000 0.00707 1.05901 D20 3.12747 -0.00484 -0.01528 0.00000 -0.01263 3.11484 D21 -1.05848 -0.00555 -0.01205 0.00000 -0.00929 -1.06777 D22 1.72455 -0.02474 -0.08878 0.00000 -0.08443 1.64012 D23 -0.41131 -0.02767 -0.13407 0.00000 -0.12439 -0.53571 D24 -2.48475 -0.02747 -0.11333 0.00000 -0.11877 -2.60351 D25 0.37178 -0.02215 -0.07362 0.00000 -0.06920 0.30259 D26 -2.41147 0.01113 0.07361 0.00000 0.08500 -2.32646 D27 -0.50810 0.00245 0.03802 0.00000 0.05534 -0.45276 D28 1.74232 0.01461 0.14014 0.00000 0.12463 1.86695 D29 1.61903 -0.01575 -0.07771 0.00000 -0.08326 1.53577 D30 -2.41147 0.01113 0.07361 0.00000 0.08500 -2.32646 D31 1.74232 0.01461 0.14014 0.00000 0.12463 1.86695 D32 1.61903 -0.01575 -0.07771 0.00000 -0.08326 1.53577 D33 -0.50810 0.00245 0.03802 0.00000 0.05534 -0.45276 D34 -3.12612 0.00265 0.01756 0.00000 0.01846 -3.10766 D35 -1.04988 -0.00257 -0.00255 0.00000 -0.00051 -1.05039 D36 1.05963 0.00040 0.01450 0.00000 0.01678 1.07641 D37 1.04757 -0.00032 0.00051 0.00000 0.00117 1.04873 D38 3.12381 -0.00555 -0.01960 0.00000 -0.01780 3.10600 D39 -1.04988 -0.00257 -0.00255 0.00000 -0.00051 -1.05039 D40 -1.02867 0.00490 0.02062 0.00000 0.02014 -1.00853 D41 1.04757 -0.00032 0.00051 0.00000 0.00117 1.04873 D42 -3.12612 0.00265 0.01756 0.00000 0.01846 -3.10766 D43 3.12431 -0.00696 -0.01903 0.00000 -0.01751 3.10679 D44 1.05556 0.00079 0.00960 0.00000 0.01070 1.06626 D45 -1.05848 -0.00555 -0.01205 0.00000 -0.00929 -1.06777 D46 1.02708 -0.00625 -0.02226 0.00000 -0.02086 1.00622 D47 -1.04167 0.00151 0.00638 0.00000 0.00736 -1.03431 D48 3.12747 -0.00484 -0.01528 0.00000 -0.01263 3.11484 D49 -1.04845 -0.00154 -0.00137 0.00000 -0.00116 -1.04961 D50 -3.11720 0.00621 0.02726 0.00000 0.02706 -3.09014 D51 1.05194 -0.00013 0.00561 0.00000 0.00707 1.05901 D52 1.29541 -0.01694 -0.10736 0.00000 -0.10394 1.19147 D53 2.17404 0.00803 0.08966 0.00000 0.09189 2.26593 D54 -2.09658 -0.00156 -0.00293 0.00000 -0.00781 -2.10439 D55 0.03966 0.01009 0.04474 0.00000 0.04697 0.08663 D56 -2.89673 -0.01729 -0.11116 0.00000 -0.10782 -3.00455 D57 -2.01811 0.00769 0.08586 0.00000 0.08802 -1.93009 D58 -0.00554 -0.00190 -0.00673 0.00000 -0.01168 -0.01722 D59 2.13070 0.00974 0.04094 0.00000 0.04309 2.17379 D60 -0.80339 -0.01759 -0.11242 0.00000 -0.10944 -0.91283 D61 0.07524 0.00739 0.08459 0.00000 0.08640 0.16164 D62 2.08781 -0.00221 -0.00799 0.00000 -0.01330 2.07450 D63 -2.05914 0.00944 0.03967 0.00000 0.04147 -2.01767 D64 0.37178 -0.02215 -0.07362 0.00000 -0.06920 0.30259 D65 1.72455 -0.02474 -0.08878 0.00000 -0.08443 1.64012 D66 -0.41131 -0.02767 -0.13407 0.00000 -0.12439 -0.53571 D67 -2.48475 -0.02747 -0.11333 0.00000 -0.11877 -2.60351 Item Value Threshold Converged? Maximum Force 0.136069 0.000450 NO RMS Force 0.022326 0.000300 NO Maximum Displacement 0.608894 0.001800 NO RMS Displacement 0.159133 0.001200 NO Predicted change in Energy=-1.305491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173090 2.606080 0.025665 2 1 0 0.063349 3.136978 0.950394 3 1 0 0.286507 3.130197 -0.803393 4 6 0 -1.729327 2.538374 -0.191761 5 1 0 -1.967019 1.317477 -0.125886 6 1 0 -2.284855 3.128370 0.476729 7 1 0 -1.934073 3.079198 -1.156390 8 6 0 0.492513 1.182039 0.110293 9 1 0 0.296446 0.684151 -0.832930 10 1 0 1.557412 1.352316 0.231642 11 6 0 0.067653 0.180509 1.258455 12 1 0 0.679020 -0.707118 1.131646 13 1 0 0.297654 0.663875 2.201567 14 6 0 -1.421570 -0.321385 1.350102 15 1 0 -1.478843 -1.017675 2.177849 16 1 0 -1.647474 -0.856792 0.425339 17 6 0 -2.445830 0.850632 1.575934 18 1 0 -3.259854 0.846728 0.911905 19 1 0 -2.973109 0.623074 2.542947 20 1 0 -1.727099 1.865670 1.508492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092190 0.000000 3 H 1.083174 1.767940 0.000000 4 C 1.572810 2.208288 2.188135 0.000000 5 H 2.213966 2.931101 2.970412 1.245562 0.000000 6 H 2.221664 2.395515 2.872389 1.050517 1.934812 7 H 2.173052 2.903717 2.249041 1.124687 2.041246 8 C 1.574193 2.170654 2.161615 2.620583 2.474554 9 H 2.156725 3.041535 2.446245 2.820106 2.454442 10 H 2.146856 2.435949 2.418131 3.519753 3.542690 11 C 2.731506 2.972479 3.605520 3.300272 2.710901 12 H 3.595354 3.897304 4.315487 4.252618 3.561165 13 H 2.954372 2.781470 3.887500 3.653823 3.312549 14 C 3.447157 3.784842 4.412311 3.263477 2.271987 15 H 4.412311 4.598494 5.404545 4.280570 3.316391 16 H 3.784842 4.376391 4.598494 3.451762 2.265702 17 C 3.263477 3.451762 4.280570 2.546880 1.828496 18 H 3.661810 4.036138 4.553368 2.534217 1.723380 19 H 4.255482 4.251591 5.301769 3.562864 2.935488 20 H 2.271987 2.265702 3.316391 1.828496 1.740480 6 7 8 9 10 6 H 0.000000 7 H 1.671090 0.000000 8 C 3.411195 3.330468 0.000000 9 H 3.788473 3.288783 1.084437 0.000000 10 H 4.239983 4.135121 1.085233 1.780391 0.000000 11 C 3.851658 4.270923 1.581722 2.163306 2.155658 12 H 4.891261 5.138050 2.155658 2.437529 2.413058 13 H 3.964613 4.700029 2.163306 3.034565 2.437529 14 C 3.661810 4.255482 2.731506 2.954372 3.595354 15 H 4.553368 5.301769 3.605520 3.887500 4.315487 16 H 4.036138 4.251591 2.972479 2.781470 3.897304 17 C 2.534217 3.562864 3.300272 3.653823 4.252618 18 H 2.519106 3.319558 3.851658 3.964613 4.891261 19 H 3.319558 4.560400 4.270923 4.700029 5.138050 20 H 1.723380 2.935488 2.710901 3.312549 3.561165 11 12 13 14 15 11 C 0.000000 12 H 1.085233 0.000000 13 H 1.084437 1.780391 0.000000 14 C 1.574193 2.146856 2.156725 0.000000 15 H 2.161615 2.418131 2.446245 1.083174 0.000000 16 H 2.170654 2.435949 3.041535 1.092190 1.767940 17 C 2.620583 3.519753 2.820106 1.572810 2.188135 18 H 3.411195 4.239983 3.788473 2.221664 2.872389 19 H 3.330468 4.135121 3.288783 2.173052 2.249041 20 H 2.474554 3.542690 2.454442 2.213966 2.970412 16 17 18 19 20 16 H 0.000000 17 C 2.208288 0.000000 18 H 2.395515 1.050517 0.000000 19 H 2.903717 1.124687 1.671090 0.000000 20 H 2.931101 1.245562 1.934812 2.041246 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224255 -1.708927 0.119287 2 1 0 1.315714 -1.748455 0.125017 3 1 0 -0.160609 -2.697495 0.338097 4 6 0 -0.305528 -1.236245 -1.284149 5 1 0 -0.857118 -0.150553 -1.022529 6 1 0 0.433333 -1.182665 -2.028997 7 1 0 -0.932585 -2.080768 -1.682270 8 6 0 -0.224255 -0.758400 1.291217 9 1 0 -1.308491 -0.768112 1.309673 10 1 0 0.171496 -1.194279 2.202877 11 6 0 0.224255 0.758400 1.291217 12 1 0 -0.171496 1.194279 2.202877 13 1 0 1.308491 0.768112 1.309673 14 6 0 -0.224255 1.708927 0.119287 15 1 0 0.160609 2.697495 0.338097 16 1 0 -1.315714 1.748455 0.125017 17 6 0 0.305528 1.236245 -1.284149 18 1 0 -0.433333 1.182665 -2.028997 19 1 0 0.932585 2.080768 -1.682270 20 1 0 0.857118 0.150553 -1.022529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0539627 2.9318251 1.8946016 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.9409773958 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -233.940705698 A.U. after 12 cycles Convg = 0.3667D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002114654 -0.010806494 0.020920471 2 1 0.000247759 0.001347486 -0.005470844 3 1 0.001008259 0.000773686 0.002761592 4 6 0.024756120 -0.037333586 -0.078373341 5 1 0.005297646 0.099844452 -0.044369877 6 1 -0.012292049 0.002221070 0.020140006 7 1 0.001357889 -0.027759103 0.007841290 8 6 -0.015213207 -0.000927912 -0.000253225 9 1 0.005689269 0.000116327 -0.002839297 10 1 0.000725031 -0.004727919 -0.004117075 11 6 -0.009830649 0.011645303 0.000334800 12 1 0.003943415 0.002730081 0.004101868 13 1 0.003859390 -0.004202627 0.002808195 14 6 0.006242265 0.009040105 -0.020933916 15 1 0.000121218 -0.001257040 -0.002765271 16 1 -0.000773595 -0.001122457 0.005472557 17 6 0.044530465 0.007682744 0.078147654 18 1 -0.010204127 0.007406054 -0.020066729 19 1 0.020975277 0.018201738 -0.007914036 20 1 -0.068325722 -0.072871908 0.044575179 ------------------------------------------------------------------- Cartesian Forces: Max 0.099844452 RMS 0.027339141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075319982 RMS 0.011958067 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00851 0.00914 0.01315 0.02161 Eigenvalues --- 0.02429 0.02960 0.03391 0.03550 0.04366 Eigenvalues --- 0.04501 0.04636 0.04977 0.05594 0.05680 Eigenvalues --- 0.06288 0.06843 0.07180 0.08237 0.08348 Eigenvalues --- 0.08349 0.09004 0.09158 0.09313 0.09315 Eigenvalues --- 0.09339 0.10086 0.12159 0.12772 0.13961 Eigenvalues --- 0.15010 0.15841 0.17082 0.17811 0.18845 Eigenvalues --- 0.26848 0.27893 0.28062 0.31298 0.34557 Eigenvalues --- 0.37165 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38267 0.47382 0.51374 RFO step: Lambda=-6.54389164D-02 EMin= 4.53118825D-03 Quartic linear search produced a step of 0.14362. Iteration 1 RMS(Cart)= 0.03977712 RMS(Int)= 0.00378971 Iteration 2 RMS(Cart)= 0.00314842 RMS(Int)= 0.00150301 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00150298 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150298 ClnCor: largest displacement from symmetrization is 7.18D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06394 -0.00392 0.00318 -0.01161 -0.00843 2.05551 R2 2.04690 -0.00131 0.00189 -0.00463 -0.00274 2.04416 R3 2.97218 -0.00105 0.03115 -0.02175 0.00928 2.98146 R4 2.97479 -0.01018 0.00487 -0.03148 -0.02662 2.94817 R5 2.35377 -0.07532 0.02501 -0.19577 -0.17197 2.18180 R6 1.98519 0.02056 -0.00279 0.05316 0.05037 2.03555 R7 2.12535 -0.02032 0.00784 -0.05303 -0.04520 2.08015 R8 3.45536 0.04241 0.07702 0.15162 0.22962 3.68498 R9 3.45536 0.04241 0.07702 0.15162 0.22962 3.68498 R10 2.04929 0.00139 0.00207 0.00178 0.00385 2.05314 R11 2.05079 -0.00049 0.00218 -0.00278 -0.00059 2.05020 R12 2.98902 -0.00973 0.00574 -0.04072 -0.03538 2.95364 R13 2.05079 -0.00049 0.00218 -0.00278 -0.00059 2.05020 R14 2.04929 0.00139 0.00207 0.00178 0.00385 2.05314 R15 2.97479 -0.01018 0.00487 -0.03148 -0.02662 2.94817 R16 2.04690 -0.00131 0.00189 -0.00463 -0.00274 2.04416 R17 2.06394 -0.00392 0.00318 -0.01161 -0.00843 2.05551 R18 2.97218 -0.00105 0.03115 -0.02175 0.00928 2.98146 R19 1.98519 0.02056 -0.00279 0.05316 0.05037 2.03555 R20 2.12535 -0.02032 0.00784 -0.05303 -0.04520 2.08015 R21 2.35377 -0.07532 0.02501 -0.19577 -0.17197 2.18180 A1 1.89756 -0.00171 -0.00101 -0.01242 -0.01334 1.88422 A2 1.93069 0.00354 0.00137 0.01541 0.01635 1.94704 A3 1.87829 0.00099 -0.00245 0.02487 0.02242 1.90071 A4 1.91225 -0.00226 0.00026 -0.01052 -0.00987 1.90238 A5 1.87492 0.00019 -0.00284 -0.01508 -0.01797 1.85695 A6 1.96802 -0.00084 0.00444 -0.00312 0.00057 1.96859 A7 1.79641 0.00325 -0.00828 0.03447 0.02778 1.82419 A8 1.99445 -0.00310 0.00586 -0.01012 -0.00426 1.99020 A9 1.85250 -0.00092 -0.00506 0.01229 0.00596 1.85847 A10 1.45663 0.00273 0.00206 0.00217 0.00068 1.45732 A11 1.99977 -0.00388 0.00696 -0.04046 -0.03497 1.96480 A12 2.07369 -0.00184 0.01286 -0.04075 -0.02683 2.04686 A13 1.14882 0.00054 -0.02294 0.01235 -0.01046 1.13836 A14 1.75122 0.00607 -0.01192 0.04408 0.03211 1.78333 A15 1.17619 -0.00669 0.02513 -0.03656 -0.00919 1.16700 A16 2.91602 -0.00122 0.01185 0.00095 0.01385 2.92987 A17 1.92779 0.00249 0.02732 0.01398 0.03680 1.96459 A18 1.86724 -0.00141 -0.00311 0.00820 0.00544 1.87268 A19 1.85352 0.00521 -0.00432 0.01876 0.01458 1.86810 A20 2.09237 -0.00252 0.01347 -0.01493 -0.00264 2.08973 A21 1.92485 -0.00351 0.00090 -0.02945 -0.02872 1.89614 A22 1.86721 0.00563 -0.00335 0.02624 0.02285 1.89006 A23 1.85642 -0.00384 -0.00385 -0.01276 -0.01588 1.84054 A24 1.85642 -0.00384 -0.00385 -0.01276 -0.01588 1.84054 A25 1.86721 0.00563 -0.00335 0.02624 0.02285 1.89006 A26 2.09237 -0.00252 0.01347 -0.01493 -0.00264 2.08973 A27 1.92485 -0.00351 0.00090 -0.02945 -0.02872 1.89614 A28 1.85352 0.00521 -0.00432 0.01876 0.01458 1.86810 A29 1.86724 -0.00141 -0.00311 0.00820 0.00544 1.87268 A30 1.87492 0.00019 -0.00284 -0.01508 -0.01797 1.85695 A31 1.87829 0.00099 -0.00245 0.02487 0.02242 1.90071 A32 1.96802 -0.00084 0.00444 -0.00312 0.00057 1.96859 A33 1.89756 -0.00171 -0.00101 -0.01242 -0.01334 1.88422 A34 1.91225 -0.00226 0.00026 -0.01052 -0.00987 1.90238 A35 1.93069 0.00354 0.00137 0.01541 0.01635 1.94704 A36 1.45663 0.00273 0.00206 0.00217 0.00068 1.45732 A37 1.17619 -0.00669 0.02513 -0.03656 -0.00919 1.16700 A38 2.91602 -0.00122 0.01185 0.00095 0.01385 2.92987 A39 1.14882 0.00054 -0.02294 0.01235 -0.01046 1.13836 A40 1.99445 -0.00310 0.00586 -0.01012 -0.00426 1.99020 A41 1.85250 -0.00092 -0.00506 0.01229 0.00596 1.85847 A42 1.79641 0.00325 -0.00828 0.03447 0.02778 1.82419 A43 1.75122 0.00607 -0.01192 0.04408 0.03211 1.78333 A44 1.99977 -0.00388 0.00696 -0.04046 -0.03497 1.96480 A45 2.07369 -0.00184 0.01286 -0.04075 -0.02683 2.04686 A46 1.92779 0.00249 0.02732 0.01398 0.03680 1.96459 D1 -2.01767 -0.00093 0.00596 -0.00388 0.00322 -2.01445 D2 0.16164 -0.00530 0.01241 -0.03591 -0.02336 0.13827 D3 2.07450 -0.00005 -0.00191 0.01907 0.01655 2.09106 D4 -0.91283 -0.00028 -0.01572 0.00143 -0.01471 -0.92754 D5 2.17379 0.00042 0.00619 0.00857 0.01592 2.18971 D6 -1.93009 -0.00396 0.01264 -0.02346 -0.01066 -1.94075 D7 -0.01722 0.00130 -0.00168 0.03152 0.02926 0.01203 D8 -3.00455 0.00106 -0.01548 0.01388 -0.00201 -3.00656 D9 0.08663 0.00227 0.00675 0.03682 0.04472 0.13135 D10 2.26593 -0.00210 0.01320 0.00479 0.01814 2.28407 D11 -2.10439 0.00315 -0.00112 0.05976 0.05805 -2.04633 D12 1.19147 0.00291 -0.01493 0.04212 0.02679 1.21826 D13 -3.09014 0.00157 0.00389 0.01386 0.01777 -3.07237 D14 -1.03431 -0.00058 0.00106 -0.00678 -0.00549 -1.03980 D15 1.06626 -0.00305 0.00154 -0.01818 -0.01633 1.04993 D16 -1.04961 0.00017 -0.00017 0.00434 0.00415 -1.04546 D17 1.00622 -0.00197 -0.00300 -0.01630 -0.01911 0.98711 D18 3.10679 -0.00445 -0.00252 -0.02770 -0.02995 3.07684 D19 1.05901 -0.00304 0.00101 -0.02088 -0.01961 1.03939 D20 3.11484 -0.00518 -0.00181 -0.04152 -0.04287 3.07197 D21 -1.06777 -0.00766 -0.00133 -0.05292 -0.05371 -1.12149 D22 1.64012 -0.01215 -0.01213 -0.08998 -0.10032 1.53980 D23 -0.53571 -0.00828 -0.01787 -0.07787 -0.09355 -0.62926 D24 -2.60351 -0.01191 -0.01706 -0.07106 -0.08740 -2.69091 D25 0.30259 -0.01379 -0.00994 -0.07892 -0.08259 0.21999 D26 -2.32646 -0.00218 0.01221 0.02665 0.04137 -2.28509 D27 -0.45276 -0.00004 0.00795 0.06118 0.07529 -0.37747 D28 1.86695 0.00039 0.01790 0.02590 0.04321 1.91016 D29 1.53577 -0.00796 -0.01196 -0.07247 -0.08510 1.45067 D30 -2.32646 -0.00218 0.01221 0.02665 0.04137 -2.28509 D31 1.86695 0.00039 0.01790 0.02590 0.04321 1.91016 D32 1.53577 -0.00796 -0.01196 -0.07247 -0.08510 1.45067 D33 -0.45276 -0.00004 0.00795 0.06118 0.07529 -0.37747 D34 -3.10766 -0.00010 0.00265 0.01388 0.01668 -3.09098 D35 -1.05039 -0.00330 -0.00007 -0.01361 -0.01345 -1.06384 D36 1.07641 -0.00214 0.00241 0.00956 0.01223 1.08864 D37 1.04873 -0.00125 0.00017 -0.00929 -0.00900 1.03973 D38 3.10600 -0.00445 -0.00256 -0.03678 -0.03913 3.06687 D39 -1.05039 -0.00330 -0.00007 -0.01361 -0.01345 -1.06384 D40 -1.00853 0.00195 0.00289 0.01820 0.02112 -0.98741 D41 1.04873 -0.00125 0.00017 -0.00929 -0.00900 1.03973 D42 -3.10766 -0.00010 0.00265 0.01388 0.01668 -3.09098 D43 3.10679 -0.00445 -0.00252 -0.02770 -0.02995 3.07684 D44 1.06626 -0.00305 0.00154 -0.01818 -0.01633 1.04993 D45 -1.06777 -0.00766 -0.00133 -0.05292 -0.05371 -1.12149 D46 1.00622 -0.00197 -0.00300 -0.01630 -0.01911 0.98711 D47 -1.03431 -0.00058 0.00106 -0.00678 -0.00549 -1.03980 D48 3.11484 -0.00518 -0.00181 -0.04152 -0.04287 3.07197 D49 -1.04961 0.00017 -0.00017 0.00434 0.00415 -1.04546 D50 -3.09014 0.00157 0.00389 0.01386 0.01777 -3.07237 D51 1.05901 -0.00304 0.00101 -0.02088 -0.01961 1.03939 D52 1.19147 0.00291 -0.01493 0.04212 0.02679 1.21826 D53 2.26593 -0.00210 0.01320 0.00479 0.01814 2.28407 D54 -2.10439 0.00315 -0.00112 0.05976 0.05805 -2.04633 D55 0.08663 0.00227 0.00675 0.03682 0.04472 0.13135 D56 -3.00455 0.00106 -0.01548 0.01388 -0.00201 -3.00656 D57 -1.93009 -0.00396 0.01264 -0.02346 -0.01066 -1.94075 D58 -0.01722 0.00130 -0.00168 0.03152 0.02926 0.01203 D59 2.17379 0.00042 0.00619 0.00857 0.01592 2.18971 D60 -0.91283 -0.00028 -0.01572 0.00143 -0.01471 -0.92754 D61 0.16164 -0.00530 0.01241 -0.03591 -0.02336 0.13827 D62 2.07450 -0.00005 -0.00191 0.01907 0.01655 2.09106 D63 -2.01767 -0.00093 0.00596 -0.00388 0.00322 -2.01445 D64 0.30259 -0.01379 -0.00994 -0.07892 -0.08259 0.21999 D65 1.64012 -0.01215 -0.01213 -0.08998 -0.10032 1.53980 D66 -0.53571 -0.00828 -0.01787 -0.07787 -0.09355 -0.62926 D67 -2.60351 -0.01191 -0.01706 -0.07106 -0.08740 -2.69091 Item Value Threshold Converged? Maximum Force 0.075320 0.000450 NO RMS Force 0.011958 0.000300 NO Maximum Displacement 0.177443 0.001800 NO RMS Displacement 0.041493 0.001200 NO Predicted change in Energy=-3.964590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174512 2.593757 0.042570 2 1 0 0.040150 3.131120 0.963610 3 1 0 0.314831 3.114785 -0.769340 4 6 0 -1.724493 2.533777 -0.245802 5 1 0 -1.987505 1.411376 -0.182206 6 1 0 -2.318372 3.136086 0.421149 7 1 0 -1.881781 3.034737 -1.213270 8 6 0 0.481420 1.180226 0.117502 9 1 0 0.312354 0.694513 -0.839536 10 1 0 1.548053 1.331227 0.246116 11 6 0 0.061266 0.189803 1.251303 12 1 0 0.687734 -0.685752 1.117175 13 1 0 0.301177 0.645198 2.208111 14 6 0 -1.413730 -0.311808 1.333176 15 1 0 -1.448326 -1.027443 2.143605 16 1 0 -1.659327 -0.835933 0.412237 17 6 0 -2.438869 0.850181 1.629937 18 1 0 -3.288271 0.865517 0.967686 19 1 0 -2.904530 0.615809 2.599433 20 1 0 -1.808859 1.815527 1.565144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087728 0.000000 3 H 1.081723 1.754660 0.000000 4 C 1.577719 2.221140 2.184149 0.000000 5 H 2.176119 2.895134 2.923539 1.154558 0.000000 6 H 2.243564 2.420107 2.889893 1.077169 1.856915 7 H 2.164801 2.905497 2.242451 1.100770 1.926025 8 C 1.560106 2.171775 2.134657 2.613454 2.497768 9 H 2.149949 3.043433 2.421291 2.807874 2.497064 10 H 2.145377 2.455236 2.394382 3.521032 3.562310 11 C 2.701041 2.955429 3.564101 3.305219 2.782922 12 H 3.557165 3.874463 4.259352 4.247577 3.639127 13 H 2.951733 2.792262 3.868366 3.700238 3.396868 14 C 3.412277 3.755543 4.376076 3.269113 2.365368 15 H 4.376076 4.571827 5.362091 4.297421 3.412909 16 H 3.755543 4.350833 4.571827 3.433979 2.347651 17 C 3.269113 3.433979 4.297421 2.619775 1.950007 18 H 3.679422 4.026333 4.588988 2.588638 1.819946 19 H 4.231173 4.204027 5.287513 3.628561 3.035025 20 H 2.365368 2.347651 3.412909 1.950007 1.802355 6 7 8 9 10 6 H 0.000000 7 H 1.694759 0.000000 8 C 3.428764 3.285557 0.000000 9 H 3.804120 3.229637 1.086473 0.000000 10 H 4.270527 4.098233 1.084919 1.763802 0.000000 11 C 3.877167 4.235942 1.563001 2.165499 2.126919 12 H 4.911983 5.086789 2.126919 2.423790 2.359470 13 H 4.032344 4.709676 2.165499 3.048066 2.423790 14 C 3.679422 4.231173 2.701041 2.951733 3.557165 15 H 4.588988 5.287513 3.564101 3.868366 4.259352 16 H 4.026333 4.204027 2.955429 2.792262 3.874463 17 C 2.588638 3.628561 3.305219 3.700238 4.247577 18 H 2.528812 3.382351 3.877167 4.032344 4.911983 19 H 3.382351 4.629679 4.235942 4.709676 5.086789 20 H 1.819946 3.035025 2.782922 3.396868 3.639127 11 12 13 14 15 11 C 0.000000 12 H 1.084919 0.000000 13 H 1.086473 1.763802 0.000000 14 C 1.560106 2.145377 2.149949 0.000000 15 H 2.134657 2.394382 2.421291 1.081723 0.000000 16 H 2.171775 2.455236 3.043433 1.087728 1.754660 17 C 2.613454 3.521032 2.807874 1.577719 2.184149 18 H 3.428764 4.270527 3.804120 2.243564 2.889893 19 H 3.285557 4.098233 3.229637 2.164801 2.242451 20 H 2.497768 3.562310 2.497064 2.176119 2.923539 16 17 18 19 20 16 H 0.000000 17 C 2.221140 0.000000 18 H 2.420107 1.077169 0.000000 19 H 2.905497 1.100770 1.694759 0.000000 20 H 2.895134 1.154558 1.856915 1.926025 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524922 -1.623381 0.122698 2 1 0 0.436898 -2.131093 0.105874 3 1 0 -1.283396 -2.353912 0.370019 4 6 0 -0.866582 -0.982264 -1.277814 5 1 0 -0.887798 0.154712 -1.078218 6 1 0 -0.179825 -1.251553 -2.062761 7 1 0 -1.802407 -1.452519 -1.616613 8 6 0 -0.524922 -0.578964 1.281631 9 1 0 -1.517664 -0.139189 1.320161 10 1 0 -0.351998 -1.125998 2.202446 11 6 0 0.524922 0.578964 1.281631 12 1 0 0.351998 1.125998 2.202446 13 1 0 1.517664 0.139189 1.320161 14 6 0 0.524922 1.623381 0.122698 15 1 0 1.283396 2.353912 0.370019 16 1 0 -0.436898 2.131093 0.105874 17 6 0 0.866582 0.982264 -1.277814 18 1 0 0.179825 1.251553 -2.062761 19 1 0 1.802407 1.452519 -1.616613 20 1 0 0.887798 -0.154712 -1.078218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0523277 2.9234003 1.9027674 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.3038139505 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -233.994240213 A.U. after 11 cycles Convg = 0.9955D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005017894 -0.006939982 0.012164482 2 1 -0.000903092 0.000425189 -0.001852437 3 1 0.000677922 0.003062607 0.001293733 4 6 0.018716325 -0.013405528 -0.038763948 5 1 0.001291360 0.063833870 -0.032493166 6 1 0.000008118 -0.005217896 0.006005854 7 1 -0.002070183 -0.019427528 0.000224378 8 6 -0.008582527 -0.000622140 -0.001145867 9 1 0.002769128 -0.000696504 -0.000414225 10 1 0.001345054 -0.001321693 -0.004022657 11 6 -0.005469065 0.006635447 0.001191638 12 1 0.001906896 -0.000069963 0.004012065 13 1 0.002417956 -0.001523282 0.000397329 14 6 0.001489023 0.008450144 -0.012152987 15 1 -0.001754574 -0.002601859 -0.001290226 16 1 -0.000920883 0.000355372 0.001858378 17 6 0.022832880 -0.004375243 0.038628610 18 1 0.003747166 0.003610841 -0.006018086 19 1 0.012623386 0.014911338 -0.000258753 20 1 -0.045106998 -0.045083191 0.032635887 ------------------------------------------------------------------- Cartesian Forces: Max 0.063833870 RMS 0.016279467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046477044 RMS 0.007416125 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.35D-02 DEPred=-3.96D-02 R= 1.35D+00 SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7192D+00 Trust test= 1.35D+00 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00848 0.00858 0.01258 0.01996 Eigenvalues --- 0.02396 0.02954 0.03358 0.03568 0.04488 Eigenvalues --- 0.04538 0.04595 0.04983 0.05542 0.05653 Eigenvalues --- 0.06335 0.06463 0.07258 0.08183 0.08317 Eigenvalues --- 0.08413 0.08911 0.09020 0.09352 0.09361 Eigenvalues --- 0.09458 0.10006 0.10193 0.12265 0.12794 Eigenvalues --- 0.14013 0.15083 0.15739 0.17296 0.18747 Eigenvalues --- 0.26714 0.27859 0.28042 0.29479 0.32180 Eigenvalues --- 0.37177 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.40862 0.47275 0.51300 RFO step: Lambda=-9.76478924D-03 EMin= 4.53143950D-03 Quartic linear search produced a step of 1.27974. Iteration 1 RMS(Cart)= 0.04726973 RMS(Int)= 0.02127156 Iteration 2 RMS(Cart)= 0.01789411 RMS(Int)= 0.00447751 Iteration 3 RMS(Cart)= 0.00016695 RMS(Int)= 0.00446943 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00446943 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00446943 ClnCor: largest displacement from symmetrization is 4.85D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 -0.00154 -0.01079 0.00327 -0.00752 2.04799 R2 2.04416 0.00081 -0.00351 0.00893 0.00543 2.04959 R3 2.98146 -0.00472 0.01187 -0.02036 -0.00893 2.97253 R4 2.94817 -0.00492 -0.03407 0.00787 -0.02589 2.92228 R5 2.18180 -0.04648 -0.22008 -0.03819 -0.26095 1.92084 R6 2.03555 0.00080 0.06445 -0.06065 0.00381 2.03936 R7 2.08015 -0.00874 -0.05784 0.01239 -0.04545 2.03471 R8 3.68498 0.03014 0.29386 0.06740 0.36276 4.04774 R9 3.68498 0.03014 0.29386 0.06740 0.36276 4.04774 R10 2.05314 0.00025 0.00492 -0.00298 0.00194 2.05508 R11 2.05020 0.00066 -0.00076 0.00543 0.00467 2.05487 R12 2.95364 -0.00319 -0.04527 0.01610 -0.02950 2.92414 R13 2.05020 0.00066 -0.00076 0.00543 0.00467 2.05487 R14 2.05314 0.00025 0.00492 -0.00298 0.00194 2.05508 R15 2.94817 -0.00492 -0.03407 0.00787 -0.02589 2.92228 R16 2.04416 0.00081 -0.00351 0.00893 0.00543 2.04959 R17 2.05551 -0.00154 -0.01079 0.00327 -0.00752 2.04799 R18 2.98146 -0.00472 0.01187 -0.02036 -0.00893 2.97253 R19 2.03555 0.00080 0.06445 -0.06065 0.00381 2.03936 R20 2.08015 -0.00874 -0.05784 0.01239 -0.04545 2.03471 R21 2.18180 -0.04648 -0.22008 -0.03819 -0.26095 1.92084 A1 1.88422 -0.00108 -0.01707 0.00458 -0.01266 1.87157 A2 1.94704 0.00230 0.02093 -0.02044 -0.00010 1.94694 A3 1.90071 0.00088 0.02870 -0.00113 0.02800 1.92871 A4 1.90238 -0.00209 -0.01263 -0.00428 -0.01606 1.88632 A5 1.85695 0.00149 -0.02300 0.02845 0.00556 1.86251 A6 1.96859 -0.00155 0.00073 -0.00444 -0.00566 1.96293 A7 1.82419 0.00427 0.03555 0.02139 0.06154 1.88573 A8 1.99020 -0.00355 -0.00545 -0.03573 -0.03938 1.95082 A9 1.85847 0.00067 0.00763 0.02851 0.03655 1.89502 A10 1.45732 0.00136 0.00087 0.00378 -0.00390 1.45342 A11 1.96480 -0.00284 -0.04475 -0.00144 -0.05128 1.91352 A12 2.04686 -0.00311 -0.03434 -0.02519 -0.06251 1.98436 A13 1.13836 0.00173 -0.01339 0.02020 0.00447 1.14283 A14 1.78333 0.00418 0.04109 0.00995 0.05207 1.83540 A15 1.16700 -0.00518 -0.01176 -0.03552 -0.03843 1.12857 A16 2.92987 -0.00179 0.01773 -0.03428 -0.01311 2.91676 A17 1.96459 -0.00008 0.04710 -0.01363 0.02176 1.98635 A18 1.87268 -0.00037 0.00696 0.00372 0.01142 1.88410 A19 1.86810 0.00233 0.01866 -0.01481 0.00403 1.87213 A20 2.08973 -0.00177 -0.00338 -0.00332 -0.00867 2.08106 A21 1.89614 -0.00211 -0.03675 0.00584 -0.03100 1.86514 A22 1.89006 0.00272 0.02924 -0.02400 0.00522 1.89528 A23 1.84054 -0.00101 -0.02032 0.03414 0.01500 1.85554 A24 1.84054 -0.00101 -0.02032 0.03414 0.01500 1.85554 A25 1.89006 0.00272 0.02924 -0.02400 0.00522 1.89528 A26 2.08973 -0.00177 -0.00338 -0.00332 -0.00867 2.08106 A27 1.89614 -0.00211 -0.03675 0.00584 -0.03100 1.86514 A28 1.86810 0.00233 0.01866 -0.01481 0.00403 1.87213 A29 1.87268 -0.00037 0.00696 0.00372 0.01142 1.88410 A30 1.85695 0.00149 -0.02300 0.02845 0.00556 1.86251 A31 1.90071 0.00088 0.02870 -0.00113 0.02800 1.92871 A32 1.96859 -0.00155 0.00073 -0.00444 -0.00566 1.96293 A33 1.88422 -0.00108 -0.01707 0.00458 -0.01266 1.87157 A34 1.90238 -0.00209 -0.01263 -0.00428 -0.01606 1.88632 A35 1.94704 0.00230 0.02093 -0.02044 -0.00010 1.94694 A36 1.45732 0.00136 0.00087 0.00378 -0.00390 1.45342 A37 1.16700 -0.00518 -0.01176 -0.03552 -0.03843 1.12857 A38 2.92987 -0.00179 0.01773 -0.03428 -0.01311 2.91676 A39 1.13836 0.00173 -0.01339 0.02020 0.00447 1.14283 A40 1.99020 -0.00355 -0.00545 -0.03573 -0.03938 1.95082 A41 1.85847 0.00067 0.00763 0.02851 0.03655 1.89502 A42 1.82419 0.00427 0.03555 0.02139 0.06154 1.88573 A43 1.78333 0.00418 0.04109 0.00995 0.05207 1.83540 A44 1.96480 -0.00284 -0.04475 -0.00144 -0.05128 1.91352 A45 2.04686 -0.00311 -0.03434 -0.02519 -0.06251 1.98436 A46 1.96459 -0.00008 0.04710 -0.01363 0.02176 1.98635 D1 -2.01445 -0.00070 0.00412 0.01509 0.02301 -1.99144 D2 0.13827 -0.00339 -0.02990 0.00680 -0.02290 0.11537 D3 2.09106 0.00027 0.02118 0.01806 0.04108 2.13214 D4 -0.92754 0.00050 -0.01882 0.03230 0.00861 -0.91893 D5 2.18971 0.00057 0.02037 0.02474 0.04874 2.23846 D6 -1.94075 -0.00211 -0.01364 0.01644 0.00283 -1.93792 D7 0.01203 0.00155 0.03744 0.02771 0.06681 0.07885 D8 -3.00656 0.00177 -0.00257 0.04195 0.03434 -2.97222 D9 0.13135 0.00104 0.05723 -0.00517 0.05564 0.18699 D10 2.28407 -0.00165 0.02321 -0.01346 0.00973 2.29380 D11 -2.04633 0.00202 0.07429 -0.00220 0.07371 -1.97262 D12 1.21826 0.00224 0.03429 0.01205 0.04124 1.25949 D13 -3.07237 -0.00027 0.02274 -0.06899 -0.04623 -3.11860 D14 -1.03980 -0.00173 -0.00703 -0.06778 -0.07453 -1.11433 D15 1.04993 -0.00234 -0.02090 -0.03673 -0.05705 0.99288 D16 -1.04546 -0.00031 0.00531 -0.04925 -0.04389 -1.08935 D17 0.98711 -0.00177 -0.02446 -0.04804 -0.07219 0.91493 D18 3.07684 -0.00239 -0.03833 -0.01699 -0.05470 3.02214 D19 1.03939 -0.00280 -0.02510 -0.03861 -0.06321 0.97618 D20 3.07197 -0.00427 -0.05487 -0.03740 -0.09151 2.98046 D21 -1.12149 -0.00488 -0.06874 -0.00634 -0.07403 -1.19551 D22 1.53980 -0.00805 -0.12838 -0.02239 -0.14410 1.39570 D23 -0.62926 -0.00487 -0.11972 0.00811 -0.10497 -0.73423 D24 -2.69091 -0.00590 -0.11184 0.01465 -0.09191 -2.78282 D25 0.21999 -0.00798 -0.10570 -0.02298 -0.10714 0.11285 D26 -2.28509 -0.00117 0.05294 0.00994 0.06689 -2.21821 D27 -0.37747 0.00247 0.09636 0.02656 0.13788 -0.23959 D28 1.91016 0.00172 0.05530 0.03984 0.09575 2.00591 D29 1.45067 -0.00573 -0.10890 -0.02566 -0.13278 1.31789 D30 -2.28509 -0.00117 0.05294 0.00994 0.06689 -2.21821 D31 1.91016 0.00172 0.05530 0.03984 0.09575 2.00591 D32 1.45067 -0.00573 -0.10890 -0.02566 -0.13278 1.31789 D33 -0.37747 0.00247 0.09636 0.02656 0.13788 -0.23959 D34 -3.09098 -0.00055 0.02134 -0.00006 0.02152 -3.06946 D35 -1.06384 -0.00221 -0.01721 0.01259 -0.00427 -1.06811 D36 1.08864 -0.00164 0.01565 -0.00644 0.00953 1.09817 D37 1.03973 -0.00112 -0.01152 0.01897 0.00771 1.04744 D38 3.06687 -0.00278 -0.05007 0.03162 -0.01808 3.04879 D39 -1.06384 -0.00221 -0.01721 0.01259 -0.00427 -1.06811 D40 -0.98741 0.00054 0.02703 0.00632 0.03350 -0.95391 D41 1.03973 -0.00112 -0.01152 0.01897 0.00771 1.04744 D42 -3.09098 -0.00055 0.02134 -0.00006 0.02152 -3.06946 D43 3.07684 -0.00239 -0.03833 -0.01699 -0.05470 3.02214 D44 1.04993 -0.00234 -0.02090 -0.03673 -0.05705 0.99288 D45 -1.12149 -0.00488 -0.06874 -0.00634 -0.07403 -1.19551 D46 0.98711 -0.00177 -0.02446 -0.04804 -0.07219 0.91493 D47 -1.03980 -0.00173 -0.00703 -0.06778 -0.07453 -1.11433 D48 3.07197 -0.00427 -0.05487 -0.03740 -0.09151 2.98046 D49 -1.04546 -0.00031 0.00531 -0.04925 -0.04389 -1.08935 D50 -3.07237 -0.00027 0.02274 -0.06899 -0.04623 -3.11860 D51 1.03939 -0.00280 -0.02510 -0.03861 -0.06321 0.97618 D52 1.21826 0.00224 0.03429 0.01205 0.04124 1.25949 D53 2.28407 -0.00165 0.02321 -0.01346 0.00973 2.29380 D54 -2.04633 0.00202 0.07429 -0.00220 0.07371 -1.97262 D55 0.13135 0.00104 0.05723 -0.00517 0.05564 0.18699 D56 -3.00656 0.00177 -0.00257 0.04195 0.03434 -2.97222 D57 -1.94075 -0.00211 -0.01364 0.01644 0.00283 -1.93792 D58 0.01203 0.00155 0.03744 0.02771 0.06681 0.07885 D59 2.18971 0.00057 0.02037 0.02474 0.04874 2.23846 D60 -0.92754 0.00050 -0.01882 0.03230 0.00861 -0.91893 D61 0.13827 -0.00339 -0.02990 0.00680 -0.02290 0.11537 D62 2.09106 0.00027 0.02118 0.01806 0.04108 2.13214 D63 -2.01445 -0.00070 0.00412 0.01509 0.02301 -1.99144 D64 0.21999 -0.00798 -0.10570 -0.02298 -0.10714 0.11285 D65 1.53980 -0.00805 -0.12838 -0.02239 -0.14410 1.39570 D66 -0.62926 -0.00487 -0.11972 0.00811 -0.10497 -0.73423 D67 -2.69091 -0.00590 -0.11184 0.01465 -0.09191 -2.78282 Item Value Threshold Converged? Maximum Force 0.046477 0.000450 NO RMS Force 0.007416 0.000300 NO Maximum Displacement 0.249713 0.001800 NO RMS Displacement 0.058268 0.001200 NO Predicted change in Energy=-3.936045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181464 2.578712 0.062317 2 1 0 -0.027008 3.110152 0.994105 3 1 0 0.337773 3.131715 -0.712878 4 6 0 -1.705741 2.515339 -0.320922 5 1 0 -2.000744 1.543518 -0.279193 6 1 0 -2.311588 3.107284 0.347800 7 1 0 -1.834643 2.965416 -1.290531 8 6 0 0.471419 1.178192 0.122780 9 1 0 0.312477 0.692570 -0.837201 10 1 0 1.543564 1.326183 0.227769 11 6 0 0.055804 0.198454 1.246075 12 1 0 0.688384 -0.679066 1.135534 13 1 0 0.302655 0.646456 2.205770 14 6 0 -1.407754 -0.296345 1.313433 15 1 0 -1.445045 -1.055595 2.087057 16 1 0 -1.690692 -0.772803 0.382063 17 6 0 -2.412172 0.849169 1.704908 18 1 0 -3.262348 0.880322 1.040929 19 1 0 -2.821413 0.629388 2.676270 20 1 0 -1.913057 1.733641 1.662514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083751 0.000000 3 H 1.084595 1.745658 0.000000 4 C 1.572994 2.213875 2.170138 0.000000 5 H 2.120857 2.823342 2.859914 1.016466 0.000000 6 H 2.213215 2.374242 2.853900 1.079184 1.713216 7 H 2.170884 2.916857 2.254047 1.076720 1.752766 8 C 1.546405 2.177179 2.128952 2.593234 2.531133 9 H 2.147240 3.051825 2.442442 2.768075 2.527148 10 H 2.138205 2.497301 2.366155 3.503304 3.586971 11 C 2.668934 2.923753 3.538506 3.305523 2.892236 12 H 3.538579 3.858751 4.249894 4.249391 3.764670 13 H 2.926154 2.765250 3.833569 3.729686 3.505055 14 C 3.366754 3.689533 4.347918 3.265805 2.504634 15 H 4.347918 4.534184 5.343373 4.314846 3.558557 16 H 3.689533 4.268463 4.534184 3.362483 2.428731 17 C 3.265805 3.362483 4.314846 2.716460 2.141973 18 H 3.651583 3.929601 4.594070 2.636464 1.942729 19 H 4.195468 4.097874 5.265778 3.712775 3.200608 20 H 2.504634 2.428731 3.558557 2.141973 1.952962 6 7 8 9 10 6 H 0.000000 7 H 1.712230 0.000000 8 C 3.393694 3.241842 0.000000 9 H 3.757764 3.159345 1.087500 0.000000 10 H 4.248402 4.050259 1.087390 1.746768 0.000000 11 C 3.856519 4.202885 1.547390 2.156403 2.126535 12 H 4.894569 5.053089 2.126535 2.431949 2.361439 13 H 4.042524 4.708475 2.156403 3.043337 2.431949 14 C 3.651583 4.195468 2.668934 2.926154 3.538579 15 H 4.594070 5.265778 3.538506 3.833569 4.249894 16 H 3.929601 4.097874 2.923753 2.765250 3.858751 17 C 2.636464 3.712775 3.305523 3.729686 4.249391 18 H 2.518677 3.438265 3.856519 4.042524 4.894569 19 H 3.438265 4.708105 4.202885 4.708475 5.053089 20 H 1.942729 3.200608 2.892236 3.505055 3.764670 11 12 13 14 15 11 C 0.000000 12 H 1.087390 0.000000 13 H 1.087500 1.746768 0.000000 14 C 1.546405 2.138205 2.147240 0.000000 15 H 2.128952 2.366155 2.442442 1.084595 0.000000 16 H 2.177179 2.497301 3.051825 1.083751 1.745658 17 C 2.593234 3.503304 2.768075 1.572994 2.170138 18 H 3.393694 4.248402 3.757764 2.213215 2.853900 19 H 3.241842 4.050259 3.159345 2.170884 2.254047 20 H 2.531133 3.586971 2.527148 2.120857 2.859914 16 17 18 19 20 16 H 0.000000 17 C 2.213875 0.000000 18 H 2.374242 1.079184 0.000000 19 H 2.916857 1.076720 1.712230 0.000000 20 H 2.823342 1.016466 1.713216 1.752766 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527642 -1.598547 0.119012 2 1 0 0.436154 -2.089190 0.049135 3 1 0 -1.256464 -2.357797 0.381125 4 6 0 -0.954978 -0.965819 -1.256251 5 1 0 -0.975473 0.044360 -1.145242 6 1 0 -0.270973 -1.229840 -2.048128 7 1 0 -1.901138 -1.388250 -1.548927 8 6 0 -0.527642 -0.565860 1.270066 9 1 0 -1.517145 -0.117247 1.317876 10 1 0 -0.385558 -1.115994 2.197202 11 6 0 0.527642 0.565860 1.270066 12 1 0 0.385558 1.115994 2.197202 13 1 0 1.517145 0.117247 1.317876 14 6 0 0.527642 1.598547 0.119012 15 1 0 1.256464 2.357797 0.381125 16 1 0 -0.436154 2.089190 0.049135 17 6 0 0.954978 0.965819 -1.256251 18 1 0 0.270973 1.229840 -2.048128 19 1 0 1.901138 1.388250 -1.548927 20 1 0 0.975473 -0.044360 -1.145242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840675 2.9047107 1.9218008 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4801745752 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.024490311 A.U. after 11 cycles Convg = 0.2257D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007267588 -0.002705135 -0.001024419 2 1 -0.000580676 -0.001033865 0.001349956 3 1 0.000969659 0.001792090 0.002363211 4 6 0.032658129 0.061703177 -0.009225191 5 1 -0.019201873 -0.039993020 -0.014099949 6 1 -0.000486586 0.000442021 0.001337268 7 1 -0.002026957 -0.005868555 -0.008984840 8 6 0.000550217 -0.001518652 -0.004791157 9 1 0.000260706 -0.000045377 -0.000181136 10 1 -0.000026735 -0.001180194 -0.001328037 11 6 0.001504848 0.000639198 0.004784463 12 1 0.000842607 0.000831046 0.001325380 13 1 0.000213817 -0.000157692 0.000179591 14 6 -0.003055052 0.007122656 0.001058043 15 1 -0.000639953 -0.001933186 -0.002364285 16 1 0.000339564 0.001137048 -0.001349171 17 6 -0.022037953 -0.066248028 0.009190598 18 1 -0.000663064 0.000049966 -0.001333523 19 1 0.002895366 0.005496924 0.008982011 20 1 0.015751525 0.041469579 0.014111188 ------------------------------------------------------------------- Cartesian Forces: Max 0.066248028 RMS 0.015652872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049438772 RMS 0.006637932 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.03D-02 DEPred=-3.94D-02 R= 7.69D-01 SS= 1.41D+00 RLast= 8.80D-01 DXNew= 1.4270D+00 2.6401D+00 Trust test= 7.69D-01 RLast= 8.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00888 0.00910 0.01330 0.02025 Eigenvalues --- 0.02349 0.02962 0.03342 0.03655 0.04515 Eigenvalues --- 0.04516 0.04666 0.05016 0.05500 0.05536 Eigenvalues --- 0.06352 0.06423 0.07365 0.07987 0.08311 Eigenvalues --- 0.08537 0.08673 0.09082 0.09341 0.09357 Eigenvalues --- 0.09873 0.10253 0.10598 0.12210 0.12791 Eigenvalues --- 0.14069 0.15025 0.15546 0.17165 0.18632 Eigenvalues --- 0.26892 0.27862 0.28004 0.33252 0.37135 Eigenvalues --- 0.37210 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.39511 0.42910 0.51234 0.52721 RFO step: Lambda=-1.49089910D-02 EMin= 4.56702994D-03 Quartic linear search produced a step of -0.10186. Iteration 1 RMS(Cart)= 0.02354029 RMS(Int)= 0.00076647 Iteration 2 RMS(Cart)= 0.00041332 RMS(Int)= 0.00044203 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00044203 ClnCor: largest displacement from symmetrization is 8.70D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04799 0.00057 0.00077 -0.00104 -0.00028 2.04771 R2 2.04959 -0.00031 -0.00055 -0.00033 -0.00089 2.04870 R3 2.97253 -0.00604 0.00091 -0.00345 -0.00250 2.97002 R4 2.92228 0.00358 0.00264 -0.00330 -0.00080 2.92148 R5 1.92084 0.04944 0.02658 0.05854 0.08539 2.00623 R6 2.03936 0.00134 -0.00039 0.01031 0.00992 2.04928 R7 2.03471 0.00588 0.00463 0.00143 0.00606 2.04077 R8 4.04774 0.01550 -0.03695 0.13855 0.10162 4.14936 R9 4.04774 0.01550 -0.03695 0.13855 0.10162 4.14936 R10 2.05508 0.00014 -0.00020 0.00073 0.00053 2.05561 R11 2.05487 -0.00032 -0.00048 -0.00021 -0.00068 2.05419 R12 2.92414 0.00499 0.00300 -0.00459 -0.00182 2.92232 R13 2.05487 -0.00032 -0.00048 -0.00021 -0.00068 2.05419 R14 2.05508 0.00014 -0.00020 0.00073 0.00053 2.05561 R15 2.92228 0.00358 0.00264 -0.00330 -0.00080 2.92148 R16 2.04959 -0.00031 -0.00055 -0.00033 -0.00089 2.04870 R17 2.04799 0.00057 0.00077 -0.00104 -0.00028 2.04771 R18 2.97253 -0.00604 0.00091 -0.00345 -0.00250 2.97002 R19 2.03936 0.00134 -0.00039 0.01031 0.00992 2.04928 R20 2.03471 0.00588 0.00463 0.00143 0.00606 2.04077 R21 1.92084 0.04944 0.02658 0.05854 0.08539 2.00623 A1 1.87157 -0.00009 0.00129 -0.00591 -0.00464 1.86693 A2 1.94694 -0.00042 0.00001 -0.00558 -0.00551 1.94143 A3 1.92871 -0.00067 -0.00285 0.00686 0.00412 1.93283 A4 1.88632 -0.00007 0.00164 -0.00232 -0.00066 1.88566 A5 1.86251 -0.00064 -0.00057 -0.00337 -0.00390 1.85861 A6 1.96293 0.00181 0.00058 0.00940 0.00977 1.97270 A7 1.88573 -0.00271 -0.00627 0.01419 0.00736 1.89308 A8 1.95082 0.00021 0.00401 -0.00902 -0.00517 1.94565 A9 1.89502 0.00400 -0.00372 0.02617 0.02191 1.91693 A10 1.45342 -0.00467 0.00040 -0.01350 -0.01217 1.44124 A11 1.91352 0.00021 0.00522 -0.02452 -0.01892 1.89460 A12 1.98436 -0.00227 0.00637 -0.04181 -0.03478 1.94958 A13 1.14283 0.00125 -0.00046 0.00795 0.00739 1.15022 A14 1.83540 0.00070 -0.00530 0.03461 0.02907 1.86447 A15 1.12857 0.00088 0.00391 -0.01862 -0.01539 1.11318 A16 2.91676 0.00134 0.00134 -0.00091 -0.00112 2.91564 A17 1.98635 -0.00113 -0.00222 0.00071 -0.00148 1.98487 A18 1.88410 -0.00065 -0.00116 0.01356 0.01240 1.89650 A19 1.87213 -0.00071 -0.00041 0.00167 0.00130 1.87343 A20 2.08106 0.00311 0.00088 -0.01194 -0.01128 2.06979 A21 1.86514 -0.00009 0.00316 -0.01435 -0.01119 1.85394 A22 1.89528 -0.00019 -0.00053 0.01300 0.01258 1.90786 A23 1.85554 -0.00176 -0.00153 -0.00366 -0.00519 1.85034 A24 1.85554 -0.00176 -0.00153 -0.00366 -0.00519 1.85034 A25 1.89528 -0.00019 -0.00053 0.01300 0.01258 1.90786 A26 2.08106 0.00311 0.00088 -0.01194 -0.01128 2.06979 A27 1.86514 -0.00009 0.00316 -0.01435 -0.01119 1.85394 A28 1.87213 -0.00071 -0.00041 0.00167 0.00130 1.87343 A29 1.88410 -0.00065 -0.00116 0.01356 0.01240 1.89650 A30 1.86251 -0.00064 -0.00057 -0.00337 -0.00390 1.85861 A31 1.92871 -0.00067 -0.00285 0.00686 0.00412 1.93283 A32 1.96293 0.00181 0.00058 0.00940 0.00977 1.97270 A33 1.87157 -0.00009 0.00129 -0.00591 -0.00464 1.86693 A34 1.88632 -0.00007 0.00164 -0.00232 -0.00066 1.88566 A35 1.94694 -0.00042 0.00001 -0.00558 -0.00551 1.94143 A36 1.45342 -0.00467 0.00040 -0.01350 -0.01217 1.44124 A37 1.12857 0.00088 0.00391 -0.01862 -0.01539 1.11318 A38 2.91676 0.00134 0.00134 -0.00091 -0.00112 2.91564 A39 1.14283 0.00125 -0.00046 0.00795 0.00739 1.15022 A40 1.95082 0.00021 0.00401 -0.00902 -0.00517 1.94565 A41 1.89502 0.00400 -0.00372 0.02617 0.02191 1.91693 A42 1.88573 -0.00271 -0.00627 0.01419 0.00736 1.89308 A43 1.83540 0.00070 -0.00530 0.03461 0.02907 1.86447 A44 1.91352 0.00021 0.00522 -0.02452 -0.01892 1.89460 A45 1.98436 -0.00227 0.00637 -0.04181 -0.03478 1.94958 A46 1.98635 -0.00113 -0.00222 0.00071 -0.00148 1.98487 D1 -1.99144 0.00029 -0.00234 0.01591 0.01339 -1.97804 D2 0.11537 -0.00111 0.00233 -0.01073 -0.00840 0.10697 D3 2.13214 0.00228 -0.00418 0.04205 0.03785 2.16999 D4 -0.91893 0.00047 -0.00088 0.01434 0.01377 -0.90516 D5 2.23846 0.00068 -0.00496 0.02776 0.02258 2.26104 D6 -1.93792 -0.00071 -0.00029 0.00112 0.00079 -1.93713 D7 0.07885 0.00267 -0.00681 0.05389 0.04704 0.12588 D8 -2.97222 0.00087 -0.00350 0.02619 0.02296 -2.94927 D9 0.18699 0.00045 -0.00567 0.02790 0.02209 0.20908 D10 2.29380 -0.00094 -0.00099 0.00126 0.00030 2.29410 D11 -1.97262 0.00245 -0.00751 0.05403 0.04654 -1.92608 D12 1.25949 0.00064 -0.00420 0.02633 0.02246 1.28196 D13 -3.11860 0.00037 0.00471 -0.02924 -0.02455 3.14003 D14 -1.11433 -0.00041 0.00759 -0.03838 -0.03079 -1.14512 D15 0.99288 -0.00121 0.00581 -0.05018 -0.04435 0.94853 D16 -1.08935 -0.00045 0.00447 -0.03459 -0.03014 -1.11949 D17 0.91493 -0.00123 0.00735 -0.04374 -0.03638 0.87855 D18 3.02214 -0.00203 0.00557 -0.05554 -0.04994 2.97220 D19 0.97618 0.00009 0.00644 -0.03426 -0.02791 0.94827 D20 2.98046 -0.00070 0.00932 -0.04340 -0.03415 2.94631 D21 -1.19551 -0.00149 0.00754 -0.05520 -0.04771 -1.24322 D22 1.39570 -0.00277 0.01468 -0.05967 -0.04544 1.35027 D23 -0.73423 -0.00146 0.01069 -0.04261 -0.03227 -0.76649 D24 -2.78282 -0.00106 0.00936 -0.04328 -0.03495 -2.81776 D25 0.11285 0.00068 0.01091 -0.03916 -0.03020 0.08266 D26 -2.21821 0.00484 -0.00681 0.06240 0.05535 -2.16285 D27 -0.23959 0.00388 -0.01404 0.08348 0.06799 -0.17160 D28 2.00591 0.00213 -0.00975 0.05771 0.04782 2.05373 D29 1.31789 -0.00157 0.01352 -0.06999 -0.05664 1.26125 D30 -2.21821 0.00484 -0.00681 0.06240 0.05535 -2.16285 D31 2.00591 0.00213 -0.00975 0.05771 0.04782 2.05373 D32 1.31789 -0.00157 0.01352 -0.06999 -0.05664 1.26125 D33 -0.23959 0.00388 -0.01404 0.08348 0.06799 -0.17160 D34 -3.06946 0.00135 -0.00219 0.03723 0.03495 -3.03452 D35 -1.06811 0.00026 0.00044 0.02497 0.02530 -1.04281 D36 1.09817 0.00164 -0.00097 0.04619 0.04501 1.14318 D37 1.04744 -0.00003 -0.00079 0.01601 0.01523 1.06267 D38 3.04879 -0.00111 0.00184 0.00375 0.00559 3.05438 D39 -1.06811 0.00026 0.00044 0.02497 0.02530 -1.04281 D40 -0.95391 0.00106 -0.00341 0.02827 0.02488 -0.92903 D41 1.04744 -0.00003 -0.00079 0.01601 0.01523 1.06267 D42 -3.06946 0.00135 -0.00219 0.03723 0.03495 -3.03452 D43 3.02214 -0.00203 0.00557 -0.05554 -0.04994 2.97220 D44 0.99288 -0.00121 0.00581 -0.05018 -0.04435 0.94853 D45 -1.19551 -0.00149 0.00754 -0.05520 -0.04771 -1.24322 D46 0.91493 -0.00123 0.00735 -0.04374 -0.03638 0.87855 D47 -1.11433 -0.00041 0.00759 -0.03838 -0.03079 -1.14512 D48 2.98046 -0.00070 0.00932 -0.04340 -0.03415 2.94631 D49 -1.08935 -0.00045 0.00447 -0.03459 -0.03014 -1.11949 D50 -3.11860 0.00037 0.00471 -0.02924 -0.02455 3.14003 D51 0.97618 0.00009 0.00644 -0.03426 -0.02791 0.94827 D52 1.25949 0.00064 -0.00420 0.02633 0.02246 1.28196 D53 2.29380 -0.00094 -0.00099 0.00126 0.00030 2.29410 D54 -1.97262 0.00245 -0.00751 0.05403 0.04654 -1.92608 D55 0.18699 0.00045 -0.00567 0.02790 0.02209 0.20908 D56 -2.97222 0.00087 -0.00350 0.02619 0.02296 -2.94927 D57 -1.93792 -0.00071 -0.00029 0.00112 0.00079 -1.93713 D58 0.07885 0.00267 -0.00681 0.05389 0.04704 0.12588 D59 2.23846 0.00068 -0.00496 0.02776 0.02258 2.26104 D60 -0.91893 0.00047 -0.00088 0.01434 0.01377 -0.90516 D61 0.11537 -0.00111 0.00233 -0.01073 -0.00840 0.10697 D62 2.13214 0.00228 -0.00418 0.04205 0.03785 2.16999 D63 -1.99144 0.00029 -0.00234 0.01591 0.01339 -1.97804 D64 0.11285 0.00068 0.01091 -0.03916 -0.03020 0.08266 D65 1.39570 -0.00277 0.01468 -0.05967 -0.04544 1.35027 D66 -0.73423 -0.00146 0.01069 -0.04261 -0.03227 -0.76649 D67 -2.78282 -0.00106 0.00936 -0.04328 -0.03495 -2.81776 Item Value Threshold Converged? Maximum Force 0.049439 0.000450 NO RMS Force 0.006638 0.000300 NO Maximum Displacement 0.074024 0.001800 NO RMS Displacement 0.023512 0.001200 NO Predicted change in Energy=-8.627179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176982 2.576035 0.064752 2 1 0 -0.034035 3.095326 1.005018 3 1 0 0.364095 3.134613 -0.690598 4 6 0 -1.694097 2.547206 -0.344730 5 1 0 -2.033596 1.542017 -0.306779 6 1 0 -2.299130 3.141486 0.331110 7 1 0 -1.815887 2.972927 -1.329703 8 6 0 0.463168 1.169647 0.113130 9 1 0 0.298908 0.679350 -0.843894 10 1 0 1.537793 1.305790 0.204123 11 6 0 0.056342 0.210300 1.255750 12 1 0 0.699283 -0.660867 1.159163 13 1 0 0.302887 0.665383 2.212507 14 6 0 -1.402737 -0.297734 1.310967 15 1 0 -1.429091 -1.076585 2.064640 16 1 0 -1.684879 -0.757457 0.371154 17 6 0 -2.427053 0.818688 1.728727 18 1 0 -3.278396 0.847657 1.057631 19 1 0 -2.813682 0.610542 2.715355 20 1 0 -1.934501 1.758378 1.690277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083604 0.000000 3 H 1.084125 1.742173 0.000000 4 C 1.571669 2.208633 2.168139 0.000000 5 H 2.157370 2.851635 2.903895 1.061652 0.000000 6 H 2.212283 2.363670 2.852491 1.084432 1.742329 7 H 2.188159 2.939540 2.277481 1.079927 1.772364 8 C 1.545982 2.179659 2.125297 2.600211 2.559065 9 H 2.156275 3.060435 2.460907 2.776710 2.544261 10 H 2.138550 2.512870 2.350040 3.505348 3.615473 11 C 2.658876 2.897311 3.526272 3.329670 2.929644 12 H 3.527479 3.830209 4.235520 4.275709 3.803986 13 H 2.914398 2.734258 3.811674 3.750821 3.546046 14 C 3.363640 3.671485 4.348444 3.304528 2.529777 15 H 4.348444 4.524800 5.342382 4.359720 3.584150 16 H 3.671485 4.239221 4.524800 3.381327 2.422556 17 C 3.304528 3.381327 4.359720 2.797182 2.195746 18 H 3.686715 3.947234 4.642652 2.713870 1.973139 19 H 4.223867 4.101932 5.298087 3.790549 3.257220 20 H 2.529777 2.422556 3.584150 2.195746 2.011186 6 7 8 9 10 6 H 0.000000 7 H 1.737882 0.000000 8 C 3.400875 3.244639 0.000000 9 H 3.767300 3.157351 1.087782 0.000000 10 H 4.255335 4.047115 1.087029 1.739426 0.000000 11 C 3.872345 4.221602 1.546426 2.165030 2.121489 12 H 4.912640 5.071981 2.121489 2.443096 2.341568 13 H 4.054779 4.728764 2.165030 3.056436 2.443096 14 C 3.686715 4.223867 2.658876 2.914398 3.527479 15 H 4.642652 5.298087 3.526272 3.811674 4.235520 16 H 3.947234 4.101932 2.897311 2.734258 3.830209 17 C 2.713870 3.790549 3.329670 3.750821 4.275709 18 H 2.597777 3.514978 3.872345 4.054779 4.912640 19 H 3.514978 4.789463 4.221602 4.728764 5.071981 20 H 1.973139 3.257220 2.929644 3.546046 3.803986 11 12 13 14 15 11 C 0.000000 12 H 1.087029 0.000000 13 H 1.087782 1.739426 0.000000 14 C 1.545982 2.138550 2.156275 0.000000 15 H 2.125297 2.350040 2.460907 1.084125 0.000000 16 H 2.179659 2.512870 3.060435 1.083604 1.742173 17 C 2.600211 3.505348 2.776710 1.571669 2.168139 18 H 3.400875 4.255335 3.767300 2.212283 2.852491 19 H 3.244639 4.047115 3.157351 2.188159 2.277481 20 H 2.559065 3.615473 2.544261 2.157370 2.903895 16 17 18 19 20 16 H 0.000000 17 C 2.208633 0.000000 18 H 2.363670 1.084432 0.000000 19 H 2.939540 1.079927 1.737882 0.000000 20 H 2.851635 1.061652 1.742329 1.772364 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544717 -1.591164 0.124336 2 1 0 0.420684 -2.077444 0.048633 3 1 0 -1.262203 -2.354167 0.404275 4 6 0 -0.988805 -0.989101 -1.257854 5 1 0 -1.003210 0.069185 -1.174614 6 1 0 -0.300846 -1.263568 -2.049923 7 1 0 -1.956325 -1.381135 -1.534365 8 6 0 -0.544717 -0.548764 1.266029 9 1 0 -1.526040 -0.081569 1.310780 10 1 0 -0.423813 -1.091383 2.200149 11 6 0 0.544717 0.548764 1.266029 12 1 0 0.423813 1.091383 2.200149 13 1 0 1.526040 0.081569 1.310780 14 6 0 0.544717 1.591164 0.124336 15 1 0 1.262203 2.354167 0.404275 16 1 0 -0.420684 2.077444 0.048633 17 6 0 0.988805 0.989101 -1.257854 18 1 0 0.300846 1.263568 -2.049923 19 1 0 1.956325 1.381135 -1.534365 20 1 0 1.003210 -0.069185 -1.174614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0708411 2.8538798 1.9027371 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.3282397108 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.035428995 A.U. after 9 cycles Convg = 0.9456D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006690025 -0.001915627 -0.004740223 2 1 -0.000308365 -0.001837139 0.001590505 3 1 0.000626848 0.002452763 0.001665431 4 6 0.016266650 0.019518494 -0.004107787 5 1 -0.006167039 -0.002922178 -0.012657865 6 1 0.000839830 -0.000354123 -0.002820065 7 1 -0.000680183 -0.003549323 -0.004640814 8 6 0.002054797 -0.000109711 -0.001502595 9 1 -0.001598249 0.000042745 0.000731478 10 1 0.000415580 0.000005429 -0.000945918 11 6 0.001506284 -0.001414235 0.001490995 12 1 0.000288200 -0.000306608 0.000943626 13 1 -0.001138390 0.001128386 -0.000722564 14 6 -0.003206970 0.006150995 0.004772461 15 1 -0.001350721 -0.002142985 -0.001663073 16 1 0.001107333 0.001495225 -0.001593108 17 6 -0.002866477 -0.025253030 0.004064139 18 1 0.000851525 -0.000369683 0.002814555 19 1 0.002123534 0.002931648 0.004636113 20 1 -0.002074161 0.006448957 0.012684709 ------------------------------------------------------------------- Cartesian Forces: Max 0.025253030 RMS 0.005800438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013337784 RMS 0.002402900 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.09D-02 DEPred=-8.63D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 3.59D-01 DXNew= 2.4000D+00 1.0779D+00 Trust test= 1.27D+00 RLast= 3.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00898 0.00912 0.01305 0.01740 Eigenvalues --- 0.02294 0.02982 0.03410 0.03733 0.04491 Eigenvalues --- 0.04524 0.04625 0.04813 0.05045 0.05469 Eigenvalues --- 0.06087 0.06447 0.07395 0.07623 0.08340 Eigenvalues --- 0.08580 0.08609 0.09228 0.09274 0.09295 Eigenvalues --- 0.09769 0.10663 0.11102 0.12233 0.12768 Eigenvalues --- 0.14130 0.14995 0.15669 0.17157 0.18538 Eigenvalues --- 0.26952 0.27806 0.28001 0.33519 0.37130 Eigenvalues --- 0.37197 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.40697 0.45115 0.48453 0.51180 RFO step: Lambda=-1.08199475D-02 EMin= 4.61558038D-03 Quartic linear search produced a step of 0.93869. Iteration 1 RMS(Cart)= 0.04845095 RMS(Int)= 0.00929644 Iteration 2 RMS(Cart)= 0.00925794 RMS(Int)= 0.00115243 Iteration 3 RMS(Cart)= 0.00003019 RMS(Int)= 0.00115204 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00115204 ClnCor: largest displacement from symmetrization is 7.47D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04771 0.00046 -0.00026 -0.00078 -0.00104 2.04667 R2 2.04870 0.00042 -0.00083 0.00249 0.00165 2.05035 R3 2.97002 -0.00559 -0.00235 -0.01217 -0.01453 2.95549 R4 2.92148 0.00094 -0.00075 -0.00680 -0.00799 2.91349 R5 2.00623 0.01057 0.08015 -0.04224 0.03822 2.04445 R6 2.04928 -0.00242 0.00931 -0.00352 0.00579 2.05507 R7 2.04077 0.00291 0.00569 -0.00323 0.00246 2.04323 R8 4.14936 0.01334 0.09539 0.18325 0.27913 4.42849 R9 4.14936 0.01334 0.09539 0.18325 0.27913 4.42849 R10 2.05561 -0.00042 0.00050 -0.00145 -0.00094 2.05466 R11 2.05419 0.00033 -0.00064 0.00228 0.00164 2.05583 R12 2.92232 0.00286 -0.00171 -0.00335 -0.00607 2.91625 R13 2.05419 0.00033 -0.00064 0.00228 0.00164 2.05583 R14 2.05561 -0.00042 0.00050 -0.00145 -0.00094 2.05466 R15 2.92148 0.00094 -0.00075 -0.00680 -0.00799 2.91349 R16 2.04870 0.00042 -0.00083 0.00249 0.00165 2.05035 R17 2.04771 0.00046 -0.00026 -0.00078 -0.00104 2.04667 R18 2.97002 -0.00559 -0.00235 -0.01217 -0.01453 2.95549 R19 2.04928 -0.00242 0.00931 -0.00352 0.00579 2.05507 R20 2.04077 0.00291 0.00569 -0.00323 0.00246 2.04323 R21 2.00623 0.01057 0.08015 -0.04224 0.03822 2.04445 A1 1.86693 -0.00006 -0.00436 -0.00487 -0.00942 1.85751 A2 1.94143 0.00051 -0.00517 -0.00763 -0.01254 1.92889 A3 1.93283 -0.00158 0.00387 -0.01296 -0.00843 1.92440 A4 1.88566 -0.00069 -0.00062 0.00223 0.00176 1.88743 A5 1.85861 0.00067 -0.00366 0.01368 0.01005 1.86866 A6 1.97270 0.00111 0.00917 0.01017 0.01807 1.99076 A7 1.89308 -0.00038 0.00691 0.02096 0.02797 1.92106 A8 1.94565 0.00055 -0.00485 0.00121 -0.00348 1.94217 A9 1.91693 0.00109 0.02057 0.01274 0.03152 1.94845 A10 1.44124 -0.00108 -0.01143 0.00079 -0.01061 1.43063 A11 1.89460 0.00001 -0.01776 -0.01750 -0.03595 1.85865 A12 1.94958 -0.00108 -0.03265 -0.03426 -0.06653 1.88304 A13 1.15022 0.00040 0.00693 0.00462 0.00973 1.15994 A14 1.86447 -0.00020 0.02729 0.01566 0.04291 1.90738 A15 1.11318 0.00072 -0.01445 -0.00517 -0.01780 1.09538 A16 2.91564 0.00022 -0.00105 -0.00676 -0.01217 2.90346 A17 1.98487 -0.00026 -0.00139 0.00226 -0.00333 1.98155 A18 1.89650 -0.00071 0.01164 -0.00002 0.01198 1.90848 A19 1.87343 -0.00003 0.00122 0.00243 0.00411 1.87753 A20 2.06979 0.00084 -0.01059 -0.01373 -0.02575 2.04404 A21 1.85394 0.00032 -0.01051 0.00539 -0.00534 1.84860 A22 1.90786 0.00005 0.01181 -0.00206 0.01020 1.91806 A23 1.85034 -0.00049 -0.00487 0.01035 0.00590 1.85624 A24 1.85034 -0.00049 -0.00487 0.01035 0.00590 1.85624 A25 1.90786 0.00005 0.01181 -0.00206 0.01020 1.91806 A26 2.06979 0.00084 -0.01059 -0.01373 -0.02575 2.04404 A27 1.85394 0.00032 -0.01051 0.00539 -0.00534 1.84860 A28 1.87343 -0.00003 0.00122 0.00243 0.00411 1.87753 A29 1.89650 -0.00071 0.01164 -0.00002 0.01198 1.90848 A30 1.85861 0.00067 -0.00366 0.01368 0.01005 1.86866 A31 1.93283 -0.00158 0.00387 -0.01296 -0.00843 1.92440 A32 1.97270 0.00111 0.00917 0.01017 0.01807 1.99076 A33 1.86693 -0.00006 -0.00436 -0.00487 -0.00942 1.85751 A34 1.88566 -0.00069 -0.00062 0.00223 0.00176 1.88743 A35 1.94143 0.00051 -0.00517 -0.00763 -0.01254 1.92889 A36 1.44124 -0.00108 -0.01143 0.00079 -0.01061 1.43063 A37 1.11318 0.00072 -0.01445 -0.00517 -0.01780 1.09538 A38 2.91564 0.00022 -0.00105 -0.00676 -0.01217 2.90346 A39 1.15022 0.00040 0.00693 0.00462 0.00973 1.15994 A40 1.94565 0.00055 -0.00485 0.00121 -0.00348 1.94217 A41 1.91693 0.00109 0.02057 0.01274 0.03152 1.94845 A42 1.89308 -0.00038 0.00691 0.02096 0.02797 1.92106 A43 1.86447 -0.00020 0.02729 0.01566 0.04291 1.90738 A44 1.89460 0.00001 -0.01776 -0.01750 -0.03595 1.85865 A45 1.94958 -0.00108 -0.03265 -0.03426 -0.06653 1.88304 A46 1.98487 -0.00026 -0.00139 0.00226 -0.00333 1.98155 D1 -1.97804 0.00031 0.01257 0.02838 0.04187 -1.93617 D2 0.10697 0.00041 -0.00788 0.02095 0.01312 0.12010 D3 2.16999 0.00120 0.03553 0.04928 0.08635 2.25634 D4 -0.90516 0.00039 0.01292 0.02693 0.03803 -0.86713 D5 2.26104 0.00051 0.02119 0.03725 0.05917 2.32021 D6 -1.93713 0.00061 0.00074 0.02981 0.03043 -1.90670 D7 0.12588 0.00140 0.04415 0.05814 0.10365 0.22954 D8 -2.94927 0.00059 0.02155 0.03579 0.05533 -2.89393 D9 0.20908 -0.00053 0.02073 0.01289 0.03452 0.24359 D10 2.29410 -0.00043 0.00028 0.00545 0.00577 2.29987 D11 -1.92608 0.00037 0.04369 0.03379 0.07900 -1.84708 D12 1.28196 -0.00044 0.02109 0.01144 0.03068 1.31264 D13 3.14003 -0.00062 -0.02305 -0.07739 -0.10063 3.03940 D14 -1.14512 -0.00060 -0.02890 -0.06985 -0.09872 -1.24384 D15 0.94853 -0.00072 -0.04163 -0.06344 -0.10486 0.84367 D16 -1.11949 -0.00112 -0.02829 -0.08208 -0.11050 -1.22999 D17 0.87855 -0.00111 -0.03415 -0.07455 -0.10859 0.76996 D18 2.97220 -0.00122 -0.04688 -0.06814 -0.11473 2.85747 D19 0.94827 -0.00090 -0.02620 -0.06476 -0.09103 0.85724 D20 2.94631 -0.00089 -0.03205 -0.05723 -0.08912 2.85720 D21 -1.24322 -0.00100 -0.04479 -0.05082 -0.09526 -1.33848 D22 1.35027 -0.00170 -0.04265 -0.05499 -0.09650 1.25376 D23 -0.76649 -0.00215 -0.03029 -0.05852 -0.08700 -0.85349 D24 -2.81776 -0.00128 -0.03280 -0.04672 -0.08172 -2.89949 D25 0.08266 -0.00082 -0.02835 -0.04618 -0.07249 0.01017 D26 -2.16285 0.00207 0.05196 0.06327 0.11503 -2.04782 D27 -0.17160 0.00208 0.06383 0.08531 0.14958 -0.02202 D28 2.05373 0.00103 0.04489 0.06019 0.10466 2.15839 D29 1.26125 -0.00130 -0.05316 -0.04409 -0.09601 1.16524 D30 -2.16285 0.00207 0.05196 0.06327 0.11503 -2.04782 D31 2.05373 0.00103 0.04489 0.06019 0.10466 2.15839 D32 1.26125 -0.00130 -0.05316 -0.04409 -0.09601 1.16524 D33 -0.17160 0.00208 0.06383 0.08531 0.14958 -0.02202 D34 -3.03452 -0.00014 0.03280 0.04247 0.07492 -2.95960 D35 -1.04281 0.00000 0.02375 0.05306 0.07664 -0.96617 D36 1.14318 -0.00026 0.04225 0.03996 0.08161 1.22479 D37 1.06267 0.00012 0.01430 0.05556 0.06995 1.13262 D38 3.05438 0.00026 0.00525 0.06615 0.07167 3.12605 D39 -1.04281 0.00000 0.02375 0.05306 0.07664 -0.96617 D40 -0.92903 -0.00003 0.02335 0.04497 0.06822 -0.86081 D41 1.06267 0.00012 0.01430 0.05556 0.06995 1.13262 D42 -3.03452 -0.00014 0.03280 0.04247 0.07492 -2.95960 D43 2.97220 -0.00122 -0.04688 -0.06814 -0.11473 2.85747 D44 0.94853 -0.00072 -0.04163 -0.06344 -0.10486 0.84367 D45 -1.24322 -0.00100 -0.04479 -0.05082 -0.09526 -1.33848 D46 0.87855 -0.00111 -0.03415 -0.07455 -0.10859 0.76996 D47 -1.14512 -0.00060 -0.02890 -0.06985 -0.09872 -1.24384 D48 2.94631 -0.00089 -0.03205 -0.05723 -0.08912 2.85720 D49 -1.11949 -0.00112 -0.02829 -0.08208 -0.11050 -1.22999 D50 3.14003 -0.00062 -0.02305 -0.07739 -0.10063 3.03940 D51 0.94827 -0.00090 -0.02620 -0.06476 -0.09103 0.85724 D52 1.28196 -0.00044 0.02109 0.01144 0.03068 1.31264 D53 2.29410 -0.00043 0.00028 0.00545 0.00577 2.29987 D54 -1.92608 0.00037 0.04369 0.03379 0.07900 -1.84708 D55 0.20908 -0.00053 0.02073 0.01289 0.03452 0.24359 D56 -2.94927 0.00059 0.02155 0.03579 0.05533 -2.89393 D57 -1.93713 0.00061 0.00074 0.02981 0.03043 -1.90670 D58 0.12588 0.00140 0.04415 0.05814 0.10365 0.22954 D59 2.26104 0.00051 0.02119 0.03725 0.05917 2.32021 D60 -0.90516 0.00039 0.01292 0.02693 0.03803 -0.86713 D61 0.10697 0.00041 -0.00788 0.02095 0.01312 0.12010 D62 2.16999 0.00120 0.03553 0.04928 0.08635 2.25634 D63 -1.97804 0.00031 0.01257 0.02838 0.04187 -1.93617 D64 0.08266 -0.00082 -0.02835 -0.04618 -0.07249 0.01017 D65 1.35027 -0.00170 -0.04265 -0.05499 -0.09650 1.25376 D66 -0.76649 -0.00215 -0.03029 -0.05852 -0.08700 -0.85349 D67 -2.81776 -0.00128 -0.03280 -0.04672 -0.08172 -2.89949 Item Value Threshold Converged? Maximum Force 0.013338 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.141369 0.001800 NO RMS Displacement 0.053121 0.001200 NO Predicted change in Energy=-7.133257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170229 2.561445 0.064074 2 1 0 -0.059205 3.038984 1.029803 3 1 0 0.412411 3.149131 -0.637624 4 6 0 -1.664755 2.595256 -0.395577 5 1 0 -2.080261 1.596453 -0.381204 6 1 0 -2.272238 3.192115 0.280711 7 1 0 -1.764194 2.981941 -1.400386 8 6 0 0.446773 1.148832 0.092921 9 1 0 0.236604 0.644684 -0.847209 10 1 0 1.527811 1.263347 0.134888 11 6 0 0.060191 0.236483 1.276000 12 1 0 0.723476 -0.624505 1.228352 13 1 0 0.284967 0.734380 2.216083 14 6 0 -1.387517 -0.292547 1.311573 15 1 0 -1.406528 -1.121436 2.011435 16 1 0 -1.661635 -0.700291 0.346375 17 6 0 -2.441275 0.764167 1.779525 18 1 0 -3.296178 0.793128 1.107999 19 1 0 -2.784124 0.566756 2.785774 20 1 0 -2.005687 1.754376 1.765086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083053 0.000000 3 H 1.085001 1.736338 0.000000 4 C 1.563979 2.192349 2.163327 0.000000 5 H 2.185796 2.855960 2.947877 1.081878 0.000000 6 H 2.205248 2.341389 2.837698 1.087494 1.738139 7 H 2.205036 2.969186 2.312437 1.081228 1.748774 8 C 1.541751 2.169432 2.129806 2.605633 2.609801 9 H 2.161000 3.056689 2.519343 2.761135 2.547722 10 H 2.138554 2.544087 2.323160 3.499693 3.659985 11 C 2.631978 2.815827 3.502790 3.366515 3.029419 12 H 3.507781 3.751422 4.221251 4.325235 3.922278 13 H 2.859459 2.614749 3.740442 3.753005 3.617095 14 C 3.344146 3.597625 4.345602 3.366100 2.629393 15 H 4.345602 4.481961 5.344511 4.435560 3.683145 16 H 3.597625 4.125171 4.481961 3.378037 2.445333 17 C 3.366100 3.378037 4.435560 2.947362 2.343455 18 H 3.740091 3.940556 4.727746 2.858313 2.083630 19 H 4.268358 4.076828 5.348472 3.935581 3.403741 20 H 2.629393 2.445333 3.683145 2.343455 2.153385 6 7 8 9 10 6 H 0.000000 7 H 1.768720 0.000000 8 C 3.406360 3.237071 0.000000 9 H 3.749120 3.126015 1.087281 0.000000 10 H 4.264010 4.018448 1.087896 1.736224 0.000000 11 C 3.894431 4.246053 1.543212 2.169278 2.123792 12 H 4.943573 5.109327 2.123792 2.481096 2.325210 13 H 4.040473 4.725404 2.169278 3.064986 2.481096 14 C 3.740091 4.268358 2.631978 2.859459 3.507781 15 H 4.727746 5.348472 3.502790 3.740442 4.221251 16 H 3.940556 4.076828 2.815827 2.614749 3.751422 17 C 2.858313 3.935581 3.366515 3.753005 4.325235 18 H 2.736421 3.664680 3.894431 4.040473 4.943573 19 H 3.664680 4.939364 4.246053 4.725404 5.109327 20 H 2.083630 3.403741 3.029419 3.617095 3.922278 11 12 13 14 15 11 C 0.000000 12 H 1.087896 0.000000 13 H 1.087281 1.736224 0.000000 14 C 1.541751 2.138554 2.161000 0.000000 15 H 2.129806 2.323160 2.519343 1.085001 0.000000 16 H 2.169432 2.544087 3.056689 1.083053 1.736338 17 C 2.605633 3.499693 2.761135 1.563979 2.163327 18 H 3.406360 4.264010 3.749120 2.205248 2.837698 19 H 3.237071 4.018448 3.126015 2.205036 2.312437 20 H 2.609801 3.659985 2.547722 2.185796 2.947877 16 17 18 19 20 16 H 0.000000 17 C 2.192349 0.000000 18 H 2.341389 1.087494 0.000000 19 H 2.969186 1.081228 1.768720 0.000000 20 H 2.855960 1.081878 1.738139 1.748774 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576162 -1.569670 0.133616 2 1 0 0.403575 -2.022718 0.044916 3 1 0 -1.253158 -2.360200 0.440153 4 6 0 -1.056730 -1.027160 -1.252301 5 1 0 -1.075312 0.054504 -1.241379 6 1 0 -0.373690 -1.316190 -2.047638 7 1 0 -2.052150 -1.374048 -1.492845 8 6 0 -0.576162 -0.513238 1.256536 9 1 0 -1.532488 0.004022 1.264480 10 1 0 -0.515197 -1.042220 2.205208 11 6 0 0.576162 0.513238 1.256536 12 1 0 0.515197 1.042220 2.205208 13 1 0 1.532488 -0.004022 1.264480 14 6 0 0.576162 1.569670 0.133616 15 1 0 1.253158 2.360200 0.440153 16 1 0 -0.403575 2.022718 0.044916 17 6 0 1.056730 1.027160 -1.252301 18 1 0 0.373690 1.316190 -2.047638 19 1 0 2.052150 1.374048 -1.492845 20 1 0 1.075312 -0.054504 -1.241379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0783387 2.7716047 1.8772066 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 260.2370624867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.044534368 A.U. after 9 cycles Convg = 0.9090D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004335089 0.002348273 -0.006756619 2 1 -0.000008279 -0.001731628 0.001895103 3 1 -0.000138725 0.001634995 0.001022489 4 6 0.001476702 -0.002971379 0.000841070 5 1 0.001758682 0.005029415 -0.005874069 6 1 0.002128070 0.001868376 -0.006319701 7 1 0.001371744 0.002386747 -0.000852176 8 6 0.004079153 0.000478738 -0.000066368 9 1 -0.002111597 -0.000315138 0.001030782 10 1 -0.000272208 0.000614994 -0.000272516 11 6 0.002470319 -0.003281551 0.000045034 12 1 -0.000631321 -0.000228333 0.000275459 13 1 -0.001235564 0.001747539 -0.001019879 14 6 -0.004654513 0.001498782 0.006785901 15 1 -0.001284163 -0.001026077 -0.001017854 16 1 0.001236510 0.001206013 -0.001899104 17 6 0.003164391 0.000985246 -0.000856188 18 1 0.000152446 -0.002844311 0.006312273 19 1 -0.000774822 -0.002642197 0.000850232 20 1 -0.002391734 -0.004758503 0.005876131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785901 RMS 0.002793922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007974369 RMS 0.001507616 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.11D-03 DEPred=-7.13D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 8.14D-01 DXNew= 2.4000D+00 2.4427D+00 Trust test= 1.28D+00 RLast= 8.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00920 0.00942 0.01280 0.01409 Eigenvalues --- 0.02300 0.03054 0.03513 0.03929 0.04215 Eigenvalues --- 0.04468 0.04570 0.04635 0.05059 0.05420 Eigenvalues --- 0.06177 0.06425 0.07265 0.07582 0.08371 Eigenvalues --- 0.08672 0.08719 0.09032 0.09074 0.09370 Eigenvalues --- 0.09466 0.11754 0.11896 0.12433 0.12665 Eigenvalues --- 0.14241 0.14827 0.15768 0.17181 0.18433 Eigenvalues --- 0.26980 0.27731 0.27990 0.33961 0.37140 Eigenvalues --- 0.37177 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37257 Eigenvalues --- 0.40127 0.44696 0.49605 0.51068 RFO step: Lambda=-3.10098475D-03 EMin= 4.81386072D-03 Quartic linear search produced a step of 0.70611. Iteration 1 RMS(Cart)= 0.04980917 RMS(Int)= 0.00767441 Iteration 2 RMS(Cart)= 0.00768327 RMS(Int)= 0.00110781 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00110768 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110768 ClnCor: largest displacement from symmetrization is 3.95D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04667 0.00093 -0.00074 0.00256 0.00182 2.04849 R2 2.05035 0.00015 0.00117 -0.00056 0.00060 2.05096 R3 2.95549 -0.00399 -0.01026 -0.00448 -0.01462 2.94087 R4 2.91349 0.00146 -0.00564 0.00783 0.00166 2.91515 R5 2.04445 -0.00130 0.02699 -0.01312 0.01435 2.05881 R6 2.05507 -0.00409 0.00409 -0.00666 -0.00258 2.05249 R7 2.04323 0.00152 0.00174 0.00009 0.00182 2.04505 R8 4.42849 0.00797 0.19710 0.06730 0.26467 4.69316 R9 4.42849 0.00797 0.19710 0.06730 0.26467 4.69316 R10 2.05466 -0.00034 -0.00067 -0.00029 -0.00096 2.05371 R11 2.05583 -0.00022 0.00116 -0.00180 -0.00064 2.05518 R12 2.91625 0.00246 -0.00429 0.00818 0.00314 2.91939 R13 2.05583 -0.00022 0.00116 -0.00180 -0.00064 2.05518 R14 2.05466 -0.00034 -0.00067 -0.00029 -0.00096 2.05371 R15 2.91349 0.00146 -0.00564 0.00783 0.00166 2.91515 R16 2.05035 0.00015 0.00117 -0.00056 0.00060 2.05096 R17 2.04667 0.00093 -0.00074 0.00256 0.00182 2.04849 R18 2.95549 -0.00399 -0.01026 -0.00448 -0.01462 2.94087 R19 2.05507 -0.00409 0.00409 -0.00666 -0.00258 2.05249 R20 2.04323 0.00152 0.00174 0.00009 0.00182 2.04505 R21 2.04445 -0.00130 0.02699 -0.01312 0.01435 2.05881 A1 1.85751 0.00007 -0.00665 0.00295 -0.00368 1.85383 A2 1.92889 0.00078 -0.00885 -0.00264 -0.01132 1.91757 A3 1.92440 -0.00158 -0.00595 -0.01337 -0.01898 1.90542 A4 1.88743 -0.00067 0.00124 0.00325 0.00431 1.89173 A5 1.86866 0.00109 0.00710 0.01473 0.02189 1.89054 A6 1.99076 0.00033 0.01276 -0.00344 0.00823 1.99899 A7 1.92106 0.00000 0.01975 -0.00199 0.01850 1.93956 A8 1.94217 0.00066 -0.00245 0.00149 -0.00081 1.94136 A9 1.94845 -0.00141 0.02226 -0.01371 0.00723 1.95568 A10 1.43063 0.00024 -0.00750 -0.00326 -0.01180 1.41883 A11 1.85865 0.00103 -0.02538 0.01709 -0.00948 1.84917 A12 1.88304 0.00131 -0.04698 0.02253 -0.02377 1.85928 A13 1.15994 -0.00082 0.00687 -0.00189 0.00398 1.16393 A14 1.90738 -0.00146 0.03030 -0.02342 0.00671 1.91409 A15 1.09538 0.00229 -0.01257 0.02279 0.01232 1.10771 A16 2.90346 0.00117 -0.00860 0.01585 0.00519 2.90866 A17 1.98155 0.00082 -0.00235 0.00187 -0.00528 1.97627 A18 1.90848 -0.00031 0.00846 -0.00483 0.00381 1.91229 A19 1.87753 -0.00021 0.00290 0.00209 0.00576 1.88329 A20 2.04404 0.00035 -0.01818 -0.00152 -0.02160 2.02244 A21 1.84860 0.00065 -0.00377 0.01218 0.00810 1.85670 A22 1.91806 -0.00064 0.00720 -0.01567 -0.00802 1.91004 A23 1.85624 0.00024 0.00416 0.01041 0.01522 1.87146 A24 1.85624 0.00024 0.00416 0.01041 0.01522 1.87146 A25 1.91806 -0.00064 0.00720 -0.01567 -0.00802 1.91004 A26 2.04404 0.00035 -0.01818 -0.00152 -0.02160 2.02244 A27 1.84860 0.00065 -0.00377 0.01218 0.00810 1.85670 A28 1.87753 -0.00021 0.00290 0.00209 0.00576 1.88329 A29 1.90848 -0.00031 0.00846 -0.00483 0.00381 1.91229 A30 1.86866 0.00109 0.00710 0.01473 0.02189 1.89054 A31 1.92440 -0.00158 -0.00595 -0.01337 -0.01898 1.90542 A32 1.99076 0.00033 0.01276 -0.00344 0.00823 1.99899 A33 1.85751 0.00007 -0.00665 0.00295 -0.00368 1.85383 A34 1.88743 -0.00067 0.00124 0.00325 0.00431 1.89173 A35 1.92889 0.00078 -0.00885 -0.00264 -0.01132 1.91757 A36 1.43063 0.00024 -0.00750 -0.00326 -0.01180 1.41883 A37 1.09538 0.00229 -0.01257 0.02279 0.01232 1.10771 A38 2.90346 0.00117 -0.00860 0.01585 0.00519 2.90866 A39 1.15994 -0.00082 0.00687 -0.00189 0.00398 1.16393 A40 1.94217 0.00066 -0.00245 0.00149 -0.00081 1.94136 A41 1.94845 -0.00141 0.02226 -0.01371 0.00723 1.95568 A42 1.92106 0.00000 0.01975 -0.00199 0.01850 1.93956 A43 1.90738 -0.00146 0.03030 -0.02342 0.00671 1.91409 A44 1.85865 0.00103 -0.02538 0.01709 -0.00948 1.84917 A45 1.88304 0.00131 -0.04698 0.02253 -0.02377 1.85928 A46 1.98155 0.00082 -0.00235 0.00187 -0.00528 1.97627 D1 -1.93617 0.00059 0.02956 0.02139 0.05210 -1.88408 D2 0.12010 0.00228 0.00927 0.04222 0.05159 0.17169 D3 2.25634 -0.00014 0.06097 0.00329 0.06490 2.32124 D4 -0.86713 -0.00021 0.02685 0.01837 0.04361 -0.82352 D5 2.32021 0.00047 0.04178 0.01741 0.06022 2.38043 D6 -1.90670 0.00215 0.02149 0.03824 0.05972 -1.84699 D7 0.22954 -0.00026 0.07319 -0.00068 0.07303 0.30257 D8 -2.89393 -0.00034 0.03907 0.01439 0.05174 -2.84219 D9 0.24359 -0.00064 0.02437 -0.00126 0.02405 0.26764 D10 2.29987 0.00105 0.00408 0.01958 0.02354 2.32341 D11 -1.84708 -0.00137 0.05578 -0.01935 0.03686 -1.81022 D12 1.31264 -0.00145 0.02166 -0.00428 0.01556 1.32820 D13 3.03940 -0.00090 -0.07106 -0.05740 -0.12869 2.91070 D14 -1.24384 -0.00040 -0.06971 -0.04443 -0.11405 -1.35789 D15 0.84367 -0.00002 -0.07404 -0.03028 -0.10413 0.73955 D16 -1.22999 -0.00103 -0.07803 -0.05262 -0.13099 -1.36098 D17 0.76996 -0.00053 -0.07668 -0.03965 -0.11635 0.65361 D18 2.85747 -0.00015 -0.08101 -0.02550 -0.10642 2.75105 D19 0.85724 -0.00092 -0.06428 -0.04051 -0.10478 0.75247 D20 2.85720 -0.00042 -0.06293 -0.02753 -0.09014 2.76706 D21 -1.33848 -0.00004 -0.06726 -0.01338 -0.08021 -1.41869 D22 1.25376 -0.00021 -0.06814 -0.00300 -0.06984 1.18392 D23 -0.85349 -0.00163 -0.06143 -0.01395 -0.07349 -0.92698 D24 -2.89949 -0.00111 -0.05771 -0.00676 -0.06502 -2.96451 D25 0.01017 -0.00007 -0.05119 0.00081 -0.04668 -0.03651 D26 -2.04782 -0.00008 0.08123 -0.00246 0.07887 -1.96895 D27 -0.02202 0.00009 0.10562 -0.00224 0.10533 0.08331 D28 2.15839 0.00029 0.07390 0.00374 0.07759 2.23598 D29 1.16524 0.00002 -0.06779 0.06216 -0.00533 1.15991 D30 -2.04782 -0.00008 0.08123 -0.00246 0.07887 -1.96895 D31 2.15839 0.00029 0.07390 0.00374 0.07759 2.23598 D32 1.16524 0.00002 -0.06779 0.06216 -0.00533 1.15991 D33 -0.02202 0.00009 0.10562 -0.00224 0.10533 0.08331 D34 -2.95960 -0.00055 0.05290 0.02411 0.07666 -2.88294 D35 -0.96617 0.00002 0.05412 0.03626 0.09026 -0.87591 D36 1.22479 -0.00069 0.05763 0.01443 0.07161 1.29641 D37 1.13262 0.00016 0.04939 0.04594 0.09530 1.22792 D38 3.12605 0.00074 0.05061 0.05809 0.10890 -3.04823 D39 -0.96617 0.00002 0.05412 0.03626 0.09026 -0.87591 D40 -0.86081 -0.00041 0.04817 0.03379 0.08170 -0.77911 D41 1.13262 0.00016 0.04939 0.04594 0.09530 1.22792 D42 -2.95960 -0.00055 0.05290 0.02411 0.07666 -2.88294 D43 2.85747 -0.00015 -0.08101 -0.02550 -0.10642 2.75105 D44 0.84367 -0.00002 -0.07404 -0.03028 -0.10413 0.73955 D45 -1.33848 -0.00004 -0.06726 -0.01338 -0.08021 -1.41869 D46 0.76996 -0.00053 -0.07668 -0.03965 -0.11635 0.65361 D47 -1.24384 -0.00040 -0.06971 -0.04443 -0.11405 -1.35789 D48 2.85720 -0.00042 -0.06293 -0.02753 -0.09014 2.76706 D49 -1.22999 -0.00103 -0.07803 -0.05262 -0.13099 -1.36098 D50 3.03940 -0.00090 -0.07106 -0.05740 -0.12869 2.91070 D51 0.85724 -0.00092 -0.06428 -0.04051 -0.10478 0.75247 D52 1.31264 -0.00145 0.02166 -0.00428 0.01556 1.32820 D53 2.29987 0.00105 0.00408 0.01958 0.02354 2.32341 D54 -1.84708 -0.00137 0.05578 -0.01935 0.03686 -1.81022 D55 0.24359 -0.00064 0.02437 -0.00126 0.02405 0.26764 D56 -2.89393 -0.00034 0.03907 0.01439 0.05174 -2.84219 D57 -1.90670 0.00215 0.02149 0.03824 0.05972 -1.84699 D58 0.22954 -0.00026 0.07319 -0.00068 0.07303 0.30257 D59 2.32021 0.00047 0.04178 0.01741 0.06022 2.38043 D60 -0.86713 -0.00021 0.02685 0.01837 0.04361 -0.82352 D61 0.12010 0.00228 0.00927 0.04222 0.05159 0.17169 D62 2.25634 -0.00014 0.06097 0.00329 0.06490 2.32124 D63 -1.93617 0.00059 0.02956 0.02139 0.05210 -1.88408 D64 0.01017 -0.00007 -0.05119 0.00081 -0.04668 -0.03651 D65 1.25376 -0.00021 -0.06814 -0.00300 -0.06984 1.18392 D66 -0.85349 -0.00163 -0.06143 -0.01395 -0.07349 -0.92698 D67 -2.89949 -0.00111 -0.05771 -0.00676 -0.06502 -2.96451 Item Value Threshold Converged? Maximum Force 0.007974 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.161189 0.001800 NO RMS Displacement 0.053888 0.001200 NO Predicted change in Energy=-2.865524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162686 2.553385 0.055890 2 1 0 -0.086382 2.983115 1.048161 3 1 0 0.451900 3.171907 -0.590357 4 6 0 -1.634572 2.632996 -0.443217 5 1 0 -2.101225 1.648538 -0.448573 6 1 0 -2.240868 3.247098 0.216299 7 1 0 -1.700564 3.010506 -1.455282 8 6 0 0.431723 1.129980 0.073169 9 1 0 0.153472 0.608273 -0.838686 10 1 0 1.515422 1.219968 0.056546 11 6 0 0.063548 0.260340 1.295791 12 1 0 0.746734 -0.585778 1.306658 13 1 0 0.253865 0.819678 2.207932 14 6 0 -1.376433 -0.292458 1.319696 15 1 0 -1.396000 -1.165615 1.964005 16 1 0 -1.640083 -0.642014 0.328036 17 6 0 -2.447476 0.716164 1.827087 18 1 0 -3.313939 0.732322 1.172368 19 1 0 -2.760555 0.500876 2.840386 20 1 0 -2.057468 1.733422 1.832692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084016 0.000000 3 H 1.085320 1.734973 0.000000 4 C 1.556244 2.178000 2.159963 0.000000 5 H 2.197991 2.842692 2.976441 1.089473 0.000000 6 H 2.196772 2.324541 2.812000 1.086129 1.736937 7 H 2.204012 2.978852 2.325349 1.082193 1.740387 8 C 1.542628 2.157116 2.147123 2.606777 2.637602 9 H 2.164182 3.042629 2.592864 2.730018 2.513562 10 H 2.143373 2.580264 2.315087 3.488392 3.676813 11 C 2.616599 2.738120 3.490787 3.396654 3.107433 12 H 3.499401 3.673948 4.219690 4.369576 4.022919 13 H 2.794734 2.478164 3.660959 3.725978 3.645611 14 C 3.342037 3.530912 4.358088 3.425315 2.723888 15 H 4.358088 4.445878 5.362238 4.503453 3.773239 16 H 3.530912 4.009255 4.445878 3.364603 2.462194 17 C 3.425315 3.364603 4.503453 3.080477 2.483513 18 H 3.806992 3.936829 4.820821 3.007150 2.222066 19 H 4.326099 4.065068 5.405947 4.073797 3.545292 20 H 2.723888 2.462194 3.773239 2.483513 2.283263 6 7 8 9 10 6 H 0.000000 7 H 1.772593 0.000000 8 C 3.412538 3.227876 0.000000 9 H 3.716080 3.096508 1.086775 0.000000 10 H 4.271357 3.979223 1.087556 1.740839 0.000000 11 C 3.923819 4.271288 1.544873 2.164517 2.136481 12 H 4.980521 5.152750 2.136481 2.525910 2.326882 13 H 4.010320 4.694535 2.164517 3.055594 2.525910 14 C 3.806992 4.326099 2.616599 2.794734 3.499401 15 H 4.820821 5.405947 3.490787 3.660959 4.219690 16 H 3.936829 4.065068 2.738120 2.478164 3.673948 17 C 3.007150 4.073797 3.396654 3.725978 4.369576 18 H 2.896489 3.833750 3.923819 4.010320 4.980521 19 H 3.833750 5.086706 4.271288 4.694535 5.152750 20 H 2.222066 3.545292 3.107433 3.645611 4.022919 11 12 13 14 15 11 C 0.000000 12 H 1.087556 0.000000 13 H 1.086775 1.740839 0.000000 14 C 1.542628 2.143373 2.164182 0.000000 15 H 2.147123 2.315087 2.592864 1.085320 0.000000 16 H 2.157116 2.580264 3.042629 1.084016 1.734973 17 C 2.606777 3.488392 2.730018 1.556244 2.159963 18 H 3.412538 4.271357 3.716080 2.196772 2.812000 19 H 3.227876 3.979223 3.096508 2.204012 2.325349 20 H 2.637602 3.676813 2.513562 2.197991 2.976441 16 17 18 19 20 16 H 0.000000 17 C 2.178000 0.000000 18 H 2.324541 1.086129 0.000000 19 H 2.978852 1.082193 1.772593 0.000000 20 H 2.842692 1.089473 1.736937 1.740387 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602157 -1.558753 0.140384 2 1 0 0.397774 -1.964766 0.038493 3 1 0 -1.231794 -2.381403 0.463993 4 6 0 -1.115006 -1.062589 -1.242621 5 1 0 -1.141341 0.025768 -1.284305 6 1 0 -0.451761 -1.375981 -2.043600 7 1 0 -2.121356 -1.403030 -1.448784 8 6 0 -0.602157 -0.483803 1.246813 9 1 0 -1.525276 0.087724 1.198989 10 1 0 -0.606147 -0.993066 2.207757 11 6 0 0.602157 0.483803 1.246813 12 1 0 0.606147 0.993066 2.207757 13 1 0 1.525276 -0.087724 1.198989 14 6 0 0.602157 1.558753 0.140384 15 1 0 1.231794 2.381403 0.463993 16 1 0 -0.397774 1.964766 0.038493 17 6 0 1.115006 1.062589 -1.242621 18 1 0 0.451761 1.375981 -2.043600 19 1 0 2.121356 1.403030 -1.448784 20 1 0 1.141341 -0.025768 -1.284305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1094134 2.6855180 1.8506380 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 259.3329362233 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.048695382 A.U. after 9 cycles Convg = 0.4252D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002179575 0.003458756 -0.002533235 2 1 0.000343410 -0.000787440 0.000886600 3 1 -0.000145831 -0.000028500 0.000393777 4 6 -0.005532653 -0.009656472 0.000352581 5 1 0.004662814 0.006132214 -0.001915775 6 1 0.001758933 0.002994160 -0.005408169 7 1 0.001900647 0.003588534 0.000242069 8 6 0.002551396 -0.000305411 -0.001367395 9 1 -0.000373595 0.000028674 0.000235145 10 1 -0.000605815 0.000202432 0.000429004 11 6 0.001989964 -0.001638041 0.001352602 12 1 -0.000567060 0.000299494 -0.000425184 13 1 -0.000279970 0.000251016 -0.000233017 14 6 -0.003992911 -0.000817272 0.002553341 15 1 -0.000082234 0.000126099 -0.000393034 16 1 0.000801846 0.000297333 -0.000890331 17 6 0.003163779 0.010670219 -0.000344865 18 1 -0.000921820 -0.003352398 0.005405443 19 1 -0.001285063 -0.003851970 -0.000244074 20 1 -0.001206264 -0.007611428 0.001904516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010670219 RMS 0.003049296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004920382 RMS 0.001232349 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.16D-03 DEPred=-2.87D-03 R= 1.45D+00 SS= 1.41D+00 RLast= 7.57D-01 DXNew= 4.0363D+00 2.2700D+00 Trust test= 1.45D+00 RLast= 7.57D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00910 0.00919 0.01086 0.01203 Eigenvalues --- 0.02216 0.03133 0.03549 0.03951 0.04041 Eigenvalues --- 0.04457 0.04548 0.04632 0.05072 0.05414 Eigenvalues --- 0.06406 0.06467 0.06916 0.07763 0.08398 Eigenvalues --- 0.08708 0.08745 0.08800 0.08811 0.08870 Eigenvalues --- 0.09355 0.12095 0.12213 0.12552 0.12763 Eigenvalues --- 0.14224 0.14263 0.15883 0.17009 0.18393 Eigenvalues --- 0.26899 0.27625 0.27988 0.34195 0.37136 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37247 Eigenvalues --- 0.39794 0.44561 0.49750 0.51007 RFO step: Lambda=-1.62464906D-03 EMin= 4.86118457D-03 Quartic linear search produced a step of 0.78620. Iteration 1 RMS(Cart)= 0.04355880 RMS(Int)= 0.00726542 Iteration 2 RMS(Cart)= 0.00730294 RMS(Int)= 0.00081441 Iteration 3 RMS(Cart)= 0.00001457 RMS(Int)= 0.00081429 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081429 ClnCor: largest displacement from symmetrization is 5.17D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04849 0.00052 0.00143 0.00062 0.00205 2.05055 R2 2.05096 -0.00033 0.00048 -0.00192 -0.00145 2.04951 R3 2.94087 -0.00106 -0.01149 0.00262 -0.00860 2.93228 R4 2.91515 0.00130 0.00130 0.00731 0.00819 2.92334 R5 2.05881 -0.00492 0.01128 -0.01331 -0.00151 2.05730 R6 2.05249 -0.00257 -0.00203 -0.00169 -0.00372 2.04877 R7 2.04505 0.00091 0.00143 0.00143 0.00286 2.04791 R8 4.69316 0.00448 0.20808 0.05284 0.26084 4.95400 R9 4.69316 0.00448 0.20808 0.05284 0.26084 4.95400 R10 2.05371 -0.00012 -0.00075 0.00028 -0.00047 2.05323 R11 2.05518 -0.00059 -0.00051 -0.00245 -0.00296 2.05223 R12 2.91939 0.00147 0.00247 0.00733 0.00965 2.92904 R13 2.05518 -0.00059 -0.00051 -0.00245 -0.00296 2.05223 R14 2.05371 -0.00012 -0.00075 0.00028 -0.00047 2.05323 R15 2.91515 0.00130 0.00130 0.00731 0.00819 2.92334 R16 2.05096 -0.00033 0.00048 -0.00192 -0.00145 2.04951 R17 2.04849 0.00052 0.00143 0.00062 0.00205 2.05055 R18 2.94087 -0.00106 -0.01149 0.00262 -0.00860 2.93228 R19 2.05249 -0.00257 -0.00203 -0.00169 -0.00372 2.04877 R20 2.04505 0.00091 0.00143 0.00143 0.00286 2.04791 R21 2.05881 -0.00492 0.01128 -0.01331 -0.00151 2.05730 A1 1.85383 0.00008 -0.00289 0.00139 -0.00137 1.85245 A2 1.91757 0.00052 -0.00890 0.00317 -0.00562 1.91195 A3 1.90542 -0.00064 -0.01492 0.00003 -0.01499 1.89043 A4 1.89173 -0.00011 0.00339 0.00205 0.00511 1.89684 A5 1.89054 0.00007 0.01721 -0.00501 0.01238 1.90292 A6 1.99899 0.00008 0.00647 -0.00151 0.00436 2.00336 A7 1.93956 -0.00011 0.01455 -0.00264 0.01264 1.95220 A8 1.94136 0.00036 -0.00064 -0.00390 -0.00445 1.93691 A9 1.95568 -0.00180 0.00568 -0.00697 -0.00163 1.95405 A10 1.41883 0.00012 -0.00928 -0.01356 -0.02390 1.39493 A11 1.84917 0.00127 -0.00746 0.01572 0.00712 1.85629 A12 1.85928 0.00203 -0.01869 0.02113 0.00345 1.86273 A13 1.16393 -0.00100 0.00313 -0.00133 0.00238 1.16630 A14 1.91409 -0.00155 0.00528 -0.02140 -0.01686 1.89723 A15 1.10771 0.00248 0.00969 0.02508 0.03562 1.14333 A16 2.90866 0.00168 0.00408 0.02069 0.02544 2.93410 A17 1.97627 0.00102 -0.00415 0.00165 -0.00584 1.97043 A18 1.91229 -0.00027 0.00299 0.00061 0.00350 1.91579 A19 1.88329 0.00025 0.00453 0.00051 0.00575 1.88905 A20 2.02244 -0.00010 -0.01698 0.00215 -0.01624 2.00621 A21 1.85670 0.00023 0.00637 -0.00177 0.00437 1.86107 A22 1.91004 0.00007 -0.00630 0.00497 -0.00097 1.90907 A23 1.87146 -0.00013 0.01196 -0.00709 0.00527 1.87673 A24 1.87146 -0.00013 0.01196 -0.00709 0.00527 1.87673 A25 1.91004 0.00007 -0.00630 0.00497 -0.00097 1.90907 A26 2.02244 -0.00010 -0.01698 0.00215 -0.01624 2.00621 A27 1.85670 0.00023 0.00637 -0.00177 0.00437 1.86107 A28 1.88329 0.00025 0.00453 0.00051 0.00575 1.88905 A29 1.91229 -0.00027 0.00299 0.00061 0.00350 1.91579 A30 1.89054 0.00007 0.01721 -0.00501 0.01238 1.90292 A31 1.90542 -0.00064 -0.01492 0.00003 -0.01499 1.89043 A32 1.99899 0.00008 0.00647 -0.00151 0.00436 2.00336 A33 1.85383 0.00008 -0.00289 0.00139 -0.00137 1.85245 A34 1.89173 -0.00011 0.00339 0.00205 0.00511 1.89684 A35 1.91757 0.00052 -0.00890 0.00317 -0.00562 1.91195 A36 1.41883 0.00012 -0.00928 -0.01356 -0.02390 1.39493 A37 1.10771 0.00248 0.00969 0.02508 0.03562 1.14333 A38 2.90866 0.00168 0.00408 0.02069 0.02544 2.93410 A39 1.16393 -0.00100 0.00313 -0.00133 0.00238 1.16630 A40 1.94136 0.00036 -0.00064 -0.00390 -0.00445 1.93691 A41 1.95568 -0.00180 0.00568 -0.00697 -0.00163 1.95405 A42 1.93956 -0.00011 0.01455 -0.00264 0.01264 1.95220 A43 1.91409 -0.00155 0.00528 -0.02140 -0.01686 1.89723 A44 1.84917 0.00127 -0.00746 0.01572 0.00712 1.85629 A45 1.85928 0.00203 -0.01869 0.02113 0.00345 1.86273 A46 1.97627 0.00102 -0.00415 0.00165 -0.00584 1.97043 D1 -1.88408 0.00052 0.04096 0.01460 0.05643 -1.82765 D2 0.17169 0.00227 0.04056 0.03005 0.07066 0.24235 D3 2.32124 -0.00079 0.05103 -0.00577 0.04447 2.36571 D4 -0.82352 -0.00051 0.03429 0.00695 0.04084 -0.78268 D5 2.38043 0.00020 0.04735 0.01008 0.05827 2.43871 D6 -1.84699 0.00195 0.04695 0.02553 0.07251 -1.77448 D7 0.30257 -0.00110 0.05742 -0.01029 0.04631 0.34888 D8 -2.84219 -0.00083 0.04068 0.00243 0.04269 -2.79951 D9 0.26764 0.00013 0.01891 0.01601 0.03551 0.30315 D10 2.32341 0.00189 0.01851 0.03146 0.04974 2.37315 D11 -1.81022 -0.00117 0.02898 -0.00436 0.02355 -1.78668 D12 1.32820 -0.00090 0.01224 0.00836 0.01992 1.34812 D13 2.91070 -0.00010 -0.10118 0.00680 -0.09457 2.81613 D14 -1.35789 0.00017 -0.08967 0.00530 -0.08432 -1.44220 D15 0.73955 0.00011 -0.08186 -0.00205 -0.08390 0.65565 D16 -1.36098 -0.00031 -0.10298 0.00575 -0.09758 -1.45856 D17 0.65361 -0.00005 -0.09147 0.00425 -0.08732 0.56629 D18 2.75105 -0.00010 -0.08367 -0.00311 -0.08690 2.66414 D19 0.75247 -0.00034 -0.08237 0.00370 -0.07875 0.67371 D20 2.76706 -0.00008 -0.07087 0.00221 -0.06850 2.69856 D21 -1.41869 -0.00013 -0.06306 -0.00515 -0.06808 -1.48677 D22 1.18392 0.00003 -0.05491 -0.01140 -0.06542 1.11850 D23 -0.92698 -0.00114 -0.05778 -0.01495 -0.07179 -0.99877 D24 -2.96451 -0.00093 -0.05112 -0.00789 -0.05750 -3.02201 D25 -0.03651 0.00038 -0.03670 0.00444 -0.02952 -0.06603 D26 -1.96895 -0.00079 0.06201 -0.01382 0.04870 -1.92025 D27 0.08331 -0.00059 0.08281 -0.00867 0.07625 0.15956 D28 2.23598 -0.00002 0.06100 -0.00665 0.05493 2.29092 D29 1.15991 0.00021 -0.00419 0.03609 0.03082 1.19073 D30 -1.96895 -0.00079 0.06201 -0.01382 0.04870 -1.92025 D31 2.23598 -0.00002 0.06100 -0.00665 0.05493 2.29092 D32 1.15991 0.00021 -0.00419 0.03609 0.03082 1.19073 D33 0.08331 -0.00059 0.08281 -0.00867 0.07625 0.15956 D34 -2.88294 -0.00047 0.06027 -0.01892 0.04103 -2.84192 D35 -0.87591 -0.00023 0.07096 -0.02227 0.04851 -0.82740 D36 1.29641 -0.00062 0.05630 -0.01568 0.04023 1.33664 D37 1.22792 -0.00008 0.07493 -0.02551 0.04930 1.27723 D38 -3.04823 0.00015 0.08562 -0.02886 0.05679 -2.99144 D39 -0.87591 -0.00023 0.07096 -0.02227 0.04851 -0.82740 D40 -0.77911 -0.00031 0.06423 -0.02216 0.04182 -0.73729 D41 1.22792 -0.00008 0.07493 -0.02551 0.04930 1.27723 D42 -2.88294 -0.00047 0.06027 -0.01892 0.04103 -2.84192 D43 2.75105 -0.00010 -0.08367 -0.00311 -0.08690 2.66414 D44 0.73955 0.00011 -0.08186 -0.00205 -0.08390 0.65565 D45 -1.41869 -0.00013 -0.06306 -0.00515 -0.06808 -1.48677 D46 0.65361 -0.00005 -0.09147 0.00425 -0.08732 0.56629 D47 -1.35789 0.00017 -0.08967 0.00530 -0.08432 -1.44220 D48 2.76706 -0.00008 -0.07087 0.00221 -0.06850 2.69856 D49 -1.36098 -0.00031 -0.10298 0.00575 -0.09758 -1.45856 D50 2.91070 -0.00010 -0.10118 0.00680 -0.09457 2.81613 D51 0.75247 -0.00034 -0.08237 0.00370 -0.07875 0.67371 D52 1.32820 -0.00090 0.01224 0.00836 0.01992 1.34812 D53 2.32341 0.00189 0.01851 0.03146 0.04974 2.37315 D54 -1.81022 -0.00117 0.02898 -0.00436 0.02355 -1.78668 D55 0.26764 0.00013 0.01891 0.01601 0.03551 0.30315 D56 -2.84219 -0.00083 0.04068 0.00243 0.04269 -2.79951 D57 -1.84699 0.00195 0.04695 0.02553 0.07251 -1.77448 D58 0.30257 -0.00110 0.05742 -0.01029 0.04631 0.34888 D59 2.38043 0.00020 0.04735 0.01008 0.05827 2.43871 D60 -0.82352 -0.00051 0.03429 0.00695 0.04084 -0.78268 D61 0.17169 0.00227 0.04056 0.03005 0.07066 0.24235 D62 2.32124 -0.00079 0.05103 -0.00577 0.04447 2.36571 D63 -1.88408 0.00052 0.04096 0.01460 0.05643 -1.82765 D64 -0.03651 0.00038 -0.03670 0.00444 -0.02952 -0.06603 D65 1.18392 0.00003 -0.05491 -0.01140 -0.06542 1.11850 D66 -0.92698 -0.00114 -0.05778 -0.01495 -0.07179 -0.99877 D67 -2.96451 -0.00093 -0.05112 -0.00789 -0.05750 -3.02201 Item Value Threshold Converged? Maximum Force 0.004920 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.169018 0.001800 NO RMS Displacement 0.048399 0.001200 NO Predicted change in Energy=-1.435864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162909 2.550496 0.048569 2 1 0 -0.127283 2.940624 1.060487 3 1 0 0.480984 3.190966 -0.544273 4 6 0 -1.610920 2.658107 -0.498644 5 1 0 -2.111530 1.691465 -0.513128 6 1 0 -2.215094 3.305508 0.126858 7 1 0 -1.633369 3.036216 -1.514001 8 6 0 0.421657 1.118270 0.058920 9 1 0 0.107669 0.586763 -0.835198 10 1 0 1.504091 1.192695 0.012275 11 6 0 0.065147 0.275673 1.310067 12 1 0 0.758884 -0.558855 1.350926 13 1 0 0.237784 0.867671 2.204645 14 6 0 -1.374457 -0.290320 1.327012 15 1 0 -1.389962 -1.199705 1.917807 16 1 0 -1.637651 -0.583060 0.315834 17 6 0 -2.449006 0.681586 1.882441 18 1 0 -3.337907 0.673138 1.261802 19 1 0 -2.732438 0.434377 2.898795 20 1 0 -2.095281 1.711087 1.897403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085103 0.000000 3 H 1.084556 1.734334 0.000000 4 C 1.551695 2.170688 2.159186 0.000000 5 H 2.202399 2.823809 2.995096 1.088677 0.000000 6 H 2.188067 2.315979 2.780715 1.084163 1.739381 7 H 2.199955 2.984195 2.331267 1.083707 1.743199 8 C 1.546963 2.150685 2.159497 2.610239 2.659479 9 H 2.170370 3.031416 2.646861 2.712431 2.499788 10 H 2.150309 2.610629 2.312916 3.480196 3.687483 11 C 2.611170 2.683521 3.480004 3.428794 3.172764 12 H 3.494840 3.621602 4.210721 4.402923 4.096085 13 H 2.764257 2.395726 3.607408 3.732444 3.685675 14 C 3.342529 3.473539 4.366202 3.475939 2.803009 15 H 4.366202 4.412672 5.370313 4.557496 3.845642 16 H 3.473539 3.905390 4.412672 3.342044 2.466820 17 C 3.475939 3.342044 4.557496 3.206024 2.621545 18 H 3.882914 3.935749 4.917854 3.165716 2.385658 19 H 4.382263 4.055549 5.457067 4.212525 3.688768 20 H 2.803009 2.466820 3.845642 2.621545 2.410666 6 7 8 9 10 6 H 0.000000 7 H 1.761631 0.000000 8 C 3.426527 3.221138 0.000000 9 H 3.703020 3.080878 1.086525 0.000000 10 H 4.278954 3.946104 1.085991 1.742228 0.000000 11 C 3.972328 4.298944 1.549980 2.168120 2.143771 12 H 5.027544 5.182202 2.143771 2.552579 2.327069 13 H 4.034459 4.693839 2.168120 3.055566 2.552579 14 C 3.882914 4.382263 2.611170 2.764257 3.494840 15 H 4.917854 5.457067 3.480004 3.607408 4.210721 16 H 3.935749 4.055549 2.683521 2.395726 3.621602 17 C 3.165716 4.212525 3.428794 3.732444 4.402923 18 H 3.078665 4.024260 3.972328 4.034459 5.027544 19 H 4.024260 5.239302 4.298944 4.693839 5.182202 20 H 2.385658 3.688768 3.172764 3.685675 4.096085 11 12 13 14 15 11 C 0.000000 12 H 1.085991 0.000000 13 H 1.086525 1.742228 0.000000 14 C 1.546963 2.150309 2.170370 0.000000 15 H 2.159497 2.312916 2.646861 1.084556 0.000000 16 H 2.150685 2.610629 3.031416 1.085103 1.734334 17 C 2.610239 3.480196 2.712431 1.551695 2.159186 18 H 3.426527 4.278954 3.703020 2.188067 2.780715 19 H 3.221138 3.946104 3.080878 2.199955 2.331267 20 H 2.659479 3.687483 2.499788 2.202399 2.995096 16 17 18 19 20 16 H 0.000000 17 C 2.170688 0.000000 18 H 2.315979 1.084163 0.000000 19 H 2.984195 1.083707 1.761631 0.000000 20 H 2.823809 1.088677 1.739381 1.743199 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619782 -1.552094 0.139661 2 1 0 0.396371 -1.912043 0.015895 3 1 0 -1.200981 -2.401606 0.481418 4 6 0 -1.176974 -1.088292 -1.232266 5 1 0 -1.205329 -0.002920 -1.312151 6 1 0 -0.549460 -1.437928 -2.044294 7 1 0 -2.188499 -1.439806 -1.398623 8 6 0 -0.619782 -0.465274 1.240533 9 1 0 -1.521751 0.135623 1.163657 10 1 0 -0.657324 -0.960072 2.206526 11 6 0 0.619782 0.465274 1.240533 12 1 0 0.657324 0.960072 2.206526 13 1 0 1.521751 -0.135623 1.163657 14 6 0 0.619782 1.552094 0.139661 15 1 0 1.200981 2.401606 0.481418 16 1 0 -0.396371 1.912043 0.015895 17 6 0 1.176974 1.088292 -1.232266 18 1 0 0.549460 1.437928 -2.044294 19 1 0 2.188499 1.439806 -1.398623 20 1 0 1.205329 0.002920 -1.312151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1317502 2.6008831 1.8224366 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.3137124026 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.050978700 A.U. after 9 cycles Convg = 0.3358D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365268 0.001716762 0.001254189 2 1 0.000404315 -0.000067100 -0.000212228 3 1 -0.000024513 -0.000476919 -0.000469781 4 6 -0.006533067 -0.006766570 -0.001123023 5 1 0.004315494 0.004140603 -0.000064522 6 1 0.000624032 0.002632095 -0.002961556 7 1 0.002056558 0.001590104 0.000437162 8 6 0.000617113 0.000273920 0.000170472 9 1 0.000295184 0.000058814 0.000215126 10 1 0.000102093 0.000401408 0.000543578 11 6 0.000226967 -0.000635139 -0.000173221 12 1 -0.000222887 -0.000349715 -0.000543184 13 1 0.000160066 -0.000253636 -0.000216608 14 6 -0.001500996 -0.000918104 -0.001248110 15 1 0.000330666 0.000345903 0.000468783 16 1 0.000328850 -0.000246654 0.000209840 17 6 0.000390654 0.009395184 0.001143030 18 1 -0.001456917 -0.002275666 0.002964269 19 1 0.000267171 -0.002584532 -0.000444732 20 1 -0.000015516 -0.005980757 0.000050516 ------------------------------------------------------------------- Cartesian Forces: Max 0.009395184 RMS 0.002272607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003992963 RMS 0.000860103 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.28D-03 DEPred=-1.44D-03 R= 1.59D+00 SS= 1.41D+00 RLast= 6.33D-01 DXNew= 4.0363D+00 1.8979D+00 Trust test= 1.59D+00 RLast= 6.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00795 0.00884 0.00928 0.01075 Eigenvalues --- 0.02058 0.03187 0.03520 0.03802 0.04078 Eigenvalues --- 0.04426 0.04558 0.04627 0.05057 0.05425 Eigenvalues --- 0.06426 0.06481 0.06754 0.07884 0.08165 Eigenvalues --- 0.08436 0.08650 0.08676 0.08739 0.08786 Eigenvalues --- 0.09309 0.12043 0.12309 0.12507 0.12686 Eigenvalues --- 0.13704 0.14259 0.16081 0.16813 0.18375 Eigenvalues --- 0.27086 0.27596 0.27977 0.34353 0.37137 Eigenvalues --- 0.37160 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37324 Eigenvalues --- 0.40040 0.44640 0.48447 0.50983 RFO step: Lambda=-1.04137697D-03 EMin= 4.35592173D-03 Quartic linear search produced a step of 0.87322. Iteration 1 RMS(Cart)= 0.04472114 RMS(Int)= 0.00882609 Iteration 2 RMS(Cart)= 0.00866098 RMS(Int)= 0.00092231 Iteration 3 RMS(Cart)= 0.00002592 RMS(Int)= 0.00092152 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00092151 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05055 -0.00021 0.00179 -0.00174 0.00006 2.05060 R2 2.04951 -0.00004 -0.00126 0.00057 -0.00069 2.04882 R3 2.93228 0.00081 -0.00751 0.00405 -0.00303 2.92925 R4 2.92334 0.00007 0.00715 0.00177 0.00847 2.93181 R5 2.05730 -0.00399 -0.00131 -0.00658 -0.00731 2.05000 R6 2.04877 -0.00048 -0.00325 0.00216 -0.00108 2.04769 R7 2.04791 0.00010 0.00250 -0.00031 0.00219 2.05009 R8 4.95400 0.00215 0.22777 0.04403 0.27156 5.22556 R9 4.95400 0.00215 0.22777 0.04403 0.27156 5.22556 R10 2.05323 -0.00029 -0.00041 -0.00128 -0.00169 2.05154 R11 2.05223 0.00011 -0.00258 0.00162 -0.00096 2.05127 R12 2.92904 -0.00057 0.00843 -0.00076 0.00776 2.93680 R13 2.05223 0.00011 -0.00258 0.00162 -0.00096 2.05127 R14 2.05323 -0.00029 -0.00041 -0.00128 -0.00169 2.05154 R15 2.92334 0.00007 0.00715 0.00177 0.00847 2.93181 R16 2.04951 -0.00004 -0.00126 0.00057 -0.00069 2.04882 R17 2.05055 -0.00021 0.00179 -0.00174 0.00006 2.05060 R18 2.93228 0.00081 -0.00751 0.00405 -0.00303 2.92925 R19 2.04877 -0.00048 -0.00325 0.00216 -0.00108 2.04769 R20 2.04791 0.00010 0.00250 -0.00031 0.00219 2.05009 R21 2.05730 -0.00399 -0.00131 -0.00658 -0.00731 2.05000 A1 1.85245 0.00003 -0.00120 0.00200 0.00078 1.85323 A2 1.91195 0.00026 -0.00491 0.00411 -0.00038 1.91157 A3 1.89043 0.00017 -0.01309 0.00795 -0.00530 1.88513 A4 1.89684 0.00014 0.00446 -0.00496 -0.00070 1.89614 A5 1.90292 -0.00029 0.01081 -0.00763 0.00366 1.90658 A6 2.00336 -0.00029 0.00381 -0.00124 0.00190 2.00526 A7 1.95220 -0.00010 0.01104 -0.00077 0.01067 1.96287 A8 1.93691 0.00001 -0.00389 -0.00212 -0.00565 1.93126 A9 1.95405 -0.00140 -0.00142 -0.00312 -0.00489 1.94916 A10 1.39493 -0.00030 -0.02087 -0.02013 -0.04171 1.35322 A11 1.85629 0.00089 0.00622 0.00579 0.01079 1.86708 A12 1.86273 0.00166 0.00301 0.00745 0.01221 1.87494 A13 1.16630 -0.00064 0.00208 0.00030 0.00417 1.17047 A14 1.89723 -0.00092 -0.01472 -0.00665 -0.02313 1.87410 A15 1.14333 0.00182 0.03111 0.02277 0.05376 1.19709 A16 2.93410 0.00171 0.02222 0.02312 0.04630 2.98040 A17 1.97043 0.00069 -0.00510 0.00052 -0.00769 1.96274 A18 1.91579 -0.00030 0.00306 -0.00331 -0.00049 1.91530 A19 1.88905 0.00003 0.00502 -0.00449 0.00127 1.89032 A20 2.00621 0.00036 -0.01418 0.01532 0.00016 2.00637 A21 1.86107 0.00018 0.00382 -0.00066 0.00300 1.86407 A22 1.90907 -0.00021 -0.00085 -0.00610 -0.00640 1.90267 A23 1.87673 -0.00006 0.00460 -0.00174 0.00290 1.87963 A24 1.87673 -0.00006 0.00460 -0.00174 0.00290 1.87963 A25 1.90907 -0.00021 -0.00085 -0.00610 -0.00640 1.90267 A26 2.00621 0.00036 -0.01418 0.01532 0.00016 2.00637 A27 1.86107 0.00018 0.00382 -0.00066 0.00300 1.86407 A28 1.88905 0.00003 0.00502 -0.00449 0.00127 1.89032 A29 1.91579 -0.00030 0.00306 -0.00331 -0.00049 1.91530 A30 1.90292 -0.00029 0.01081 -0.00763 0.00366 1.90658 A31 1.89043 0.00017 -0.01309 0.00795 -0.00530 1.88513 A32 2.00336 -0.00029 0.00381 -0.00124 0.00190 2.00526 A33 1.85245 0.00003 -0.00120 0.00200 0.00078 1.85323 A34 1.89684 0.00014 0.00446 -0.00496 -0.00070 1.89614 A35 1.91195 0.00026 -0.00491 0.00411 -0.00038 1.91157 A36 1.39493 -0.00030 -0.02087 -0.02013 -0.04171 1.35322 A37 1.14333 0.00182 0.03111 0.02277 0.05376 1.19709 A38 2.93410 0.00171 0.02222 0.02312 0.04630 2.98040 A39 1.16630 -0.00064 0.00208 0.00030 0.00417 1.17047 A40 1.93691 0.00001 -0.00389 -0.00212 -0.00565 1.93126 A41 1.95405 -0.00140 -0.00142 -0.00312 -0.00489 1.94916 A42 1.95220 -0.00010 0.01104 -0.00077 0.01067 1.96287 A43 1.89723 -0.00092 -0.01472 -0.00665 -0.02313 1.87410 A44 1.85629 0.00089 0.00622 0.00579 0.01079 1.86708 A45 1.86273 0.00166 0.00301 0.00745 0.01221 1.87494 A46 1.97043 0.00069 -0.00510 0.00052 -0.00769 1.96274 D1 -1.82765 0.00032 0.04927 0.01181 0.06196 -1.76569 D2 0.24235 0.00138 0.06170 0.01719 0.07886 0.32121 D3 2.36571 -0.00077 0.03883 0.00496 0.04220 2.40791 D4 -0.78268 -0.00055 0.03566 0.00109 0.03705 -0.74563 D5 2.43871 0.00007 0.05088 0.00994 0.06163 2.50033 D6 -1.77448 0.00114 0.06331 0.01532 0.07853 -1.69595 D7 0.34888 -0.00102 0.04044 0.00309 0.04187 0.39075 D8 -2.79951 -0.00080 0.03727 -0.00079 0.03672 -2.76279 D9 0.30315 0.00054 0.03100 0.02450 0.05607 0.35922 D10 2.37315 0.00160 0.04343 0.02989 0.07297 2.44612 D11 -1.78668 -0.00055 0.02056 0.01765 0.03631 -1.75036 D12 1.34812 -0.00034 0.01739 0.01378 0.03116 1.37928 D13 2.81613 0.00016 -0.08258 0.02226 -0.06061 2.75553 D14 -1.44220 0.00023 -0.07363 0.01716 -0.05658 -1.49879 D15 0.65565 0.00041 -0.07326 0.02164 -0.05183 0.60382 D16 -1.45856 0.00013 -0.08521 0.02487 -0.06061 -1.51917 D17 0.56629 0.00020 -0.07625 0.01976 -0.05659 0.50970 D18 2.66414 0.00038 -0.07589 0.02424 -0.05184 2.61231 D19 0.67371 -0.00010 -0.06877 0.01172 -0.05738 0.61633 D20 2.69856 -0.00004 -0.05981 0.00661 -0.05336 2.64520 D21 -1.48677 0.00015 -0.05945 0.01109 -0.04861 -1.53538 D22 1.11850 -0.00031 -0.05712 -0.01849 -0.07463 1.04387 D23 -0.99877 -0.00084 -0.06269 -0.01919 -0.08120 -1.07997 D24 -3.02201 -0.00100 -0.05021 -0.01784 -0.06565 -3.08766 D25 -0.06603 0.00039 -0.02577 0.00592 -0.01793 -0.08396 D26 -1.92025 -0.00092 0.04252 -0.02328 0.01981 -1.90044 D27 0.15956 -0.00058 0.06658 -0.01246 0.05588 0.21544 D28 2.29092 -0.00030 0.04797 -0.02288 0.02641 2.31733 D29 1.19073 -0.00022 0.02692 -0.04413 -0.01882 1.17192 D30 -1.92025 -0.00092 0.04252 -0.02328 0.01981 -1.90044 D31 2.29092 -0.00030 0.04797 -0.02288 0.02641 2.31733 D32 1.19073 -0.00022 0.02692 -0.04413 -0.01882 1.17192 D33 0.15956 -0.00058 0.06658 -0.01246 0.05588 0.21544 D34 -2.84192 -0.00047 0.03582 -0.04539 -0.01012 -2.85203 D35 -0.82740 -0.00041 0.04236 -0.05026 -0.00834 -0.83574 D36 1.33664 -0.00070 0.03513 -0.04822 -0.01395 1.32268 D37 1.27723 -0.00018 0.04305 -0.04743 -0.00450 1.27273 D38 -2.99144 -0.00011 0.04959 -0.05230 -0.00272 -2.99417 D39 -0.82740 -0.00041 0.04236 -0.05026 -0.00834 -0.83574 D40 -0.73729 -0.00024 0.03652 -0.04255 -0.00628 -0.74356 D41 1.27723 -0.00018 0.04305 -0.04743 -0.00450 1.27273 D42 -2.84192 -0.00047 0.03582 -0.04539 -0.01012 -2.85203 D43 2.66414 0.00038 -0.07589 0.02424 -0.05184 2.61231 D44 0.65565 0.00041 -0.07326 0.02164 -0.05183 0.60382 D45 -1.48677 0.00015 -0.05945 0.01109 -0.04861 -1.53538 D46 0.56629 0.00020 -0.07625 0.01976 -0.05659 0.50970 D47 -1.44220 0.00023 -0.07363 0.01716 -0.05658 -1.49879 D48 2.69856 -0.00004 -0.05981 0.00661 -0.05336 2.64520 D49 -1.45856 0.00013 -0.08521 0.02487 -0.06061 -1.51917 D50 2.81613 0.00016 -0.08258 0.02226 -0.06061 2.75553 D51 0.67371 -0.00010 -0.06877 0.01172 -0.05738 0.61633 D52 1.34812 -0.00034 0.01739 0.01378 0.03116 1.37928 D53 2.37315 0.00160 0.04343 0.02989 0.07297 2.44612 D54 -1.78668 -0.00055 0.02056 0.01765 0.03631 -1.75036 D55 0.30315 0.00054 0.03100 0.02450 0.05607 0.35922 D56 -2.79951 -0.00080 0.03727 -0.00079 0.03672 -2.76279 D57 -1.77448 0.00114 0.06331 0.01532 0.07853 -1.69595 D58 0.34888 -0.00102 0.04044 0.00309 0.04187 0.39075 D59 2.43871 0.00007 0.05088 0.00994 0.06163 2.50033 D60 -0.78268 -0.00055 0.03566 0.00109 0.03705 -0.74563 D61 0.24235 0.00138 0.06170 0.01719 0.07886 0.32121 D62 2.36571 -0.00077 0.03883 0.00496 0.04220 2.40791 D63 -1.82765 0.00032 0.04927 0.01181 0.06196 -1.76569 D64 -0.06603 0.00039 -0.02577 0.00592 -0.01793 -0.08396 D65 1.11850 -0.00031 -0.05712 -0.01849 -0.07463 1.04387 D66 -0.99877 -0.00084 -0.06269 -0.01919 -0.08120 -1.07997 D67 -3.02201 -0.00100 -0.05021 -0.01784 -0.06565 -3.08766 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.233839 0.001800 NO RMS Displacement 0.051040 0.001200 NO Predicted change in Energy=-8.662697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172715 2.555648 0.048546 2 1 0 -0.191349 2.918711 1.070969 3 1 0 0.495040 3.215206 -0.494185 4 6 0 -1.590518 2.669620 -0.567599 5 1 0 -2.114219 1.719688 -0.581063 6 1 0 -2.200965 3.359369 0.003163 7 1 0 -1.555699 3.035905 -1.588163 8 6 0 0.421432 1.122517 0.059180 9 1 0 0.108007 0.589041 -0.832874 10 1 0 1.503087 1.201503 0.013796 11 6 0 0.061918 0.272904 1.309818 12 1 0 0.751811 -0.564207 1.349432 13 1 0 0.236356 0.865859 2.202325 14 6 0 -1.384955 -0.286783 1.327101 15 1 0 -1.398069 -1.226491 1.867699 16 1 0 -1.666089 -0.521561 0.305654 17 6 0 -2.442869 0.658716 1.951310 18 1 0 -3.366433 0.625439 1.385545 19 1 0 -2.678182 0.378231 2.972527 20 1 0 -2.117180 1.693386 1.965418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085132 0.000000 3 H 1.084191 1.734574 0.000000 4 C 1.550093 2.169015 2.156990 0.000000 5 H 2.205600 2.804335 3.008712 1.084811 0.000000 6 H 2.182160 2.317962 2.745283 1.083591 1.742813 7 H 2.195930 2.991015 2.331195 1.084863 1.748892 8 C 1.551447 2.150704 2.165866 2.614253 2.682545 9 H 2.173304 3.023507 2.676050 2.698919 2.506004 10 H 2.154816 2.633919 2.308507 3.473295 3.702333 11 C 2.618546 2.668611 3.478385 3.464028 3.225552 12 H 3.504361 3.619089 4.212934 4.429351 4.142114 13 H 2.767941 2.382666 3.585738 3.776706 3.741854 14 C 3.344195 3.430086 4.372115 3.517451 2.863361 15 H 4.372115 4.390176 5.375038 4.598630 3.897342 16 H 3.430086 3.820476 4.390176 3.309369 2.451588 17 C 3.517451 3.309369 4.598630 3.333938 2.765246 18 H 3.963976 3.929276 5.015102 3.338760 2.575454 19 H 4.423593 4.031662 5.489613 4.354994 3.839995 20 H 2.863361 2.451588 3.897342 2.765246 2.546618 6 7 8 9 10 6 H 0.000000 7 H 1.747374 0.000000 8 C 3.447261 3.206843 0.000000 9 H 3.702029 3.053771 1.085630 0.000000 10 H 4.286782 3.909921 1.085484 1.743046 0.000000 11 C 4.044039 4.318467 1.554088 2.166379 2.149171 12 H 5.091735 5.187954 2.149171 2.550867 2.337962 13 H 4.122431 4.721056 2.166379 3.050498 2.550867 14 C 3.963976 4.423593 2.618546 2.767941 3.504361 15 H 5.015102 5.489613 3.478385 3.585738 4.212934 16 H 3.929276 4.031662 2.668611 2.382666 3.619089 17 C 3.338760 4.354994 3.464028 3.776706 4.429351 18 H 3.277753 4.234624 4.044039 4.122431 5.091735 19 H 4.234624 5.396582 4.318467 4.721056 5.187954 20 H 2.575454 3.839995 3.225552 3.741854 4.142114 11 12 13 14 15 11 C 0.000000 12 H 1.085484 0.000000 13 H 1.085630 1.743046 0.000000 14 C 1.551447 2.154816 2.173304 0.000000 15 H 2.165866 2.308507 2.676050 1.084191 0.000000 16 H 2.150704 2.633919 3.023507 1.085132 1.734574 17 C 2.614253 3.473295 2.698919 1.550093 2.156990 18 H 3.447261 4.286782 3.702029 2.182160 2.745283 19 H 3.206843 3.909921 3.053771 2.195930 2.331195 20 H 2.682545 3.702333 2.506004 2.205600 3.008712 16 17 18 19 20 16 H 0.000000 17 C 2.169015 0.000000 18 H 2.317962 1.083591 0.000000 19 H 2.991015 1.084863 1.747374 0.000000 20 H 2.804335 1.084811 1.742813 1.748892 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619330 -1.553171 0.128316 2 1 0 0.406729 -1.866435 -0.034716 3 1 0 -1.149760 -2.429158 0.484351 4 6 0 -1.245292 -1.108166 -1.218134 5 1 0 -1.272977 -0.029069 -1.325825 6 1 0 -0.672000 -1.494768 -2.052426 7 1 0 -2.261590 -1.471728 -1.327176 8 6 0 -0.619330 -0.469285 1.238351 9 1 0 -1.519445 0.132938 1.162761 10 1 0 -0.655409 -0.967964 2.201831 11 6 0 0.619330 0.469285 1.238351 12 1 0 0.655409 0.967964 2.201831 13 1 0 1.519445 -0.132938 1.162761 14 6 0 0.619330 1.553171 0.128316 15 1 0 1.149760 2.429158 0.484351 16 1 0 -0.406729 1.866435 -0.034716 17 6 0 1.245292 1.108166 -1.218134 18 1 0 0.672000 1.494768 -2.052426 19 1 0 2.261590 1.471728 -1.327176 20 1 0 1.272977 0.029069 -1.325825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1484064 2.5143423 1.7931515 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.1791991762 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.052448489 A.U. after 9 cycles Convg = 0.3323D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136005 -0.000845730 0.003078601 2 1 0.000266692 0.000344672 -0.000431915 3 1 0.000194294 -0.000598218 -0.000609136 4 6 -0.005048907 -0.000654971 -0.001492373 5 1 0.002900460 0.001309315 0.000770624 6 1 -0.000248554 0.001503875 -0.000845874 7 1 0.002090139 -0.001155232 0.000087228 8 6 -0.001154263 -0.000032221 0.000658549 9 1 0.000643618 0.000059888 -0.000636326 10 1 0.000223050 0.000064356 0.000759694 11 6 -0.000777228 0.000858793 -0.000652257 12 1 0.000103257 -0.000203997 -0.000760757 13 1 0.000404539 -0.000508442 0.000632912 14 6 0.000688750 0.000492781 -0.003081288 15 1 0.000570247 0.000271037 0.000606646 16 1 -0.000062832 -0.000431913 0.000431251 17 6 -0.003003773 0.004101075 0.001518603 18 1 -0.001254850 -0.000860501 0.000850771 19 1 0.002278261 -0.000714202 -0.000101458 20 1 0.001051093 -0.003000363 -0.000783495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048907 RMS 0.001439835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002258290 RMS 0.000592740 Search for a local minimum. Step number 11 out of a maximum of 120 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 10 11 DE= -1.47D-03 DEPred=-8.66D-04 R= 1.70D+00 SS= 1.41D+00 RLast= 5.80D-01 DXNew= 4.0363D+00 1.7399D+00 Trust test= 1.70D+00 RLast= 5.80D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00281 0.00657 0.00698 0.00793 0.00990 Eigenvalues --- 0.01918 0.03195 0.03384 0.03678 0.04092 Eigenvalues --- 0.04406 0.04584 0.04591 0.05030 0.05427 Eigenvalues --- 0.06422 0.06456 0.06923 0.07867 0.08176 Eigenvalues --- 0.08460 0.08644 0.08665 0.08753 0.08798 Eigenvalues --- 0.09306 0.11739 0.12387 0.12512 0.12620 Eigenvalues --- 0.13898 0.14307 0.16356 0.16802 0.18422 Eigenvalues --- 0.27309 0.27940 0.27949 0.34483 0.37141 Eigenvalues --- 0.37220 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37321 Eigenvalues --- 0.40234 0.44480 0.47985 0.51011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.83101347D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63248 -0.63248 Iteration 1 RMS(Cart)= 0.04530361 RMS(Int)= 0.00637703 Iteration 2 RMS(Cart)= 0.00417936 RMS(Int)= 0.00175214 Iteration 3 RMS(Cart)= 0.00018976 RMS(Int)= 0.00174555 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00174555 ClnCor: largest displacement from symmetrization is 8.32D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05060 -0.00030 0.00003 -0.00039 -0.00036 2.05025 R2 2.04882 0.00006 -0.00044 0.00050 0.00006 2.04889 R3 2.92925 0.00123 -0.00192 0.00155 0.00071 2.92996 R4 2.93181 -0.00124 0.00536 -0.00279 0.00181 2.93362 R5 2.05000 -0.00175 -0.00462 -0.00195 -0.00567 2.04432 R6 2.04769 0.00065 -0.00068 0.00012 -0.00056 2.04713 R7 2.05009 -0.00041 0.00138 -0.00013 0.00125 2.05134 R8 5.22556 0.00044 0.17175 0.03291 0.20398 5.42954 R9 5.22556 0.00044 0.17175 0.03291 0.20398 5.42954 R10 2.05154 0.00031 -0.00107 0.00144 0.00037 2.05191 R11 2.05127 0.00020 -0.00061 0.00056 -0.00005 2.05122 R12 2.93680 -0.00226 0.00491 -0.00575 -0.00020 2.93660 R13 2.05127 0.00020 -0.00061 0.00056 -0.00005 2.05122 R14 2.05154 0.00031 -0.00107 0.00144 0.00037 2.05191 R15 2.93181 -0.00124 0.00536 -0.00279 0.00181 2.93362 R16 2.04882 0.00006 -0.00044 0.00050 0.00006 2.04889 R17 2.05060 -0.00030 0.00003 -0.00039 -0.00036 2.05025 R18 2.92925 0.00123 -0.00192 0.00155 0.00071 2.92996 R19 2.04769 0.00065 -0.00068 0.00012 -0.00056 2.04713 R20 2.05009 -0.00041 0.00138 -0.00013 0.00125 2.05134 R21 2.05000 -0.00175 -0.00462 -0.00195 -0.00567 2.04432 A1 1.85323 0.00003 0.00049 0.00170 0.00212 1.85535 A2 1.91157 -0.00002 -0.00024 0.00368 0.00420 1.91577 A3 1.88513 0.00056 -0.00335 0.00825 0.00422 1.88935 A4 1.89614 0.00023 -0.00045 -0.00400 -0.00488 1.89126 A5 1.90658 -0.00064 0.00232 -0.00908 -0.00571 1.90088 A6 2.00526 -0.00014 0.00120 -0.00036 0.00020 2.00546 A7 1.96287 -0.00041 0.00675 -0.00574 0.00174 1.96461 A8 1.93126 -0.00006 -0.00357 0.00193 -0.00145 1.92981 A9 1.94916 -0.00084 -0.00309 -0.00266 -0.00523 1.94393 A10 1.35322 -0.00075 -0.02638 -0.02133 -0.04842 1.30481 A11 1.86708 0.00046 0.00683 0.00299 0.00845 1.87553 A12 1.87494 0.00107 0.00772 0.00079 0.01198 1.88692 A13 1.17047 -0.00010 0.00263 0.00210 0.00829 1.17876 A14 1.87410 -0.00013 -0.01463 0.00327 -0.01561 1.85849 A15 1.19709 0.00089 0.03400 0.01870 0.05064 1.24773 A16 2.98040 0.00159 0.02928 0.02307 0.05220 3.03260 A17 1.96274 0.00015 -0.00486 -0.00079 -0.00963 1.95312 A18 1.91530 -0.00036 -0.00031 0.00069 0.00000 1.91530 A19 1.89032 0.00022 0.00080 -0.00490 -0.00264 1.88768 A20 2.00637 0.00027 0.00010 0.00868 0.00690 2.01326 A21 1.86407 0.00002 0.00190 -0.00108 0.00055 1.86462 A22 1.90267 0.00032 -0.00405 0.00672 0.00382 1.90650 A23 1.87963 -0.00049 0.00183 -0.01110 -0.00931 1.87032 A24 1.87963 -0.00049 0.00183 -0.01110 -0.00931 1.87032 A25 1.90267 0.00032 -0.00405 0.00672 0.00382 1.90650 A26 2.00637 0.00027 0.00010 0.00868 0.00690 2.01326 A27 1.86407 0.00002 0.00190 -0.00108 0.00055 1.86462 A28 1.89032 0.00022 0.00080 -0.00490 -0.00264 1.88768 A29 1.91530 -0.00036 -0.00031 0.00069 0.00000 1.91530 A30 1.90658 -0.00064 0.00232 -0.00908 -0.00571 1.90088 A31 1.88513 0.00056 -0.00335 0.00825 0.00422 1.88935 A32 2.00526 -0.00014 0.00120 -0.00036 0.00020 2.00546 A33 1.85323 0.00003 0.00049 0.00170 0.00212 1.85535 A34 1.89614 0.00023 -0.00045 -0.00400 -0.00488 1.89126 A35 1.91157 -0.00002 -0.00024 0.00368 0.00420 1.91577 A36 1.35322 -0.00075 -0.02638 -0.02133 -0.04842 1.30481 A37 1.19709 0.00089 0.03400 0.01870 0.05064 1.24773 A38 2.98040 0.00159 0.02928 0.02307 0.05220 3.03260 A39 1.17047 -0.00010 0.00263 0.00210 0.00829 1.17876 A40 1.93126 -0.00006 -0.00357 0.00193 -0.00145 1.92981 A41 1.94916 -0.00084 -0.00309 -0.00266 -0.00523 1.94393 A42 1.96287 -0.00041 0.00675 -0.00574 0.00174 1.96461 A43 1.87410 -0.00013 -0.01463 0.00327 -0.01561 1.85849 A44 1.86708 0.00046 0.00683 0.00299 0.00845 1.87553 A45 1.87494 0.00107 0.00772 0.00079 0.01198 1.88692 A46 1.96274 0.00015 -0.00486 -0.00079 -0.00963 1.95312 D1 -1.76569 0.00012 0.03919 0.01055 0.05069 -1.71500 D2 0.32121 0.00039 0.04988 0.01186 0.06163 0.38284 D3 2.40791 -0.00037 0.02669 0.01553 0.03771 2.44562 D4 -0.74563 -0.00026 0.02343 0.00277 0.02858 -0.71705 D5 2.50033 -0.00003 0.03898 0.00874 0.04860 2.54894 D6 -1.69595 0.00025 0.04967 0.01005 0.05954 -1.63641 D7 0.39075 -0.00052 0.02648 0.01372 0.03562 0.42637 D8 -2.76279 -0.00041 0.02322 0.00096 0.02649 -2.73630 D9 0.35922 0.00074 0.03546 0.02392 0.05961 0.41882 D10 2.44612 0.00101 0.04615 0.02522 0.07054 2.51666 D11 -1.75036 0.00025 0.02297 0.02889 0.04662 -1.70374 D12 1.37928 0.00036 0.01971 0.01613 0.03749 1.41677 D13 2.75553 0.00040 -0.03833 0.02937 -0.00955 2.74597 D14 -1.49879 0.00035 -0.03579 0.02570 -0.01038 -1.50917 D15 0.60382 0.00006 -0.03278 0.01355 -0.01976 0.58405 D16 -1.51917 0.00040 -0.03833 0.03107 -0.00778 -1.52695 D17 0.50970 0.00034 -0.03579 0.02740 -0.00861 0.50109 D18 2.61231 0.00006 -0.03278 0.01524 -0.01799 2.59432 D19 0.61633 0.00010 -0.03629 0.01859 -0.01837 0.59796 D20 2.64520 0.00005 -0.03375 0.01491 -0.01920 2.62600 D21 -1.53538 -0.00024 -0.03075 0.00276 -0.02858 -1.56396 D22 1.04387 -0.00048 -0.04720 -0.01509 -0.06181 0.98206 D23 -1.07997 -0.00047 -0.05136 -0.01598 -0.06683 -1.14680 D24 -3.08766 -0.00106 -0.04152 -0.02161 -0.05881 3.13672 D25 -0.08396 0.00026 -0.01134 0.00680 -0.00433 -0.08829 D26 -1.90044 -0.00051 0.01253 -0.02154 -0.00797 -1.90840 D27 0.21544 -0.00048 0.03534 -0.01610 0.02095 0.23638 D28 2.31733 -0.00045 0.01671 -0.02719 -0.00858 2.30875 D29 1.17192 -0.00059 -0.01190 -0.10551 -0.12012 1.05180 D30 -1.90044 -0.00051 0.01253 -0.02154 -0.00797 -1.90840 D31 2.31733 -0.00045 0.01671 -0.02719 -0.00858 2.30875 D32 1.17192 -0.00059 -0.01190 -0.10551 -0.12012 1.05180 D33 0.21544 -0.00048 0.03534 -0.01610 0.02095 0.23638 D34 -2.85203 -0.00025 -0.00640 -0.04667 -0.05417 -2.90620 D35 -0.83574 -0.00033 -0.00527 -0.05040 -0.05653 -0.89227 D36 1.32268 -0.00035 -0.00883 -0.03791 -0.04842 1.27427 D37 1.27273 -0.00023 -0.00285 -0.05917 -0.06228 1.21045 D38 -2.99417 -0.00031 -0.00172 -0.06290 -0.06464 -3.05881 D39 -0.83574 -0.00033 -0.00527 -0.05040 -0.05653 -0.89227 D40 -0.74356 -0.00016 -0.00397 -0.05544 -0.05992 -0.80348 D41 1.27273 -0.00023 -0.00285 -0.05917 -0.06228 1.21045 D42 -2.85203 -0.00025 -0.00640 -0.04667 -0.05417 -2.90620 D43 2.61231 0.00006 -0.03278 0.01524 -0.01799 2.59432 D44 0.60382 0.00006 -0.03278 0.01355 -0.01976 0.58405 D45 -1.53538 -0.00024 -0.03075 0.00276 -0.02858 -1.56396 D46 0.50970 0.00034 -0.03579 0.02740 -0.00861 0.50109 D47 -1.49879 0.00035 -0.03579 0.02570 -0.01038 -1.50917 D48 2.64520 0.00005 -0.03375 0.01491 -0.01920 2.62600 D49 -1.51917 0.00040 -0.03833 0.03107 -0.00778 -1.52695 D50 2.75553 0.00040 -0.03833 0.02937 -0.00955 2.74597 D51 0.61633 0.00010 -0.03629 0.01859 -0.01837 0.59796 D52 1.37928 0.00036 0.01971 0.01613 0.03749 1.41677 D53 2.44612 0.00101 0.04615 0.02522 0.07054 2.51666 D54 -1.75036 0.00025 0.02297 0.02889 0.04662 -1.70374 D55 0.35922 0.00074 0.03546 0.02392 0.05961 0.41882 D56 -2.76279 -0.00041 0.02322 0.00096 0.02649 -2.73630 D57 -1.69595 0.00025 0.04967 0.01005 0.05954 -1.63641 D58 0.39075 -0.00052 0.02648 0.01372 0.03562 0.42637 D59 2.50033 -0.00003 0.03898 0.00874 0.04860 2.54894 D60 -0.74563 -0.00026 0.02343 0.00277 0.02858 -0.71705 D61 0.32121 0.00039 0.04988 0.01186 0.06163 0.38284 D62 2.40791 -0.00037 0.02669 0.01553 0.03771 2.44562 D63 -1.76569 0.00012 0.03919 0.01055 0.05069 -1.71500 D64 -0.08396 0.00026 -0.01134 0.00680 -0.00433 -0.08829 D65 1.04387 -0.00048 -0.04720 -0.01509 -0.06181 0.98206 D66 -1.07997 -0.00047 -0.05136 -0.01598 -0.06683 -1.14680 D67 -3.08766 -0.00106 -0.04152 -0.02161 -0.05881 3.13672 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.224688 0.001800 NO RMS Displacement 0.049174 0.001200 NO Predicted change in Energy=-6.900384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192045 2.560338 0.057082 2 1 0 -0.261964 2.909365 1.081970 3 1 0 0.490420 3.234513 -0.448161 4 6 0 -1.578867 2.665138 -0.628260 5 1 0 -2.110648 1.723082 -0.635340 6 1 0 -2.203168 3.386951 -0.115662 7 1 0 -1.488462 3.009350 -1.653789 8 6 0 0.424994 1.135886 0.069587 9 1 0 0.150570 0.609378 -0.839532 10 1 0 1.505848 1.235399 0.061157 11 6 0 0.054649 0.261122 1.299423 12 1 0 0.728937 -0.589495 1.302136 13 1 0 0.251067 0.821012 2.208796 14 6 0 -1.401740 -0.276018 1.318682 15 1 0 -1.415478 -1.236371 1.821747 16 1 0 -1.708142 -0.464000 0.295020 17 6 0 -2.431249 0.653239 2.011895 18 1 0 -3.387253 0.607710 1.504444 19 1 0 -2.612189 0.347771 3.037719 20 1 0 -2.116870 1.688332 2.019683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.084224 1.735830 0.000000 4 C 1.550468 2.172273 2.153735 0.000000 5 H 2.204877 2.788199 3.014136 1.081810 0.000000 6 H 2.181225 2.330383 2.718311 1.083293 1.745591 7 H 2.193032 2.999779 2.328135 1.085524 1.754662 8 C 1.552404 2.154544 2.162540 2.615542 2.696516 9 H 2.174293 3.025276 2.675819 2.694761 2.528861 10 H 2.153677 2.639959 2.299339 3.469138 3.715102 11 C 2.625008 2.675952 3.476349 3.487640 3.251022 12 H 3.509960 3.643128 4.212300 4.432271 4.143074 13 H 2.802049 2.427788 3.597458 3.846863 3.805330 14 C 3.331653 3.391428 4.361861 3.531622 2.883947 15 H 4.361861 4.366348 5.364116 4.609882 3.908823 16 H 3.391428 3.753706 4.366348 3.265067 2.410582 17 C 3.531622 3.265067 4.609882 3.427057 2.873187 18 H 4.014594 3.904297 5.074359 3.471556 2.729918 19 H 4.431336 3.988768 5.487333 4.458402 3.954034 20 H 2.883947 2.410582 3.908823 2.873187 2.655258 6 7 8 9 10 6 H 0.000000 7 H 1.737591 0.000000 8 C 3.465378 3.184526 0.000000 9 H 3.712005 3.018163 1.085825 0.000000 10 H 4.291532 3.879928 1.085459 1.743537 0.000000 11 C 4.107434 4.319191 1.553984 2.169242 2.142078 12 H 5.139992 5.158104 2.142078 2.521616 2.339628 13 H 4.243869 4.768055 2.169242 3.057318 2.521616 14 C 4.014594 4.431336 2.625008 2.802049 3.509960 15 H 5.074359 5.487333 3.476349 3.597458 4.212300 16 H 3.904297 3.988768 2.675952 2.427788 3.643128 17 C 3.471556 4.458402 3.487640 3.846863 4.432271 18 H 3.427970 4.398604 4.107434 4.243869 5.139992 19 H 4.398604 5.509719 4.319191 4.768055 5.158104 20 H 2.729918 3.954034 3.251022 3.805330 4.143074 11 12 13 14 15 11 C 0.000000 12 H 1.085459 0.000000 13 H 1.085825 1.743537 0.000000 14 C 1.552404 2.153677 2.174293 0.000000 15 H 2.162540 2.299339 2.675819 1.084224 0.000000 16 H 2.154544 2.639959 3.025276 1.084944 1.735830 17 C 2.615542 3.469138 2.694761 1.550468 2.153735 18 H 3.465378 4.291532 3.712005 2.181225 2.718311 19 H 3.184526 3.879928 3.018163 2.193032 2.328135 20 H 2.696516 3.715102 2.528861 2.204877 3.014136 16 17 18 19 20 16 H 0.000000 17 C 2.172273 0.000000 18 H 2.330383 1.083293 0.000000 19 H 2.999779 1.085524 1.737591 0.000000 20 H 2.788199 1.081810 1.745591 1.754662 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607783 -1.550992 0.110475 2 1 0 0.420750 -1.829084 -0.094192 3 1 0 -1.098660 -2.446708 0.474171 4 6 0 -1.303675 -1.112030 -1.203678 5 1 0 -1.327115 -0.036957 -1.321915 6 1 0 -0.787483 -1.522372 -2.063147 7 1 0 -2.324002 -1.479279 -1.252917 8 6 0 -0.607783 -0.484062 1.238135 9 1 0 -1.525744 0.094352 1.195711 10 1 0 -0.605662 -1.000819 2.192692 11 6 0 0.607783 0.484062 1.238135 12 1 0 0.605662 1.000819 2.192692 13 1 0 1.525744 -0.094352 1.195711 14 6 0 0.607783 1.550992 0.110475 15 1 0 1.098660 2.446708 0.474171 16 1 0 -0.420750 1.829084 -0.094192 17 6 0 1.303675 1.112030 -1.203678 18 1 0 0.787483 1.522372 -2.063147 19 1 0 2.324002 1.479279 -1.252917 20 1 0 1.327115 0.036957 -1.321915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1580946 2.4605018 1.7787521 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.5317369530 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.053445494 A.U. after 9 cycles Convg = 0.4488D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184531 -0.001365658 0.002298625 2 1 0.000040549 0.000155263 -0.000436252 3 1 0.000183942 -0.000113118 -0.000150733 4 6 -0.002865188 0.003110915 -0.001188642 5 1 0.001410135 -0.000284108 0.000739603 6 1 -0.000768866 0.000805051 0.000644040 7 1 0.002006368 -0.003199125 -0.000154155 8 6 -0.000995635 0.000604850 0.001490621 9 1 0.000283585 -0.000102235 -0.000193352 10 1 0.000356619 -0.000018826 0.000084771 11 6 -0.001133149 0.000306152 -0.001483687 12 1 0.000259364 -0.000244781 -0.000086777 13 1 0.000270810 -0.000135016 0.000191546 14 6 0.001102662 0.000814810 -0.002302817 15 1 0.000209655 -0.000055319 0.000149451 16 1 -0.000081920 -0.000137558 0.000436387 17 6 -0.004222037 -0.000077972 0.001211727 18 1 -0.001116750 0.000001889 -0.000637898 19 1 0.003700308 0.000756983 0.000135567 20 1 0.001175018 -0.000822195 -0.000748024 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222037 RMS 0.001280158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002216233 RMS 0.000450687 Search for a local minimum. Step number 12 out of a maximum of 120 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 11 12 DE= -9.97D-04 DEPred=-6.90D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 4.96D-01 DXNew= 4.0363D+00 1.4891D+00 Trust test= 1.44D+00 RLast= 4.96D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00173 0.00456 0.00506 0.00676 0.00981 Eigenvalues --- 0.01826 0.03185 0.03273 0.03704 0.04117 Eigenvalues --- 0.04377 0.04577 0.04635 0.05003 0.05415 Eigenvalues --- 0.06480 0.06535 0.06741 0.07947 0.08352 Eigenvalues --- 0.08429 0.08707 0.08735 0.08752 0.08803 Eigenvalues --- 0.09373 0.11279 0.12463 0.12527 0.12886 Eigenvalues --- 0.13798 0.14432 0.16617 0.17285 0.18544 Eigenvalues --- 0.27005 0.27743 0.27902 0.34592 0.37143 Eigenvalues --- 0.37166 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37346 Eigenvalues --- 0.39936 0.43816 0.48512 0.51044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.04758260D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.20033 -1.43349 0.23316 Iteration 1 RMS(Cart)= 0.03766216 RMS(Int)= 0.02346190 Iteration 2 RMS(Cart)= 0.02082643 RMS(Int)= 0.00683093 Iteration 3 RMS(Cart)= 0.00402898 RMS(Int)= 0.00544400 Iteration 4 RMS(Cart)= 0.00014695 RMS(Int)= 0.00544246 Iteration 5 RMS(Cart)= 0.00000343 RMS(Int)= 0.00544246 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00544246 ClnCor: largest displacement from symmetrization is 2.04D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05025 -0.00036 -0.00044 -0.00088 -0.00132 2.04893 R2 2.04889 0.00012 0.00024 0.00040 0.00064 2.04952 R3 2.92996 0.00089 0.00156 -0.00216 0.00271 2.93267 R4 2.93362 -0.00131 0.00020 -0.00145 -0.00226 2.93136 R5 2.04432 -0.00006 -0.00510 0.00242 -0.00062 2.04371 R6 2.04713 0.00128 -0.00042 0.00186 0.00144 2.04856 R7 2.05134 -0.00070 0.00099 -0.00111 -0.00012 2.05122 R8 5.42954 -0.00044 0.18153 0.03512 0.21383 5.64337 R9 5.42954 -0.00044 0.18153 0.03512 0.21383 5.64337 R10 2.05191 0.00014 0.00084 -0.00080 0.00003 2.05195 R11 2.05122 0.00035 0.00017 0.00113 0.00130 2.05252 R12 2.93660 -0.00222 -0.00205 -0.00473 -0.00344 2.93317 R13 2.05122 0.00035 0.00017 0.00113 0.00130 2.05252 R14 2.05191 0.00014 0.00084 -0.00080 0.00003 2.05195 R15 2.93362 -0.00131 0.00020 -0.00145 -0.00226 2.93136 R16 2.04889 0.00012 0.00024 0.00040 0.00064 2.04952 R17 2.05025 -0.00036 -0.00044 -0.00088 -0.00132 2.04893 R18 2.92996 0.00089 0.00156 -0.00216 0.00271 2.93267 R19 2.04713 0.00128 -0.00042 0.00186 0.00144 2.04856 R20 2.05134 -0.00070 0.00099 -0.00111 -0.00012 2.05122 R21 2.04432 -0.00006 -0.00510 0.00242 -0.00062 2.04371 A1 1.85535 -0.00007 0.00236 -0.00046 0.00199 1.85735 A2 1.91577 -0.00002 0.00513 0.00037 0.00677 1.92254 A3 1.88935 0.00051 0.00630 0.00342 0.00697 1.89631 A4 1.89126 0.00020 -0.00569 0.00060 -0.00651 1.88474 A5 1.90088 -0.00032 -0.00770 -0.00011 -0.00516 1.89571 A6 2.00546 -0.00030 -0.00021 -0.00364 -0.00383 2.00163 A7 1.96461 -0.00009 -0.00040 0.00078 0.00333 1.96794 A8 1.92981 -0.00028 -0.00042 -0.00102 -0.00218 1.92763 A9 1.94393 -0.00039 -0.00514 -0.00279 0.00159 1.94552 A10 1.30481 -0.00069 -0.04839 -0.01768 -0.06696 1.23785 A11 1.87553 0.00006 0.00763 -0.00085 0.00324 1.87877 A12 1.88692 0.00038 0.01154 -0.00415 0.01286 1.89978 A13 1.17876 0.00036 0.00898 0.00505 0.02208 1.20084 A14 1.85849 0.00036 -0.01334 0.00846 -0.01998 1.83852 A15 1.24773 0.00004 0.04826 0.01206 0.05309 1.30082 A16 3.03260 0.00109 0.05186 0.01788 0.06234 3.09494 A17 1.95312 -0.00034 -0.00976 -0.00486 -0.02298 1.93013 A18 1.91530 -0.00021 0.00012 -0.00357 -0.00372 1.91157 A19 1.88768 0.00011 -0.00346 0.00333 0.00351 1.89119 A20 2.01326 0.00034 0.00824 0.00405 0.00652 2.01978 A21 1.86462 -0.00002 -0.00004 -0.00046 -0.00133 1.86328 A22 1.90650 -0.00005 0.00608 -0.01081 -0.00165 1.90485 A23 1.87032 -0.00019 -0.01185 0.00767 -0.00379 1.86653 A24 1.87032 -0.00019 -0.01185 0.00767 -0.00379 1.86653 A25 1.90650 -0.00005 0.00608 -0.01081 -0.00165 1.90485 A26 2.01326 0.00034 0.00824 0.00405 0.00652 2.01978 A27 1.86462 -0.00002 -0.00004 -0.00046 -0.00133 1.86328 A28 1.88768 0.00011 -0.00346 0.00333 0.00351 1.89119 A29 1.91530 -0.00021 0.00012 -0.00357 -0.00372 1.91157 A30 1.90088 -0.00032 -0.00770 -0.00011 -0.00516 1.89571 A31 1.88935 0.00051 0.00630 0.00342 0.00697 1.89631 A32 2.00546 -0.00030 -0.00021 -0.00364 -0.00383 2.00163 A33 1.85535 -0.00007 0.00236 -0.00046 0.00199 1.85735 A34 1.89126 0.00020 -0.00569 0.00060 -0.00651 1.88474 A35 1.91577 -0.00002 0.00513 0.00037 0.00677 1.92254 A36 1.30481 -0.00069 -0.04839 -0.01768 -0.06696 1.23785 A37 1.24773 0.00004 0.04826 0.01206 0.05309 1.30082 A38 3.03260 0.00109 0.05186 0.01788 0.06234 3.09494 A39 1.17876 0.00036 0.00898 0.00505 0.02208 1.20084 A40 1.92981 -0.00028 -0.00042 -0.00102 -0.00218 1.92763 A41 1.94393 -0.00039 -0.00514 -0.00279 0.00159 1.94552 A42 1.96461 -0.00009 -0.00040 0.00078 0.00333 1.96794 A43 1.85849 0.00036 -0.01334 0.00846 -0.01998 1.83852 A44 1.87553 0.00006 0.00763 -0.00085 0.00324 1.87877 A45 1.88692 0.00038 0.01154 -0.00415 0.01286 1.89978 A46 1.95312 -0.00034 -0.00976 -0.00486 -0.02298 1.93013 D1 -1.71500 0.00008 0.04640 0.01950 0.06835 -1.64665 D2 0.38284 -0.00009 0.05559 0.01823 0.07321 0.45605 D3 2.44562 -0.00007 0.03542 0.02636 0.04798 2.49360 D4 -0.71705 0.00011 0.02567 0.01342 0.04690 -0.67014 D5 2.54894 0.00006 0.04397 0.01951 0.06597 2.61491 D6 -1.63641 -0.00012 0.05316 0.01824 0.07083 -1.56558 D7 0.42637 -0.00009 0.03299 0.02637 0.04560 0.47197 D8 -2.73630 0.00009 0.02324 0.01343 0.04453 -2.69177 D9 0.41882 0.00053 0.05848 0.02168 0.08004 0.49887 D10 2.51666 0.00035 0.06766 0.02041 0.08491 2.60157 D11 -1.70374 0.00038 0.04749 0.02853 0.05968 -1.64407 D12 1.41677 0.00055 0.03774 0.01560 0.05860 1.47538 D13 2.74597 0.00011 0.00266 -0.01721 -0.01609 2.72989 D14 -1.50917 0.00003 0.00073 -0.01783 -0.01774 -1.52691 D15 0.58405 0.00009 -0.01164 -0.00290 -0.01574 0.56832 D16 -1.52695 0.00014 0.00479 -0.01598 -0.01275 -1.53970 D17 0.50109 0.00006 0.00286 -0.01660 -0.01440 0.48670 D18 2.59432 0.00012 -0.00951 -0.00167 -0.01240 2.58192 D19 0.59796 -0.00005 -0.00867 -0.01779 -0.02764 0.57032 D20 2.62600 -0.00013 -0.01061 -0.01841 -0.02928 2.59671 D21 -1.56396 -0.00007 -0.02297 -0.00348 -0.02728 -1.59125 D22 0.98206 -0.00052 -0.05679 -0.01860 -0.07507 0.90699 D23 -1.14680 -0.00016 -0.06129 -0.01724 -0.07668 -1.22349 D24 3.13672 -0.00079 -0.05529 -0.02459 -0.06143 3.07529 D25 -0.08829 0.00007 -0.00101 0.00119 -0.00176 -0.09005 D26 -1.90840 -0.00034 -0.01418 -0.01177 -0.02170 -1.93010 D27 0.23638 -0.00020 0.01212 -0.00197 0.01456 0.25094 D28 2.30875 -0.00037 -0.01646 -0.01400 -0.02621 2.28254 D29 1.05180 -0.00068 -0.13979 -0.15450 -0.29808 0.75372 D30 -1.90840 -0.00034 -0.01418 -0.01177 -0.02170 -1.93010 D31 2.30875 -0.00037 -0.01646 -0.01400 -0.02621 2.28254 D32 1.05180 -0.00068 -0.13979 -0.15450 -0.29808 0.75372 D33 0.23638 -0.00020 0.01212 -0.00197 0.01456 0.25094 D34 -2.90620 -0.00014 -0.06266 -0.01197 -0.07721 -2.98341 D35 -0.89227 -0.00029 -0.06591 -0.01391 -0.08161 -0.97387 D36 1.27427 -0.00035 -0.05486 -0.02441 -0.08307 1.19120 D37 1.21045 -0.00008 -0.07371 -0.00148 -0.07574 1.13471 D38 -3.05881 -0.00023 -0.07696 -0.00342 -0.08014 -3.13895 D39 -0.89227 -0.00029 -0.06591 -0.01391 -0.08161 -0.97387 D40 -0.80348 0.00008 -0.07046 0.00046 -0.07134 -0.87482 D41 1.21045 -0.00008 -0.07371 -0.00148 -0.07574 1.13471 D42 -2.90620 -0.00014 -0.06266 -0.01197 -0.07721 -2.98341 D43 2.59432 0.00012 -0.00951 -0.00167 -0.01240 2.58192 D44 0.58405 0.00009 -0.01164 -0.00290 -0.01574 0.56832 D45 -1.56396 -0.00007 -0.02297 -0.00348 -0.02728 -1.59125 D46 0.50109 0.00006 0.00286 -0.01660 -0.01440 0.48670 D47 -1.50917 0.00003 0.00073 -0.01783 -0.01774 -1.52691 D48 2.62600 -0.00013 -0.01061 -0.01841 -0.02928 2.59671 D49 -1.52695 0.00014 0.00479 -0.01598 -0.01275 -1.53970 D50 2.74597 0.00011 0.00266 -0.01721 -0.01609 2.72989 D51 0.59796 -0.00005 -0.00867 -0.01779 -0.02764 0.57032 D52 1.41677 0.00055 0.03774 0.01560 0.05860 1.47538 D53 2.51666 0.00035 0.06766 0.02041 0.08491 2.60157 D54 -1.70374 0.00038 0.04749 0.02853 0.05968 -1.64407 D55 0.41882 0.00053 0.05848 0.02168 0.08004 0.49887 D56 -2.73630 0.00009 0.02324 0.01343 0.04453 -2.69177 D57 -1.63641 -0.00012 0.05316 0.01824 0.07083 -1.56558 D58 0.42637 -0.00009 0.03299 0.02637 0.04560 0.47197 D59 2.54894 0.00006 0.04397 0.01951 0.06597 2.61491 D60 -0.71705 0.00011 0.02567 0.01342 0.04690 -0.67014 D61 0.38284 -0.00009 0.05559 0.01823 0.07321 0.45605 D62 2.44562 -0.00007 0.03542 0.02636 0.04798 2.49360 D63 -1.71500 0.00008 0.04640 0.01950 0.06835 -1.64665 D64 -0.08829 0.00007 -0.00101 0.00119 -0.00176 -0.09005 D65 0.98206 -0.00052 -0.05679 -0.01860 -0.07507 0.90699 D66 -1.14680 -0.00016 -0.06129 -0.01724 -0.07668 -1.22349 D67 3.13672 -0.00079 -0.05529 -0.02459 -0.06143 3.07529 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.266634 0.001800 NO RMS Displacement 0.062391 0.001200 NO Predicted change in Energy=-4.990604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222785 2.560794 0.076300 2 1 0 -0.362035 2.887191 1.100832 3 1 0 0.468531 3.262409 -0.377672 4 6 0 -1.565352 2.641906 -0.697867 5 1 0 -2.104286 1.704275 -0.700011 6 1 0 -2.212158 3.391696 -0.256700 7 1 0 -1.413556 2.961494 -1.724045 8 6 0 0.434260 1.155663 0.088265 9 1 0 0.210047 0.642262 -0.841899 10 1 0 1.512385 1.282475 0.123983 11 6 0 0.046637 0.240808 1.280742 12 1 0 0.699048 -0.626578 1.239386 13 1 0 0.268355 0.755276 2.210914 14 6 0 -1.423398 -0.254050 1.299635 15 1 0 -1.451158 -1.239630 1.751445 16 1 0 -1.761294 -0.376255 0.276657 17 6 0 -2.404729 0.659338 2.081371 18 1 0 -3.396116 0.610604 1.645541 19 1 0 -2.525468 0.326460 3.107448 20 1 0 -2.098518 1.696562 2.084274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084246 0.000000 3 H 1.084561 1.736836 0.000000 4 C 1.551903 2.177947 2.150402 0.000000 5 H 2.208242 2.770878 3.025074 1.081483 0.000000 6 H 2.181489 2.349548 2.686530 1.084053 1.748013 7 H 2.195391 3.015153 2.333564 1.085458 1.762484 8 C 1.551207 2.158140 2.157927 2.612541 2.714142 9 H 2.170529 3.023439 2.673479 2.677941 2.550322 10 H 2.155733 2.653826 2.293780 3.463518 3.733255 11 C 2.627851 2.683789 3.472521 3.504094 3.269799 12 H 3.515947 3.673101 4.218084 4.423059 4.129506 13 H 2.838606 2.484901 3.609233 3.922099 3.873436 14 C 3.295658 3.321658 4.331078 3.520898 2.880491 15 H 4.331078 4.317423 5.337294 4.591132 3.886231 16 H 3.321658 3.645171 4.317423 3.177639 2.323818 17 C 3.520898 3.177639 4.591132 3.515579 2.986344 18 H 4.041755 3.832128 5.104993 3.601311 2.892500 19 H 4.413894 3.906955 5.452512 4.556702 4.070936 20 H 2.880491 2.323818 3.886231 2.986344 2.784302 6 7 8 9 10 6 H 0.000000 7 H 1.725091 0.000000 8 C 3.481720 3.155933 0.000000 9 H 3.710650 2.965317 1.085843 0.000000 10 H 4.297203 3.846484 1.086145 1.743239 0.000000 11 C 4.170609 4.308484 1.552164 2.166442 2.138125 12 H 5.182656 5.110703 2.138125 2.486127 2.355870 13 H 4.380956 4.814574 2.166442 3.055460 2.486127 14 C 4.041755 4.413894 2.627851 2.838606 3.515947 15 H 5.104993 5.452512 3.472521 3.609233 4.218084 16 H 3.832128 3.906955 2.683789 2.484901 3.673101 17 C 3.601311 4.556702 3.504094 3.922099 4.423059 18 H 3.571379 4.561944 4.170609 4.380956 5.182656 19 H 4.561944 5.614542 4.308484 4.814574 5.110703 20 H 2.892500 4.070936 3.269799 3.873436 4.129506 11 12 13 14 15 11 C 0.000000 12 H 1.086145 0.000000 13 H 1.085843 1.743239 0.000000 14 C 1.551207 2.155733 2.170529 0.000000 15 H 2.157927 2.293780 2.673479 1.084561 0.000000 16 H 2.158140 2.653826 3.023439 1.084246 1.736836 17 C 2.612541 3.463518 2.677941 1.551903 2.150402 18 H 3.481720 4.297203 3.710650 2.181489 2.686530 19 H 3.155933 3.846484 2.965317 2.195391 2.333564 20 H 2.714142 3.733255 2.550322 2.208242 3.025074 16 17 18 19 20 16 H 0.000000 17 C 2.177947 0.000000 18 H 2.349548 1.084053 0.000000 19 H 3.015153 1.085458 1.725091 0.000000 20 H 2.770878 1.081483 1.748013 1.762484 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257865 -1.627528 0.083186 2 1 0 1.262872 -1.314143 -0.176316 3 1 0 0.338268 -2.647121 0.444069 4 6 0 -0.642651 -1.636100 -1.180696 5 1 0 -1.194658 -0.714756 -1.307265 6 1 0 -0.043356 -1.785163 -2.071648 7 1 0 -1.343140 -2.465105 -1.163805 8 6 0 -0.257865 -0.731990 1.240026 9 1 0 -1.343696 -0.726939 1.238669 10 1 0 0.052069 -1.176784 2.181200 11 6 0 0.257865 0.731990 1.240026 12 1 0 -0.052069 1.176784 2.181200 13 1 0 1.343696 0.726939 1.238669 14 6 0 -0.257865 1.627528 0.083186 15 1 0 -0.338268 2.647121 0.444069 16 1 0 -1.262872 1.314143 -0.176316 17 6 0 0.642651 1.636100 -1.180696 18 1 0 0.043356 1.785163 -2.071648 19 1 0 1.343140 2.465105 -1.163805 20 1 0 1.194658 0.714756 -1.307265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1676795 2.4233044 1.7781829 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2474078814 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.054011061 A.U. after 11 cycles Convg = 0.4554D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232206 -0.000976613 0.000059370 2 1 -0.000455277 0.000097170 -0.000425984 3 1 0.000024323 0.000292103 0.000400701 4 6 -0.002899722 0.006222981 0.000577456 5 1 0.001382985 -0.000176444 0.000314629 6 1 -0.000956892 -0.000054634 0.002097293 7 1 0.002957002 -0.005399435 -0.000695624 8 6 -0.000579697 -0.000428118 0.000781879 9 1 0.000136331 -0.000181036 -0.000276247 10 1 -0.000076876 0.000032787 -0.000119220 11 6 -0.000094831 0.000716779 -0.000779682 12 1 -0.000076137 0.000032694 0.000119719 13 1 0.000226606 0.000025719 0.000275065 14 6 0.000866472 0.000506439 -0.000062949 15 1 -0.000196722 -0.000218326 -0.000400139 16 1 -0.000382274 0.000261255 0.000428712 17 6 -0.006506876 -0.002197475 -0.000546815 18 1 -0.000632670 0.000734879 -0.002092115 19 1 0.005951319 0.001587165 0.000666607 20 1 0.001080729 -0.000877890 -0.000322654 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506876 RMS 0.001790200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001386662 RMS 0.000375519 Search for a local minimum. Step number 13 out of a maximum of 120 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 12 13 DE= -5.66D-04 DEPred=-4.99D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 6.99D-01 DXNew= 4.0363D+00 2.0965D+00 Trust test= 1.13D+00 RLast= 6.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.00270 0.00444 0.00614 0.00994 Eigenvalues --- 0.01809 0.03179 0.03374 0.03704 0.04151 Eigenvalues --- 0.04401 0.04594 0.04698 0.05010 0.05405 Eigenvalues --- 0.06479 0.06538 0.06717 0.07889 0.08314 Eigenvalues --- 0.08609 0.08721 0.08770 0.08795 0.08802 Eigenvalues --- 0.09478 0.10714 0.12444 0.12508 0.12880 Eigenvalues --- 0.13741 0.14715 0.16933 0.17261 0.18838 Eigenvalues --- 0.26533 0.27647 0.27814 0.34758 0.36952 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37246 0.37331 Eigenvalues --- 0.39044 0.42931 0.48426 0.51080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.74480175D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40331 -0.88678 0.09110 0.39237 Iteration 1 RMS(Cart)= 0.01709233 RMS(Int)= 0.00502883 Iteration 2 RMS(Cart)= 0.00061251 RMS(Int)= 0.00422762 Iteration 3 RMS(Cart)= 0.00011353 RMS(Int)= 0.00422623 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00422623 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00422623 ClnCor: largest displacement from symmetrization is 5.11D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04893 -0.00031 -0.00038 -0.00055 -0.00093 2.04800 R2 2.04952 0.00004 0.00050 -0.00021 0.00028 2.04981 R3 2.93267 -0.00030 0.00194 -0.00350 -0.00395 2.92872 R4 2.93136 -0.00039 -0.00511 0.00286 -0.00170 2.92965 R5 2.04371 -0.00016 0.00536 -0.00383 0.00001 2.04372 R6 2.04856 0.00139 0.00128 0.00101 0.00228 2.05084 R7 2.05122 -0.00052 -0.00151 0.00018 -0.00133 2.04989 R8 5.64337 -0.00102 -0.11892 0.01415 -0.10251 5.54086 R9 5.64337 -0.00102 -0.11892 0.01415 -0.10251 5.54086 R10 2.05195 0.00029 0.00050 0.00044 0.00093 2.05288 R11 2.05252 -0.00008 0.00092 -0.00111 -0.00019 2.05233 R12 2.93317 -0.00104 -0.00434 0.00053 -0.00657 2.92660 R13 2.05252 -0.00008 0.00092 -0.00111 -0.00019 2.05233 R14 2.05195 0.00029 0.00050 0.00044 0.00093 2.05288 R15 2.93136 -0.00039 -0.00511 0.00286 -0.00170 2.92965 R16 2.04952 0.00004 0.00050 -0.00021 0.00028 2.04981 R17 2.04893 -0.00031 -0.00038 -0.00055 -0.00093 2.04800 R18 2.93267 -0.00030 0.00194 -0.00350 -0.00395 2.92872 R19 2.04856 0.00139 0.00128 0.00101 0.00228 2.05084 R20 2.05122 -0.00052 -0.00151 0.00018 -0.00133 2.04989 R21 2.04371 -0.00016 0.00536 -0.00383 0.00001 2.04372 A1 1.85735 -0.00008 -0.00053 -0.00080 -0.00124 1.85610 A2 1.92254 -0.00033 0.00085 -0.00661 -0.00699 1.91555 A3 1.89631 0.00034 0.00285 0.00031 0.00502 1.90133 A4 1.88474 0.00010 0.00001 0.00289 0.00375 1.88849 A5 1.89571 0.00006 -0.00076 0.00263 -0.00040 1.89532 A6 2.00163 -0.00009 -0.00239 0.00156 -0.00020 2.00143 A7 1.96794 0.00034 -0.00369 0.00208 -0.00363 1.96431 A8 1.92763 -0.00045 0.00204 -0.00364 -0.00206 1.92558 A9 1.94552 0.00003 0.00509 -0.00270 -0.00659 1.93893 A10 1.23785 -0.00014 0.01277 -0.00139 0.01131 1.24915 A11 1.87877 -0.00027 -0.00701 0.00188 -0.00140 1.87737 A12 1.89978 -0.00047 -0.00540 -0.00161 -0.00964 1.89014 A13 1.20084 0.00055 0.00326 0.00205 -0.00077 1.20008 A14 1.83852 0.00085 0.00856 0.00429 0.02509 1.86361 A15 1.30082 -0.00082 -0.02417 -0.00013 -0.01920 1.28162 A16 3.09494 0.00011 -0.01826 0.00264 -0.00896 3.08598 A17 1.93013 -0.00057 -0.00160 -0.00235 0.00274 1.93287 A18 1.91157 -0.00004 -0.00131 0.00216 0.00124 1.91281 A19 1.89119 0.00010 0.00219 -0.00300 -0.00347 1.88772 A20 2.01978 -0.00009 -0.00077 -0.00082 0.00221 2.02199 A21 1.86328 -0.00009 -0.00198 0.00048 -0.00094 1.86235 A22 1.90485 0.00017 0.00000 0.00142 -0.00080 1.90405 A23 1.86653 -0.00006 0.00183 -0.00026 0.00147 1.86800 A24 1.86653 -0.00006 0.00183 -0.00026 0.00147 1.86800 A25 1.90485 0.00017 0.00000 0.00142 -0.00080 1.90405 A26 2.01978 -0.00009 -0.00077 -0.00082 0.00221 2.02199 A27 1.86328 -0.00009 -0.00198 0.00048 -0.00094 1.86235 A28 1.89119 0.00010 0.00219 -0.00300 -0.00347 1.88772 A29 1.91157 -0.00004 -0.00131 0.00216 0.00124 1.91281 A30 1.89571 0.00006 -0.00076 0.00263 -0.00040 1.89532 A31 1.89631 0.00034 0.00285 0.00031 0.00502 1.90133 A32 2.00163 -0.00009 -0.00239 0.00156 -0.00020 2.00143 A33 1.85735 -0.00008 -0.00053 -0.00080 -0.00124 1.85610 A34 1.88474 0.00010 0.00001 0.00289 0.00375 1.88849 A35 1.92254 -0.00033 0.00085 -0.00661 -0.00699 1.91555 A36 1.23785 -0.00014 0.01277 -0.00139 0.01131 1.24915 A37 1.30082 -0.00082 -0.02417 -0.00013 -0.01920 1.28162 A38 3.09494 0.00011 -0.01826 0.00264 -0.00896 3.08598 A39 1.20084 0.00055 0.00326 0.00205 -0.00077 1.20008 A40 1.92763 -0.00045 0.00204 -0.00364 -0.00206 1.92558 A41 1.94552 0.00003 0.00509 -0.00270 -0.00659 1.93893 A42 1.96794 0.00034 -0.00369 0.00208 -0.00363 1.96431 A43 1.83852 0.00085 0.00856 0.00429 0.02509 1.86361 A44 1.87877 -0.00027 -0.00701 0.00188 -0.00140 1.87737 A45 1.89978 -0.00047 -0.00540 -0.00161 -0.00964 1.89014 A46 1.93013 -0.00057 -0.00160 -0.00235 0.00274 1.93287 D1 -1.64665 -0.00015 -0.02125 0.00529 -0.01833 -1.66498 D2 0.45605 -0.00059 -0.03121 0.00654 -0.02400 0.43204 D3 2.49360 0.00020 -0.01544 0.00790 0.00172 2.49531 D4 -0.67014 0.00023 -0.00944 0.00546 -0.00857 -0.67872 D5 2.61491 0.00007 -0.02107 0.00818 -0.01519 2.59971 D6 -1.56558 -0.00037 -0.03103 0.00942 -0.02087 -1.58645 D7 0.47197 0.00042 -0.01526 0.01079 0.00485 0.47682 D8 -2.69177 0.00044 -0.00926 0.00834 -0.00544 -2.69721 D9 0.49887 -0.00002 -0.01853 0.00166 -0.01732 0.48155 D10 2.60157 -0.00046 -0.02849 0.00291 -0.02299 2.57858 D11 -1.64407 0.00033 -0.01272 0.00427 0.00273 -1.64134 D12 1.47538 0.00036 -0.00672 0.00182 -0.00756 1.46781 D13 2.72989 -0.00017 0.02191 -0.00598 0.01712 2.74701 D14 -1.52691 -0.00024 0.02007 -0.00590 0.01475 -1.51216 D15 0.56832 -0.00030 0.02355 -0.00903 0.01551 0.58383 D16 -1.53970 -0.00005 0.02240 -0.00536 0.01812 -1.52158 D17 0.48670 -0.00012 0.02056 -0.00529 0.01575 0.50244 D18 2.58192 -0.00018 0.02404 -0.00841 0.01651 2.59843 D19 0.57032 0.00006 0.02025 0.00133 0.02253 0.59285 D20 2.59671 -0.00001 0.01841 0.00141 0.02015 2.61686 D21 -1.59125 -0.00007 0.02189 -0.00172 0.02091 -1.57033 D22 0.90699 -0.00008 0.02889 -0.00281 0.02468 0.93167 D23 -1.22349 0.00046 0.03324 -0.00086 0.03053 -1.19296 D24 3.07529 -0.00015 0.02942 -0.00603 0.00677 3.08206 D25 -0.09005 -0.00007 0.00842 -0.00100 0.00788 -0.08216 D26 -1.93010 0.00001 -0.01267 0.00173 -0.01448 -1.94458 D27 0.25094 0.00016 -0.02618 0.00396 -0.02655 0.22439 D28 2.28254 0.00003 -0.01679 0.00523 -0.01671 2.26583 D29 0.75372 -0.00049 -0.05477 -0.08103 -0.13241 0.62131 D30 -1.93010 0.00001 -0.01267 0.00173 -0.01448 -1.94458 D31 2.28254 0.00003 -0.01679 0.00523 -0.01671 2.26583 D32 0.75372 -0.00049 -0.05477 -0.08103 -0.13241 0.62131 D33 0.25094 0.00016 -0.02618 0.00396 -0.02655 0.22439 D34 -2.98341 -0.00010 -0.00098 -0.00840 -0.00741 -2.99081 D35 -0.97387 -0.00015 -0.00231 -0.00726 -0.00813 -0.98200 D36 1.19120 -0.00013 -0.00462 -0.00383 -0.00547 1.18573 D37 1.13471 -0.00012 0.00133 -0.01183 -0.01006 1.12465 D38 -3.13895 -0.00017 0.00000 -0.01069 -0.01078 3.13346 D39 -0.97387 -0.00015 -0.00231 -0.00726 -0.00813 -0.98200 D40 -0.87482 -0.00008 0.00266 -0.01296 -0.00934 -0.88416 D41 1.13471 -0.00012 0.00133 -0.01183 -0.01006 1.12465 D42 -2.98341 -0.00010 -0.00098 -0.00840 -0.00741 -2.99081 D43 2.58192 -0.00018 0.02404 -0.00841 0.01651 2.59843 D44 0.56832 -0.00030 0.02355 -0.00903 0.01551 0.58383 D45 -1.59125 -0.00007 0.02189 -0.00172 0.02091 -1.57033 D46 0.48670 -0.00012 0.02056 -0.00529 0.01575 0.50244 D47 -1.52691 -0.00024 0.02007 -0.00590 0.01475 -1.51216 D48 2.59671 -0.00001 0.01841 0.00141 0.02015 2.61686 D49 -1.53970 -0.00005 0.02240 -0.00536 0.01812 -1.52158 D50 2.72989 -0.00017 0.02191 -0.00598 0.01712 2.74701 D51 0.57032 0.00006 0.02025 0.00133 0.02253 0.59285 D52 1.47538 0.00036 -0.00672 0.00182 -0.00756 1.46781 D53 2.60157 -0.00046 -0.02849 0.00291 -0.02299 2.57858 D54 -1.64407 0.00033 -0.01272 0.00427 0.00273 -1.64134 D55 0.49887 -0.00002 -0.01853 0.00166 -0.01732 0.48155 D56 -2.69177 0.00044 -0.00926 0.00834 -0.00544 -2.69721 D57 -1.56558 -0.00037 -0.03103 0.00942 -0.02087 -1.58645 D58 0.47197 0.00042 -0.01526 0.01079 0.00485 0.47682 D59 2.61491 0.00007 -0.02107 0.00818 -0.01519 2.59971 D60 -0.67014 0.00023 -0.00944 0.00546 -0.00857 -0.67872 D61 0.45605 -0.00059 -0.03121 0.00654 -0.02400 0.43204 D62 2.49360 0.00020 -0.01544 0.00790 0.00172 2.49531 D63 -1.64665 -0.00015 -0.02125 0.00529 -0.01833 -1.66498 D64 -0.09005 -0.00007 0.00842 -0.00100 0.00788 -0.08216 D65 0.90699 -0.00008 0.02889 -0.00281 0.02468 0.93167 D66 -1.22349 0.00046 0.03324 -0.00086 0.03053 -1.19296 D67 3.07529 -0.00015 0.02942 -0.00603 0.00677 3.08206 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.081683 0.001800 NO RMS Displacement 0.016917 0.001200 NO Predicted change in Energy=-4.165536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222115 2.560164 0.078931 2 1 0 -0.353512 2.896276 1.100836 3 1 0 0.464008 3.259506 -0.386637 4 6 0 -1.574299 2.634133 -0.674754 5 1 0 -2.101475 1.689829 -0.674342 6 1 0 -2.223163 3.371687 -0.213476 7 1 0 -1.430844 2.943625 -1.704476 8 6 0 0.435781 1.156433 0.091619 9 1 0 0.217751 0.643434 -0.840810 10 1 0 1.513115 1.287912 0.131071 11 6 0 0.047111 0.239184 1.277381 12 1 0 0.695581 -0.630844 1.232308 13 1 0 0.272820 0.748897 2.209785 14 6 0 -1.422494 -0.254093 1.296999 15 1 0 -1.452132 -1.234375 1.760429 16 1 0 -1.761982 -0.388692 0.276628 17 6 0 -2.405410 0.671232 2.058290 18 1 0 -3.389477 0.632483 1.602331 19 1 0 -2.524585 0.351349 3.087933 20 1 0 -2.086268 1.704562 2.058556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083756 0.000000 3 H 1.084711 1.735757 0.000000 4 C 1.549811 2.170659 2.151464 0.000000 5 H 2.203837 2.768058 3.021317 1.081491 0.000000 6 H 2.179052 2.334315 2.695080 1.085260 1.748099 7 H 2.188289 3.005438 2.329580 1.084754 1.755826 8 C 1.550305 2.160683 2.156952 2.609855 2.703493 9 H 2.171004 3.028469 2.666598 2.683636 2.549797 10 H 2.152294 2.647938 2.292560 3.463206 3.724982 11 C 2.625969 2.692917 3.473486 3.489353 3.244999 12 H 3.514964 3.682180 4.220122 4.410137 4.104188 13 H 2.840104 2.496657 3.616783 3.909800 3.852379 14 C 3.293121 3.332571 4.328845 3.500387 2.850621 15 H 4.328845 4.324847 5.336333 4.572788 3.860146 16 H 3.332571 3.667986 4.324847 3.174559 2.310812 17 C 3.500387 3.174559 4.572788 3.466014 2.932098 18 H 4.008601 3.820123 5.070167 3.533637 2.821378 19 H 4.385696 3.890857 5.427864 4.502439 4.015628 20 H 2.850621 2.310812 3.860146 2.932098 2.732980 6 7 8 9 10 6 H 0.000000 7 H 1.741863 0.000000 8 C 3.474250 3.147110 0.000000 9 H 3.714159 2.958828 1.086338 0.000000 10 H 4.291924 3.844154 1.086044 1.742950 0.000000 11 C 4.146007 4.288336 1.548690 2.163162 2.136124 12 H 5.160388 5.091484 2.136124 2.479904 2.358539 13 H 4.356737 4.800078 2.163162 3.052915 2.479904 14 C 4.008601 4.385696 2.625969 2.840104 3.514964 15 H 5.070167 5.427864 3.473486 3.616783 4.220122 16 H 3.820123 3.890857 2.692917 2.496657 3.682180 17 C 3.533637 4.502439 3.489353 3.909800 4.410137 18 H 3.487217 4.484707 4.146007 4.356737 5.160388 19 H 4.484707 5.557279 4.288336 4.800078 5.091484 20 H 2.821378 4.015628 3.244999 3.852379 4.104188 11 12 13 14 15 11 C 0.000000 12 H 1.086044 0.000000 13 H 1.086338 1.742950 0.000000 14 C 1.550305 2.152294 2.171004 0.000000 15 H 2.156952 2.292560 2.666598 1.084711 0.000000 16 H 2.160683 2.647938 3.028469 1.083756 1.735757 17 C 2.609855 3.463206 2.683636 1.549811 2.151464 18 H 3.474250 4.291924 3.714159 2.179052 2.695080 19 H 3.147110 3.844154 2.958828 2.188289 2.329580 20 H 2.703493 3.724982 2.549797 2.203837 3.021317 16 17 18 19 20 16 H 0.000000 17 C 2.170659 0.000000 18 H 2.334315 1.085260 0.000000 19 H 3.005438 1.084754 1.741863 0.000000 20 H 2.768058 1.081491 1.748099 1.755826 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256065 -1.626528 0.084701 2 1 0 1.265699 -1.327229 -0.171396 3 1 0 0.321930 -2.648674 0.441739 4 6 0 -0.632143 -1.613601 -1.185273 5 1 0 -1.180474 -0.688315 -1.298415 6 1 0 -0.022046 -1.743469 -2.073364 7 1 0 -1.344081 -2.431930 -1.172069 8 6 0 -0.256065 -0.730781 1.241770 9 1 0 -1.342387 -0.726684 1.245947 10 1 0 0.058034 -1.177841 2.180371 11 6 0 0.256065 0.730781 1.241770 12 1 0 -0.058034 1.177841 2.180371 13 1 0 1.342387 0.726684 1.245947 14 6 0 -0.256065 1.626528 0.084701 15 1 0 -0.321930 2.648674 0.441739 16 1 0 -1.265699 1.327229 -0.171396 17 6 0 0.632143 1.613601 -1.185273 18 1 0 0.022046 1.743469 -2.073364 19 1 0 1.344081 2.431930 -1.172069 20 1 0 1.180474 0.688315 -1.298415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1611788 2.4578138 1.7928175 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.7950050825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.054317217 A.U. after 8 cycles Convg = 0.7273D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350836 -0.000710511 0.000784799 2 1 0.000457441 -0.000360451 0.000345485 3 1 -0.000197491 0.000220108 0.000201304 4 6 -0.002912982 0.004097474 0.000369901 5 1 0.001125816 -0.000142379 0.000764264 6 1 -0.000258123 0.000030645 -0.000497719 7 1 0.001434697 -0.003022875 -0.000447856 8 6 -0.000011157 0.000214693 -0.000408870 9 1 0.000024220 0.000265706 -0.000199532 10 1 0.000127093 -0.000271070 -0.000041043 11 6 -0.000160761 -0.000141121 0.000409430 12 1 0.000284064 0.000095117 0.000039704 13 1 -0.000174391 -0.000201441 0.000200022 14 6 0.000751883 0.000238608 -0.000788391 15 1 -0.000296684 -0.000008628 -0.000199694 16 1 0.000574669 -0.000081235 -0.000348847 17 6 -0.004977294 -0.000720871 -0.000344200 18 1 -0.000197637 0.000164396 0.000499203 19 1 0.003179740 0.001048150 0.000432826 20 1 0.000876060 -0.000714314 -0.000770785 ------------------------------------------------------------------- Cartesian Forces: Max 0.004977294 RMS 0.001172482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001130810 RMS 0.000245222 Search for a local minimum. Step number 14 out of a maximum of 120 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 13 14 DE= -3.06D-04 DEPred=-4.17D-05 R= 7.35D+00 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 4.0363D+00 8.3035D-01 Trust test= 7.35D+00 RLast= 2.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00132 0.00284 0.00307 0.00513 0.00992 Eigenvalues --- 0.01797 0.03091 0.03173 0.03520 0.04226 Eigenvalues --- 0.04397 0.04601 0.04683 0.05002 0.05405 Eigenvalues --- 0.06287 0.06447 0.06951 0.07725 0.08259 Eigenvalues --- 0.08485 0.08720 0.08793 0.08822 0.09041 Eigenvalues --- 0.09453 0.10796 0.12358 0.12522 0.12605 Eigenvalues --- 0.13753 0.14735 0.16845 0.17975 0.18875 Eigenvalues --- 0.26164 0.27759 0.27822 0.34761 0.36715 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37320 0.37346 Eigenvalues --- 0.38507 0.44316 0.48547 0.51058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.07881662D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73400 0.82608 -1.07033 0.20466 0.30560 Iteration 1 RMS(Cart)= 0.00829504 RMS(Int)= 0.00307425 Iteration 2 RMS(Cart)= 0.00042346 RMS(Int)= 0.00304748 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00304746 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00304746 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04800 0.00016 -0.00033 0.00020 -0.00012 2.04788 R2 2.04981 -0.00007 0.00046 -0.00042 0.00003 2.04984 R3 2.92872 0.00113 0.00313 -0.00126 0.00021 2.92893 R4 2.92965 -0.00024 -0.00433 0.00263 -0.00148 2.92817 R5 2.04372 -0.00007 0.00478 -0.00322 0.00062 2.04434 R6 2.05084 -0.00004 0.00082 -0.00055 0.00026 2.05111 R7 2.04989 -0.00025 -0.00102 0.00032 -0.00070 2.04919 R8 5.54086 -0.00041 -0.04004 0.00936 -0.02898 5.51188 R9 5.54086 -0.00041 -0.04004 0.00936 -0.02898 5.51188 R10 2.05288 0.00004 0.00010 0.00029 0.00039 2.05327 R11 2.05233 0.00009 0.00109 -0.00096 0.00013 2.05246 R12 2.92660 -0.00001 -0.00245 0.00294 -0.00169 2.92491 R13 2.05233 0.00009 0.00109 -0.00096 0.00013 2.05246 R14 2.05288 0.00004 0.00010 0.00029 0.00039 2.05327 R15 2.92965 -0.00024 -0.00433 0.00263 -0.00148 2.92817 R16 2.04981 -0.00007 0.00046 -0.00042 0.00003 2.04984 R17 2.04800 0.00016 -0.00033 0.00020 -0.00012 2.04788 R18 2.92872 0.00113 0.00313 -0.00126 0.00021 2.92893 R19 2.05084 -0.00004 0.00082 -0.00055 0.00026 2.05111 R20 2.04989 -0.00025 -0.00102 0.00032 -0.00070 2.04919 R21 2.04372 -0.00007 0.00478 -0.00322 0.00062 2.04434 A1 1.85610 -0.00006 0.00013 -0.00115 -0.00093 1.85518 A2 1.91555 0.00033 0.00363 -0.00118 0.00152 1.91708 A3 1.90133 -0.00018 0.00203 -0.00284 0.00047 1.90180 A4 1.88849 -0.00008 -0.00194 0.00116 -0.00026 1.88823 A5 1.89532 -0.00009 -0.00099 0.00289 0.00021 1.89553 A6 2.00143 0.00007 -0.00277 0.00105 -0.00104 2.00039 A7 1.96431 -0.00021 -0.00132 -0.00002 -0.00255 1.96176 A8 1.92558 0.00038 0.00179 0.00057 0.00173 1.92730 A9 1.93893 0.00031 0.00681 -0.00032 -0.00109 1.93783 A10 1.24915 -0.00008 -0.00306 -0.00088 -0.00433 1.24482 A11 1.87737 -0.00016 -0.00542 0.00161 -0.00101 1.87636 A12 1.89014 -0.00023 -0.00008 -0.00324 -0.00417 1.88597 A13 1.20008 -0.00005 0.00707 0.00056 0.00369 1.20377 A14 1.86361 -0.00011 -0.00283 0.00150 0.00752 1.87112 A15 1.28162 0.00012 -0.00743 0.00262 -0.00136 1.28026 A16 3.08598 -0.00029 -0.00349 -0.00124 0.00174 3.08772 A17 1.93287 0.00005 -0.00634 -0.00066 -0.00270 1.93017 A18 1.91281 -0.00005 -0.00226 0.00040 -0.00155 1.91126 A19 1.88772 0.00013 0.00385 -0.00057 0.00142 1.88914 A20 2.02199 -0.00018 -0.00051 -0.00295 -0.00088 2.02112 A21 1.86235 -0.00009 -0.00169 0.00054 -0.00077 1.86158 A22 1.90405 0.00023 -0.00071 0.00356 0.00135 1.90540 A23 1.86800 -0.00003 0.00135 -0.00082 0.00047 1.86846 A24 1.86800 -0.00003 0.00135 -0.00082 0.00047 1.86846 A25 1.90405 0.00023 -0.00071 0.00356 0.00135 1.90540 A26 2.02199 -0.00018 -0.00051 -0.00295 -0.00088 2.02112 A27 1.86235 -0.00009 -0.00169 0.00054 -0.00077 1.86158 A28 1.88772 0.00013 0.00385 -0.00057 0.00142 1.88914 A29 1.91281 -0.00005 -0.00226 0.00040 -0.00155 1.91126 A30 1.89532 -0.00009 -0.00099 0.00289 0.00021 1.89553 A31 1.90133 -0.00018 0.00203 -0.00284 0.00047 1.90180 A32 2.00143 0.00007 -0.00277 0.00105 -0.00104 2.00039 A33 1.85610 -0.00006 0.00013 -0.00115 -0.00093 1.85518 A34 1.88849 -0.00008 -0.00194 0.00116 -0.00026 1.88823 A35 1.91555 0.00033 0.00363 -0.00118 0.00152 1.91708 A36 1.24915 -0.00008 -0.00306 -0.00088 -0.00433 1.24482 A37 1.28162 0.00012 -0.00743 0.00262 -0.00136 1.28026 A38 3.08598 -0.00029 -0.00349 -0.00124 0.00174 3.08772 A39 1.20008 -0.00005 0.00707 0.00056 0.00369 1.20377 A40 1.92558 0.00038 0.00179 0.00057 0.00173 1.92730 A41 1.93893 0.00031 0.00681 -0.00032 -0.00109 1.93783 A42 1.96431 -0.00021 -0.00132 -0.00002 -0.00255 1.96176 A43 1.86361 -0.00011 -0.00283 0.00150 0.00752 1.87112 A44 1.87737 -0.00016 -0.00542 0.00161 -0.00101 1.87636 A45 1.89014 -0.00023 -0.00008 -0.00324 -0.00417 1.88597 A46 1.93287 0.00005 -0.00634 -0.00066 -0.00270 1.93017 D1 -1.66498 0.00022 -0.00165 0.00567 0.00234 -1.66265 D2 0.43204 0.00013 -0.00816 0.00810 0.00054 0.43258 D3 2.49531 0.00044 -0.00572 0.01012 0.01030 2.50562 D4 -0.67872 0.00024 0.00265 0.00577 0.00567 -0.67305 D5 2.59971 0.00016 -0.00265 0.00703 0.00277 2.60248 D6 -1.58645 0.00007 -0.00916 0.00946 0.00097 -1.58547 D7 0.47682 0.00037 -0.00672 0.01148 0.01074 0.48756 D8 -2.69721 0.00018 0.00165 0.00713 0.00610 -2.69111 D9 0.48155 0.00029 0.00189 0.00177 0.00338 0.48493 D10 2.57858 0.00020 -0.00463 0.00419 0.00159 2.58016 D11 -1.64134 0.00051 -0.00219 0.00622 0.01135 -1.62999 D12 1.46781 0.00031 0.00618 0.00187 0.00671 1.47453 D13 2.74701 0.00033 0.00983 -0.00458 0.00610 2.75311 D14 -1.51216 0.00027 0.00873 -0.00404 0.00513 -1.50702 D15 0.58383 0.00021 0.01298 -0.00747 0.00622 0.59005 D16 -1.52158 0.00011 0.01053 -0.00591 0.00536 -1.51621 D17 0.50244 0.00005 0.00943 -0.00537 0.00440 0.50684 D18 2.59843 -0.00001 0.01369 -0.00880 0.00549 2.60391 D19 0.59285 -0.00001 0.00544 -0.00158 0.00448 0.59733 D20 2.61686 -0.00008 0.00434 -0.00103 0.00352 2.62038 D21 -1.57033 -0.00014 0.00860 -0.00446 0.00461 -1.56573 D22 0.93167 0.00003 0.00573 -0.00104 0.00357 0.93524 D23 -1.19296 -0.00020 0.00785 -0.00284 0.00370 -1.18926 D24 3.08206 0.00013 0.01387 -0.00378 -0.00245 3.07961 D25 -0.08216 0.00002 0.00461 -0.00033 0.00467 -0.07749 D26 -1.94458 0.00010 -0.01029 0.00144 -0.01143 -1.95602 D27 0.22439 -0.00008 -0.01255 0.00165 -0.01411 0.21028 D28 2.26583 -0.00032 -0.01393 0.00173 -0.01649 2.24934 D29 0.62131 -0.00033 -0.06469 -0.07115 -0.13357 0.48774 D30 -1.94458 0.00010 -0.01029 0.00144 -0.01143 -1.95602 D31 2.26583 -0.00032 -0.01393 0.00173 -0.01649 2.24934 D32 0.62131 -0.00033 -0.06469 -0.07115 -0.13357 0.48774 D33 0.22439 -0.00008 -0.01255 0.00165 -0.01411 0.21028 D34 -2.99081 0.00014 -0.01054 -0.00146 -0.01062 -3.00143 D35 -0.98200 0.00013 -0.01215 0.00053 -0.01060 -0.99260 D36 1.18573 0.00011 -0.01610 0.00179 -0.01223 1.17350 D37 1.12465 0.00016 -0.00659 -0.00271 -0.00900 1.11565 D38 3.13346 0.00016 -0.00820 -0.00073 -0.00898 3.12448 D39 -0.98200 0.00013 -0.01215 0.00053 -0.01060 -0.99260 D40 -0.88416 0.00017 -0.00498 -0.00470 -0.00901 -0.89318 D41 1.12465 0.00016 -0.00659 -0.00271 -0.00900 1.11565 D42 -2.99081 0.00014 -0.01054 -0.00146 -0.01062 -3.00143 D43 2.59843 -0.00001 0.01369 -0.00880 0.00549 2.60391 D44 0.58383 0.00021 0.01298 -0.00747 0.00622 0.59005 D45 -1.57033 -0.00014 0.00860 -0.00446 0.00461 -1.56573 D46 0.50244 0.00005 0.00943 -0.00537 0.00440 0.50684 D47 -1.51216 0.00027 0.00873 -0.00404 0.00513 -1.50702 D48 2.61686 -0.00008 0.00434 -0.00103 0.00352 2.62038 D49 -1.52158 0.00011 0.01053 -0.00591 0.00536 -1.51621 D50 2.74701 0.00033 0.00983 -0.00458 0.00610 2.75311 D51 0.59285 -0.00001 0.00544 -0.00158 0.00448 0.59733 D52 1.46781 0.00031 0.00618 0.00187 0.00671 1.47453 D53 2.57858 0.00020 -0.00463 0.00419 0.00159 2.58016 D54 -1.64134 0.00051 -0.00219 0.00622 0.01135 -1.62999 D55 0.48155 0.00029 0.00189 0.00177 0.00338 0.48493 D56 -2.69721 0.00018 0.00165 0.00713 0.00610 -2.69111 D57 -1.58645 0.00007 -0.00916 0.00946 0.00097 -1.58547 D58 0.47682 0.00037 -0.00672 0.01148 0.01074 0.48756 D59 2.59971 0.00016 -0.00265 0.00703 0.00277 2.60248 D60 -0.67872 0.00024 0.00265 0.00577 0.00567 -0.67305 D61 0.43204 0.00013 -0.00816 0.00810 0.00054 0.43258 D62 2.49531 0.00044 -0.00572 0.01012 0.01030 2.50562 D63 -1.66498 0.00022 -0.00165 0.00567 0.00234 -1.66265 D64 -0.08216 0.00002 0.00461 -0.00033 0.00467 -0.07749 D65 0.93167 0.00003 0.00573 -0.00104 0.00357 0.93524 D66 -1.19296 -0.00020 0.00785 -0.00284 0.00370 -1.18926 D67 3.08206 0.00013 0.01387 -0.00378 -0.00245 3.07961 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.031290 0.001800 NO RMS Displacement 0.008418 0.001200 NO Predicted change in Energy=-1.191934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226320 2.558391 0.084622 2 1 0 -0.359555 2.892457 1.106890 3 1 0 0.456382 3.262345 -0.379064 4 6 0 -1.577791 2.625758 -0.671186 5 1 0 -2.098990 1.677773 -0.669128 6 1 0 -2.232601 3.359390 -0.211730 7 1 0 -1.432204 2.927068 -1.702645 8 6 0 0.438355 1.158706 0.094820 9 1 0 0.227120 0.649907 -0.841707 10 1 0 1.515072 1.294005 0.139727 11 6 0 0.047227 0.235760 1.274171 12 1 0 0.692476 -0.636445 1.223655 13 1 0 0.274610 0.737648 2.210646 14 6 0 -1.424146 -0.249814 1.291327 15 1 0 -1.459492 -1.230800 1.752904 16 1 0 -1.763425 -0.381670 0.270598 17 6 0 -2.401782 0.679549 2.054722 18 1 0 -3.387107 0.647804 1.600608 19 1 0 -2.513556 0.363769 3.086070 20 1 0 -2.075860 1.711101 2.053300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083690 0.000000 3 H 1.084729 1.735116 0.000000 4 C 1.549922 2.171815 2.151381 0.000000 5 H 2.202390 2.766827 3.020750 1.081817 0.000000 6 H 2.180502 2.337753 2.695932 1.085400 1.747827 7 H 2.187327 3.007533 2.330458 1.084384 1.753139 8 C 1.549521 2.160287 2.156429 2.608419 2.700217 9 H 2.169332 3.028241 2.662974 2.681560 2.548937 10 H 2.152708 2.646635 2.294413 3.463661 3.723301 11 C 2.623827 2.692859 3.472867 3.483846 3.234511 12 H 3.514052 3.684230 4.221967 4.403011 4.090296 13 H 2.843591 2.502727 3.621288 3.911688 3.848495 14 C 3.282825 3.322836 4.319936 3.484821 2.830970 15 H 4.319936 4.316069 5.329560 4.556671 3.838619 16 H 3.322836 3.659255 4.316069 3.156904 2.288449 17 C 3.484821 3.156904 4.556671 3.449241 2.916761 18 H 3.992384 3.801092 5.052458 3.513826 2.805670 19 H 4.365376 3.866671 5.406424 4.484331 3.999998 20 H 2.830970 2.288449 3.838619 2.916761 2.722730 6 7 8 9 10 6 H 0.000000 7 H 1.746529 0.000000 8 C 3.474333 3.139582 0.000000 9 H 3.713273 2.946189 1.086545 0.000000 10 H 4.293529 3.840269 1.086113 1.742669 0.000000 11 C 4.142774 4.277065 1.547798 2.163520 2.135747 12 H 5.155881 5.077019 2.135747 2.477293 2.361821 13 H 4.362057 4.797980 2.163520 3.053983 2.477293 14 C 3.992384 4.365376 2.623827 2.843591 3.514052 15 H 5.052458 5.406424 3.472867 3.621288 4.221967 16 H 3.801092 3.866671 2.692859 2.502727 3.684230 17 C 3.513826 4.484331 3.483846 3.911688 4.403011 18 H 3.459791 4.464097 4.142774 4.362057 5.155881 19 H 4.464097 5.538195 4.277065 4.797980 5.077019 20 H 2.805670 3.999998 3.234511 3.848495 4.090296 11 12 13 14 15 11 C 0.000000 12 H 1.086113 0.000000 13 H 1.086545 1.742669 0.000000 14 C 1.549521 2.152708 2.169332 0.000000 15 H 2.156429 2.294413 2.662974 1.084729 0.000000 16 H 2.160287 2.646635 3.028241 1.083690 1.735116 17 C 2.608419 3.463661 2.681560 1.549922 2.151381 18 H 3.474333 4.293529 3.713273 2.180502 2.695932 19 H 3.139582 3.840269 2.946189 2.187327 2.330458 20 H 2.700217 3.723301 2.548937 2.202390 3.020750 16 17 18 19 20 16 H 0.000000 17 C 2.171815 0.000000 18 H 2.337753 1.085400 0.000000 19 H 3.007533 1.084384 1.746529 0.000000 20 H 2.766827 1.081817 1.747827 1.753139 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254074 -1.621629 0.081845 2 1 0 1.263654 -1.323146 -0.175137 3 1 0 0.319735 -2.645529 0.433918 4 6 0 -0.638845 -1.601934 -1.184870 5 1 0 -1.183290 -0.673157 -1.291074 6 1 0 -0.033763 -1.729566 -2.076878 7 1 0 -1.358278 -2.413085 -1.166480 8 6 0 -0.254074 -0.731004 1.243563 9 1 0 -1.340583 -0.731123 1.252345 10 1 0 0.064944 -1.179123 2.180076 11 6 0 0.254074 0.731004 1.243563 12 1 0 -0.064944 1.179123 2.180076 13 1 0 1.340583 0.731123 1.252345 14 6 0 -0.254074 1.621629 0.081845 15 1 0 -0.319735 2.645529 0.433918 16 1 0 -1.263654 1.323146 -0.175137 17 6 0 0.638845 1.601934 -1.184870 18 1 0 0.033763 1.729566 -2.076878 19 1 0 1.358278 2.413085 -1.166480 20 1 0 1.183290 0.673157 -1.291074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1550996 2.4747500 1.8022338 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.0647017869 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.054451027 A.U. after 7 cycles Convg = 0.9930D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489949 -0.000084288 0.000704735 2 1 0.000333805 -0.000349950 0.000330477 3 1 -0.000168398 0.000222202 0.000141057 4 6 -0.002911146 0.002744356 0.000650071 5 1 0.001091707 0.000137125 0.000914962 6 1 0.000060899 0.000242500 -0.001033761 7 1 0.001236863 -0.002178686 -0.000417397 8 6 0.000191938 0.000243518 -0.000723019 9 1 -0.000008108 0.000123299 0.000004712 10 1 0.000084917 -0.000163946 -0.000014448 11 6 -0.000039665 -0.000308682 0.000722523 12 1 0.000177306 0.000051729 0.000013594 13 1 -0.000094818 -0.000079252 -0.000004377 14 6 0.000395357 -0.000294575 -0.000707619 15 1 -0.000277781 -0.000031263 -0.000139604 16 1 0.000481795 0.000000917 -0.000333133 17 6 -0.003998723 0.000212687 -0.000627563 18 1 -0.000127688 -0.000213919 0.001033978 19 1 0.002432300 0.000608486 0.000405445 20 1 0.000649487 -0.000882261 -0.000920634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998723 RMS 0.000964565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001058810 RMS 0.000237697 Search for a local minimum. Step number 15 out of a maximum of 120 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 13 14 15 DE= -1.34D-04 DEPred=-1.19D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 4.0363D+00 6.1000D-01 Trust test= 1.12D+00 RLast= 2.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00279 0.00364 0.00514 0.00996 Eigenvalues --- 0.01807 0.02865 0.03176 0.03516 0.04273 Eigenvalues --- 0.04409 0.04602 0.04688 0.05040 0.05405 Eigenvalues --- 0.06303 0.06413 0.07058 0.07544 0.08178 Eigenvalues --- 0.08478 0.08713 0.08785 0.08834 0.09037 Eigenvalues --- 0.09452 0.10367 0.12262 0.12263 0.12521 Eigenvalues --- 0.14697 0.14751 0.16845 0.18906 0.18933 Eigenvalues --- 0.26824 0.27727 0.27810 0.34801 0.36698 Eigenvalues --- 0.37148 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37324 0.37345 Eigenvalues --- 0.38476 0.44696 0.48777 0.51051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.60862052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90843 -1.11380 0.65085 -0.98359 0.53812 Iteration 1 RMS(Cart)= 0.01213675 RMS(Int)= 0.00471430 Iteration 2 RMS(Cart)= 0.00068397 RMS(Int)= 0.00134374 Iteration 3 RMS(Cart)= 0.00005415 RMS(Int)= 0.00134276 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00134276 ClnCor: largest displacement from symmetrization is 5.80D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04788 0.00016 -0.00032 0.00015 -0.00017 2.04771 R2 2.04984 -0.00002 0.00022 -0.00014 0.00008 2.04992 R3 2.92893 0.00106 0.00183 -0.00100 0.00015 2.92908 R4 2.92817 0.00009 -0.00298 0.00252 -0.00050 2.92767 R5 2.04434 -0.00017 0.00333 -0.00240 0.00064 2.04498 R6 2.05111 -0.00031 0.00071 -0.00102 -0.00031 2.05080 R7 2.04919 -0.00004 -0.00109 0.00063 -0.00046 2.04873 R8 5.51188 -0.00025 -0.01978 -0.00535 -0.02434 5.48753 R9 5.51188 -0.00025 -0.01978 -0.00535 -0.02434 5.48753 R10 2.05327 -0.00006 -0.00002 0.00023 0.00021 2.05348 R11 2.05246 0.00006 0.00076 -0.00091 -0.00015 2.05231 R12 2.92491 0.00032 -0.00161 0.00239 -0.00031 2.92460 R13 2.05246 0.00006 0.00076 -0.00091 -0.00015 2.05231 R14 2.05327 -0.00006 -0.00002 0.00023 0.00021 2.05348 R15 2.92817 0.00009 -0.00298 0.00252 -0.00050 2.92767 R16 2.04984 -0.00002 0.00022 -0.00014 0.00008 2.04992 R17 2.04788 0.00016 -0.00032 0.00015 -0.00017 2.04771 R18 2.92893 0.00106 0.00183 -0.00100 0.00015 2.92908 R19 2.05111 -0.00031 0.00071 -0.00102 -0.00031 2.05080 R20 2.04919 -0.00004 -0.00109 0.00063 -0.00046 2.04873 R21 2.04434 -0.00017 0.00333 -0.00240 0.00064 2.04498 A1 1.85518 -0.00004 -0.00084 0.00003 -0.00077 1.85441 A2 1.91708 0.00027 0.00357 -0.00177 0.00142 1.91849 A3 1.90180 -0.00012 0.00023 -0.00035 0.00040 1.90220 A4 1.88823 -0.00004 -0.00128 0.00085 -0.00026 1.88797 A5 1.89553 -0.00004 0.00104 0.00197 0.00224 1.89777 A6 2.00039 -0.00003 -0.00272 -0.00063 -0.00289 1.99751 A7 1.96176 -0.00020 -0.00103 0.00018 -0.00116 1.96060 A8 1.92730 0.00040 0.00180 0.00099 0.00234 1.92964 A9 1.93783 0.00029 0.00388 -0.00071 -0.00108 1.93675 A10 1.24482 0.00004 -0.01003 0.00119 -0.00929 1.23553 A11 1.87636 -0.00005 -0.00374 0.00251 -0.00001 1.87635 A12 1.88597 -0.00014 -0.00253 -0.00368 -0.00560 1.88037 A13 1.20377 -0.00029 0.00889 -0.00142 0.00629 1.21006 A14 1.87112 -0.00032 0.00117 0.00074 0.00571 1.87683 A15 1.28026 0.00040 -0.00090 0.00409 0.00454 1.28480 A16 3.08772 -0.00044 0.00310 -0.00415 0.00263 3.09035 A17 1.93017 0.00029 -0.00807 0.00135 -0.00545 1.92472 A18 1.91126 0.00008 -0.00332 0.00287 -0.00033 1.91093 A19 1.88914 0.00001 0.00498 -0.00187 0.00232 1.89145 A20 2.02112 -0.00011 -0.00206 -0.00253 -0.00344 2.01768 A21 1.86158 -0.00004 -0.00140 0.00094 -0.00029 1.86129 A22 1.90540 0.00002 -0.00140 0.00279 0.00079 1.90619 A23 1.86846 0.00004 0.00344 -0.00213 0.00121 1.86968 A24 1.86846 0.00004 0.00344 -0.00213 0.00121 1.86968 A25 1.90540 0.00002 -0.00140 0.00279 0.00079 1.90619 A26 2.02112 -0.00011 -0.00206 -0.00253 -0.00344 2.01768 A27 1.86158 -0.00004 -0.00140 0.00094 -0.00029 1.86129 A28 1.88914 0.00001 0.00498 -0.00187 0.00232 1.89145 A29 1.91126 0.00008 -0.00332 0.00287 -0.00033 1.91093 A30 1.89553 -0.00004 0.00104 0.00197 0.00224 1.89777 A31 1.90180 -0.00012 0.00023 -0.00035 0.00040 1.90220 A32 2.00039 -0.00003 -0.00272 -0.00063 -0.00289 1.99751 A33 1.85518 -0.00004 -0.00084 0.00003 -0.00077 1.85441 A34 1.88823 -0.00004 -0.00128 0.00085 -0.00026 1.88797 A35 1.91708 0.00027 0.00357 -0.00177 0.00142 1.91849 A36 1.24482 0.00004 -0.01003 0.00119 -0.00929 1.23553 A37 1.28026 0.00040 -0.00090 0.00409 0.00454 1.28480 A38 3.08772 -0.00044 0.00310 -0.00415 0.00263 3.09035 A39 1.20377 -0.00029 0.00889 -0.00142 0.00629 1.21006 A40 1.92730 0.00040 0.00180 0.00099 0.00234 1.92964 A41 1.93783 0.00029 0.00388 -0.00071 -0.00108 1.93675 A42 1.96176 -0.00020 -0.00103 0.00018 -0.00116 1.96060 A43 1.87112 -0.00032 0.00117 0.00074 0.00571 1.87683 A44 1.87636 -0.00005 -0.00374 0.00251 -0.00001 1.87635 A45 1.88597 -0.00014 -0.00253 -0.00368 -0.00560 1.88037 A46 1.93017 0.00029 -0.00807 0.00135 -0.00545 1.92472 D1 -1.66265 0.00025 0.00905 0.00362 0.01202 -1.65063 D2 0.43258 0.00033 0.00487 0.00762 0.01284 0.44543 D3 2.50562 0.00037 0.01009 0.00874 0.02078 2.52640 D4 -0.67305 0.00005 0.01242 0.00254 0.01417 -0.65888 D5 2.60248 0.00018 0.00887 0.00407 0.01232 2.61480 D6 -1.58547 0.00025 0.00468 0.00807 0.01314 -1.57233 D7 0.48756 0.00029 0.00990 0.00918 0.02109 0.50865 D8 -2.69111 -0.00003 0.01224 0.00299 0.01448 -2.67663 D9 0.48493 0.00028 0.01021 0.00132 0.01155 0.49648 D10 2.58016 0.00036 0.00603 0.00532 0.01237 2.59254 D11 -1.62999 0.00040 0.01125 0.00644 0.02032 -1.60967 D12 1.47453 0.00007 0.01358 0.00024 0.01370 1.48823 D13 2.75311 0.00021 0.00000 -0.00149 -0.00112 2.75199 D14 -1.50702 0.00022 -0.00068 0.00014 -0.00035 -1.50737 D15 0.59005 0.00020 0.00609 -0.00569 0.00068 0.59073 D16 -1.51621 0.00007 -0.00034 -0.00058 -0.00060 -1.51681 D17 0.50684 0.00008 -0.00102 0.00105 0.00017 0.50700 D18 2.60391 0.00006 0.00575 -0.00478 0.00119 2.60511 D19 0.59733 -0.00003 -0.00298 0.00156 -0.00122 0.59611 D20 2.62038 -0.00003 -0.00365 0.00319 -0.00045 2.61993 D21 -1.56573 -0.00004 0.00312 -0.00265 0.00057 -1.56516 D22 0.93524 0.00001 -0.00201 0.00001 -0.00243 0.93281 D23 -1.18926 -0.00033 -0.00110 -0.00305 -0.00462 -1.19388 D24 3.07961 0.00014 0.00067 -0.00335 -0.00844 3.07117 D25 -0.07749 0.00003 0.00417 -0.00037 0.00420 -0.07330 D26 -1.95602 0.00002 -0.01279 0.00072 -0.01322 -1.96924 D27 0.21028 -0.00006 -0.01216 0.00107 -0.01248 0.19780 D28 2.24934 -0.00020 -0.01860 0.00244 -0.01839 2.23095 D29 0.48774 -0.00025 -0.16230 -0.07508 -0.23650 0.25124 D30 -1.95602 0.00002 -0.01279 0.00072 -0.01322 -1.96924 D31 2.24934 -0.00020 -0.01860 0.00244 -0.01839 2.23095 D32 0.48774 -0.00025 -0.16230 -0.07508 -0.23650 0.25124 D33 0.21028 -0.00006 -0.01216 0.00107 -0.01248 0.19780 D34 -3.00143 0.00016 -0.01337 -0.00151 -0.01433 -3.01576 D35 -0.99260 0.00014 -0.01390 -0.00013 -0.01363 -1.00623 D36 1.17350 0.00019 -0.02093 0.00411 -0.01598 1.15751 D37 1.11565 0.00011 -0.00633 -0.00576 -0.01197 1.10368 D38 3.12448 0.00010 -0.00686 -0.00438 -0.01127 3.11321 D39 -0.99260 0.00014 -0.01390 -0.00013 -0.01363 -1.00623 D40 -0.89318 0.00013 -0.00581 -0.00714 -0.01267 -0.90584 D41 1.11565 0.00011 -0.00633 -0.00576 -0.01197 1.10368 D42 -3.00143 0.00016 -0.01337 -0.00151 -0.01433 -3.01576 D43 2.60391 0.00006 0.00575 -0.00478 0.00119 2.60511 D44 0.59005 0.00020 0.00609 -0.00569 0.00068 0.59073 D45 -1.56573 -0.00004 0.00312 -0.00265 0.00057 -1.56516 D46 0.50684 0.00008 -0.00102 0.00105 0.00017 0.50700 D47 -1.50702 0.00022 -0.00068 0.00014 -0.00035 -1.50737 D48 2.62038 -0.00003 -0.00365 0.00319 -0.00045 2.61993 D49 -1.51621 0.00007 -0.00034 -0.00058 -0.00060 -1.51681 D50 2.75311 0.00021 0.00000 -0.00149 -0.00112 2.75199 D51 0.59733 -0.00003 -0.00298 0.00156 -0.00122 0.59611 D52 1.47453 0.00007 0.01358 0.00024 0.01370 1.48823 D53 2.58016 0.00036 0.00603 0.00532 0.01237 2.59254 D54 -1.62999 0.00040 0.01125 0.00644 0.02032 -1.60967 D55 0.48493 0.00028 0.01021 0.00132 0.01155 0.49648 D56 -2.69111 -0.00003 0.01224 0.00299 0.01448 -2.67663 D57 -1.58547 0.00025 0.00468 0.00807 0.01314 -1.57233 D58 0.48756 0.00029 0.00990 0.00918 0.02109 0.50865 D59 2.60248 0.00018 0.00887 0.00407 0.01232 2.61480 D60 -0.67305 0.00005 0.01242 0.00254 0.01417 -0.65888 D61 0.43258 0.00033 0.00487 0.00762 0.01284 0.44543 D62 2.50562 0.00037 0.01009 0.00874 0.02078 2.52640 D63 -1.66265 0.00025 0.00905 0.00362 0.01202 -1.65063 D64 -0.07749 0.00003 0.00417 -0.00037 0.00420 -0.07330 D65 0.93524 0.00001 -0.00201 0.00001 -0.00243 0.93281 D66 -1.18926 -0.00033 -0.00110 -0.00305 -0.00462 -1.19388 D67 3.07961 0.00014 0.00067 -0.00335 -0.00844 3.07117 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.047832 0.001800 NO RMS Displacement 0.012605 0.001200 NO Predicted change in Energy=-1.429328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233388 2.555669 0.093745 2 1 0 -0.375196 2.882142 1.117218 3 1 0 0.444496 3.269779 -0.361499 4 6 0 -1.580697 2.613136 -0.670425 5 1 0 -2.096701 1.661935 -0.666308 6 1 0 -2.243016 3.345780 -0.220643 7 1 0 -1.428322 2.901756 -1.704275 8 6 0 0.442178 1.161471 0.098385 9 1 0 0.239108 0.657096 -0.842458 10 1 0 1.517788 1.302456 0.149922 11 6 0 0.047846 0.231094 1.270592 12 1 0 0.688182 -0.644221 1.213465 13 1 0 0.277691 0.724011 2.211347 14 6 0 -1.427107 -0.242799 1.282237 15 1 0 -1.473173 -1.227293 1.735423 16 1 0 -1.766819 -0.363210 0.260332 17 6 0 -2.394663 0.690367 2.053947 18 1 0 -3.384403 0.664714 1.609546 19 1 0 -2.492557 0.378432 3.087620 20 1 0 -2.062837 1.720387 2.050429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083601 0.000000 3 H 1.084771 1.734578 0.000000 4 C 1.550000 2.172847 2.151284 0.000000 5 H 2.201902 2.762870 3.022541 1.082156 0.000000 6 H 2.182136 2.343840 2.692274 1.085236 1.747959 7 H 2.186439 3.011691 2.333653 1.084143 1.749647 8 C 1.549257 2.160285 2.157883 2.605845 2.698356 9 H 2.168941 3.027958 2.664510 2.677196 2.548868 10 H 2.154139 2.648482 2.298666 3.462869 3.722900 11 C 2.620631 2.688968 3.471982 3.477618 3.224588 12 H 3.513169 3.684464 4.226025 4.394000 4.075226 13 H 2.846122 2.506175 3.623299 3.914973 3.846860 14 C 3.266328 3.301365 4.306155 3.463069 2.805921 15 H 4.306155 4.298278 5.319605 4.533053 3.808508 16 H 3.301365 3.633618 4.298278 3.124034 2.251376 17 C 3.463069 3.124034 4.533053 3.432460 2.903878 18 H 3.975205 3.770240 5.033076 3.499710 2.798595 19 H 4.336760 3.825476 5.374252 4.466351 3.986985 20 H 2.805921 2.251376 3.808508 2.903878 2.717577 6 7 8 9 10 6 H 0.000000 7 H 1.749871 0.000000 8 C 3.476097 3.126811 0.000000 9 H 3.711686 2.926012 1.086654 0.000000 10 H 4.296061 3.830844 1.086034 1.742507 0.000000 11 C 4.144044 4.261612 1.547633 2.164033 2.136456 12 H 5.154483 5.056357 2.136456 2.474250 2.368317 13 H 4.375181 4.794283 2.164033 3.054782 2.474250 14 C 3.975205 4.336760 2.620631 2.846122 3.513169 15 H 5.033076 5.374252 3.471982 3.623299 4.226025 16 H 3.770240 3.825476 2.688968 2.506175 3.684464 17 C 3.499710 4.466351 3.477618 3.914973 4.394000 18 H 3.440999 4.451070 4.144044 4.375181 5.154483 19 H 4.451070 5.519240 4.261612 4.794283 5.056357 20 H 2.798595 3.986985 3.224588 3.846860 4.075226 11 12 13 14 15 11 C 0.000000 12 H 1.086034 0.000000 13 H 1.086654 1.742507 0.000000 14 C 1.549257 2.154139 2.168941 0.000000 15 H 2.157883 2.298666 2.664510 1.084771 0.000000 16 H 2.160285 2.648482 3.027958 1.083601 1.734578 17 C 2.605845 3.462869 2.677196 1.550000 2.151284 18 H 3.476097 4.296061 3.711686 2.182136 2.692274 19 H 3.126811 3.830844 2.926012 2.186439 2.333653 20 H 2.698356 3.722900 2.548868 2.201902 3.022541 16 17 18 19 20 16 H 0.000000 17 C 2.172847 0.000000 18 H 2.343840 1.085236 0.000000 19 H 3.011691 1.084143 1.749871 0.000000 20 H 2.762870 1.082156 1.747959 1.749647 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252159 -1.613580 0.076540 2 1 0 1.258858 -1.309989 -0.185340 3 1 0 0.324340 -2.639953 0.420163 4 6 0 -0.651627 -1.587712 -1.182429 5 1 0 -1.190652 -0.654717 -1.282596 6 1 0 -0.057432 -1.719540 -2.080923 7 1 0 -1.381182 -2.389109 -1.152798 8 6 0 -0.252159 -0.731579 1.246128 9 1 0 -1.338708 -0.735379 1.260690 10 1 0 0.073020 -1.181905 2.179367 11 6 0 0.252159 0.731579 1.246128 12 1 0 -0.073020 1.181905 2.179367 13 1 0 1.338708 0.735379 1.260690 14 6 0 -0.252159 1.613580 0.076540 15 1 0 -0.324340 2.639953 0.420163 16 1 0 -1.258858 1.309989 -0.185340 17 6 0 0.651627 1.587712 -1.182429 18 1 0 0.057432 1.719540 -2.080923 19 1 0 1.381182 2.389109 -1.152798 20 1 0 1.190652 0.654717 -1.282596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1476217 2.4950188 1.8151645 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.3964696610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.054613794 A.U. after 8 cycles Convg = 0.3821D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435093 0.000240650 0.000439725 2 1 0.000262278 -0.000320020 0.000240444 3 1 -0.000089398 0.000095340 0.000047322 4 6 -0.002831893 0.001574454 0.000436187 5 1 0.001108090 0.000502995 0.001274042 6 1 0.000239453 0.000507719 -0.001282112 7 1 0.001201643 -0.001364168 -0.000382175 8 6 0.000306934 0.000330842 -0.000524152 9 1 -0.000065877 0.000089530 0.000136891 10 1 0.000120235 -0.000056122 0.000020128 11 6 -0.000024536 -0.000451693 0.000523232 12 1 0.000123499 -0.000048183 -0.000020922 13 1 -0.000111002 -0.000013836 -0.000136315 14 6 0.000123884 -0.000479861 -0.000441545 15 1 -0.000130951 -0.000001043 -0.000046605 16 1 0.000411258 0.000031784 -0.000242638 17 6 -0.003096520 0.000962580 -0.000416877 18 1 -0.000194905 -0.000526783 0.001281967 19 1 0.001818566 0.000071684 0.000372338 20 1 0.000394150 -0.001145871 -0.001278935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096520 RMS 0.000825008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000882394 RMS 0.000273929 Search for a local minimum. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.63D-04 DEPred=-1.43D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 4.0363D+00 1.0498D+00 Trust test= 1.14D+00 RLast= 3.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00054 0.00272 0.00400 0.00529 0.01008 Eigenvalues --- 0.01835 0.02800 0.03186 0.03569 0.04316 Eigenvalues --- 0.04447 0.04621 0.04705 0.05042 0.05412 Eigenvalues --- 0.06341 0.06382 0.06863 0.07187 0.08021 Eigenvalues --- 0.08489 0.08688 0.08753 0.08796 0.09013 Eigenvalues --- 0.09408 0.09735 0.11603 0.12206 0.12499 Eigenvalues --- 0.14749 0.14989 0.16868 0.18908 0.21116 Eigenvalues --- 0.27195 0.27690 0.27791 0.34863 0.36674 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37339 0.37435 Eigenvalues --- 0.38405 0.44299 0.48910 0.51051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.64268012D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14440 -1.02404 -0.23193 0.25245 -0.14088 Iteration 1 RMS(Cart)= 0.02077654 RMS(Int)= 0.02622379 Iteration 2 RMS(Cart)= 0.00293009 RMS(Int)= 0.00231473 Iteration 3 RMS(Cart)= 0.00023343 RMS(Int)= 0.00165194 Iteration 4 RMS(Cart)= 0.00001069 RMS(Int)= 0.00165186 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00165186 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04771 0.00010 -0.00029 -0.00023 -0.00052 2.04719 R2 2.04992 -0.00001 0.00015 -0.00018 -0.00002 2.04990 R3 2.92908 0.00088 0.00102 -0.00137 0.00010 2.92918 R4 2.92767 0.00017 -0.00088 0.00081 0.00017 2.92784 R5 2.04498 -0.00029 0.00072 -0.00080 0.00001 2.04498 R6 2.05080 -0.00033 -0.00037 -0.00001 -0.00039 2.05041 R7 2.04873 0.00017 -0.00048 0.00063 0.00015 2.04888 R8 5.48753 -0.00004 0.01021 -0.00871 0.00082 5.48835 R9 5.48753 -0.00004 0.01021 -0.00871 0.00082 5.48835 R10 2.05348 -0.00015 0.00018 -0.00043 -0.00025 2.05323 R11 2.05231 0.00011 0.00005 -0.00011 -0.00006 2.05224 R12 2.92460 0.00039 -0.00031 0.00081 0.00157 2.92617 R13 2.05231 0.00011 0.00005 -0.00011 -0.00006 2.05224 R14 2.05348 -0.00015 0.00018 -0.00043 -0.00025 2.05323 R15 2.92767 0.00017 -0.00088 0.00081 0.00017 2.92784 R16 2.04992 -0.00001 0.00015 -0.00018 -0.00002 2.04990 R17 2.04771 0.00010 -0.00029 -0.00023 -0.00052 2.04719 R18 2.92908 0.00088 0.00102 -0.00137 0.00010 2.92918 R19 2.05080 -0.00033 -0.00037 -0.00001 -0.00039 2.05041 R20 2.04873 0.00017 -0.00048 0.00063 0.00015 2.04888 R21 2.04498 -0.00029 0.00072 -0.00080 0.00001 2.04498 A1 1.85441 0.00000 -0.00057 0.00021 -0.00033 1.85408 A2 1.91849 0.00017 0.00354 -0.00113 0.00238 1.92087 A3 1.90220 -0.00013 0.00094 -0.00114 -0.00077 1.90142 A4 1.88797 0.00001 -0.00167 0.00094 -0.00082 1.88715 A5 1.89777 -0.00009 0.00191 0.00103 0.00339 1.90115 A6 1.99751 0.00003 -0.00395 0.00015 -0.00360 1.99391 A7 1.96060 -0.00036 -0.00076 0.00019 -0.00021 1.96039 A8 1.92964 0.00042 0.00280 0.00047 0.00317 1.93281 A9 1.93675 0.00021 -0.00041 -0.00189 0.00212 1.93888 A10 1.23553 0.00015 -0.02185 0.00245 -0.01935 1.21618 A11 1.87635 0.00008 0.00047 0.00216 0.00182 1.87816 A12 1.88037 0.00005 -0.00403 -0.00376 -0.00842 1.87194 A13 1.21006 -0.00067 0.01083 -0.00403 0.00761 1.21767 A14 1.87683 -0.00042 0.00183 0.00299 0.00129 1.87812 A15 1.28480 0.00067 0.01465 0.00456 0.01802 1.30282 A16 3.09035 -0.00062 0.01301 -0.00754 -0.00399 3.08636 A17 1.92472 0.00067 -0.01011 0.00369 -0.00730 1.91742 A18 1.91093 0.00008 -0.00122 -0.00002 -0.00101 1.90993 A19 1.89145 -0.00009 0.00371 0.00004 0.00419 1.89565 A20 2.01768 0.00005 -0.00337 -0.00110 -0.00563 2.01205 A21 1.86129 0.00003 -0.00051 0.00115 0.00048 1.86177 A22 1.90619 -0.00013 0.00092 -0.00147 -0.00019 1.90600 A23 1.86968 0.00007 0.00075 0.00163 0.00270 1.87238 A24 1.86968 0.00007 0.00075 0.00163 0.00270 1.87238 A25 1.90619 -0.00013 0.00092 -0.00147 -0.00019 1.90600 A26 2.01768 0.00005 -0.00337 -0.00110 -0.00563 2.01205 A27 1.86129 0.00003 -0.00051 0.00115 0.00048 1.86177 A28 1.89145 -0.00009 0.00371 0.00004 0.00419 1.89565 A29 1.91093 0.00008 -0.00122 -0.00002 -0.00101 1.90993 A30 1.89777 -0.00009 0.00191 0.00103 0.00339 1.90115 A31 1.90220 -0.00013 0.00094 -0.00114 -0.00077 1.90142 A32 1.99751 0.00003 -0.00395 0.00015 -0.00360 1.99391 A33 1.85441 0.00000 -0.00057 0.00021 -0.00033 1.85408 A34 1.88797 0.00001 -0.00167 0.00094 -0.00082 1.88715 A35 1.91849 0.00017 0.00354 -0.00113 0.00238 1.92087 A36 1.23553 0.00015 -0.02185 0.00245 -0.01935 1.21618 A37 1.28480 0.00067 0.01465 0.00456 0.01802 1.30282 A38 3.09035 -0.00062 0.01301 -0.00754 -0.00399 3.08636 A39 1.21006 -0.00067 0.01083 -0.00403 0.00761 1.21767 A40 1.92964 0.00042 0.00280 0.00047 0.00317 1.93281 A41 1.93675 0.00021 -0.00041 -0.00189 0.00212 1.93888 A42 1.96060 -0.00036 -0.00076 0.00019 -0.00021 1.96039 A43 1.87683 -0.00042 0.00183 0.00299 0.00129 1.87812 A44 1.87635 0.00008 0.00047 0.00216 0.00182 1.87816 A45 1.88037 0.00005 -0.00403 -0.00376 -0.00842 1.87194 A46 1.92472 0.00067 -0.01011 0.00369 -0.00730 1.91742 D1 -1.65063 0.00029 0.02571 0.00478 0.03100 -1.61963 D2 0.44543 0.00044 0.02775 0.00798 0.03537 0.48080 D3 2.52640 0.00032 0.03159 0.01080 0.04044 2.56684 D4 -0.65888 -0.00022 0.02447 0.00125 0.02686 -0.63202 D5 2.61480 0.00019 0.02542 0.00461 0.03056 2.64537 D6 -1.57233 0.00034 0.02747 0.00781 0.03494 -1.53739 D7 0.50865 0.00022 0.03131 0.01063 0.04001 0.54865 D8 -2.67663 -0.00032 0.02418 0.00108 0.02643 -2.65020 D9 0.49648 0.00027 0.02683 0.00251 0.02921 0.52569 D10 2.59254 0.00042 0.02888 0.00571 0.03359 2.62612 D11 -1.60967 0.00031 0.03272 0.00853 0.03865 -1.57103 D12 1.48823 -0.00023 0.02559 -0.00102 0.02508 1.51331 D13 2.75199 0.00015 -0.00472 -0.00611 -0.01106 2.74094 D14 -1.50737 0.00017 -0.00393 -0.00473 -0.00870 -1.51607 D15 0.59073 0.00023 -0.00243 -0.00331 -0.00582 0.58491 D16 -1.51681 0.00003 -0.00386 -0.00592 -0.01002 -1.52684 D17 0.50700 0.00006 -0.00307 -0.00453 -0.00767 0.49934 D18 2.60511 0.00011 -0.00156 -0.00312 -0.00479 2.60032 D19 0.59611 0.00000 -0.00726 -0.00386 -0.01101 0.58510 D20 2.61993 0.00003 -0.00647 -0.00247 -0.00866 2.61127 D21 -1.56516 0.00008 -0.00497 -0.00106 -0.00578 -1.57093 D22 0.93281 -0.00001 -0.01568 -0.00181 -0.01757 0.91524 D23 -1.19388 -0.00036 -0.01905 -0.00397 -0.02265 -1.21652 D24 3.07117 0.00006 -0.01937 -0.00666 -0.02082 3.05034 D25 -0.07330 0.00003 0.00424 -0.00191 0.00175 -0.07155 D26 -1.96924 0.00004 -0.01795 0.00369 -0.01273 -1.98197 D27 0.19780 -0.00006 -0.01097 0.00497 -0.00475 0.19305 D28 2.23095 0.00000 -0.02486 0.00702 -0.01642 2.21454 D29 0.25124 -0.00019 -0.31395 -0.09131 -0.40602 -0.15478 D30 -1.96924 0.00004 -0.01795 0.00369 -0.01273 -1.98197 D31 2.23095 0.00000 -0.02486 0.00702 -0.01642 2.21454 D32 0.25124 -0.00019 -0.31395 -0.09131 -0.40602 -0.15478 D33 0.19780 -0.00006 -0.01097 0.00497 -0.00475 0.19305 D34 -3.01576 0.00013 -0.02772 0.00392 -0.02402 -3.03978 D35 -1.00623 0.00013 -0.02746 0.00539 -0.02212 -1.02835 D36 1.15751 0.00016 -0.03086 0.00336 -0.02776 1.12975 D37 1.10368 0.00010 -0.02432 0.00595 -0.01838 1.08531 D38 3.11321 0.00010 -0.02406 0.00743 -0.01647 3.09674 D39 -1.00623 0.00013 -0.02746 0.00539 -0.02212 -1.02835 D40 -0.90584 0.00010 -0.02459 0.00448 -0.02028 -0.92613 D41 1.10368 0.00010 -0.02432 0.00595 -0.01838 1.08531 D42 -3.01576 0.00013 -0.02772 0.00392 -0.02402 -3.03978 D43 2.60511 0.00011 -0.00156 -0.00312 -0.00479 2.60032 D44 0.59073 0.00023 -0.00243 -0.00331 -0.00582 0.58491 D45 -1.56516 0.00008 -0.00497 -0.00106 -0.00578 -1.57093 D46 0.50700 0.00006 -0.00307 -0.00453 -0.00767 0.49934 D47 -1.50737 0.00017 -0.00393 -0.00473 -0.00870 -1.51607 D48 2.61993 0.00003 -0.00647 -0.00247 -0.00866 2.61127 D49 -1.51681 0.00003 -0.00386 -0.00592 -0.01002 -1.52684 D50 2.75199 0.00015 -0.00472 -0.00611 -0.01106 2.74094 D51 0.59611 0.00000 -0.00726 -0.00386 -0.01101 0.58510 D52 1.48823 -0.00023 0.02559 -0.00102 0.02508 1.51331 D53 2.59254 0.00042 0.02888 0.00571 0.03359 2.62612 D54 -1.60967 0.00031 0.03272 0.00853 0.03865 -1.57103 D55 0.49648 0.00027 0.02683 0.00251 0.02921 0.52569 D56 -2.67663 -0.00032 0.02418 0.00108 0.02643 -2.65020 D57 -1.57233 0.00034 0.02747 0.00781 0.03494 -1.53739 D58 0.50865 0.00022 0.03131 0.01063 0.04001 0.54865 D59 2.61480 0.00019 0.02542 0.00461 0.03056 2.64537 D60 -0.65888 -0.00022 0.02447 0.00125 0.02686 -0.63202 D61 0.44543 0.00044 0.02775 0.00798 0.03537 0.48080 D62 2.52640 0.00032 0.03159 0.01080 0.04044 2.56684 D63 -1.65063 0.00029 0.02571 0.00478 0.03100 -1.61963 D64 -0.07330 0.00003 0.00424 -0.00191 0.00175 -0.07155 D65 0.93281 -0.00001 -0.01568 -0.00181 -0.01757 0.91524 D66 -1.19388 -0.00036 -0.01905 -0.00397 -0.02265 -1.21652 D67 3.07117 0.00006 -0.01937 -0.00666 -0.02082 3.05034 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.075393 0.001800 NO RMS Displacement 0.021733 0.001200 NO Predicted change in Energy=-1.217944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245961 2.551409 0.107452 2 1 0 -0.408146 2.860892 1.132885 3 1 0 0.426379 3.283232 -0.327397 4 6 0 -1.581053 2.596008 -0.678807 5 1 0 -2.095153 1.643803 -0.670159 6 1 0 -2.252348 3.335376 -0.254555 7 1 0 -1.413964 2.861860 -1.716566 8 6 0 0.448439 1.166392 0.103916 9 1 0 0.257396 0.668692 -0.842830 10 1 0 1.522192 1.316836 0.165710 11 6 0 0.048578 0.223180 1.265038 12 1 0 0.680733 -0.657298 1.197687 13 1 0 0.281931 0.702775 2.211646 14 6 0 -1.432781 -0.230731 1.268589 15 1 0 -1.495601 -1.223396 1.701452 16 1 0 -1.774281 -0.324665 0.244796 17 6 0 -2.382471 0.702431 2.062291 18 1 0 -3.383133 0.678568 1.643484 19 1 0 -2.453715 0.395562 3.099737 20 1 0 -2.048631 1.731777 2.054230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083327 0.000000 3 H 1.084758 1.734136 0.000000 4 C 1.550053 2.174421 2.150710 0.000000 5 H 2.201804 2.752866 3.027101 1.082159 0.000000 6 H 2.184318 2.356101 2.680225 1.085031 1.748959 7 H 2.188070 3.021761 2.343973 1.084223 1.744319 8 C 1.549347 2.159594 2.160446 2.602939 2.701291 9 H 2.168186 3.025250 2.670215 2.668585 2.552478 10 H 2.157297 2.654381 2.304490 3.461159 3.727032 11 C 2.616755 2.680221 3.470231 3.473405 3.218500 12 H 3.513286 3.683411 4.233008 4.384166 4.060721 13 H 2.850219 2.509462 3.623033 3.925527 3.852384 14 C 3.239920 3.259820 4.283875 3.435810 2.776933 15 H 4.283875 4.264650 5.302823 4.501198 3.768930 16 H 3.259820 3.578101 4.264650 3.069318 2.194304 17 C 3.435810 3.069318 4.501198 3.426590 2.904310 18 H 3.963430 3.724755 5.018071 3.509574 2.818425 19 H 4.298328 3.759084 5.327178 4.458800 3.987329 20 H 2.776933 2.194304 3.768930 2.904310 2.726206 6 7 8 9 10 6 H 0.000000 7 H 1.750595 0.000000 8 C 3.482419 3.107621 0.000000 9 H 3.708920 2.892550 1.086522 0.000000 10 H 4.300963 3.814587 1.086001 1.742686 0.000000 11 C 4.158027 4.241653 1.548465 2.164531 2.139192 12 H 5.162695 5.026440 2.139192 2.470056 2.381226 13 H 4.408550 4.792552 2.164531 3.054765 2.470056 14 C 3.963430 4.298328 2.616755 2.850219 3.513286 15 H 5.018071 5.327178 3.470231 3.623033 4.233008 16 H 3.724755 3.759084 2.680221 2.509462 3.683411 17 C 3.509574 4.458800 3.473405 3.925527 4.384166 18 H 3.455410 4.464788 4.158027 4.408550 5.162695 19 H 4.464788 5.510034 4.241653 4.792552 5.026440 20 H 2.818425 3.987329 3.218500 3.852384 4.060721 11 12 13 14 15 11 C 0.000000 12 H 1.086001 0.000000 13 H 1.086522 1.742686 0.000000 14 C 1.549347 2.157297 2.168186 0.000000 15 H 2.160446 2.304490 2.670215 1.084758 0.000000 16 H 2.159594 2.654381 3.025250 1.083327 1.734136 17 C 2.602939 3.461159 2.668585 1.550053 2.150710 18 H 3.482419 4.300963 3.708920 2.184318 2.680225 19 H 3.107621 3.814587 2.892550 2.188070 2.343973 20 H 2.701291 3.727032 2.552478 2.201804 3.027101 16 17 18 19 20 16 H 0.000000 17 C 2.174421 0.000000 18 H 2.356101 1.085031 0.000000 19 H 3.021761 1.084223 1.750595 0.000000 20 H 2.752866 1.082159 1.748959 1.744319 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248779 -1.600744 0.066553 2 1 0 1.247402 -1.282454 -0.207382 3 1 0 0.338748 -2.629683 0.398049 4 6 0 -0.677426 -1.573682 -1.176055 5 1 0 -1.206328 -0.634683 -1.274091 6 1 0 -0.104986 -1.724512 -2.085371 7 1 0 -1.423209 -2.358939 -1.123928 8 6 0 -0.248779 -0.733175 1.249868 9 1 0 -1.335022 -0.742034 1.272878 10 1 0 0.086217 -1.187487 2.177648 11 6 0 0.248779 0.733175 1.249868 12 1 0 -0.086217 1.187487 2.177648 13 1 0 1.335022 0.742034 1.272878 14 6 0 -0.248779 1.600744 0.066553 15 1 0 -0.338748 2.629683 0.398049 16 1 0 -1.247402 1.282454 -0.207382 17 6 0 0.677426 1.573682 -1.176055 18 1 0 0.104986 1.724512 -2.085371 19 1 0 1.423209 2.358939 -1.123928 20 1 0 1.206328 0.634683 -1.274091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1389401 2.5135726 1.8303810 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.7358525046 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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=6631518. SCF Done: E(RHF) = -234.054829892 A.U. after 8 cycles Convg = 0.6113D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470149 0.000535707 -0.000146675 2 1 0.000063233 -0.000055776 0.000033495 3 1 0.000073643 -0.000035112 -0.000066078 4 6 -0.002901647 0.000793698 -0.000235485 5 1 0.000921493 0.000807985 0.001954802 6 1 0.000374723 0.000596230 -0.001068791 7 1 0.001811061 -0.000627013 -0.000185812 8 6 0.000089429 0.000094480 -0.000058859 9 1 -0.000027852 -0.000026120 0.000100232 10 1 0.000040109 0.000049258 0.000100543 11 6 -0.000006280 -0.000130063 0.000058588 12 1 -0.000008495 -0.000062787 -0.000100646 13 1 -0.000000886 0.000038418 -0.000100138 14 6 -0.000062129 -0.000710317 0.000145346 15 1 0.000076607 -0.000029187 0.000065589 16 1 0.000083820 -0.000007155 -0.000033974 17 6 -0.002576181 0.001550510 0.000253328 18 1 -0.000166717 -0.000685245 0.001068113 19 1 0.001704974 -0.000877656 0.000174359 20 1 0.000040945 -0.001219855 -0.001957937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901647 RMS 0.000823992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001193426 RMS 0.000352469 Search for a local minimum. Step number 17 out of a maximum of 120 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 16 17 DE= -2.16D-04 DEPred=-1.22D-04 R= 1.77D+00 SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.0363D+00 1.8173D+00 Trust test= 1.77D+00 RLast= 6.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00277 0.00403 0.00569 0.01031 Eigenvalues --- 0.01915 0.02820 0.03198 0.03828 0.04294 Eigenvalues --- 0.04522 0.04742 0.04758 0.05050 0.05431 Eigenvalues --- 0.05464 0.06162 0.06550 0.07198 0.07747 Eigenvalues --- 0.08443 0.08656 0.08698 0.08730 0.08966 Eigenvalues --- 0.09081 0.09229 0.10745 0.12266 0.12463 Eigenvalues --- 0.14740 0.14748 0.16952 0.18834 0.20438 Eigenvalues --- 0.26772 0.27718 0.27756 0.34921 0.36679 Eigenvalues --- 0.37166 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37356 0.37455 Eigenvalues --- 0.38437 0.42938 0.48612 0.51080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.44268878D-05. DidBck=F Rises=F RFO-DIIS coefs: -0.85171 6.19811 -5.16246 0.04649 0.76958 Iteration 1 RMS(Cart)= 0.01643209 RMS(Int)= 0.00711207 Iteration 2 RMS(Cart)= 0.00089331 RMS(Int)= 0.00234385 Iteration 3 RMS(Cart)= 0.00004822 RMS(Int)= 0.00234286 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00234286 ClnCor: largest displacement from symmetrization is 9.81D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04719 0.00001 0.00105 -0.00149 -0.00044 2.04675 R2 2.04990 0.00005 0.00014 -0.00017 -0.00003 2.04986 R3 2.92918 0.00037 0.00332 -0.00267 0.00109 2.93026 R4 2.92784 0.00028 0.00005 0.00030 0.00088 2.92872 R5 2.04498 -0.00017 0.00226 -0.00215 0.00003 2.04502 R6 2.05041 -0.00024 -0.00260 0.00242 -0.00018 2.05023 R7 2.04888 0.00030 -0.00067 0.00120 0.00053 2.04942 R8 5.48835 0.00012 -0.00478 0.01196 0.00627 5.49462 R9 5.48835 0.00012 -0.00478 0.01196 0.00627 5.49462 R10 2.05323 -0.00007 0.00032 -0.00086 -0.00054 2.05269 R11 2.05224 0.00005 -0.00050 0.00046 -0.00003 2.05221 R12 2.92617 0.00028 0.00216 -0.00104 0.00270 2.92887 R13 2.05224 0.00005 -0.00050 0.00046 -0.00003 2.05221 R14 2.05323 -0.00007 0.00032 -0.00086 -0.00054 2.05269 R15 2.92784 0.00028 0.00005 0.00030 0.00088 2.92872 R16 2.04990 0.00005 0.00014 -0.00017 -0.00003 2.04986 R17 2.04719 0.00001 0.00105 -0.00149 -0.00044 2.04675 R18 2.92918 0.00037 0.00332 -0.00267 0.00109 2.93026 R19 2.05041 -0.00024 -0.00260 0.00242 -0.00018 2.05023 R20 2.04888 0.00030 -0.00067 0.00120 0.00053 2.04942 R21 2.04498 -0.00017 0.00226 -0.00215 0.00003 2.04502 A1 1.85408 0.00003 -0.00103 0.00130 0.00031 1.85439 A2 1.92087 -0.00009 0.00587 -0.00479 0.00095 1.92182 A3 1.90142 -0.00005 -0.00107 0.00088 -0.00085 1.90057 A4 1.88715 0.00010 -0.00229 0.00194 -0.00033 1.88682 A5 1.90115 -0.00010 0.00361 -0.00090 0.00326 1.90442 A6 1.99391 0.00010 -0.00488 0.00160 -0.00306 1.99084 A7 1.96039 -0.00055 0.00024 0.00058 0.00106 1.96146 A8 1.93281 0.00035 0.00445 -0.00286 0.00167 1.93448 A9 1.93888 -0.00015 -0.00267 -0.00145 0.00256 1.94144 A10 1.21618 0.00032 -0.00971 -0.00656 -0.01612 1.20006 A11 1.87816 0.00017 -0.00152 0.00425 0.00160 1.87976 A12 1.87194 0.00042 0.00207 -0.00293 -0.00235 1.86959 A13 1.21767 -0.00119 0.01081 -0.00275 0.00876 1.22643 A14 1.87812 -0.00023 -0.00300 0.00268 -0.00496 1.87316 A15 1.30282 0.00084 0.00223 0.01214 0.01309 1.31591 A16 3.08636 -0.00082 0.02431 -0.00995 0.00015 3.08651 A17 1.91742 0.00119 -0.01009 0.00218 -0.00856 1.90886 A18 1.90993 0.00009 0.00075 -0.00122 -0.00013 1.90980 A19 1.89565 -0.00024 0.00383 -0.00056 0.00366 1.89931 A20 2.01205 0.00029 -0.00551 0.00147 -0.00534 2.00671 A21 1.86177 0.00008 -0.00079 0.00182 0.00084 1.86261 A22 1.90600 -0.00026 0.00328 -0.00502 -0.00149 1.90451 A23 1.87238 0.00002 -0.00125 0.00373 0.00298 1.87536 A24 1.87238 0.00002 -0.00125 0.00373 0.00298 1.87536 A25 1.90600 -0.00026 0.00328 -0.00502 -0.00149 1.90451 A26 2.01205 0.00029 -0.00551 0.00147 -0.00534 2.00671 A27 1.86177 0.00008 -0.00079 0.00182 0.00084 1.86261 A28 1.89565 -0.00024 0.00383 -0.00056 0.00366 1.89931 A29 1.90993 0.00009 0.00075 -0.00122 -0.00013 1.90980 A30 1.90115 -0.00010 0.00361 -0.00090 0.00326 1.90442 A31 1.90142 -0.00005 -0.00107 0.00088 -0.00085 1.90057 A32 1.99391 0.00010 -0.00488 0.00160 -0.00306 1.99084 A33 1.85408 0.00003 -0.00103 0.00130 0.00031 1.85439 A34 1.88715 0.00010 -0.00229 0.00194 -0.00033 1.88682 A35 1.92087 -0.00009 0.00587 -0.00479 0.00095 1.92182 A36 1.21618 0.00032 -0.00971 -0.00656 -0.01612 1.20006 A37 1.30282 0.00084 0.00223 0.01214 0.01309 1.31591 A38 3.08636 -0.00082 0.02431 -0.00995 0.00015 3.08651 A39 1.21767 -0.00119 0.01081 -0.00275 0.00876 1.22643 A40 1.93281 0.00035 0.00445 -0.00286 0.00167 1.93448 A41 1.93888 -0.00015 -0.00267 -0.00145 0.00256 1.94144 A42 1.96039 -0.00055 0.00024 0.00058 0.00106 1.96146 A43 1.87812 -0.00023 -0.00300 0.00268 -0.00496 1.87316 A44 1.87816 0.00017 -0.00152 0.00425 0.00160 1.87976 A45 1.87194 0.00042 0.00207 -0.00293 -0.00235 1.86959 A46 1.91742 0.00119 -0.01009 0.00218 -0.00856 1.90886 D1 -1.61963 0.00027 0.00704 0.01747 0.02512 -1.59452 D2 0.48080 0.00036 0.00834 0.02130 0.02905 0.50985 D3 2.56684 0.00020 0.00573 0.02184 0.02560 2.59244 D4 -0.63202 -0.00065 0.01383 0.00867 0.02377 -0.60825 D5 2.64537 0.00022 0.00639 0.01741 0.02442 2.66979 D6 -1.53739 0.00031 0.00769 0.02124 0.02836 -1.50903 D7 0.54865 0.00015 0.00508 0.02178 0.02491 0.57356 D8 -2.65020 -0.00070 0.01318 0.00860 0.02307 -2.62713 D9 0.52569 0.00020 0.00667 0.01609 0.02251 0.54820 D10 2.62612 0.00030 0.00798 0.01992 0.02645 2.65257 D11 -1.57103 0.00014 0.00537 0.02046 0.02300 -1.54803 D12 1.51331 -0.00071 0.01347 0.00728 0.02116 1.53447 D13 2.74094 0.00006 -0.00254 -0.00996 -0.01272 2.72822 D14 -1.51607 0.00008 -0.00096 -0.00877 -0.00974 -1.52581 D15 0.58491 0.00012 -0.00331 -0.00339 -0.00674 0.57817 D16 -1.52684 0.00002 -0.00237 -0.00842 -0.01104 -1.53788 D17 0.49934 0.00003 -0.00079 -0.00723 -0.00806 0.49128 D18 2.60032 0.00008 -0.00314 -0.00186 -0.00506 2.59526 D19 0.58510 0.00014 -0.00591 -0.00552 -0.01114 0.57396 D20 2.61127 0.00016 -0.00432 -0.00432 -0.00816 2.60311 D21 -1.57093 0.00020 -0.00667 0.00105 -0.00516 -1.57609 D22 0.91524 -0.00009 0.00005 -0.01393 -0.01392 0.90132 D23 -1.21652 -0.00030 -0.00465 -0.01363 -0.01779 -1.23431 D24 3.05034 -0.00032 -0.00135 -0.01738 -0.01166 3.03868 D25 -0.07155 -0.00001 0.00512 -0.00300 0.00125 -0.07030 D26 -1.98197 0.00014 -0.01342 0.00152 -0.00968 -1.99165 D27 0.19305 0.00006 -0.01349 0.00881 -0.00319 0.18986 D28 2.21454 0.00038 -0.02322 0.00853 -0.01240 2.20214 D29 -0.15478 -0.00018 -0.06521 -0.19093 -0.25702 -0.41181 D30 -1.98197 0.00014 -0.01342 0.00152 -0.00968 -1.99165 D31 2.21454 0.00038 -0.02322 0.00853 -0.01240 2.20214 D32 -0.15478 -0.00018 -0.06521 -0.19093 -0.25702 -0.41181 D33 0.19305 0.00006 -0.01349 0.00881 -0.00319 0.18986 D34 -3.03978 0.00015 -0.00342 -0.01529 -0.01883 -3.05861 D35 -1.02835 0.00012 -0.00336 -0.01372 -0.01702 -1.04537 D36 1.12975 0.00025 -0.00388 -0.01827 -0.02225 1.10750 D37 1.08531 0.00003 -0.00290 -0.01074 -0.01360 1.07171 D38 3.09674 0.00000 -0.00284 -0.00917 -0.01179 3.08495 D39 -1.02835 0.00012 -0.00336 -0.01372 -0.01702 -1.04537 D40 -0.92613 0.00005 -0.00295 -0.01231 -0.01541 -0.94154 D41 1.08531 0.00003 -0.00290 -0.01074 -0.01360 1.07171 D42 -3.03978 0.00015 -0.00342 -0.01529 -0.01883 -3.05861 D43 2.60032 0.00008 -0.00314 -0.00186 -0.00506 2.59526 D44 0.58491 0.00012 -0.00331 -0.00339 -0.00674 0.57817 D45 -1.57093 0.00020 -0.00667 0.00105 -0.00516 -1.57609 D46 0.49934 0.00003 -0.00079 -0.00723 -0.00806 0.49128 D47 -1.51607 0.00008 -0.00096 -0.00877 -0.00974 -1.52581 D48 2.61127 0.00016 -0.00432 -0.00432 -0.00816 2.60311 D49 -1.52684 0.00002 -0.00237 -0.00842 -0.01104 -1.53788 D50 2.74094 0.00006 -0.00254 -0.00996 -0.01272 2.72822 D51 0.58510 0.00014 -0.00591 -0.00552 -0.01114 0.57396 D52 1.51331 -0.00071 0.01347 0.00728 0.02116 1.53447 D53 2.62612 0.00030 0.00798 0.01992 0.02645 2.65257 D54 -1.57103 0.00014 0.00537 0.02046 0.02300 -1.54803 D55 0.52569 0.00020 0.00667 0.01609 0.02251 0.54820 D56 -2.65020 -0.00070 0.01318 0.00860 0.02307 -2.62713 D57 -1.53739 0.00031 0.00769 0.02124 0.02836 -1.50903 D58 0.54865 0.00015 0.00508 0.02178 0.02491 0.57356 D59 2.64537 0.00022 0.00639 0.01741 0.02442 2.66979 D60 -0.63202 -0.00065 0.01383 0.00867 0.02377 -0.60825 D61 0.48080 0.00036 0.00834 0.02130 0.02905 0.50985 D62 2.56684 0.00020 0.00573 0.02184 0.02560 2.59244 D63 -1.61963 0.00027 0.00704 0.01747 0.02512 -1.59452 D64 -0.07155 -0.00001 0.00512 -0.00300 0.00125 -0.07030 D65 0.91524 -0.00009 0.00005 -0.01393 -0.01392 0.90132 D66 -1.21652 -0.00030 -0.00465 -0.01363 -0.01779 -1.23431 D67 3.05034 -0.00032 -0.00135 -0.01738 -0.01166 3.03868 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.062614 0.001800 NO RMS Displacement 0.016990 0.001200 NO Predicted change in Energy=-1.212636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255922 2.547128 0.117669 2 1 0 -0.435584 2.841690 1.144334 3 1 0 0.411021 3.293711 -0.300022 4 6 0 -1.581294 2.581021 -0.686499 5 1 0 -2.094228 1.628188 -0.675885 6 1 0 -2.259261 3.325179 -0.281931 7 1 0 -1.403969 2.836572 -1.725441 8 6 0 0.454333 1.169680 0.107702 9 1 0 0.271529 0.675870 -0.842373 10 1 0 1.526542 1.327827 0.176398 11 6 0 0.050248 0.216655 1.261228 12 1 0 0.675726 -0.668008 1.187001 13 1 0 0.286493 0.687595 2.211129 14 6 0 -1.436619 -0.220546 1.258417 15 1 0 -1.513936 -1.219456 1.674187 16 1 0 -1.779398 -0.291531 0.233454 17 6 0 -2.371754 0.712934 2.069949 18 1 0 -3.380379 0.690545 1.670874 19 1 0 -2.428473 0.405770 3.108497 20 1 0 -2.036665 1.741875 2.059913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083091 0.000000 3 H 1.084741 1.734135 0.000000 4 C 1.550628 2.175442 2.150956 0.000000 5 H 2.203077 2.745338 3.031751 1.082176 0.000000 6 H 2.185958 2.365120 2.670529 1.084936 1.749918 7 H 2.190626 3.028762 2.352654 1.084505 1.743048 8 C 1.549814 2.159207 2.163243 2.601234 2.705439 9 H 2.168293 3.022878 2.677068 2.662114 2.555667 10 H 2.160399 2.660568 2.309992 3.460308 3.731833 11 C 2.613919 2.672172 3.469284 3.470706 3.216148 12 H 3.514050 3.681686 4.239873 4.377252 4.051606 13 H 2.852131 2.509895 3.621218 3.933184 3.858418 14 C 3.217977 3.223720 4.265267 3.413563 2.755321 15 H 4.265267 4.235150 5.288822 4.474483 3.737466 16 H 3.223720 3.528826 4.235150 3.022766 2.147403 17 C 3.413563 3.022766 4.474483 3.422365 2.907630 18 H 3.952414 3.684628 5.003560 3.516790 2.835601 19 H 4.272054 3.709885 5.293479 4.455494 3.990936 20 H 2.755321 2.147403 3.737466 2.907630 2.738764 6 7 8 9 10 6 H 0.000000 7 H 1.747565 0.000000 8 C 3.487346 3.097132 0.000000 9 H 3.706458 2.873279 1.086236 0.000000 10 H 4.304856 3.805417 1.085984 1.742986 0.000000 11 C 4.168704 4.230709 1.549892 2.164482 2.142662 12 H 5.168893 5.008945 2.142662 2.467336 2.393442 13 H 4.433177 4.792947 2.164482 3.053561 2.467336 14 C 3.952414 4.272054 2.613919 2.852131 3.514050 15 H 5.003560 5.293479 3.469284 3.621218 4.239873 16 H 3.684628 3.709885 2.672172 2.509895 3.681686 17 C 3.516790 4.455494 3.470706 3.933184 4.377252 18 H 3.465783 4.477341 4.168704 4.433177 5.168893 19 H 4.477341 5.506847 4.230709 4.792947 5.008945 20 H 2.835601 3.990936 3.216148 3.858418 4.051606 11 12 13 14 15 11 C 0.000000 12 H 1.085984 0.000000 13 H 1.086236 1.742986 0.000000 14 C 1.549814 2.160399 2.168293 0.000000 15 H 2.163243 2.309992 2.677068 1.084741 0.000000 16 H 2.159207 2.660568 3.022878 1.083091 1.734135 17 C 2.601234 3.460308 2.662114 1.550628 2.150956 18 H 3.487346 4.304856 3.706458 2.185958 2.670529 19 H 3.097132 3.805417 2.873279 2.190626 2.352654 20 H 2.705439 3.731833 2.555667 2.203077 3.031751 16 17 18 19 20 16 H 0.000000 17 C 2.175442 0.000000 18 H 2.365120 1.084936 0.000000 19 H 3.028762 1.084505 1.747565 0.000000 20 H 2.745338 1.082176 1.749918 1.743048 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246270 -1.590030 0.058587 2 1 0 1.237256 -1.257915 -0.225549 3 1 0 0.351963 -2.620884 0.379263 4 6 0 -0.698310 -1.562212 -1.170819 5 1 0 -1.221153 -0.619671 -1.267542 6 1 0 -0.142846 -1.726994 -2.088094 7 1 0 -1.451442 -2.339798 -1.105225 8 6 0 -0.246270 -0.734773 1.253520 9 1 0 -1.332058 -0.746110 1.282585 10 1 0 0.095780 -1.192882 2.176829 11 6 0 0.246270 0.734773 1.253520 12 1 0 -0.095780 1.192882 2.176829 13 1 0 1.332058 0.746110 1.282585 14 6 0 -0.246270 1.590030 0.058587 15 1 0 -0.351963 2.620884 0.379263 16 1 0 -1.237256 1.257915 -0.225549 17 6 0 0.698310 1.562212 -1.170819 18 1 0 0.142846 1.726994 -2.088094 19 1 0 1.451442 2.339798 -1.105225 20 1 0 1.221153 0.619671 -1.267542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1297661 2.5282832 1.8422018 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.9678532433 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.054823140 A.U. after 8 cycles Convg = 0.5391D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289900 0.000465285 -0.000785364 2 1 0.000030898 0.000203325 -0.000198104 3 1 0.000197470 -0.000181214 -0.000163742 4 6 -0.002966072 0.001146141 -0.000727701 5 1 0.000931555 0.001177597 0.002175867 6 1 0.000359697 0.000483375 -0.000483041 7 1 0.002467557 -0.000739340 -0.000040924 8 6 -0.000287689 -0.000307257 0.000546554 9 1 0.000035867 -0.000019657 -0.000110556 10 1 -0.000064610 0.000092593 0.000210389 11 6 0.000020639 0.000421540 -0.000545684 12 1 -0.000112747 -0.000016693 -0.000209811 13 1 0.000039592 -0.000012635 0.000110310 14 6 -0.000132115 -0.000532809 0.000784850 15 1 0.000268326 -0.000018121 0.000162225 16 1 -0.000124662 -0.000163199 0.000198409 17 6 -0.002872908 0.001352620 0.000746721 18 1 -0.000098677 -0.000595077 0.000482191 19 1 0.002238682 -0.001274671 0.000025595 20 1 -0.000220703 -0.001481802 -0.002178183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966072 RMS 0.000939991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001529841 RMS 0.000459825 Search for a local minimum. Step number 18 out of a maximum of 120 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 17 18 DE= 6.75D-06 DEPred=-1.21D-05 R=-5.57D-01 Trust test=-5.57D-01 RLast= 3.93D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00278 0.00413 0.00599 0.01052 Eigenvalues --- 0.02002 0.02492 0.03206 0.03868 0.04243 Eigenvalues --- 0.04551 0.04768 0.04808 0.05042 0.05250 Eigenvalues --- 0.05447 0.06048 0.06566 0.07142 0.07650 Eigenvalues --- 0.08442 0.08628 0.08646 0.08684 0.08901 Eigenvalues --- 0.09007 0.09087 0.10487 0.11838 0.12428 Eigenvalues --- 0.14441 0.14743 0.17008 0.17711 0.18780 Eigenvalues --- 0.26759 0.27701 0.27727 0.34942 0.36625 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37358 0.37462 Eigenvalues --- 0.38223 0.43061 0.48508 0.51108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.52453829D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46704 -0.55953 3.18576 -2.72911 0.63584 Iteration 1 RMS(Cart)= 0.00478696 RMS(Int)= 0.00114381 Iteration 2 RMS(Cart)= 0.00013715 RMS(Int)= 0.00054399 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00054399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054399 ClnCor: largest displacement from symmetrization is 8.22D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04675 -0.00014 0.00053 -0.00064 -0.00011 2.04664 R2 2.04986 0.00006 0.00019 -0.00023 -0.00004 2.04982 R3 2.93026 -0.00028 -0.00051 -0.00170 -0.00211 2.92815 R4 2.92872 0.00018 -0.00075 -0.00029 -0.00095 2.92778 R5 2.04502 -0.00023 0.00092 -0.00069 0.00023 2.04525 R6 2.05023 -0.00007 -0.00030 0.00015 -0.00015 2.05008 R7 2.04942 0.00027 -0.00096 0.00083 -0.00013 2.04929 R8 5.49462 0.00027 -0.03676 0.02134 -0.01562 5.47900 R9 5.49462 0.00027 -0.03676 0.02134 -0.01562 5.47900 R10 2.05269 0.00010 0.00074 -0.00038 0.00036 2.05305 R11 2.05221 -0.00004 -0.00031 0.00015 -0.00016 2.05206 R12 2.92887 -0.00005 -0.00274 -0.00001 -0.00242 2.92645 R13 2.05221 -0.00004 -0.00031 0.00015 -0.00016 2.05206 R14 2.05269 0.00010 0.00074 -0.00038 0.00036 2.05305 R15 2.92872 0.00018 -0.00075 -0.00029 -0.00095 2.92778 R16 2.04986 0.00006 0.00019 -0.00023 -0.00004 2.04982 R17 2.04675 -0.00014 0.00053 -0.00064 -0.00011 2.04664 R18 2.93026 -0.00028 -0.00051 -0.00170 -0.00211 2.92815 R19 2.05023 -0.00007 -0.00030 0.00015 -0.00015 2.05008 R20 2.04942 0.00027 -0.00096 0.00083 -0.00013 2.04929 R21 2.04502 -0.00023 0.00092 -0.00069 0.00023 2.04525 A1 1.85439 0.00004 -0.00083 0.00019 -0.00061 1.85378 A2 1.92182 -0.00025 -0.00111 0.00142 0.00022 1.92204 A3 1.90057 -0.00007 0.00184 -0.00141 0.00024 1.90081 A4 1.88682 0.00014 0.00069 -0.00050 0.00016 1.88697 A5 1.90442 -0.00012 -0.00088 -0.00011 -0.00093 1.90349 A6 1.99084 0.00025 0.00019 0.00040 0.00081 1.99165 A7 1.96146 -0.00070 -0.00114 -0.00025 -0.00125 1.96020 A8 1.93448 0.00027 -0.00056 0.00127 0.00058 1.93507 A9 1.94144 -0.00050 -0.00525 -0.00486 -0.00888 1.93256 A10 1.20006 0.00046 0.01304 -0.00756 0.00539 1.20545 A11 1.87976 0.00024 -0.00222 0.00338 0.00095 1.88072 A12 1.86959 0.00055 0.00138 -0.00251 -0.00140 1.86819 A13 1.22643 -0.00153 -0.00217 -0.00392 -0.00593 1.22050 A14 1.87316 0.00021 0.00841 0.00326 0.01072 1.88389 A15 1.31591 0.00084 -0.01631 0.01706 0.00052 1.31643 A16 3.08651 -0.00119 0.00869 -0.01622 -0.01108 3.07543 A17 1.90886 0.00152 0.00284 0.00314 0.00577 1.91463 A18 1.90980 0.00001 0.00147 -0.00215 -0.00058 1.90922 A19 1.89931 -0.00032 -0.00258 0.00118 -0.00135 1.89796 A20 2.00671 0.00046 0.00236 -0.00067 0.00142 2.00814 A21 1.86261 0.00012 -0.00108 0.00110 -0.00003 1.86257 A22 1.90451 -0.00021 0.00179 -0.00034 0.00150 1.90601 A23 1.87536 -0.00008 -0.00230 0.00110 -0.00109 1.87427 A24 1.87536 -0.00008 -0.00230 0.00110 -0.00109 1.87427 A25 1.90451 -0.00021 0.00179 -0.00034 0.00150 1.90601 A26 2.00671 0.00046 0.00236 -0.00067 0.00142 2.00814 A27 1.86261 0.00012 -0.00108 0.00110 -0.00003 1.86257 A28 1.89931 -0.00032 -0.00258 0.00118 -0.00135 1.89796 A29 1.90980 0.00001 0.00147 -0.00215 -0.00058 1.90922 A30 1.90442 -0.00012 -0.00088 -0.00011 -0.00093 1.90349 A31 1.90057 -0.00007 0.00184 -0.00141 0.00024 1.90081 A32 1.99084 0.00025 0.00019 0.00040 0.00081 1.99165 A33 1.85439 0.00004 -0.00083 0.00019 -0.00061 1.85378 A34 1.88682 0.00014 0.00069 -0.00050 0.00016 1.88697 A35 1.92182 -0.00025 -0.00111 0.00142 0.00022 1.92204 A36 1.20006 0.00046 0.01304 -0.00756 0.00539 1.20545 A37 1.31591 0.00084 -0.01631 0.01706 0.00052 1.31643 A38 3.08651 -0.00119 0.00869 -0.01622 -0.01108 3.07543 A39 1.22643 -0.00153 -0.00217 -0.00392 -0.00593 1.22050 A40 1.93448 0.00027 -0.00056 0.00127 0.00058 1.93507 A41 1.94144 -0.00050 -0.00525 -0.00486 -0.00888 1.93256 A42 1.96146 -0.00070 -0.00114 -0.00025 -0.00125 1.96020 A43 1.87316 0.00021 0.00841 0.00326 0.01072 1.88389 A44 1.87976 0.00024 -0.00222 0.00338 0.00095 1.88072 A45 1.86959 0.00055 0.00138 -0.00251 -0.00140 1.86819 A46 1.90886 0.00152 0.00284 0.00314 0.00577 1.91463 D1 -1.59452 0.00014 -0.02358 0.01922 -0.00421 -1.59873 D2 0.50985 0.00015 -0.02759 0.02427 -0.00344 0.50641 D3 2.59244 0.00026 -0.02087 0.02602 0.00459 2.59703 D4 -0.60825 -0.00100 -0.01595 0.00860 -0.00700 -0.61525 D5 2.66979 0.00014 -0.02238 0.01851 -0.00369 2.66609 D6 -1.50903 0.00016 -0.02639 0.02356 -0.00292 -1.51195 D7 0.57356 0.00027 -0.01967 0.02531 0.00511 0.57867 D8 -2.62713 -0.00100 -0.01475 0.00789 -0.00648 -2.63361 D9 0.54820 0.00004 -0.02188 0.01876 -0.00315 0.54504 D10 2.65257 0.00005 -0.02590 0.02380 -0.00238 2.65019 D11 -1.54803 0.00016 -0.01917 0.02555 0.00565 -1.54238 D12 1.53447 -0.00110 -0.01426 0.00814 -0.00594 1.52852 D13 2.72822 0.00009 0.01264 -0.00676 0.00584 2.73406 D14 -1.52581 0.00006 0.01070 -0.00598 0.00473 -1.52109 D15 0.57817 0.00003 0.00741 -0.00413 0.00327 0.58144 D16 -1.53788 0.00005 0.01217 -0.00737 0.00474 -1.53314 D17 0.49128 0.00001 0.01022 -0.00659 0.00363 0.49490 D18 2.59526 -0.00002 0.00693 -0.00474 0.00217 2.59743 D19 0.57396 0.00030 0.01256 -0.00783 0.00481 0.57877 D20 2.60311 0.00026 0.01062 -0.00704 0.00369 2.60681 D21 -1.57609 0.00024 0.00733 -0.00519 0.00224 -1.57385 D22 0.90132 -0.00008 0.01925 -0.01669 0.00245 0.90377 D23 -1.23431 -0.00014 0.02220 -0.02045 0.00186 -1.23245 D24 3.03868 -0.00077 0.01285 -0.02464 -0.01035 3.02834 D25 -0.07030 -0.00005 0.00324 -0.00415 -0.00103 -0.07133 D26 -1.99165 0.00028 -0.00134 0.00426 0.00339 -1.98825 D27 0.18986 0.00016 -0.01026 0.01214 0.00224 0.19210 D28 2.20214 0.00070 -0.00347 0.00897 0.00580 2.20793 D29 -0.41181 -0.00018 0.17042 -0.21752 -0.04729 -0.45909 D30 -1.99165 0.00028 -0.00134 0.00426 0.00339 -1.98825 D31 2.20214 0.00070 -0.00347 0.00897 0.00580 2.20793 D32 -0.41181 -0.00018 0.17042 -0.21752 -0.04729 -0.45909 D33 0.18986 0.00016 -0.01026 0.01214 0.00224 0.19210 D34 -3.05861 0.00016 0.01305 -0.00897 0.00408 -3.05453 D35 -1.04537 0.00015 0.01145 -0.00727 0.00423 -1.04114 D36 1.10750 0.00033 0.01650 -0.01086 0.00568 1.11319 D37 1.07171 -0.00002 0.00800 -0.00538 0.00263 1.07433 D38 3.08495 -0.00003 0.00640 -0.00368 0.00278 3.08772 D39 -1.04537 0.00015 0.01145 -0.00727 0.00423 -1.04114 D40 -0.94154 -0.00001 0.00959 -0.00708 0.00248 -0.93906 D41 1.07171 -0.00002 0.00800 -0.00538 0.00263 1.07433 D42 -3.05861 0.00016 0.01305 -0.00897 0.00408 -3.05453 D43 2.59526 -0.00002 0.00693 -0.00474 0.00217 2.59743 D44 0.57817 0.00003 0.00741 -0.00413 0.00327 0.58144 D45 -1.57609 0.00024 0.00733 -0.00519 0.00224 -1.57385 D46 0.49128 0.00001 0.01022 -0.00659 0.00363 0.49490 D47 -1.52581 0.00006 0.01070 -0.00598 0.00473 -1.52109 D48 2.60311 0.00026 0.01062 -0.00704 0.00369 2.60681 D49 -1.53788 0.00005 0.01217 -0.00737 0.00474 -1.53314 D50 2.72822 0.00009 0.01264 -0.00676 0.00584 2.73406 D51 0.57396 0.00030 0.01256 -0.00783 0.00481 0.57877 D52 1.53447 -0.00110 -0.01426 0.00814 -0.00594 1.52852 D53 2.65257 0.00005 -0.02590 0.02380 -0.00238 2.65019 D54 -1.54803 0.00016 -0.01917 0.02555 0.00565 -1.54238 D55 0.54820 0.00004 -0.02188 0.01876 -0.00315 0.54504 D56 -2.62713 -0.00100 -0.01475 0.00789 -0.00648 -2.63361 D57 -1.50903 0.00016 -0.02639 0.02356 -0.00292 -1.51195 D58 0.57356 0.00027 -0.01967 0.02531 0.00511 0.57867 D59 2.66979 0.00014 -0.02238 0.01851 -0.00369 2.66609 D60 -0.60825 -0.00100 -0.01595 0.00860 -0.00700 -0.61525 D61 0.50985 0.00015 -0.02759 0.02427 -0.00344 0.50641 D62 2.59244 0.00026 -0.02087 0.02602 0.00459 2.59703 D63 -1.59452 0.00014 -0.02358 0.01922 -0.00421 -1.59873 D64 -0.07030 -0.00005 0.00324 -0.00415 -0.00103 -0.07133 D65 0.90132 -0.00008 0.01925 -0.01669 0.00245 0.90377 D66 -1.23431 -0.00014 0.02220 -0.02045 0.00186 -1.23245 D67 3.03868 -0.00077 0.01285 -0.02464 -0.01035 3.02834 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.016677 0.001800 NO RMS Displacement 0.004779 0.001200 NO Predicted change in Energy=-1.167589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254654 2.548567 0.116151 2 1 0 -0.428668 2.847219 1.142547 3 1 0 0.413548 3.291318 -0.306276 4 6 0 -1.582195 2.585232 -0.682141 5 1 0 -2.095994 1.632757 -0.668987 6 1 0 -2.257179 3.330919 -0.275615 7 1 0 -1.398155 2.832686 -1.721802 8 6 0 0.451335 1.169482 0.107350 9 1 0 0.267121 0.676021 -0.842853 10 1 0 1.523745 1.326004 0.175304 11 6 0 0.048324 0.218960 1.261595 12 1 0 0.675120 -0.664729 1.188106 13 1 0 0.283343 0.690679 2.211633 14 6 0 -1.436775 -0.222460 1.259932 15 1 0 -1.510425 -1.219647 1.680422 16 1 0 -1.778612 -0.300357 0.235215 17 6 0 -2.375446 0.710688 2.065605 18 1 0 -3.383128 0.685090 1.664560 19 1 0 -2.421668 0.404256 3.104818 20 1 0 -2.041227 1.740014 2.053036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083035 0.000000 3 H 1.084720 1.733678 0.000000 4 C 1.549509 2.174569 2.150075 0.000000 5 H 2.201291 2.745279 3.029883 1.082299 0.000000 6 H 2.185329 2.364023 2.671197 1.084858 1.750565 7 H 2.183206 3.024007 2.344425 1.084435 1.742191 8 C 1.549314 2.158898 2.162106 2.600555 2.703000 9 H 2.167571 3.023250 2.673786 2.662871 2.555364 10 H 2.158903 2.657361 2.308011 3.459440 3.729536 11 C 2.613600 2.673843 3.468572 3.469286 3.213109 12 H 3.512668 3.681603 4.236969 4.376704 4.050470 13 H 2.851707 2.510094 3.622174 3.929821 3.853146 14 C 3.222457 3.233108 4.268880 3.417005 2.756289 15 H 4.268880 4.242512 5.291261 4.479281 3.741500 16 H 3.233108 3.542998 4.242512 3.034262 2.157601 17 C 3.417005 3.034262 4.479281 3.419543 2.899362 18 H 3.956952 3.698126 5.009129 3.515809 2.828468 19 H 4.269209 3.713572 5.292366 4.449992 3.982070 20 H 2.756289 2.157601 3.741500 2.899362 2.724687 6 7 8 9 10 6 H 0.000000 7 H 1.754314 0.000000 8 C 3.486334 3.087501 0.000000 9 H 3.707066 2.863023 1.086427 0.000000 10 H 4.303301 3.795603 1.085901 1.743051 0.000000 11 C 4.166851 4.221910 1.548609 2.164597 2.140664 12 H 5.167791 4.999795 2.140664 2.467564 2.389342 13 H 4.428490 4.784093 2.164597 3.054564 2.467564 14 C 3.956952 4.269209 2.613600 2.851707 3.512668 15 H 5.009129 5.292366 3.468572 3.622174 4.236969 16 H 3.698126 3.713572 2.673843 2.510094 3.681603 17 C 3.515809 4.449992 3.469286 3.929821 4.376704 18 H 3.468783 4.474342 4.166851 4.428490 5.167791 19 H 4.474342 5.499192 4.221910 4.784093 4.999795 20 H 2.828468 3.982070 3.213109 3.853146 4.050470 11 12 13 14 15 11 C 0.000000 12 H 1.085901 0.000000 13 H 1.086427 1.743051 0.000000 14 C 1.549314 2.158903 2.167571 0.000000 15 H 2.162106 2.308011 2.673786 1.084720 0.000000 16 H 2.158898 2.657361 3.023250 1.083035 1.733678 17 C 2.600555 3.459440 2.662871 1.549509 2.150075 18 H 3.486334 4.303301 3.707066 2.185329 2.671197 19 H 3.087501 3.795603 2.863023 2.183206 2.344425 20 H 2.703000 3.729536 2.555364 2.201291 3.029883 16 17 18 19 20 16 H 0.000000 17 C 2.174569 0.000000 18 H 2.364023 1.084858 0.000000 19 H 3.024007 1.084435 1.754314 0.000000 20 H 2.745279 1.082299 1.750565 1.742191 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246812 -1.592213 0.060106 2 1 0 1.240329 -1.264829 -0.220446 3 1 0 0.347521 -2.622707 0.383461 4 6 0 -0.691846 -1.563543 -1.172402 5 1 0 -1.213059 -0.620055 -1.270070 6 1 0 -0.133301 -1.729261 -2.087542 7 1 0 -1.447482 -2.337749 -1.097449 8 6 0 -0.246812 -0.733915 1.251757 9 1 0 -1.332823 -0.745770 1.279389 10 1 0 0.094173 -1.190953 2.175892 11 6 0 0.246812 0.733915 1.251757 12 1 0 -0.094173 1.190953 2.175892 13 1 0 1.332823 0.745770 1.279389 14 6 0 -0.246812 1.592213 0.060106 15 1 0 -0.347521 2.622707 0.383461 16 1 0 -1.240329 1.264829 -0.220446 17 6 0 0.691846 1.563543 -1.172402 18 1 0 0.133301 1.729261 -2.087542 19 1 0 1.447482 2.337749 -1.097449 20 1 0 1.213059 0.620055 -1.270070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1362689 2.5280372 1.8415972 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.0315573549 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) 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=6631518. SCF Done: E(RHF) = -234.054959282 A.U. after 8 cycles Convg = 0.2550D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559006 0.000649465 0.000170078 2 1 0.000074163 0.000145348 0.000030389 3 1 0.000158441 -0.000108599 -0.000183962 4 6 -0.002112159 0.000063057 -0.001071076 5 1 0.000780683 0.001245924 0.002284253 6 1 0.000460202 0.000691155 -0.001281171 7 1 0.001199061 -0.000032045 -0.000064498 8 6 -0.000045002 0.000104081 0.000179540 9 1 0.000041848 -0.000114620 0.000058804 10 1 0.000049725 0.000079056 0.000108117 11 6 -0.000107351 -0.000038882 -0.000179044 12 1 -0.000023454 -0.000090299 -0.000108203 13 1 0.000111485 0.000049002 -0.000059304 14 6 -0.000084818 -0.000852391 -0.000171622 15 1 0.000188963 -0.000040071 0.000182830 16 1 -0.000054109 -0.000153930 -0.000030454 17 6 -0.001497965 0.001481878 0.001082835 18 1 -0.000175202 -0.000813119 0.001280243 19 1 0.000851376 -0.000845429 0.000057819 20 1 -0.000374892 -0.001419580 -0.002285575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285575 RMS 0.000768357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001443580 RMS 0.000432815 Search for a local minimum. Step number 19 out of a maximum of 120 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 17 18 19 DE= -1.36D-04 DEPred=-1.17D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 8.45D-02 DXNew= 2.0182D+00 2.5356D-01 Trust test= 1.17D+00 RLast= 8.45D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00300 0.00432 0.00737 0.01051 Eigenvalues --- 0.01840 0.02480 0.03201 0.04015 0.04212 Eigenvalues --- 0.04229 0.04550 0.04761 0.04949 0.05136 Eigenvalues --- 0.05445 0.06043 0.06539 0.07054 0.07675 Eigenvalues --- 0.08390 0.08635 0.08659 0.08690 0.08858 Eigenvalues --- 0.09054 0.09057 0.10452 0.11794 0.12438 Eigenvalues --- 0.14728 0.14857 0.16333 0.17001 0.18764 Eigenvalues --- 0.26785 0.27701 0.27736 0.34917 0.36723 Eigenvalues --- 0.37181 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37364 0.37467 Eigenvalues --- 0.38259 0.44753 0.48473 0.51106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.65294232D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.24869 0.68513 -6.41055 2.78965 -0.31293 Iteration 1 RMS(Cart)= 0.03234099 RMS(Int)= 0.07545103 Iteration 2 RMS(Cart)= 0.00616596 RMS(Int)= 0.05068862 Iteration 3 RMS(Cart)= 0.00583364 RMS(Int)= 0.02689861 Iteration 4 RMS(Cart)= 0.00565154 RMS(Int)= 0.00651707 Iteration 5 RMS(Cart)= 0.00095921 RMS(Int)= 0.00583305 Iteration 6 RMS(Cart)= 0.00011203 RMS(Int)= 0.00583215 Iteration 7 RMS(Cart)= 0.00000231 RMS(Int)= 0.00583215 Iteration 8 RMS(Cart)= 0.00000012 RMS(Int)= 0.00583215 ClnCor: largest displacement from symmetrization is 3.26D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04664 0.00006 -0.00086 -0.00058 -0.00144 2.04520 R2 2.04982 0.00009 -0.00017 0.00009 -0.00008 2.04975 R3 2.92815 0.00056 -0.00280 -0.00081 -0.00175 2.92640 R4 2.92778 0.00030 -0.00017 -0.00138 -0.00488 2.92289 R5 2.04525 -0.00019 0.00107 -0.00136 0.00181 2.04706 R6 2.05008 -0.00029 -0.00033 0.00022 -0.00011 2.04998 R7 2.04929 0.00026 0.00115 -0.00066 0.00049 2.04977 R8 5.47900 0.00043 -0.03572 0.07202 0.03719 5.51619 R9 5.47900 0.00043 -0.03572 0.07202 0.03719 5.51619 R10 2.05305 -0.00001 -0.00027 0.00105 0.00077 2.05382 R11 2.05206 0.00007 -0.00053 -0.00001 -0.00054 2.05151 R12 2.92645 0.00012 -0.00126 -0.00343 -0.00806 2.91838 R13 2.05206 0.00007 -0.00053 -0.00001 -0.00054 2.05151 R14 2.05305 -0.00001 -0.00027 0.00105 0.00077 2.05382 R15 2.92778 0.00030 -0.00017 -0.00138 -0.00488 2.92289 R16 2.04982 0.00009 -0.00017 0.00009 -0.00008 2.04975 R17 2.04664 0.00006 -0.00086 -0.00058 -0.00144 2.04520 R18 2.92815 0.00056 -0.00280 -0.00081 -0.00175 2.92640 R19 2.05008 -0.00029 -0.00033 0.00022 -0.00011 2.04998 R20 2.04929 0.00026 0.00115 -0.00066 0.00049 2.04977 R21 2.04525 -0.00019 0.00107 -0.00136 0.00181 2.04706 A1 1.85378 0.00001 -0.00019 -0.00204 -0.00254 1.85124 A2 1.92204 -0.00010 -0.00102 0.00692 0.00811 1.93016 A3 1.90081 0.00004 -0.00054 0.00115 0.00083 1.90164 A4 1.88697 0.00014 0.00117 -0.00375 -0.00359 1.88339 A5 1.90349 -0.00012 0.00214 -0.00049 0.00268 1.90616 A6 1.99165 0.00002 -0.00141 -0.00193 -0.00540 1.98625 A7 1.96020 -0.00069 0.00026 -0.00062 0.00167 1.96187 A8 1.93507 0.00034 0.00134 0.00189 0.00061 1.93568 A9 1.93256 -0.00034 -0.02439 -0.01030 -0.05612 1.87643 A10 1.20545 0.00027 -0.00089 -0.02433 -0.03131 1.17414 A11 1.88072 0.00024 0.00489 0.00328 0.00960 1.89032 A12 1.86819 0.00075 0.00531 -0.00137 0.02418 1.89237 A13 1.22050 -0.00144 -0.00166 -0.00785 0.00121 1.22171 A14 1.88389 -0.00027 0.01395 0.00769 0.02230 1.90619 A15 1.31643 0.00105 0.00996 0.03982 0.04619 1.36262 A16 3.07543 -0.00086 -0.02471 -0.03643 -0.06504 3.01039 A17 1.91463 0.00144 0.00145 0.00602 -0.00302 1.91161 A18 1.90922 0.00011 0.00002 -0.00185 -0.00334 1.90589 A19 1.89796 -0.00030 0.00037 0.00133 0.00474 1.90270 A20 2.00814 0.00043 -0.00351 0.00027 -0.00576 2.00238 A21 1.86257 0.00009 0.00191 -0.00161 -0.00007 1.86251 A22 1.90601 -0.00035 -0.00027 0.00334 0.00553 1.91155 A23 1.87427 0.00001 0.00186 -0.00163 -0.00068 1.87359 A24 1.87427 0.00001 0.00186 -0.00163 -0.00068 1.87359 A25 1.90601 -0.00035 -0.00027 0.00334 0.00553 1.91155 A26 2.00814 0.00043 -0.00351 0.00027 -0.00576 2.00238 A27 1.86257 0.00009 0.00191 -0.00161 -0.00007 1.86251 A28 1.89796 -0.00030 0.00037 0.00133 0.00474 1.90270 A29 1.90922 0.00011 0.00002 -0.00185 -0.00334 1.90589 A30 1.90349 -0.00012 0.00214 -0.00049 0.00268 1.90616 A31 1.90081 0.00004 -0.00054 0.00115 0.00083 1.90164 A32 1.99165 0.00002 -0.00141 -0.00193 -0.00540 1.98625 A33 1.85378 0.00001 -0.00019 -0.00204 -0.00254 1.85124 A34 1.88697 0.00014 0.00117 -0.00375 -0.00359 1.88339 A35 1.92204 -0.00010 -0.00102 0.00692 0.00811 1.93016 A36 1.20545 0.00027 -0.00089 -0.02433 -0.03131 1.17414 A37 1.31643 0.00105 0.00996 0.03982 0.04619 1.36262 A38 3.07543 -0.00086 -0.02471 -0.03643 -0.06504 3.01039 A39 1.22050 -0.00144 -0.00166 -0.00785 0.00121 1.22171 A40 1.93507 0.00034 0.00134 0.00189 0.00061 1.93568 A41 1.93256 -0.00034 -0.02439 -0.01030 -0.05612 1.87643 A42 1.96020 -0.00069 0.00026 -0.00062 0.00167 1.96187 A43 1.88389 -0.00027 0.01395 0.00769 0.02230 1.90619 A44 1.88072 0.00024 0.00489 0.00328 0.00960 1.89032 A45 1.86819 0.00075 0.00531 -0.00137 0.02418 1.89237 A46 1.91463 0.00144 0.00145 0.00602 -0.00302 1.91161 D1 -1.59873 0.00032 0.01210 0.04501 0.05784 -1.54089 D2 0.50641 0.00039 0.01953 0.05011 0.07175 0.57817 D3 2.59703 0.00006 0.02198 0.05424 0.06400 2.66103 D4 -0.61525 -0.00085 0.00866 0.01702 0.03399 -0.58126 D5 2.66609 0.00028 0.01222 0.04583 0.05854 2.72463 D6 -1.51195 0.00035 0.01964 0.05093 0.07245 -1.43950 D7 0.57867 0.00001 0.02210 0.05505 0.06470 0.64337 D8 -2.63361 -0.00090 0.00877 0.01784 0.03469 -2.59892 D9 0.54504 0.00031 0.00957 0.05045 0.06124 0.60628 D10 2.65019 0.00039 0.01699 0.05555 0.07515 2.72534 D11 -1.54238 0.00005 0.01945 0.05967 0.06740 -1.47498 D12 1.52852 -0.00086 0.00612 0.02246 0.03739 1.56591 D13 2.73406 0.00008 -0.00402 -0.00276 -0.00774 2.72632 D14 -1.52109 0.00007 -0.00152 -0.00497 -0.00702 -1.52811 D15 0.58144 0.00014 -0.00125 -0.00591 -0.00825 0.57319 D16 -1.53314 0.00005 -0.00338 -0.00483 -0.00885 -1.54199 D17 0.49490 0.00004 -0.00088 -0.00704 -0.00813 0.48677 D18 2.59743 0.00011 -0.00061 -0.00797 -0.00936 2.58807 D19 0.57877 0.00016 -0.00130 -0.01130 -0.01513 0.56364 D20 2.60681 0.00015 0.00120 -0.01351 -0.01441 2.59239 D21 -1.57385 0.00022 0.00147 -0.01445 -0.01564 -1.58949 D22 0.90377 -0.00021 -0.00403 -0.04659 -0.05034 0.85344 D23 -1.23245 -0.00036 -0.00929 -0.05083 -0.05888 -1.29133 D24 3.02834 -0.00055 -0.03054 -0.06069 -0.10297 2.92537 D25 -0.07133 0.00001 -0.00146 -0.00961 -0.00902 -0.08035 D26 -1.98825 0.00004 0.00036 0.00665 0.00161 -1.98664 D27 0.19210 0.00000 0.00259 0.02885 0.02592 0.21802 D28 2.20793 0.00039 0.00496 0.01524 0.01271 2.22065 D29 -0.45909 -0.00008 -0.23312 -0.48048 -0.70516 -1.16425 D30 -1.98825 0.00004 0.00036 0.00665 0.00161 -1.98664 D31 2.20793 0.00039 0.00496 0.01524 0.01271 2.22065 D32 -0.45909 -0.00008 -0.23312 -0.48048 -0.70516 -1.16425 D33 0.19210 0.00000 0.00259 0.02885 0.02592 0.21802 D34 -3.05453 0.00017 -0.00581 -0.02962 -0.03809 -3.09262 D35 -1.04114 0.00010 -0.00271 -0.03069 -0.03570 -1.07684 D36 1.11319 0.00028 -0.00532 -0.03030 -0.03993 1.07326 D37 1.07433 -0.00001 -0.00319 -0.03001 -0.03386 1.04047 D38 3.08772 -0.00008 -0.00009 -0.03107 -0.03147 3.05625 D39 -1.04114 0.00010 -0.00271 -0.03069 -0.03570 -1.07684 D40 -0.93906 0.00007 -0.00629 -0.02895 -0.03626 -0.97532 D41 1.07433 -0.00001 -0.00319 -0.03001 -0.03386 1.04047 D42 -3.05453 0.00017 -0.00581 -0.02962 -0.03809 -3.09262 D43 2.59743 0.00011 -0.00061 -0.00797 -0.00936 2.58807 D44 0.58144 0.00014 -0.00125 -0.00591 -0.00825 0.57319 D45 -1.57385 0.00022 0.00147 -0.01445 -0.01564 -1.58949 D46 0.49490 0.00004 -0.00088 -0.00704 -0.00813 0.48677 D47 -1.52109 0.00007 -0.00152 -0.00497 -0.00702 -1.52811 D48 2.60681 0.00015 0.00120 -0.01351 -0.01441 2.59239 D49 -1.53314 0.00005 -0.00338 -0.00483 -0.00885 -1.54199 D50 2.73406 0.00008 -0.00402 -0.00276 -0.00774 2.72632 D51 0.57877 0.00016 -0.00130 -0.01130 -0.01513 0.56364 D52 1.52852 -0.00086 0.00612 0.02246 0.03739 1.56591 D53 2.65019 0.00039 0.01699 0.05555 0.07515 2.72534 D54 -1.54238 0.00005 0.01945 0.05967 0.06740 -1.47498 D55 0.54504 0.00031 0.00957 0.05045 0.06124 0.60628 D56 -2.63361 -0.00090 0.00877 0.01784 0.03469 -2.59892 D57 -1.51195 0.00035 0.01964 0.05093 0.07245 -1.43950 D58 0.57867 0.00001 0.02210 0.05505 0.06470 0.64337 D59 2.66609 0.00028 0.01222 0.04583 0.05854 2.72463 D60 -0.61525 -0.00085 0.00866 0.01702 0.03399 -0.58126 D61 0.50641 0.00039 0.01953 0.05011 0.07175 0.57817 D62 2.59703 0.00006 0.02198 0.05424 0.06400 2.66103 D63 -1.59873 0.00032 0.01210 0.04501 0.05784 -1.54089 D64 -0.07133 0.00001 -0.00146 -0.00961 -0.00902 -0.08035 D65 0.90377 -0.00021 -0.00403 -0.04659 -0.05034 0.85344 D66 -1.23245 -0.00036 -0.00929 -0.05083 -0.05888 -1.29133 D67 3.02834 -0.00055 -0.03054 -0.06069 -0.10297 2.92537 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.206978 0.001800 NO RMS Displacement 0.041078 0.001200 NO Predicted change in Energy=-1.081765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281298 2.542175 0.131364 2 1 0 -0.484743 2.821047 1.157109 3 1 0 0.381239 3.305817 -0.261608 4 6 0 -1.582994 2.563550 -0.707234 5 1 0 -2.108749 1.616893 -0.677782 6 1 0 -2.256503 3.338421 -0.356872 7 1 0 -1.305540 2.769773 -1.735364 8 6 0 0.448413 1.178475 0.116715 9 1 0 0.286722 0.696896 -0.844094 10 1 0 1.517046 1.348134 0.205005 11 6 0 0.039749 0.214887 1.252268 12 1 0 0.654322 -0.675092 1.158496 13 1 0 0.281782 0.662084 2.212815 14 6 0 -1.450631 -0.198737 1.244850 15 1 0 -1.543466 -1.206179 1.635967 16 1 0 -1.798474 -0.241687 0.220901 17 6 0 -2.360175 0.726177 2.090651 18 1 0 -3.387642 0.679230 1.745829 19 1 0 -2.312140 0.380663 3.117721 20 1 0 -2.038509 1.760173 2.061864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082272 0.000000 3 H 1.084680 1.731383 0.000000 4 C 1.548585 2.179044 2.146567 0.000000 5 H 2.202372 2.730239 3.037384 1.083257 0.000000 6 H 2.184907 2.387247 2.639664 1.084802 1.757405 7 H 2.141389 3.007115 2.303155 1.084694 1.758623 8 C 1.546729 2.156674 2.161763 2.593055 2.713395 9 H 2.163151 3.018607 2.674825 2.645556 2.571446 10 H 2.159907 2.661416 2.310910 3.452486 3.741381 11 C 2.603031 2.660116 3.458653 3.462537 3.210414 12 H 3.504453 3.677018 4.235434 4.356068 4.032329 13 H 2.860811 2.522537 3.622427 3.952169 3.870639 14 C 3.181161 3.171708 4.231673 3.385023 2.725096 15 H 4.231673 4.191509 5.259599 4.438807 3.693605 16 H 3.171708 3.461606 4.191509 2.962638 2.087636 17 C 3.385023 2.962638 4.438807 3.436293 2.919043 18 H 3.965657 3.655241 5.013305 3.581192 2.896320 19 H 4.208893 3.624755 5.218302 4.463959 3.996934 20 H 2.725096 2.087636 3.693605 2.919043 2.744289 6 7 8 9 10 6 H 0.000000 7 H 1.768596 0.000000 8 C 3.493740 3.006456 0.000000 9 H 3.699059 2.761608 1.086837 0.000000 10 H 4.303095 3.708515 1.085613 1.743105 0.000000 11 C 4.197448 4.154900 1.544342 2.165193 2.136216 12 H 5.184355 4.907401 2.136216 2.455167 2.397265 13 H 4.495438 4.748690 2.165193 3.057110 2.455167 14 C 3.965657 4.208893 2.603031 2.860811 3.504453 15 H 5.013305 5.218302 3.458653 3.622427 4.235434 16 H 3.655241 3.624755 2.660116 2.522537 3.677018 17 C 3.581192 4.463959 3.462537 3.952169 4.356068 18 H 3.573811 4.563357 4.197448 4.495438 5.184355 19 H 4.563357 5.502138 4.154900 4.748690 4.907401 20 H 2.896320 3.996934 3.210414 3.870639 4.032329 11 12 13 14 15 11 C 0.000000 12 H 1.085613 0.000000 13 H 1.086837 1.743105 0.000000 14 C 1.546729 2.159907 2.163151 0.000000 15 H 2.161763 2.310910 2.674825 1.084680 0.000000 16 H 2.156674 2.661416 3.018607 1.082272 1.731383 17 C 2.593055 3.452486 2.645556 1.548585 2.146567 18 H 3.493740 4.303095 3.699059 2.184907 2.639664 19 H 3.006456 3.708515 2.761608 2.141389 2.303155 20 H 2.713395 3.741381 2.571446 2.202372 3.037384 16 17 18 19 20 16 H 0.000000 17 C 2.179044 0.000000 18 H 2.387247 1.084802 0.000000 19 H 3.007115 1.084694 1.768596 0.000000 20 H 2.730239 1.083257 1.757405 1.758623 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240500 -1.572293 0.042161 2 1 0 1.221232 -1.226487 -0.257664 3 1 0 0.367687 -2.603969 0.352001 4 6 0 -0.734933 -1.553030 -1.160450 5 1 0 -1.234777 -0.598419 -1.271447 6 1 0 -0.213299 -1.774129 -2.085548 7 1 0 -1.486395 -2.314953 -0.983429 8 6 0 -0.240500 -0.733762 1.249586 9 1 0 -1.326138 -0.760158 1.293281 10 1 0 0.120056 -1.192605 2.165020 11 6 0 0.240500 0.733762 1.249586 12 1 0 -0.120056 1.192605 2.165020 13 1 0 1.326138 0.760158 1.293281 14 6 0 -0.240500 1.572293 0.042161 15 1 0 -0.367687 2.603969 0.352001 16 1 0 -1.221232 1.226487 -0.257664 17 6 0 0.734933 1.553030 -1.160450 18 1 0 0.213299 1.774129 -2.085548 19 1 0 1.486395 2.314953 -0.983429 20 1 0 1.234777 0.598419 -1.271447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1578164 2.5402668 1.8623142 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.6975996343 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.054721204 A.U. after 9 cycles Convg = 0.3545D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607743 0.001445215 0.003534637 2 1 0.000030873 0.000383788 0.000273921 3 1 0.000167434 -0.000075069 -0.000445299 4 6 0.004091819 0.000458842 -0.000843986 5 1 0.001151257 0.003118557 0.000730405 6 1 0.000544708 0.000610083 -0.002632022 7 1 -0.005362587 -0.000631976 -0.001545681 8 6 0.001084790 0.001063162 -0.000321042 9 1 0.000025114 -0.000657003 0.000580189 10 1 0.000293560 0.000448070 -0.000251770 11 6 -0.000018378 -0.001519527 0.000317568 12 1 -0.000120072 -0.000522313 0.000251205 13 1 0.000489421 0.000436810 -0.000581865 14 6 -0.000645343 -0.001429124 -0.003534515 15 1 0.000172354 -0.000070342 0.000444192 16 1 -0.000257826 -0.000286665 -0.000273182 17 6 0.002497738 -0.003278810 0.000822522 18 1 -0.000050772 -0.000821460 0.002630413 19 1 -0.003236681 0.004311989 0.001573692 20 1 -0.001465153 -0.002984226 -0.000729383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005362587 RMS 0.001706153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002732961 RMS 0.000738898 Search for a local minimum. Step number 20 out of a maximum of 120 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 19 20 DE= 2.38D-04 DEPred=-1.08D-04 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.08D+00 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00174 0.00423 0.00559 0.00713 0.01105 Eigenvalues --- 0.02070 0.02397 0.03189 0.03649 0.03936 Eigenvalues --- 0.04285 0.04550 0.04790 0.04880 0.05258 Eigenvalues --- 0.05417 0.06241 0.06528 0.07290 0.08300 Eigenvalues --- 0.08400 0.08595 0.08605 0.08640 0.08810 Eigenvalues --- 0.08842 0.09045 0.10275 0.11751 0.12404 Eigenvalues --- 0.14624 0.14731 0.16328 0.17157 0.18648 Eigenvalues --- 0.26793 0.27642 0.27681 0.34833 0.36298 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37368 0.37473 Eigenvalues --- 0.37858 0.44501 0.48167 0.51181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.40929692D-04. EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= -234.054959281691 Crem= 0.192D-02 DidBck=T Rises=T En-DIIS coefs: 0.50660 0.00192 0.00799 0.00231 0.48117 Point # 5 is marked for removal RFO step: Lambda=-1.23775981D-03 EMin= 1.74198684D-03 Iteration 1 RMS(Cart)= 0.02248632 RMS(Int)= 0.10039290 Iteration 2 RMS(Cart)= 0.01384564 RMS(Int)= 0.07689224 Iteration 3 RMS(Cart)= 0.00736538 RMS(Int)= 0.05218187 Iteration 4 RMS(Cart)= 0.00309851 RMS(Int)= 0.02813790 Iteration 5 RMS(Cart)= 0.00265969 RMS(Int)= 0.00537861 Iteration 6 RMS(Cart)= 0.00061282 RMS(Int)= 0.00218698 Iteration 7 RMS(Cart)= 0.00003960 RMS(Int)= 0.00218443 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.00218443 ClnCor: largest displacement from symmetrization is 3.74D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04520 0.00035 0.00123 0.00050 0.00173 2.04693 R2 2.04975 0.00021 0.00008 0.00025 0.00034 2.05008 R3 2.92640 0.00273 0.00133 0.00181 0.00337 2.92978 R4 2.92289 0.00102 0.00237 0.00525 0.00649 2.92938 R5 2.04706 -0.00081 -0.00103 -0.00375 -0.00424 2.04282 R6 2.04998 -0.00075 0.00040 0.00080 0.00120 2.05118 R7 2.04977 -0.00003 -0.00051 -0.00055 -0.00106 2.04871 R8 5.51619 0.00153 -0.01410 0.04087 0.02747 5.54366 R9 5.51619 0.00153 -0.01410 0.04087 0.02747 5.54366 R10 2.05382 -0.00023 -0.00018 -0.00030 -0.00048 2.05334 R11 2.05151 0.00034 0.00039 0.00042 0.00081 2.05233 R12 2.91838 0.00072 0.00311 0.00661 0.00812 2.92650 R13 2.05151 0.00034 0.00039 0.00042 0.00081 2.05233 R14 2.05382 -0.00023 -0.00018 -0.00030 -0.00048 2.05334 R15 2.92289 0.00102 0.00237 0.00525 0.00649 2.92938 R16 2.04975 0.00021 0.00008 0.00025 0.00034 2.05008 R17 2.04520 0.00035 0.00123 0.00050 0.00173 2.04693 R18 2.92640 0.00273 0.00133 0.00181 0.00337 2.92978 R19 2.04998 -0.00075 0.00040 0.00080 0.00120 2.05118 R20 2.04977 -0.00003 -0.00051 -0.00055 -0.00106 2.04871 R21 2.04706 -0.00081 -0.00103 -0.00375 -0.00424 2.04282 A1 1.85124 -0.00009 0.00156 0.00167 0.00317 1.85442 A2 1.93016 0.00026 -0.00572 -0.00542 -0.01065 1.91951 A3 1.90164 0.00051 0.00026 0.00093 0.00147 1.90311 A4 1.88339 0.00014 0.00225 0.00121 0.00319 1.88658 A5 1.90616 0.00000 -0.00407 -0.00124 -0.00536 1.90081 A6 1.98625 -0.00078 0.00548 0.00281 0.00791 1.99415 A7 1.96187 -0.00021 -0.00062 -0.00038 -0.00068 1.96119 A8 1.93568 0.00015 -0.00292 -0.00116 -0.00471 1.93097 A9 1.87643 0.00139 0.02980 0.04664 0.06771 1.94415 A10 1.17414 -0.00037 0.02991 0.00678 0.03481 1.20895 A11 1.89032 0.00006 -0.00685 -0.00550 -0.01162 1.87869 A12 1.89237 0.00054 -0.00605 -0.02052 -0.02084 1.87153 A13 1.22171 -0.00052 -0.00558 -0.00419 -0.00735 1.21436 A14 1.90619 -0.00200 -0.01450 -0.02023 -0.03275 1.87344 A15 1.36262 0.00097 -0.03804 -0.01053 -0.04884 1.31377 A16 3.01039 0.00114 0.03939 0.04077 0.07058 3.08096 A17 1.91161 0.00057 0.00631 0.00423 0.00827 1.91987 A18 1.90589 0.00042 0.00248 0.00302 0.00509 1.91098 A19 1.90270 -0.00030 -0.00546 -0.00415 -0.00901 1.89369 A20 2.00238 0.00020 0.00743 0.00591 0.01304 2.01541 A21 1.86251 0.00003 -0.00059 -0.00048 -0.00111 1.86139 A22 1.91155 -0.00084 -0.00266 -0.00555 -0.00774 1.90381 A23 1.87359 0.00049 -0.00187 0.00078 -0.00139 1.87220 A24 1.87359 0.00049 -0.00187 0.00078 -0.00139 1.87220 A25 1.91155 -0.00084 -0.00266 -0.00555 -0.00774 1.90381 A26 2.00238 0.00020 0.00743 0.00591 0.01304 2.01541 A27 1.86251 0.00003 -0.00059 -0.00048 -0.00111 1.86139 A28 1.90270 -0.00030 -0.00546 -0.00415 -0.00901 1.89369 A29 1.90589 0.00042 0.00248 0.00302 0.00509 1.91098 A30 1.90616 0.00000 -0.00407 -0.00124 -0.00536 1.90081 A31 1.90164 0.00051 0.00026 0.00093 0.00147 1.90311 A32 1.98625 -0.00078 0.00548 0.00281 0.00791 1.99415 A33 1.85124 -0.00009 0.00156 0.00167 0.00317 1.85442 A34 1.88339 0.00014 0.00225 0.00121 0.00319 1.88658 A35 1.93016 0.00026 -0.00572 -0.00542 -0.01065 1.91951 A36 1.17414 -0.00037 0.02991 0.00678 0.03481 1.20895 A37 1.36262 0.00097 -0.03804 -0.01053 -0.04884 1.31377 A38 3.01039 0.00114 0.03939 0.04077 0.07058 3.08096 A39 1.22171 -0.00052 -0.00558 -0.00419 -0.00735 1.21436 A40 1.93568 0.00015 -0.00292 -0.00116 -0.00471 1.93097 A41 1.87643 0.00139 0.02980 0.04664 0.06771 1.94415 A42 1.96187 -0.00021 -0.00062 -0.00038 -0.00068 1.96119 A43 1.90619 -0.00200 -0.01450 -0.02023 -0.03275 1.87344 A44 1.89032 0.00006 -0.00685 -0.00550 -0.01162 1.87869 A45 1.89237 0.00054 -0.00605 -0.02052 -0.02084 1.87153 A46 1.91161 0.00057 0.00631 0.00423 0.00827 1.91987 D1 -1.54089 0.00055 -0.05352 -0.01404 -0.06764 -1.60853 D2 0.57817 0.00059 -0.06478 -0.02222 -0.08633 0.49183 D3 2.66103 -0.00090 -0.06567 -0.01878 -0.08681 2.57422 D4 -0.58126 -0.00029 -0.03775 -0.01397 -0.04991 -0.63117 D5 2.72463 0.00044 -0.05358 -0.01381 -0.06751 2.65712 D6 -1.43950 0.00048 -0.06484 -0.02199 -0.08621 -1.52570 D7 0.64337 -0.00101 -0.06573 -0.01855 -0.08669 0.55668 D8 -2.59892 -0.00040 -0.03780 -0.01374 -0.04978 -2.64870 D9 0.60628 0.00084 -0.05360 -0.01492 -0.06814 0.53814 D10 2.72534 0.00088 -0.06486 -0.02310 -0.08684 2.63850 D11 -1.47498 -0.00061 -0.06575 -0.01966 -0.08732 -1.56230 D12 1.56591 0.00000 -0.03782 -0.01485 -0.05041 1.51550 D13 2.72632 -0.00021 0.01242 -0.00261 0.00970 2.73602 D14 -1.52811 -0.00011 0.01004 -0.00382 0.00615 -1.52196 D15 0.57319 0.00043 0.00852 -0.00192 0.00638 0.57957 D16 -1.54199 -0.00004 0.01220 -0.00078 0.01136 -1.53063 D17 0.48677 0.00006 0.00982 -0.00200 0.00781 0.49458 D18 2.58807 0.00060 0.00830 -0.00009 0.00804 2.59611 D19 0.56364 -0.00038 0.01579 0.00176 0.01685 0.58048 D20 2.59239 -0.00028 0.01341 0.00054 0.01330 2.60569 D21 -1.58949 0.00026 0.01189 0.00245 0.01353 -1.57596 D22 0.85344 -0.00050 0.03881 0.00648 0.04529 0.89873 D23 -1.29133 -0.00060 0.04764 0.01208 0.05974 -1.23159 D24 2.92537 0.00145 0.07155 0.05067 0.11528 3.04065 D25 -0.08035 0.00025 0.00351 0.00051 0.00472 -0.07563 D26 -1.98664 -0.00096 0.00834 0.00300 0.00961 -1.97703 D27 0.21802 -0.00054 -0.01006 0.00064 -0.01150 0.20652 D28 2.22065 -0.00074 0.00477 0.00132 0.00363 2.22428 D29 -1.16425 0.00134 0.69080 0.26854 0.96040 -0.20386 D30 -1.98664 -0.00096 0.00834 0.00300 0.00961 -1.97703 D31 2.22065 -0.00074 0.00477 0.00132 0.00363 2.22428 D32 -1.16425 0.00134 0.69080 0.26854 0.96040 -0.20386 D33 0.21802 -0.00054 -0.01006 0.00064 -0.01150 0.20652 D34 -3.09262 -0.00010 0.03745 0.00744 0.04432 -3.04830 D35 -1.07684 -0.00023 0.03441 0.00443 0.03832 -1.03852 D36 1.07326 -0.00019 0.04102 0.00835 0.04844 1.12169 D37 1.04047 -0.00013 0.03084 0.00352 0.03420 1.07467 D38 3.05625 -0.00026 0.02779 0.00052 0.02820 3.08445 D39 -1.07684 -0.00023 0.03441 0.00443 0.03832 -1.03852 D40 -0.97532 0.00000 0.03388 0.00653 0.04021 -0.93511 D41 1.04047 -0.00013 0.03084 0.00352 0.03420 1.07467 D42 -3.09262 -0.00010 0.03745 0.00744 0.04432 -3.04830 D43 2.58807 0.00060 0.00830 -0.00009 0.00804 2.59611 D44 0.57319 0.00043 0.00852 -0.00192 0.00638 0.57957 D45 -1.58949 0.00026 0.01189 0.00245 0.01353 -1.57596 D46 0.48677 0.00006 0.00982 -0.00200 0.00781 0.49458 D47 -1.52811 -0.00011 0.01004 -0.00382 0.00615 -1.52196 D48 2.59239 -0.00028 0.01341 0.00054 0.01330 2.60569 D49 -1.54199 -0.00004 0.01220 -0.00078 0.01136 -1.53063 D50 2.72632 -0.00021 0.01242 -0.00261 0.00970 2.73602 D51 0.56364 -0.00038 0.01579 0.00176 0.01685 0.58048 D52 1.56591 0.00000 -0.03782 -0.01485 -0.05041 1.51550 D53 2.72534 0.00088 -0.06486 -0.02310 -0.08684 2.63850 D54 -1.47498 -0.00061 -0.06575 -0.01966 -0.08732 -1.56230 D55 0.60628 0.00084 -0.05360 -0.01492 -0.06814 0.53814 D56 -2.59892 -0.00040 -0.03780 -0.01374 -0.04978 -2.64870 D57 -1.43950 0.00048 -0.06484 -0.02199 -0.08621 -1.52570 D58 0.64337 -0.00101 -0.06573 -0.01855 -0.08669 0.55668 D59 2.72463 0.00044 -0.05358 -0.01381 -0.06751 2.65712 D60 -0.58126 -0.00029 -0.03775 -0.01397 -0.04991 -0.63117 D61 0.57817 0.00059 -0.06478 -0.02222 -0.08633 0.49183 D62 2.66103 -0.00090 -0.06567 -0.01878 -0.08681 2.57422 D63 -1.54089 0.00055 -0.05352 -0.01404 -0.06764 -1.60853 D64 -0.08035 0.00025 0.00351 0.00051 0.00472 -0.07563 D65 0.85344 -0.00050 0.03881 0.00648 0.04529 0.89873 D66 -1.29133 -0.00060 0.04764 0.01208 0.05974 -1.23159 D67 2.92537 0.00145 0.07155 0.05067 0.11528 3.04065 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.249704 0.001800 NO RMS Displacement 0.048518 0.001200 NO Predicted change in Energy=-4.980054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247798 2.553947 0.106077 2 1 0 -0.421410 2.862086 1.129895 3 1 0 0.427955 3.287226 -0.321212 4 6 0 -1.575480 2.599395 -0.693201 5 1 0 -2.094938 1.651435 -0.682190 6 1 0 -2.245558 3.346501 -0.279678 7 1 0 -1.403232 2.859170 -1.731561 8 6 0 0.448532 1.168983 0.105945 9 1 0 0.264038 0.670518 -0.841766 10 1 0 1.521546 1.322745 0.172956 11 6 0 0.046757 0.221328 1.263015 12 1 0 0.675973 -0.660893 1.190459 13 1 0 0.285189 0.696711 2.210550 14 6 0 -1.435879 -0.231158 1.269981 15 1 0 -1.497436 -1.227279 1.695268 16 1 0 -1.784286 -0.315901 0.247862 17 6 0 -2.380994 0.696027 2.076661 18 1 0 -3.386355 0.665916 1.668596 19 1 0 -2.444277 0.389621 3.114666 20 1 0 -2.053937 1.726324 2.066277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083188 0.000000 3 H 1.084858 1.734323 0.000000 4 C 1.550370 2.173606 2.150637 0.000000 5 H 2.201777 2.747732 3.028384 1.081012 0.000000 6 H 2.183574 2.355647 2.674493 1.085437 1.748700 7 H 2.192053 3.025213 2.350652 1.084133 1.743061 8 C 1.550162 2.161451 2.160981 2.604100 2.706134 9 H 2.169720 3.026591 2.673014 2.669543 2.559772 10 H 2.156597 2.657138 2.302028 3.460005 3.730720 11 C 2.620378 2.685238 3.472004 3.480464 3.227365 12 H 3.516310 3.690433 4.234891 4.387105 4.065910 13 H 2.856958 2.521100 3.625047 3.938789 3.865805 14 C 3.243920 3.258363 4.287749 3.447550 2.790965 15 H 4.287749 4.266191 5.306041 4.511575 3.781046 16 H 3.258363 3.568616 4.266191 3.070530 2.198161 17 C 3.447550 3.070530 4.511575 3.455980 2.933580 18 H 3.982043 3.728842 5.037814 3.549041 2.857481 19 H 4.308183 3.760903 5.333956 4.487511 4.016258 20 H 2.790965 2.198161 3.781046 2.933580 2.749793 6 7 8 9 10 6 H 0.000000 7 H 1.747847 0.000000 8 C 3.485458 3.108406 0.000000 9 H 3.711455 2.891663 1.086582 0.000000 10 H 4.300180 3.813412 1.086044 1.742523 0.000000 11 C 4.171489 4.245958 1.548639 2.163119 2.139240 12 H 5.172606 5.025150 2.139240 2.464200 2.384350 13 H 4.430272 4.802835 2.163119 3.052501 2.464200 14 C 3.982043 4.308183 2.620378 2.856958 3.516310 15 H 5.037814 5.333956 3.472004 3.625047 4.234891 16 H 3.728842 3.760903 2.685238 2.521100 3.690433 17 C 3.549041 4.487511 3.480464 3.938789 4.387105 18 H 3.504673 4.506019 4.171489 4.430272 5.172606 19 H 4.506019 5.537902 4.245958 4.802835 5.025150 20 H 2.857481 4.016258 3.227365 3.865805 4.065910 11 12 13 14 15 11 C 0.000000 12 H 1.086044 0.000000 13 H 1.086582 1.742523 0.000000 14 C 1.550162 2.156597 2.169720 0.000000 15 H 2.160981 2.302028 2.673014 1.084858 0.000000 16 H 2.161451 2.657138 3.026591 1.083188 1.734323 17 C 2.604100 3.460005 2.669543 1.550370 2.150637 18 H 3.485458 4.300180 3.711455 2.183574 2.674493 19 H 3.108406 3.813412 2.891663 2.192053 2.350652 20 H 2.706134 3.730720 2.559772 2.201777 3.028384 16 17 18 19 20 16 H 0.000000 17 C 2.173606 0.000000 18 H 2.355647 1.085437 0.000000 19 H 3.025213 1.084133 1.747847 0.000000 20 H 2.747732 1.081012 1.748700 1.743061 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246623 -1.603101 0.063827 2 1 0 1.241321 -1.281748 -0.220080 3 1 0 0.343363 -2.630707 0.397866 4 6 0 -0.689000 -1.584686 -1.172263 5 1 0 -1.213948 -0.645501 -1.276903 6 1 0 -0.122274 -1.748065 -2.083472 7 1 0 -1.437913 -2.366325 -1.113001 8 6 0 -0.246623 -0.733995 1.248886 9 1 0 -1.332765 -0.743759 1.278221 10 1 0 0.093768 -1.188482 2.174666 11 6 0 0.246623 0.733995 1.248886 12 1 0 -0.093768 1.188482 2.174666 13 1 0 1.332765 0.743759 1.278221 14 6 0 -0.246623 1.603101 0.063827 15 1 0 -0.343363 2.630707 0.397866 16 1 0 -1.241321 1.281748 -0.220080 17 6 0 0.689000 1.584686 -1.172263 18 1 0 0.122274 1.748065 -2.083472 19 1 0 1.437913 2.366325 -1.113001 20 1 0 1.213948 0.645501 -1.276903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1439726 2.4918948 1.8220831 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.4366289809 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.054929295 A.U. after 9 cycles Convg = 0.3719D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218110 0.000167224 -0.000733400 2 1 0.000112187 -0.000181524 0.000139203 3 1 0.000069077 -0.000105039 0.000003394 4 6 -0.003129068 0.001987422 0.000141449 5 1 0.000515547 -0.000017625 0.002127520 6 1 0.000374395 0.000277086 -0.000871695 7 1 0.002543496 -0.000841823 -0.000221056 8 6 -0.000039556 0.000009758 -0.000404648 9 1 -0.000097949 0.000289000 -0.000026673 10 1 0.000037440 -0.000176147 0.000150018 11 6 -0.000032140 0.000020924 0.000404881 12 1 0.000152448 0.000094886 -0.000150636 13 1 -0.000276541 -0.000128739 0.000027893 14 6 0.000033653 -0.000274965 0.000732580 15 1 0.000123658 0.000022559 -0.000004022 16 1 0.000208003 0.000044500 -0.000140246 17 6 -0.003598810 0.000891739 -0.000119534 18 1 0.000062840 -0.000464199 0.000870271 19 1 0.002366239 -0.001259272 0.000205063 20 1 0.000356972 -0.000355765 -0.002130362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598810 RMS 0.000962036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001175467 RMS 0.000356797 Search for a local minimum. Step number 21 out of a maximum of 120 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 17 18 19 20 21 DE= -2.08D-04 DEPred=-4.98D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.44D+00 DXMaxT set to 6.00D-01 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00090 0.00287 0.00353 0.00682 0.01032 Eigenvalues --- 0.02077 0.02322 0.03190 0.03673 0.04252 Eigenvalues --- 0.04520 0.04715 0.04749 0.04812 0.05349 Eigenvalues --- 0.05432 0.06140 0.06583 0.07565 0.07712 Eigenvalues --- 0.08372 0.08657 0.08730 0.08736 0.08831 Eigenvalues --- 0.09194 0.09315 0.10671 0.10685 0.12484 Eigenvalues --- 0.13511 0.14761 0.16087 0.17019 0.18828 Eigenvalues --- 0.26496 0.27751 0.27847 0.34930 0.36801 Eigenvalues --- 0.37170 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37341 0.37494 Eigenvalues --- 0.38178 0.42908 0.49431 0.51107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.35039450D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.21955 0.32261 -2.71851 0.38247 2.79388 Iteration 1 RMS(Cart)= 0.01643269 RMS(Int)= 0.03199791 Iteration 2 RMS(Cart)= 0.00453407 RMS(Int)= 0.00771905 Iteration 3 RMS(Cart)= 0.00085174 RMS(Int)= 0.00154912 Iteration 4 RMS(Cart)= 0.00006468 RMS(Int)= 0.00154759 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00154759 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04693 0.00006 0.00089 -0.00024 0.00065 2.04758 R2 2.05008 -0.00003 -0.00001 -0.00011 -0.00012 2.04996 R3 2.92978 -0.00007 0.00185 0.00108 0.00304 2.93281 R4 2.92938 0.00001 -0.00229 0.00113 -0.00048 2.92891 R5 2.04282 0.00050 0.00165 -0.00070 0.00075 2.04357 R6 2.05118 -0.00037 0.00008 0.00000 0.00008 2.05126 R7 2.04871 0.00041 -0.00047 0.00065 0.00018 2.04890 R8 5.54366 -0.00014 -0.00637 -0.00902 -0.01609 5.52757 R9 5.54366 -0.00014 -0.00637 -0.00902 -0.01609 5.52757 R10 2.05334 -0.00009 0.00039 -0.00054 -0.00015 2.05319 R11 2.05233 0.00002 0.00020 0.00020 0.00040 2.05273 R12 2.92650 0.00046 -0.00248 0.00231 0.00116 2.92767 R13 2.05233 0.00002 0.00020 0.00020 0.00040 2.05273 R14 2.05334 -0.00009 0.00039 -0.00054 -0.00015 2.05319 R15 2.92938 0.00001 -0.00229 0.00113 -0.00048 2.92891 R16 2.05008 -0.00003 -0.00001 -0.00011 -0.00012 2.04996 R17 2.04693 0.00006 0.00089 -0.00024 0.00065 2.04758 R18 2.92978 -0.00007 0.00185 0.00108 0.00304 2.93281 R19 2.05118 -0.00037 0.00008 0.00000 0.00008 2.05126 R20 2.04871 0.00041 -0.00047 0.00065 0.00018 2.04890 R21 2.04282 0.00050 0.00165 -0.00070 0.00075 2.04357 A1 1.85442 0.00007 -0.00025 0.00051 0.00037 1.85479 A2 1.91951 -0.00009 0.00125 0.00010 0.00097 1.92048 A3 1.90311 -0.00021 0.00010 -0.00101 -0.00142 1.90169 A4 1.88658 0.00008 -0.00042 0.00060 0.00012 1.88670 A5 1.90081 -0.00019 -0.00321 0.00004 -0.00311 1.89770 A6 1.99415 0.00032 0.00230 -0.00016 0.00287 1.99702 A7 1.96119 -0.00068 0.00078 -0.00213 -0.00088 1.96031 A8 1.93097 0.00046 -0.00313 0.00268 -0.00047 1.93050 A9 1.94415 -0.00024 -0.00609 0.00102 0.00141 1.94555 A10 1.20895 0.00034 0.01509 0.00145 0.01767 1.22662 A11 1.87869 0.00012 -0.00282 0.00078 -0.00284 1.87585 A12 1.87153 0.00043 0.01621 -0.00257 0.01009 1.88163 A13 1.21436 -0.00118 -0.00048 -0.00336 -0.00483 1.20953 A14 1.87344 -0.00006 -0.00487 0.00017 -0.00753 1.86591 A15 1.31377 0.00070 -0.02124 0.00318 -0.01870 1.29508 A16 3.08096 -0.00082 0.00948 -0.00579 0.01012 3.09108 A17 1.91987 0.00117 0.00052 0.00357 0.00499 1.92486 A18 1.91098 -0.00008 -0.00026 -0.00096 -0.00099 1.90999 A19 1.89369 -0.00010 -0.00109 0.00029 -0.00106 1.89263 A20 2.01541 0.00022 0.00285 -0.00005 0.00283 2.01825 A21 1.86139 0.00007 -0.00133 0.00117 -0.00016 1.86123 A22 1.90381 0.00003 0.00290 -0.00148 0.00122 1.90503 A23 1.87220 -0.00014 -0.00347 0.00121 -0.00210 1.87010 A24 1.87220 -0.00014 -0.00347 0.00121 -0.00210 1.87010 A25 1.90381 0.00003 0.00290 -0.00148 0.00122 1.90503 A26 2.01541 0.00022 0.00285 -0.00005 0.00283 2.01825 A27 1.86139 0.00007 -0.00133 0.00117 -0.00016 1.86123 A28 1.89369 -0.00010 -0.00109 0.00029 -0.00106 1.89263 A29 1.91098 -0.00008 -0.00026 -0.00096 -0.00099 1.90999 A30 1.90081 -0.00019 -0.00321 0.00004 -0.00311 1.89770 A31 1.90311 -0.00021 0.00010 -0.00101 -0.00142 1.90169 A32 1.99415 0.00032 0.00230 -0.00016 0.00287 1.99702 A33 1.85442 0.00007 -0.00025 0.00051 0.00037 1.85479 A34 1.88658 0.00008 -0.00042 0.00060 0.00012 1.88670 A35 1.91951 -0.00009 0.00125 0.00010 0.00097 1.92048 A36 1.20895 0.00034 0.01509 0.00145 0.01767 1.22662 A37 1.31377 0.00070 -0.02124 0.00318 -0.01870 1.29508 A38 3.08096 -0.00082 0.00948 -0.00579 0.01012 3.09108 A39 1.21436 -0.00118 -0.00048 -0.00336 -0.00483 1.20953 A40 1.93097 0.00046 -0.00313 0.00268 -0.00047 1.93050 A41 1.94415 -0.00024 -0.00609 0.00102 0.00141 1.94555 A42 1.96119 -0.00068 0.00078 -0.00213 -0.00088 1.96031 A43 1.87344 -0.00006 -0.00487 0.00017 -0.00753 1.86591 A44 1.87869 0.00012 -0.00282 0.00078 -0.00284 1.87585 A45 1.87153 0.00043 0.01621 -0.00257 0.01009 1.88163 A46 1.91987 0.00117 0.00052 0.00357 0.00499 1.92486 D1 -1.60853 0.00026 -0.03048 0.00137 -0.02883 -1.63736 D2 0.49183 0.00027 -0.03572 0.00279 -0.03337 0.45846 D3 2.57422 0.00035 -0.04765 0.00543 -0.04222 2.53200 D4 -0.63117 -0.00052 -0.02078 -0.00036 -0.02137 -0.65254 D5 2.65712 0.00017 -0.03061 0.00038 -0.02986 2.62726 D6 -1.52570 0.00019 -0.03585 0.00180 -0.03441 -1.56011 D7 0.55668 0.00026 -0.04779 0.00444 -0.04325 0.51343 D8 -2.64870 -0.00060 -0.02091 -0.00136 -0.02241 -2.67111 D9 0.53814 0.00014 -0.02772 0.00000 -0.02786 0.51028 D10 2.63850 0.00016 -0.03296 0.00142 -0.03241 2.60609 D11 -1.56230 0.00023 -0.04490 0.00406 -0.04125 -1.60355 D12 1.51550 -0.00063 -0.01802 -0.00173 -0.02041 1.49509 D13 2.73602 0.00018 0.01296 -0.00237 0.01064 2.74665 D14 -1.52196 0.00016 0.01061 -0.00134 0.00932 -1.51264 D15 0.57957 0.00004 0.00723 0.00041 0.00770 0.58727 D16 -1.53063 0.00005 0.01097 -0.00230 0.00862 -1.52201 D17 0.49458 0.00003 0.00863 -0.00126 0.00730 0.50188 D18 2.59611 -0.00009 0.00524 0.00049 0.00568 2.60179 D19 0.58048 0.00023 0.00962 -0.00161 0.00842 0.58890 D20 2.60569 0.00021 0.00728 -0.00057 0.00710 2.61279 D21 -1.57596 0.00009 0.00390 0.00118 0.00548 -1.57048 D22 0.89873 0.00000 0.01879 0.00188 0.02064 0.91936 D23 -1.23159 -0.00023 0.02412 -0.00066 0.02372 -1.20787 D24 3.04065 -0.00043 0.02261 0.00004 0.02885 3.06950 D25 -0.07563 -0.00006 0.00024 0.00096 0.00060 -0.07503 D26 -1.97703 0.00039 0.00802 -0.00155 0.00795 -1.96908 D27 0.20652 0.00012 -0.00110 -0.00291 -0.00235 0.20417 D28 2.22428 0.00043 0.00757 -0.00214 0.00693 2.23121 D29 -0.20386 -0.00026 0.44160 0.02253 0.46341 0.25955 D30 -1.97703 0.00039 0.00802 -0.00155 0.00795 -1.96908 D31 2.22428 0.00043 0.00757 -0.00214 0.00693 2.23121 D32 -0.20386 -0.00026 0.44160 0.02253 0.46341 0.25955 D33 0.20652 0.00012 -0.00110 -0.00291 -0.00235 0.20417 D34 -3.04830 0.00022 0.02250 0.00242 0.02521 -3.02309 D35 -1.03852 0.00024 0.02056 0.00368 0.02454 -1.01398 D36 1.12169 0.00031 0.02460 0.00117 0.02630 1.14799 D37 1.07467 0.00014 0.01846 0.00493 0.02345 1.09813 D38 3.08445 0.00016 0.01652 0.00619 0.02278 3.10723 D39 -1.03852 0.00024 0.02056 0.00368 0.02454 -1.01398 D40 -0.93511 0.00012 0.02040 0.00367 0.02413 -0.91098 D41 1.07467 0.00014 0.01846 0.00493 0.02345 1.09813 D42 -3.04830 0.00022 0.02250 0.00242 0.02521 -3.02309 D43 2.59611 -0.00009 0.00524 0.00049 0.00568 2.60179 D44 0.57957 0.00004 0.00723 0.00041 0.00770 0.58727 D45 -1.57596 0.00009 0.00390 0.00118 0.00548 -1.57048 D46 0.49458 0.00003 0.00863 -0.00126 0.00730 0.50188 D47 -1.52196 0.00016 0.01061 -0.00134 0.00932 -1.51264 D48 2.60569 0.00021 0.00728 -0.00057 0.00710 2.61279 D49 -1.53063 0.00005 0.01097 -0.00230 0.00862 -1.52201 D50 2.73602 0.00018 0.01296 -0.00237 0.01064 2.74665 D51 0.58048 0.00023 0.00962 -0.00161 0.00842 0.58890 D52 1.51550 -0.00063 -0.01802 -0.00173 -0.02041 1.49509 D53 2.63850 0.00016 -0.03296 0.00142 -0.03241 2.60609 D54 -1.56230 0.00023 -0.04490 0.00406 -0.04125 -1.60355 D55 0.53814 0.00014 -0.02772 0.00000 -0.02786 0.51028 D56 -2.64870 -0.00060 -0.02091 -0.00136 -0.02241 -2.67111 D57 -1.52570 0.00019 -0.03585 0.00180 -0.03441 -1.56011 D58 0.55668 0.00026 -0.04779 0.00444 -0.04325 0.51343 D59 2.65712 0.00017 -0.03061 0.00038 -0.02986 2.62726 D60 -0.63117 -0.00052 -0.02078 -0.00036 -0.02137 -0.65254 D61 0.49183 0.00027 -0.03572 0.00279 -0.03337 0.45846 D62 2.57422 0.00035 -0.04765 0.00543 -0.04222 2.53200 D63 -1.60853 0.00026 -0.03048 0.00137 -0.02883 -1.63736 D64 -0.07563 -0.00006 0.00024 0.00096 0.00060 -0.07503 D65 0.89873 0.00000 0.01879 0.00188 0.02064 0.91936 D66 -1.23159 -0.00023 0.02412 -0.00066 0.02372 -1.20787 D67 3.04065 -0.00043 0.02261 0.00004 0.02885 3.06950 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.083248 0.001800 NO RMS Displacement 0.021035 0.001200 NO Predicted change in Energy=-6.124627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235614 2.556230 0.095242 2 1 0 -0.386302 2.877854 1.118910 3 1 0 0.443476 3.274211 -0.352098 4 6 0 -1.577399 2.612168 -0.682651 5 1 0 -2.095863 1.663170 -0.675891 6 1 0 -2.242346 3.350070 -0.244916 7 1 0 -1.424838 2.899334 -1.716969 8 6 0 0.444779 1.163655 0.099932 9 1 0 0.245727 0.660871 -0.842446 10 1 0 1.520146 1.306842 0.155041 11 6 0 0.048053 0.227709 1.269036 12 1 0 0.686609 -0.648943 1.208344 13 1 0 0.279529 0.716616 2.211308 14 6 0 -1.429058 -0.241573 1.280753 15 1 0 -1.477135 -1.229593 1.726038 16 1 0 -1.771394 -0.352211 0.258691 17 6 0 -2.391618 0.688621 2.066152 18 1 0 -3.386911 0.661210 1.633825 19 1 0 -2.488330 0.377555 3.100288 20 1 0 -2.063099 1.718905 2.060010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083533 0.000000 3 H 1.084792 1.734789 0.000000 4 C 1.551977 2.175988 2.152092 0.000000 5 H 2.202890 2.760320 3.024655 1.081410 0.000000 6 H 2.184688 2.351150 2.689030 1.085479 1.747235 7 H 2.194558 3.020137 2.343929 1.084229 1.749920 8 C 1.549910 2.160437 2.158421 2.607648 2.703012 9 H 2.168716 3.026778 2.666288 2.675235 2.552525 10 H 2.155746 2.651729 2.299337 3.464158 3.727323 11 C 2.623027 2.689698 3.473558 3.483794 3.231047 12 H 3.516052 3.687470 4.229093 4.397322 4.079014 13 H 2.850839 2.511496 3.624806 3.926359 3.856730 14 C 3.264574 3.293078 4.305035 3.467103 2.810895 15 H 4.305035 4.292976 5.318989 4.535522 3.810533 16 H 3.293078 3.618256 4.292976 3.116296 2.245102 17 C 3.467103 3.116296 4.535522 3.452377 2.925067 18 H 3.986101 3.765940 5.044157 3.527978 2.829402 19 H 4.341849 3.820456 5.376344 4.487084 4.008287 20 H 2.810895 2.245102 3.810533 2.925067 2.736665 6 7 8 9 10 6 H 0.000000 7 H 1.743107 0.000000 8 C 3.481375 3.131961 0.000000 9 H 3.712053 2.926823 1.086503 0.000000 10 H 4.300127 3.835803 1.086257 1.742527 0.000000 11 C 4.157778 4.268866 1.549255 2.164499 2.138357 12 H 5.165544 5.060231 2.138357 2.473000 2.372620 13 H 4.396359 4.806296 2.164499 3.054449 2.473000 14 C 3.986101 4.341849 2.623027 2.850839 3.516052 15 H 5.044157 5.376344 3.473558 3.624806 4.229093 16 H 3.765940 3.820456 2.689698 2.511496 3.687470 17 C 3.527978 4.487084 3.483794 3.926359 4.397322 18 H 3.474142 4.481824 4.157778 4.396359 5.165544 19 H 4.481824 5.540429 4.268866 4.806296 5.060231 20 H 2.829402 4.008287 3.231047 3.856730 4.079014 11 12 13 14 15 11 C 0.000000 12 H 1.086257 0.000000 13 H 1.086503 1.742527 0.000000 14 C 1.549910 2.155746 2.168716 0.000000 15 H 2.158421 2.299337 2.666288 1.084792 0.000000 16 H 2.160437 2.651729 3.026778 1.083533 1.734789 17 C 2.607648 3.464158 2.675235 1.551977 2.152092 18 H 3.481375 4.300127 3.712053 2.184688 2.689030 19 H 3.131961 3.835803 2.926823 2.194558 2.343929 20 H 2.703012 3.727323 2.552525 2.202890 3.024655 16 17 18 19 20 16 H 0.000000 17 C 2.175988 0.000000 18 H 2.351150 1.085479 0.000000 19 H 3.020137 1.084229 1.743107 0.000000 20 H 2.760320 1.081410 1.747235 1.749920 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250534 -1.612946 0.073728 2 1 0 1.253907 -1.304094 -0.194409 3 1 0 0.329837 -2.638962 0.416912 4 6 0 -0.664676 -1.593089 -1.179520 5 1 0 -1.199312 -0.658776 -1.282824 6 1 0 -0.079230 -1.735263 -2.082463 7 1 0 -1.396624 -2.392390 -1.149146 8 6 0 -0.250534 -0.732994 1.247114 9 1 0 -1.336881 -0.738353 1.264748 10 1 0 0.077936 -1.183747 2.179253 11 6 0 0.250534 0.732994 1.247114 12 1 0 -0.077936 1.183747 2.179253 13 1 0 1.336881 0.738353 1.264748 14 6 0 -0.250534 1.612946 0.073728 15 1 0 -0.329837 2.638962 0.416912 16 1 0 -1.253907 1.304094 -0.194409 17 6 0 0.664676 1.593089 -1.179520 18 1 0 0.079230 1.735263 -2.082463 19 1 0 1.396624 2.392390 -1.149146 20 1 0 1.199312 0.658776 -1.282824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1433097 2.4825179 1.8106340 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.1453253854 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.054634599 A.U. after 8 cycles Convg = 0.9599D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060167 0.000231921 -0.000692126 2 1 -0.000105955 -0.000190523 0.000064695 3 1 -0.000039206 0.000080699 0.000099857 4 6 -0.003170857 0.002729029 0.001207253 5 1 0.000901694 0.000019458 0.001198712 6 1 0.000364330 0.000205447 -0.000368425 7 1 0.002571975 -0.002065212 -0.000382183 8 6 -0.000097095 -0.000174811 -0.000336274 9 1 -0.000028486 0.000037790 0.000030816 10 1 -0.000101738 -0.000051746 0.000109916 11 6 0.000061275 0.000190140 0.000336391 12 1 -0.000033413 0.000109583 -0.000109476 13 1 -0.000047174 -0.000005412 -0.000030570 14 6 -0.000122421 -0.000205280 0.000692329 15 1 -0.000085995 -0.000027120 -0.000099449 16 1 0.000064316 0.000208342 -0.000064559 17 6 -0.004170009 0.000412457 -0.001183342 18 1 0.000104944 -0.000406271 0.000366896 19 1 0.003271788 -0.000435596 0.000363148 20 1 0.000601859 -0.000662896 -0.001203610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170009 RMS 0.001054106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000516293 RMS 0.000190920 Search for a local minimum. Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 21 22 DE= 2.95D-04 DEPred=-6.12D-04 R=-4.81D-01 Trust test=-4.81D-01 RLast= 6.84D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00007 0.00271 0.00375 0.00634 0.01010 Eigenvalues --- 0.02096 0.02340 0.03186 0.03974 0.04292 Eigenvalues --- 0.04451 0.04547 0.04714 0.04963 0.05412 Eigenvalues --- 0.05645 0.06345 0.06530 0.06970 0.08012 Eigenvalues --- 0.08290 0.08684 0.08708 0.08758 0.08824 Eigenvalues --- 0.09427 0.09565 0.11521 0.11617 0.12502 Eigenvalues --- 0.13919 0.14771 0.16928 0.18922 0.20639 Eigenvalues --- 0.26634 0.27780 0.28365 0.34873 0.37022 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37269 0.37412 0.37509 Eigenvalues --- 0.38614 0.43194 0.50181 0.51067 Eigenvalue 1 is 6.64D-05 Eigenvector: D29 D32 D7 D58 D3 1 0.67683 0.67683 -0.06309 -0.06309 -0.06188 D62 D54 D11 R9 R8 1 -0.06188 -0.06019 -0.06019 -0.05307 -0.05307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.00189302D-05. Matrix for removal 1 Erem= -234.054823139867 Crem= 0.000D+00 DidBck=T Rises=T En-DIIS coefs: 0.49210 0.00000 0.50790 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-4.83850099D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.04409310 RMS(Int)= 0.14715149 Iteration 2 RMS(Cart)= 0.00569592 RMS(Int)= 0.12165638 Iteration 3 RMS(Cart)= 0.00580274 RMS(Int)= 0.09677150 Iteration 4 RMS(Cart)= 0.00559791 RMS(Int)= 0.07187492 Iteration 5 RMS(Cart)= 0.00535662 RMS(Int)= 0.04733258 Iteration 6 RMS(Cart)= 0.00512937 RMS(Int)= 0.02339582 Iteration 7 RMS(Cart)= 0.00472469 RMS(Int)= 0.00488556 Iteration 8 RMS(Cart)= 0.00069685 RMS(Int)= 0.00483645 Iteration 9 RMS(Cart)= 0.00001407 RMS(Int)= 0.00483642 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00483642 ClnCor: largest displacement from symmetrization is 1.81D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04758 0.00002 -0.00121 -0.00047 -0.00168 2.04590 R2 2.04996 -0.00001 -0.00011 0.00006 -0.00005 2.04991 R3 2.93281 -0.00051 -0.00326 -0.00557 -0.00767 2.92514 R4 2.92891 0.00004 -0.00305 0.00079 -0.00514 2.92376 R5 2.04357 0.00013 0.00177 -0.00189 0.00150 2.04507 R6 2.05126 -0.00023 -0.00065 -0.00053 -0.00118 2.05008 R7 2.04890 0.00018 0.00045 -0.00026 0.00019 2.04908 R8 5.52757 -0.00042 -0.00578 0.01736 0.01280 5.54037 R9 5.52757 -0.00042 -0.00578 0.01736 0.01280 5.54037 R10 2.05319 -0.00004 0.00032 0.00005 0.00037 2.05357 R11 2.05273 -0.00010 -0.00062 -0.00063 -0.00125 2.05148 R12 2.92767 0.00014 -0.00472 -0.00151 -0.00969 2.91798 R13 2.05273 -0.00010 -0.00062 -0.00063 -0.00125 2.05148 R14 2.05319 -0.00004 0.00032 0.00005 0.00037 2.05357 R15 2.92891 0.00004 -0.00305 0.00079 -0.00514 2.92376 R16 2.04996 -0.00001 -0.00011 0.00006 -0.00005 2.04991 R17 2.04758 0.00002 -0.00121 -0.00047 -0.00168 2.04590 R18 2.93281 -0.00051 -0.00326 -0.00557 -0.00767 2.92514 R19 2.05126 -0.00023 -0.00065 -0.00053 -0.00118 2.05008 R20 2.04890 0.00018 0.00045 -0.00026 0.00019 2.04908 R21 2.04357 0.00013 0.00177 -0.00189 0.00150 2.04507 A1 1.85479 0.00004 -0.00180 -0.00017 -0.00230 1.85248 A2 1.92048 -0.00010 0.00492 -0.00193 0.00479 1.92527 A3 1.90169 -0.00009 -0.00003 0.00151 0.00205 1.90374 A4 1.88670 0.00002 -0.00168 0.00032 -0.00195 1.88475 A5 1.89770 0.00002 0.00430 0.00307 0.00806 1.90576 A6 1.99702 0.00010 -0.00547 -0.00259 -0.01012 1.98690 A7 1.96031 -0.00017 0.00079 0.00162 0.00347 1.96378 A8 1.93050 0.00009 0.00263 0.00097 0.00192 1.93241 A9 1.94555 0.00005 -0.03511 0.00298 -0.05242 1.89313 A10 1.22662 0.00024 -0.02666 -0.01294 -0.04498 1.18164 A11 1.87585 0.00009 0.00735 0.00357 0.01249 1.88834 A12 1.88163 -0.00001 0.00546 -0.02000 0.00260 1.88423 A13 1.20953 -0.00050 0.00618 -0.00376 0.01079 1.22032 A14 1.86591 -0.00004 0.02046 0.01093 0.03463 1.90054 A15 1.29508 0.00027 0.03430 0.02465 0.05731 1.35239 A16 3.09108 -0.00052 -0.04099 -0.02218 -0.06162 3.02946 A17 1.92486 0.00049 -0.00673 0.00271 -0.01209 1.91277 A18 1.90999 0.00005 -0.00209 0.00185 -0.00145 1.90854 A19 1.89263 -0.00007 0.00511 0.00026 0.00775 1.90038 A20 2.01825 0.00007 -0.00806 -0.00268 -0.01270 2.00555 A21 1.86123 0.00004 0.00065 0.00043 0.00079 1.86203 A22 1.90503 -0.00001 0.00331 -0.00144 0.00373 1.90876 A23 1.87010 -0.00008 0.00177 0.00182 0.00294 1.87304 A24 1.87010 -0.00008 0.00177 0.00182 0.00294 1.87304 A25 1.90503 -0.00001 0.00331 -0.00144 0.00373 1.90876 A26 2.01825 0.00007 -0.00806 -0.00268 -0.01270 2.00555 A27 1.86123 0.00004 0.00065 0.00043 0.00079 1.86203 A28 1.89263 -0.00007 0.00511 0.00026 0.00775 1.90038 A29 1.90999 0.00005 -0.00209 0.00185 -0.00145 1.90854 A30 1.89770 0.00002 0.00430 0.00307 0.00806 1.90576 A31 1.90169 -0.00009 -0.00003 0.00151 0.00205 1.90374 A32 1.99702 0.00010 -0.00547 -0.00259 -0.01012 1.98690 A33 1.85479 0.00004 -0.00180 -0.00017 -0.00230 1.85248 A34 1.88670 0.00002 -0.00168 0.00032 -0.00195 1.88475 A35 1.92048 -0.00010 0.00492 -0.00193 0.00479 1.92527 A36 1.22662 0.00024 -0.02666 -0.01294 -0.04498 1.18164 A37 1.29508 0.00027 0.03430 0.02465 0.05731 1.35239 A38 3.09108 -0.00052 -0.04099 -0.02218 -0.06162 3.02946 A39 1.20953 -0.00050 0.00618 -0.00376 0.01079 1.22032 A40 1.93050 0.00009 0.00263 0.00097 0.00192 1.93241 A41 1.94555 0.00005 -0.03511 0.00298 -0.05242 1.89313 A42 1.96031 -0.00017 0.00079 0.00162 0.00347 1.96378 A43 1.86591 -0.00004 0.02046 0.01093 0.03463 1.90054 A44 1.87585 0.00009 0.00735 0.00357 0.01249 1.88834 A45 1.88163 -0.00001 0.00546 -0.02000 0.00260 1.88423 A46 1.92486 0.00049 -0.00673 0.00271 -0.01209 1.91277 D1 -1.63736 0.00012 0.04899 0.03241 0.08164 -1.55571 D2 0.45846 0.00018 0.06080 0.03871 0.10133 0.55979 D3 2.53200 0.00022 0.06554 0.05497 0.11219 2.64419 D4 -0.65254 -0.00024 0.03620 0.01696 0.05904 -0.59350 D5 2.62726 0.00011 0.04945 0.03347 0.08292 2.71018 D6 -1.56011 0.00017 0.06126 0.03977 0.10261 -1.45750 D7 0.51343 0.00021 0.06600 0.05603 0.11347 0.62690 D8 -2.67111 -0.00025 0.03666 0.01802 0.06032 -2.61079 D9 0.51028 0.00000 0.04876 0.03101 0.08067 0.59095 D10 2.60609 0.00007 0.06057 0.03732 0.10036 2.70645 D11 -1.60355 0.00010 0.06530 0.05357 0.11121 -1.49234 D12 1.49509 -0.00035 0.03597 0.01557 0.05807 1.55316 D13 2.74665 -0.00001 -0.01033 -0.01455 -0.02560 2.72105 D14 -1.51264 0.00002 -0.00786 -0.01289 -0.02114 -1.53378 D15 0.58727 -0.00009 -0.00715 -0.01213 -0.02005 0.56722 D16 -1.52201 -0.00001 -0.01014 -0.01227 -0.02283 -1.54484 D17 0.50188 0.00003 -0.00767 -0.01061 -0.01836 0.48352 D18 2.60179 -0.00008 -0.00697 -0.00985 -0.01727 2.58452 D19 0.58890 0.00010 -0.01283 -0.01135 -0.02623 0.56267 D20 2.61279 0.00014 -0.01036 -0.00969 -0.02176 2.59103 D21 -1.57048 0.00003 -0.00966 -0.00892 -0.02068 -1.59116 D22 0.91936 -0.00002 -0.03348 -0.02602 -0.05937 0.85999 D23 -1.20787 -0.00008 -0.04239 -0.03067 -0.07263 -1.28051 D24 3.06950 -0.00007 -0.07320 -0.03522 -0.12105 2.94845 D25 -0.07503 -0.00008 -0.00270 -0.00530 -0.00615 -0.08118 D26 -1.96908 0.00021 -0.00892 0.00164 -0.01201 -1.98109 D27 0.20417 0.00018 0.00703 0.01544 0.01732 0.22149 D28 2.23121 0.00039 -0.00536 0.00774 -0.00364 2.22757 D29 0.25955 -0.00032 -0.72315 -0.57353 -1.29085 -1.03129 D30 -1.96908 0.00021 -0.00892 0.00164 -0.01201 -1.98109 D31 2.23121 0.00039 -0.00536 0.00774 -0.00364 2.22757 D32 0.25955 -0.00032 -0.72315 -0.57353 -1.29085 -1.03129 D33 0.20417 0.00018 0.00703 0.01544 0.01732 0.22149 D34 -3.02309 0.00012 -0.03532 -0.01671 -0.05409 -3.07718 D35 -1.01398 0.00011 -0.03192 -0.01597 -0.04970 -1.06368 D36 1.14799 0.00022 -0.03796 -0.01666 -0.05797 1.09003 D37 1.09813 0.00001 -0.02928 -0.01602 -0.04583 1.05230 D38 3.10723 0.00001 -0.02589 -0.01528 -0.04144 3.06579 D39 -1.01398 0.00011 -0.03192 -0.01597 -0.04970 -1.06368 D40 -0.91098 0.00001 -0.03268 -0.01676 -0.05022 -0.96119 D41 1.09813 0.00001 -0.02928 -0.01602 -0.04583 1.05230 D42 -3.02309 0.00012 -0.03532 -0.01671 -0.05409 -3.07718 D43 2.60179 -0.00008 -0.00697 -0.00985 -0.01727 2.58452 D44 0.58727 -0.00009 -0.00715 -0.01213 -0.02005 0.56722 D45 -1.57048 0.00003 -0.00966 -0.00892 -0.02068 -1.59116 D46 0.50188 0.00003 -0.00767 -0.01061 -0.01836 0.48352 D47 -1.51264 0.00002 -0.00786 -0.01289 -0.02114 -1.53378 D48 2.61279 0.00014 -0.01036 -0.00969 -0.02176 2.59103 D49 -1.52201 -0.00001 -0.01014 -0.01227 -0.02283 -1.54484 D50 2.74665 -0.00001 -0.01033 -0.01455 -0.02560 2.72105 D51 0.58890 0.00010 -0.01283 -0.01135 -0.02623 0.56267 D52 1.49509 -0.00035 0.03597 0.01557 0.05807 1.55316 D53 2.60609 0.00007 0.06057 0.03732 0.10036 2.70645 D54 -1.60355 0.00010 0.06530 0.05357 0.11121 -1.49234 D55 0.51028 0.00000 0.04876 0.03101 0.08067 0.59095 D56 -2.67111 -0.00025 0.03666 0.01802 0.06032 -2.61079 D57 -1.56011 0.00017 0.06126 0.03977 0.10261 -1.45750 D58 0.51343 0.00021 0.06600 0.05603 0.11347 0.62690 D59 2.62726 0.00011 0.04945 0.03347 0.08292 2.71018 D60 -0.65254 -0.00024 0.03620 0.01696 0.05904 -0.59350 D61 0.45846 0.00018 0.06080 0.03871 0.10133 0.55979 D62 2.53200 0.00022 0.06554 0.05497 0.11219 2.64419 D63 -1.63736 0.00012 0.04899 0.03241 0.08164 -1.55571 D64 -0.07503 -0.00008 -0.00270 -0.00530 -0.00615 -0.08118 D65 0.91936 -0.00002 -0.03348 -0.02602 -0.05937 0.85999 D66 -1.20787 -0.00008 -0.04239 -0.03067 -0.07263 -1.28051 D67 3.06950 -0.00007 -0.07320 -0.03522 -0.12105 2.94845 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.281826 0.001800 NO RMS Displacement 0.057793 0.001200 NO Predicted change in Energy=-7.731837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272986 2.545607 0.125030 2 1 0 -0.474015 2.831160 1.149805 3 1 0 0.394706 3.302050 -0.273340 4 6 0 -1.578213 2.574222 -0.706604 5 1 0 -2.105042 1.629185 -0.683647 6 1 0 -2.248945 3.344886 -0.341770 7 1 0 -1.323521 2.790033 -1.738265 8 6 0 0.445930 1.175636 0.113577 9 1 0 0.276384 0.687989 -0.842652 10 1 0 1.516008 1.339703 0.194414 11 6 0 0.040106 0.218636 1.255412 12 1 0 0.659763 -0.668545 1.169072 13 1 0 0.281080 0.675716 2.211409 14 6 0 -1.447340 -0.207134 1.251146 15 1 0 -1.531379 -1.213348 1.647616 16 1 0 -1.798343 -0.256448 0.228169 17 6 0 -2.364597 0.715352 2.090019 18 1 0 -3.387183 0.669334 1.730701 19 1 0 -2.339194 0.379676 3.120768 20 1 0 -2.044809 1.748991 2.067737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082644 0.000000 3 H 1.084766 1.732558 0.000000 4 C 1.547918 2.175207 2.147058 0.000000 5 H 2.202320 2.732497 3.035715 1.082206 0.000000 6 H 2.182009 2.374677 2.644883 1.084854 1.755341 7 H 2.152960 3.010698 2.315269 1.084328 1.752302 8 C 1.547189 2.158895 2.161935 2.593433 2.710854 9 H 2.165401 3.020955 2.677952 2.648757 2.565603 10 H 2.158592 2.664096 2.308011 3.451097 3.737217 11 C 2.605875 2.664725 3.459807 3.466590 3.217337 12 H 3.505826 3.678826 4.232780 4.363740 4.044289 13 H 2.855951 2.518553 3.617253 3.946656 3.870920 14 C 3.197628 3.192000 4.246358 3.403800 2.747374 15 H 4.246358 4.209974 5.271498 4.459846 3.720735 16 H 3.192000 3.483760 4.209974 2.989138 2.116857 17 C 3.403800 2.989138 4.459846 3.448898 2.931840 18 H 3.974519 3.673892 5.024944 3.583493 2.897288 19 H 4.234964 3.656961 5.247328 4.477042 4.011194 20 H 2.747374 2.116857 3.720735 2.931840 2.754650 6 7 8 9 10 6 H 0.000000 7 H 1.764786 0.000000 8 C 3.489318 3.027632 0.000000 9 H 3.699631 2.789339 1.086701 0.000000 10 H 4.299200 3.728489 1.085596 1.742671 0.000000 11 C 4.190965 4.175364 1.544128 2.162867 2.135602 12 H 5.181781 4.934348 2.135602 2.456460 2.390852 13 H 4.477077 4.758677 2.162867 3.054088 2.456460 14 C 3.974519 4.234964 2.605875 2.855951 3.505826 15 H 5.024944 5.247328 3.459807 3.617253 4.232780 16 H 3.673892 3.656961 2.664725 2.518553 3.678826 17 C 3.583493 4.477042 3.466590 3.946656 4.363740 18 H 3.570617 4.559582 4.190965 4.477077 5.181781 19 H 4.559582 5.518299 4.175364 4.758677 4.934348 20 H 2.897288 4.011194 3.217337 3.870920 4.044289 11 12 13 14 15 11 C 0.000000 12 H 1.085596 0.000000 13 H 1.086701 1.742671 0.000000 14 C 1.547189 2.158592 2.165401 0.000000 15 H 2.161935 2.308011 2.677952 1.084766 0.000000 16 H 2.158895 2.664096 3.020955 1.082644 1.732558 17 C 2.593433 3.451097 2.648757 1.547918 2.147058 18 H 3.489318 4.299200 3.699631 2.182009 2.644883 19 H 3.027632 3.728489 2.789339 2.152960 2.315269 20 H 2.710854 3.737217 2.565603 2.202320 3.035715 16 17 18 19 20 16 H 0.000000 17 C 2.175207 0.000000 18 H 2.374677 1.084854 0.000000 19 H 3.010698 1.084328 1.764786 0.000000 20 H 2.732497 1.082206 1.755341 1.752302 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242815 -1.580268 0.047402 2 1 0 1.225147 -1.238209 -0.252828 3 1 0 0.366131 -2.610195 0.364829 4 6 0 -0.724035 -1.565087 -1.161325 5 1 0 -1.231855 -0.616082 -1.273927 6 1 0 -0.190481 -1.775118 -2.082258 7 1 0 -1.476441 -2.330886 -1.008992 8 6 0 -0.242815 -0.732887 1.247360 9 1 0 -1.328641 -0.752714 1.286207 10 1 0 0.110374 -1.190320 2.166345 11 6 0 0.242815 0.732887 1.247360 12 1 0 -0.110374 1.190320 2.166345 13 1 0 1.328641 0.752714 1.286207 14 6 0 -0.242815 1.580268 0.047402 15 1 0 -0.366131 2.610195 0.364829 16 1 0 -1.225147 1.238209 -0.252828 17 6 0 0.724035 1.565087 -1.161325 18 1 0 0.190481 1.775118 -2.082258 19 1 0 1.476441 2.330886 -1.008992 20 1 0 1.231855 0.616082 -1.273927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1638827 2.5228957 1.8517340 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.4215363334 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.055060334 A.U. after 9 cycles Convg = 0.4572D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392149 0.000907926 0.002560206 2 1 0.000332056 0.000081778 0.000251880 3 1 0.000095132 -0.000120319 -0.000314559 4 6 0.002207453 0.001211646 -0.001053120 5 1 0.000818769 0.001935418 0.001512588 6 1 0.000267259 0.000572380 -0.002518266 7 1 -0.003430301 -0.000314238 -0.001202782 8 6 0.001269007 0.000981015 -0.000480046 9 1 -0.000041310 -0.000242190 0.000298822 10 1 0.000355570 0.000289706 -0.000178196 11 6 0.000169106 -0.001596449 0.000475362 12 1 0.000036896 -0.000457660 0.000176917 13 1 0.000145035 0.000197802 -0.000299160 14 6 -0.000400149 -0.000904503 -0.002560180 15 1 0.000154451 0.000013511 0.000313746 16 1 0.000168708 -0.000296077 -0.000253511 17 6 0.000653332 -0.002435904 0.001043802 18 1 -0.000215677 -0.000594454 0.002518098 19 1 -0.002134359 0.002695607 0.001220907 20 1 -0.000843128 -0.001924994 -0.001512509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430301 RMS 0.001227978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002547568 RMS 0.000600150 Search for a local minimum. Step number 23 out of a maximum of 120 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 20 22 23 DE= -4.26D-04 DEPred=-7.73D-04 R= 5.51D-01 SS= 1.41D+00 RLast= 1.91D+00 DXNew= 5.0454D-01 5.7225D+00 Trust test= 5.51D-01 RLast= 1.91D+00 DXMaxT set to 5.05D-01 ITU= 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00364 0.00466 0.00637 0.01085 Eigenvalues --- 0.01195 0.02243 0.03187 0.03966 0.04041 Eigenvalues --- 0.04543 0.04589 0.04782 0.04962 0.05278 Eigenvalues --- 0.05423 0.06174 0.06416 0.06685 0.08149 Eigenvalues --- 0.08172 0.08592 0.08635 0.08666 0.08815 Eigenvalues --- 0.08824 0.09070 0.10268 0.11516 0.12423 Eigenvalues --- 0.14012 0.14722 0.16761 0.17140 0.18647 Eigenvalues --- 0.25849 0.27700 0.27972 0.34868 0.36996 Eigenvalues --- 0.37197 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.37447 Eigenvalues --- 0.38506 0.42420 0.48736 0.51173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.74860067D-04. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -234.054959281691 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.00731 0.48633 0.00317 0.50319 0.00000 Point # 5 is marked for removal RFO step: Lambda=-9.79204646D-04 EMin= 6.24419146D-04 Iteration 1 RMS(Cart)= 0.01550445 RMS(Int)= 0.08429277 Iteration 2 RMS(Cart)= 0.00939328 RMS(Int)= 0.06131968 Iteration 3 RMS(Cart)= 0.00477889 RMS(Int)= 0.03672410 Iteration 4 RMS(Cart)= 0.00260693 RMS(Int)= 0.01304694 Iteration 5 RMS(Cart)= 0.00141935 RMS(Int)= 0.00080006 Iteration 6 RMS(Cart)= 0.00005140 RMS(Int)= 0.00069999 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00069999 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069999 ClnCor: largest displacement from symmetrization is 5.42D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04590 0.00020 0.00047 0.00063 0.00110 2.04700 R2 2.04991 0.00009 -0.00006 0.00023 0.00017 2.05008 R3 2.92514 0.00255 0.00438 0.00354 0.00796 2.93310 R4 2.92376 0.00092 0.00208 0.00668 0.00835 2.93212 R5 2.04507 -0.00007 0.00026 -0.00383 -0.00341 2.04167 R6 2.05008 -0.00061 0.00053 0.00000 0.00053 2.05061 R7 2.04908 0.00028 0.00026 0.00024 0.00049 2.04958 R8 5.54037 0.00123 -0.01838 0.09696 0.07887 5.61925 R9 5.54037 0.00123 -0.01838 0.09696 0.07887 5.61925 R10 2.05357 -0.00015 -0.00005 -0.00062 -0.00068 2.05289 R11 2.05148 0.00038 0.00063 0.00044 0.00107 2.05255 R12 2.91798 0.00110 0.00494 0.00930 0.01361 2.93158 R13 2.05148 0.00038 0.00063 0.00044 0.00107 2.05255 R14 2.05357 -0.00015 -0.00005 -0.00062 -0.00068 2.05289 R15 2.92376 0.00092 0.00208 0.00668 0.00835 2.93212 R16 2.04991 0.00009 -0.00006 0.00023 0.00017 2.05008 R17 2.04590 0.00020 0.00047 0.00063 0.00110 2.04700 R18 2.92514 0.00255 0.00438 0.00354 0.00796 2.93310 R19 2.05008 -0.00061 0.00053 0.00000 0.00053 2.05061 R20 2.04908 0.00028 0.00026 0.00024 0.00049 2.04958 R21 2.04507 -0.00007 0.00026 -0.00383 -0.00341 2.04167 A1 1.85248 -0.00002 0.00050 0.00326 0.00379 1.85628 A2 1.92527 0.00028 0.00011 -0.00563 -0.00543 1.91984 A3 1.90374 0.00015 -0.00206 0.00119 -0.00078 1.90296 A4 1.88475 0.00004 0.00027 0.00058 0.00068 1.88543 A5 1.90576 -0.00020 -0.00373 -0.00108 -0.00498 1.90078 A6 1.98690 -0.00024 0.00462 0.00182 0.00658 1.99348 A7 1.96378 -0.00065 -0.00266 -0.00032 -0.00274 1.96104 A8 1.93241 0.00061 0.00071 -0.00240 -0.00204 1.93038 A9 1.89313 0.00053 0.01725 0.04879 0.06266 1.95579 A10 1.18164 -0.00018 0.01819 -0.00275 0.01491 1.19655 A11 1.88834 0.00004 -0.00511 -0.00452 -0.00932 1.87902 A12 1.88423 0.00087 0.00279 -0.00841 -0.00432 1.87991 A13 1.22032 -0.00088 -0.00457 -0.00573 -0.00986 1.21046 A14 1.90054 -0.00145 -0.01408 -0.03503 -0.04791 1.85263 A15 1.35239 0.00109 -0.02285 0.00161 -0.02115 1.33124 A16 3.02946 0.00038 0.02053 0.03722 0.05613 3.08559 A17 1.91277 0.00093 0.00531 0.00484 0.00980 1.92257 A18 1.90854 0.00016 -0.00062 0.00268 0.00190 1.91044 A19 1.90038 -0.00020 -0.00262 -0.00361 -0.00617 1.89421 A20 2.00555 0.00012 0.00461 0.00602 0.01082 2.01637 A21 1.86203 0.00002 -0.00015 0.00047 0.00035 1.86238 A22 1.90876 -0.00049 -0.00043 -0.00644 -0.00679 1.90197 A23 1.87304 0.00039 -0.00115 0.00048 -0.00086 1.87218 A24 1.87304 0.00039 -0.00115 0.00048 -0.00086 1.87218 A25 1.90876 -0.00049 -0.00043 -0.00644 -0.00679 1.90197 A26 2.00555 0.00012 0.00461 0.00602 0.01082 2.01637 A27 1.86203 0.00002 -0.00015 0.00047 0.00035 1.86238 A28 1.90038 -0.00020 -0.00262 -0.00361 -0.00617 1.89421 A29 1.90854 0.00016 -0.00062 0.00268 0.00190 1.91044 A30 1.90576 -0.00020 -0.00373 -0.00108 -0.00498 1.90078 A31 1.90374 0.00015 -0.00206 0.00119 -0.00078 1.90296 A32 1.98690 -0.00024 0.00462 0.00182 0.00658 1.99348 A33 1.85248 -0.00002 0.00050 0.00326 0.00379 1.85628 A34 1.88475 0.00004 0.00027 0.00058 0.00068 1.88543 A35 1.92527 0.00028 0.00011 -0.00563 -0.00543 1.91984 A36 1.18164 -0.00018 0.01819 -0.00275 0.01491 1.19655 A37 1.35239 0.00109 -0.02285 0.00161 -0.02115 1.33124 A38 3.02946 0.00038 0.02053 0.03722 0.05613 3.08559 A39 1.22032 -0.00088 -0.00457 -0.00573 -0.00986 1.21046 A40 1.93241 0.00061 0.00071 -0.00240 -0.00204 1.93038 A41 1.89313 0.00053 0.01725 0.04879 0.06266 1.95579 A42 1.96378 -0.00065 -0.00266 -0.00032 -0.00274 1.96104 A43 1.90054 -0.00145 -0.01408 -0.03503 -0.04791 1.85263 A44 1.88834 0.00004 -0.00511 -0.00452 -0.00932 1.87902 A45 1.88423 0.00087 0.00279 -0.00841 -0.00432 1.87991 A46 1.91277 0.00093 0.00531 0.00484 0.00980 1.92257 D1 -1.55571 0.00054 -0.03241 0.00228 -0.03018 -1.58589 D2 0.55979 0.00059 -0.04025 -0.00547 -0.04542 0.51437 D3 2.64419 -0.00049 -0.04631 -0.01942 -0.06643 2.57776 D4 -0.59350 -0.00027 -0.02268 -0.00731 -0.02951 -0.62301 D5 2.71018 0.00040 -0.03322 0.00108 -0.03217 2.67801 D6 -1.45750 0.00044 -0.04106 -0.00667 -0.04742 -1.50492 D7 0.62690 -0.00063 -0.04711 -0.02062 -0.06842 0.55848 D8 -2.61079 -0.00041 -0.02348 -0.00851 -0.03150 -2.64229 D9 0.59095 0.00078 -0.03168 0.00086 -0.03061 0.56034 D10 2.70645 0.00083 -0.03952 -0.00690 -0.04585 2.66060 D11 -1.49234 -0.00025 -0.04557 -0.02085 -0.06685 -1.55919 D12 1.55316 -0.00003 -0.02194 -0.00873 -0.02993 1.52323 D13 2.72105 0.00007 0.01515 -0.01427 0.00092 2.72196 D14 -1.53378 0.00007 0.01317 -0.01424 -0.00106 -1.53484 D15 0.56722 0.00051 0.01280 -0.01226 0.00047 0.56769 D16 -1.54484 0.00001 0.01258 -0.01032 0.00227 -1.54257 D17 0.48352 0.00001 0.01060 -0.01029 0.00029 0.48381 D18 2.58452 0.00045 0.01023 -0.00831 0.00183 2.58634 D19 0.56267 -0.00024 0.01330 -0.00914 0.00393 0.56660 D20 2.59103 -0.00024 0.01132 -0.00911 0.00195 2.59298 D21 -1.59116 0.00020 0.01095 -0.00713 0.00348 -1.58767 D22 0.85999 -0.00022 0.02570 -0.01133 0.01430 0.87429 D23 -1.28051 -0.00061 0.03003 -0.00489 0.02509 -1.25541 D24 2.94845 0.00062 0.04754 0.04352 0.08819 3.03665 D25 -0.08118 0.00021 0.00343 -0.00348 0.00022 -0.08096 D26 -1.98109 -0.00050 0.00306 0.00791 0.01022 -1.97087 D27 0.22149 -0.00053 -0.01022 0.01400 0.00298 0.22448 D28 2.22757 -0.00067 -0.00173 0.01039 0.00748 2.23505 D29 -1.03129 0.00083 0.56350 0.27150 0.83539 -0.19590 D30 -1.98109 -0.00050 0.00306 0.00791 0.01022 -1.97087 D31 2.22757 -0.00067 -0.00173 0.01039 0.00748 2.23505 D32 -1.03129 0.00083 0.56350 0.27150 0.83539 -0.19590 D33 0.22149 -0.00053 -0.01022 0.01400 0.00298 0.22448 D34 -3.07718 -0.00008 0.01863 0.00255 0.02108 -3.05610 D35 -1.06368 -0.00010 0.01763 0.00007 0.01758 -1.04610 D36 1.09003 -0.00019 0.01985 0.00292 0.02260 1.11262 D37 1.05230 0.00001 0.01640 -0.00029 0.01606 1.06836 D38 3.06579 -0.00001 0.01541 -0.00277 0.01256 3.07836 D39 -1.06368 -0.00010 0.01763 0.00007 0.01758 -1.04610 D40 -0.96119 0.00003 0.01740 0.00219 0.01956 -0.94164 D41 1.05230 0.00001 0.01640 -0.00029 0.01606 1.06836 D42 -3.07718 -0.00008 0.01863 0.00255 0.02108 -3.05610 D43 2.58452 0.00045 0.01023 -0.00831 0.00183 2.58634 D44 0.56722 0.00051 0.01280 -0.01226 0.00047 0.56769 D45 -1.59116 0.00020 0.01095 -0.00713 0.00348 -1.58767 D46 0.48352 0.00001 0.01060 -0.01029 0.00029 0.48381 D47 -1.53378 0.00007 0.01317 -0.01424 -0.00106 -1.53484 D48 2.59103 -0.00024 0.01132 -0.00911 0.00195 2.59298 D49 -1.54484 0.00001 0.01258 -0.01032 0.00227 -1.54257 D50 2.72105 0.00007 0.01515 -0.01427 0.00092 2.72196 D51 0.56267 -0.00024 0.01330 -0.00914 0.00393 0.56660 D52 1.55316 -0.00003 -0.02194 -0.00873 -0.02993 1.52323 D53 2.70645 0.00083 -0.03952 -0.00690 -0.04585 2.66060 D54 -1.49234 -0.00025 -0.04557 -0.02085 -0.06685 -1.55919 D55 0.59095 0.00078 -0.03168 0.00086 -0.03061 0.56034 D56 -2.61079 -0.00041 -0.02348 -0.00851 -0.03150 -2.64229 D57 -1.45750 0.00044 -0.04106 -0.00667 -0.04742 -1.50492 D58 0.62690 -0.00063 -0.04711 -0.02062 -0.06842 0.55848 D59 2.71018 0.00040 -0.03322 0.00108 -0.03217 2.67801 D60 -0.59350 -0.00027 -0.02268 -0.00731 -0.02951 -0.62301 D61 0.55979 0.00059 -0.04025 -0.00547 -0.04542 0.51437 D62 2.64419 -0.00049 -0.04631 -0.01942 -0.06643 2.57776 D63 -1.55571 0.00054 -0.03241 0.00228 -0.03018 -1.58589 D64 -0.08118 0.00021 0.00343 -0.00348 0.00022 -0.08096 D65 0.85999 -0.00022 0.02570 -0.01133 0.01430 0.87429 D66 -1.28051 -0.00061 0.03003 -0.00489 0.02509 -1.25541 D67 2.94845 0.00062 0.04754 0.04352 0.08819 3.03665 Item Value Threshold Converged? Maximum Force 0.002548 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.191505 0.001800 NO RMS Displacement 0.032659 0.001200 NO Predicted change in Energy=-6.386380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250458 2.555465 0.105215 2 1 0 -0.440255 2.856336 1.128363 3 1 0 0.428759 3.292966 -0.309115 4 6 0 -1.567608 2.601374 -0.714611 5 1 0 -2.094592 1.658341 -0.698877 6 1 0 -2.236760 3.359036 -0.320023 7 1 0 -1.392616 2.864285 -1.752199 8 6 0 0.450450 1.171190 0.106624 9 1 0 0.269449 0.672906 -0.841580 10 1 0 1.522977 1.327409 0.177520 11 6 0 0.046481 0.218419 1.262330 12 1 0 0.673561 -0.665138 1.185899 13 1 0 0.287197 0.691149 2.210340 14 6 0 -1.438808 -0.230283 1.270860 15 1 0 -1.501100 -1.231795 1.683181 16 1 0 -1.793129 -0.298302 0.249484 17 6 0 -2.376874 0.688916 2.098032 18 1 0 -3.389126 0.650802 1.708921 19 1 0 -2.440534 0.378361 3.135258 20 1 0 -2.058602 1.721266 2.082978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083226 0.000000 3 H 1.084857 1.735562 0.000000 4 C 1.552130 2.175428 2.151328 0.000000 5 H 2.202777 2.740590 3.031702 1.080403 0.000000 6 H 2.184479 2.361771 2.666361 1.085134 1.748172 7 H 2.202244 3.033924 2.362978 1.084589 1.748302 8 C 1.551609 2.162642 2.162231 2.606226 2.713556 9 H 2.170426 3.025181 2.678360 2.666437 2.565178 10 H 2.158338 2.663832 2.301639 3.459856 3.736896 11 C 2.624665 2.685789 3.473963 3.491712 3.240972 12 H 3.520507 3.693870 4.238111 4.393732 4.075979 13 H 2.862918 2.527429 3.624521 3.955326 3.882257 14 C 3.245196 3.247250 4.289221 3.460776 2.806567 15 H 4.289221 4.259816 5.307266 4.521838 3.792007 16 H 3.247250 3.543224 4.259816 3.064060 2.195159 17 C 3.460776 3.064060 4.521838 3.496193 2.973578 18 H 4.006351 3.727904 5.062583 3.605019 2.913493 19 H 4.326358 3.764187 5.347100 4.530483 4.056921 20 H 2.806567 2.195159 3.792007 2.973578 2.782799 6 7 8 9 10 6 H 0.000000 7 H 1.734499 0.000000 8 C 3.491389 3.117480 0.000000 9 H 3.710579 2.897210 1.086343 0.000000 10 H 4.302404 3.819225 1.086161 1.743064 0.000000 11 C 4.192911 4.261336 1.551328 2.163957 2.141661 12 H 5.189581 5.035706 2.141661 2.462588 2.389263 13 H 4.459901 4.821411 2.163957 3.052027 2.462588 14 C 4.006351 4.326358 2.624665 2.862918 3.520507 15 H 5.062583 5.347100 3.473963 3.624521 4.238111 16 H 3.727904 3.764187 2.685789 2.527429 3.693870 17 C 3.605019 4.530483 3.491712 3.955326 4.393732 18 H 3.574785 4.567812 4.192911 4.459901 5.189581 19 H 4.567812 5.582579 4.261336 4.821411 5.035706 20 H 2.913493 4.056921 3.240972 3.882257 4.075979 11 12 13 14 15 11 C 0.000000 12 H 1.086161 0.000000 13 H 1.086343 1.743064 0.000000 14 C 1.551609 2.158338 2.170426 0.000000 15 H 2.162231 2.301639 2.678360 1.084857 0.000000 16 H 2.162642 2.663832 3.025181 1.083226 1.735562 17 C 2.606226 3.459856 2.666437 1.552130 2.151328 18 H 3.491389 4.302404 3.710579 2.184479 2.666361 19 H 3.117480 3.819225 2.897210 2.202244 2.362978 20 H 2.713556 3.736896 2.565178 2.202777 3.031702 16 17 18 19 20 16 H 0.000000 17 C 2.175428 0.000000 18 H 2.361771 1.085134 0.000000 19 H 3.033924 1.084589 1.734499 0.000000 20 H 2.740590 1.080403 1.748172 1.748302 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245086 -1.603982 0.059912 2 1 0 1.232889 -1.272240 -0.236013 3 1 0 0.355073 -2.629770 0.395435 4 6 0 -0.706077 -1.599155 -1.166616 5 1 0 -1.225609 -0.658691 -1.280127 6 1 0 -0.150903 -1.781011 -2.081070 7 1 0 -1.452816 -2.383406 -1.106066 8 6 0 -0.245086 -0.735926 1.248904 9 1 0 -1.330891 -0.746623 1.281380 10 1 0 0.099428 -1.190487 2.173258 11 6 0 0.245086 0.735926 1.248904 12 1 0 -0.099428 1.190487 2.173258 13 1 0 1.330891 0.746623 1.281380 14 6 0 -0.245086 1.603982 0.059912 15 1 0 -0.355073 2.629770 0.395435 16 1 0 -1.232889 1.272240 -0.236013 17 6 0 0.706077 1.599155 -1.166616 18 1 0 0.150903 1.781011 -2.081070 19 1 0 1.452816 2.383406 -1.106066 20 1 0 1.225609 0.658691 -1.280127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1463553 2.4640058 1.8111837 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.9846355422 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.054825385 A.U. after 9 cycles Convg = 0.2611D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155250 -0.000295559 -0.001980812 2 1 -0.000059471 -0.000052068 -0.000140628 3 1 0.000120097 -0.000102695 0.000169917 4 6 -0.003627996 0.004180181 0.000717687 5 1 0.000403606 -0.000319453 0.001516311 6 1 -0.000057522 -0.000008798 0.000924664 7 1 0.004294562 -0.002768097 -0.000179773 8 6 -0.000719384 -0.000513053 0.000184493 9 1 -0.000001753 0.000312067 -0.000189277 10 1 -0.000124659 -0.000272817 0.000169420 11 6 -0.000126540 0.000875062 -0.000181737 12 1 0.000110358 0.000278937 -0.000169373 13 1 -0.000225917 -0.000214636 0.000190019 14 6 0.000117529 0.000311701 0.001980935 15 1 0.000156270 -0.000015575 -0.000170817 16 1 -0.000002619 0.000078639 0.000140830 17 6 -0.005532690 -0.000259912 -0.000687847 18 1 -0.000038440 0.000049865 -0.000924352 19 1 0.004968427 -0.001195951 0.000149601 20 1 0.000501396 -0.000067837 -0.001519259 ------------------------------------------------------------------- Cartesian Forces: Max 0.005532690 RMS 0.001482042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001425586 RMS 0.000473971 Search for a local minimum. Step number 24 out of a maximum of 120 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 17 18 19 21 23 24 DE= 2.35D-04 DEPred=-6.39D-04 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.23D+00 DXMaxT set to 2.52D-01 ITU= -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00062 0.00279 0.00362 0.00622 0.01034 Eigenvalues --- 0.01445 0.02222 0.03191 0.03944 0.04192 Eigenvalues --- 0.04514 0.04719 0.04767 0.04904 0.05437 Eigenvalues --- 0.05466 0.06145 0.06394 0.06916 0.07694 Eigenvalues --- 0.08181 0.08647 0.08714 0.08737 0.08776 Eigenvalues --- 0.08875 0.09192 0.10529 0.10660 0.12485 Eigenvalues --- 0.12487 0.14790 0.15196 0.17127 0.18846 Eigenvalues --- 0.25728 0.27739 0.27937 0.34941 0.36971 Eigenvalues --- 0.37160 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37360 0.37421 Eigenvalues --- 0.38450 0.42016 0.48861 0.51137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.11705675D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -234.054929295343 Crem= 0.363D-03 DidBck=T Rises=T En-DIIS coefs: 0.19586 0.01035 0.30295 0.00036 0.49047 Point # 5 is marked for removal RFO step: Lambda=-5.13680014D-04 EMin= 6.18233807D-04 Iteration 1 RMS(Cart)= 0.01543487 RMS(Int)= 0.05094188 Iteration 2 RMS(Cart)= 0.00526302 RMS(Int)= 0.02588617 Iteration 3 RMS(Cart)= 0.00505474 RMS(Int)= 0.00208592 Iteration 4 RMS(Cart)= 0.00026943 RMS(Int)= 0.00157587 Iteration 5 RMS(Cart)= 0.00000532 RMS(Int)= 0.00157586 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157586 ClnCor: largest displacement from symmetrization is 2.34D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04700 -0.00014 -0.00072 -0.00009 -0.00081 2.04619 R2 2.05008 -0.00006 -0.00020 0.00000 -0.00021 2.04988 R3 2.93310 -0.00143 -0.00346 -0.00360 -0.00741 2.92569 R4 2.93212 -0.00029 -0.00558 -0.00098 -0.00606 2.92606 R5 2.04167 0.00056 0.00326 -0.00068 0.00221 2.04388 R6 2.05061 0.00037 -0.00012 0.00057 0.00046 2.05106 R7 2.04958 0.00019 -0.00011 -0.00045 -0.00056 2.04901 R8 5.61925 -0.00061 -0.07916 -0.00175 -0.08096 5.53828 R9 5.61925 -0.00061 -0.07916 -0.00175 -0.08096 5.53828 R10 2.05289 0.00002 0.00056 0.00020 0.00076 2.05365 R11 2.05255 -0.00015 -0.00046 -0.00025 -0.00071 2.05183 R12 2.93158 -0.00016 -0.00780 -0.00377 -0.01119 2.92040 R13 2.05255 -0.00015 -0.00046 -0.00025 -0.00071 2.05183 R14 2.05289 0.00002 0.00056 0.00020 0.00076 2.05365 R15 2.93212 -0.00029 -0.00558 -0.00098 -0.00606 2.92606 R16 2.05008 -0.00006 -0.00020 0.00000 -0.00021 2.04988 R17 2.04700 -0.00014 -0.00072 -0.00009 -0.00081 2.04619 R18 2.93310 -0.00143 -0.00346 -0.00360 -0.00741 2.92569 R19 2.05061 0.00037 -0.00012 0.00057 0.00046 2.05106 R20 2.04958 0.00019 -0.00011 -0.00045 -0.00056 2.04901 R21 2.04167 0.00056 0.00326 -0.00068 0.00221 2.04388 A1 1.85628 0.00006 -0.00296 -0.00091 -0.00381 1.85246 A2 1.91984 -0.00031 0.00531 -0.00049 0.00448 1.92432 A3 1.90296 -0.00022 -0.00103 0.00161 0.00063 1.90359 A4 1.88543 0.00014 -0.00062 0.00059 0.00007 1.88550 A5 1.90078 -0.00013 0.00176 -0.00076 0.00072 1.90149 A6 1.99348 0.00044 -0.00254 -0.00013 -0.00229 1.99119 A7 1.96104 -0.00043 0.00022 0.00003 -0.00003 1.96101 A8 1.93038 0.00011 0.00266 0.00033 0.00331 1.93369 A9 1.95579 -0.00032 -0.04268 -0.00928 -0.04919 1.90660 A10 1.19655 0.00050 -0.00203 0.00374 0.00301 1.19956 A11 1.87902 0.00005 0.00468 0.00150 0.00621 1.88523 A12 1.87991 -0.00027 0.00667 -0.00807 -0.00532 1.87459 A13 1.21046 -0.00095 0.00533 -0.01047 -0.00747 1.20300 A14 1.85263 0.00093 0.03080 0.01660 0.04834 1.90097 A15 1.33124 0.00013 0.00465 0.00906 0.01468 1.34591 A16 3.08559 -0.00134 -0.03581 -0.02484 -0.05111 3.03448 A17 1.92257 0.00091 -0.00479 0.00934 0.00684 1.92941 A18 1.91044 -0.00012 -0.00239 0.00080 -0.00147 1.90897 A19 1.89421 -0.00008 0.00375 -0.00113 0.00198 1.89619 A20 2.01637 0.00027 -0.00641 0.00115 -0.00440 2.01197 A21 1.86238 0.00004 -0.00029 -0.00083 -0.00099 1.86138 A22 1.90197 0.00017 0.00569 0.00053 0.00575 1.90772 A23 1.87218 -0.00030 0.00007 -0.00072 -0.00067 1.87151 A24 1.87218 -0.00030 0.00007 -0.00072 -0.00067 1.87151 A25 1.90197 0.00017 0.00569 0.00053 0.00575 1.90772 A26 2.01637 0.00027 -0.00641 0.00115 -0.00440 2.01197 A27 1.86238 0.00004 -0.00029 -0.00083 -0.00099 1.86138 A28 1.89421 -0.00008 0.00375 -0.00113 0.00198 1.89619 A29 1.91044 -0.00012 -0.00239 0.00080 -0.00147 1.90897 A30 1.90078 -0.00013 0.00176 -0.00076 0.00072 1.90149 A31 1.90296 -0.00022 -0.00103 0.00161 0.00063 1.90359 A32 1.99348 0.00044 -0.00254 -0.00013 -0.00229 1.99119 A33 1.85628 0.00006 -0.00296 -0.00091 -0.00381 1.85246 A34 1.88543 0.00014 -0.00062 0.00059 0.00007 1.88550 A35 1.91984 -0.00031 0.00531 -0.00049 0.00448 1.92432 A36 1.19655 0.00050 -0.00203 0.00374 0.00301 1.19956 A37 1.33124 0.00013 0.00465 0.00906 0.01468 1.34591 A38 3.08559 -0.00134 -0.03581 -0.02484 -0.05111 3.03448 A39 1.21046 -0.00095 0.00533 -0.01047 -0.00747 1.20300 A40 1.93038 0.00011 0.00266 0.00033 0.00331 1.93369 A41 1.95579 -0.00032 -0.04268 -0.00928 -0.04919 1.90660 A42 1.96104 -0.00043 0.00022 0.00003 -0.00003 1.96101 A43 1.85263 0.00093 0.03080 0.01660 0.04834 1.90097 A44 1.87902 0.00005 0.00468 0.00150 0.00621 1.88523 A45 1.87991 -0.00027 0.00667 -0.00807 -0.00532 1.87459 A46 1.92257 0.00091 -0.00479 0.00934 0.00684 1.92941 D1 -1.58589 -0.00009 0.00679 0.00492 0.01143 -1.57447 D2 0.51437 -0.00023 0.01482 0.00709 0.02167 0.53604 D3 2.57776 0.00080 0.02767 0.02219 0.05248 2.63024 D4 -0.62301 -0.00062 0.01183 -0.00607 0.00389 -0.61911 D5 2.67801 -0.00006 0.00782 0.00594 0.01353 2.69153 D6 -1.50492 -0.00021 0.01585 0.00811 0.02377 -1.48114 D7 0.55848 0.00083 0.02870 0.02321 0.05458 0.61306 D8 -2.64229 -0.00060 0.01286 -0.00505 0.00599 -2.63630 D9 0.56034 -0.00029 0.00767 0.00657 0.01405 0.57439 D10 2.66060 -0.00043 0.01570 0.00874 0.02430 2.68490 D11 -1.55919 0.00060 0.02855 0.02384 0.05511 -1.50408 D12 1.52323 -0.00082 0.01272 -0.00442 0.00652 1.52975 D13 2.72196 0.00015 0.00961 -0.00017 0.00965 2.73162 D14 -1.53484 0.00009 0.01004 -0.00136 0.00877 -1.52607 D15 0.56769 -0.00018 0.00863 -0.00236 0.00644 0.57413 D16 -1.54257 0.00002 0.00649 -0.00079 0.00586 -1.53672 D17 0.48381 -0.00004 0.00693 -0.00198 0.00497 0.48878 D18 2.58634 -0.00030 0.00551 -0.00298 0.00264 2.58898 D19 0.56660 0.00040 0.00527 -0.00068 0.00495 0.57154 D20 2.59298 0.00034 0.00570 -0.00186 0.00406 2.59704 D21 -1.58767 0.00007 0.00429 -0.00287 0.00173 -1.58594 D22 0.87429 0.00007 0.00329 -0.00858 -0.00543 0.86886 D23 -1.25541 0.00016 -0.00347 -0.01005 -0.01386 -1.26927 D24 3.03665 -0.00080 -0.04554 -0.02606 -0.07066 2.96598 D25 -0.08096 -0.00019 0.00210 -0.00542 -0.00365 -0.08461 D26 -1.97087 0.00066 -0.00730 0.01012 0.00322 -1.96765 D27 0.22448 0.00044 -0.00936 0.01527 0.00658 0.23106 D28 2.23505 0.00085 -0.00831 0.01688 0.00924 2.24430 D29 -0.19590 -0.00040 -0.34561 -0.17240 -0.51898 -0.71489 D30 -1.97087 0.00066 -0.00730 0.01012 0.00322 -1.96765 D31 2.23505 0.00085 -0.00831 0.01688 0.00924 2.24430 D32 -0.19590 -0.00040 -0.34561 -0.17240 -0.51898 -0.71489 D33 0.22448 0.00044 -0.00936 0.01527 0.00658 0.23106 D34 -3.05610 0.00028 -0.00813 0.00603 -0.00160 -3.05770 D35 -1.04610 0.00026 -0.00552 0.00495 -0.00021 -1.04632 D36 1.11262 0.00043 -0.00882 0.00727 -0.00079 1.11183 D37 1.06836 0.00011 -0.00483 0.00371 -0.00103 1.06733 D38 3.07836 0.00009 -0.00222 0.00262 0.00036 3.07872 D39 -1.04610 0.00026 -0.00552 0.00495 -0.00021 -1.04632 D40 -0.94164 0.00013 -0.00743 0.00480 -0.00242 -0.94405 D41 1.06836 0.00011 -0.00483 0.00371 -0.00103 1.06733 D42 -3.05610 0.00028 -0.00813 0.00603 -0.00160 -3.05770 D43 2.58634 -0.00030 0.00551 -0.00298 0.00264 2.58898 D44 0.56769 -0.00018 0.00863 -0.00236 0.00644 0.57413 D45 -1.58767 0.00007 0.00429 -0.00287 0.00173 -1.58594 D46 0.48381 -0.00004 0.00693 -0.00198 0.00497 0.48878 D47 -1.53484 0.00009 0.01004 -0.00136 0.00877 -1.52607 D48 2.59298 0.00034 0.00570 -0.00186 0.00406 2.59704 D49 -1.54257 0.00002 0.00649 -0.00079 0.00586 -1.53672 D50 2.72196 0.00015 0.00961 -0.00017 0.00965 2.73162 D51 0.56660 0.00040 0.00527 -0.00068 0.00495 0.57154 D52 1.52323 -0.00082 0.01272 -0.00442 0.00652 1.52975 D53 2.66060 -0.00043 0.01570 0.00874 0.02430 2.68490 D54 -1.55919 0.00060 0.02855 0.02384 0.05511 -1.50408 D55 0.56034 -0.00029 0.00767 0.00657 0.01405 0.57439 D56 -2.64229 -0.00060 0.01286 -0.00505 0.00599 -2.63630 D57 -1.50492 -0.00021 0.01585 0.00811 0.02377 -1.48114 D58 0.55848 0.00083 0.02870 0.02321 0.05458 0.61306 D59 2.67801 -0.00006 0.00782 0.00594 0.01353 2.69153 D60 -0.62301 -0.00062 0.01183 -0.00607 0.00389 -0.61911 D61 0.51437 -0.00023 0.01482 0.00709 0.02167 0.53604 D62 2.57776 0.00080 0.02767 0.02219 0.05248 2.63024 D63 -1.58589 -0.00009 0.00679 0.00492 0.01143 -1.57447 D64 -0.08096 -0.00019 0.00210 -0.00542 -0.00365 -0.08461 D65 0.87429 0.00007 0.00329 -0.00858 -0.00543 0.86886 D66 -1.25541 0.00016 -0.00347 -0.01005 -0.01386 -1.26927 D67 3.03665 -0.00080 -0.04554 -0.02606 -0.07066 2.96598 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.135528 0.001800 NO RMS Displacement 0.019873 0.001200 NO Predicted change in Energy=-7.809818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260217 2.552667 0.115194 2 1 0 -0.444404 2.851733 1.139443 3 1 0 0.415044 3.293949 -0.298570 4 6 0 -1.575634 2.594516 -0.700206 5 1 0 -2.105729 1.652104 -0.674577 6 1 0 -2.240201 3.363910 -0.320174 7 1 0 -1.346092 2.809437 -1.737899 8 6 0 0.443077 1.173210 0.109687 9 1 0 0.264520 0.681276 -0.842747 10 1 0 1.515017 1.329811 0.182804 11 6 0 0.039913 0.222366 1.259313 12 1 0 0.666299 -0.661026 1.180664 13 1 0 0.277745 0.688933 2.211554 14 6 0 -1.443576 -0.221269 1.260928 15 1 0 -1.511338 -1.222527 1.672714 16 1 0 -1.792724 -0.292097 0.238417 17 6 0 -2.377532 0.699490 2.083656 18 1 0 -3.395027 0.649926 1.709103 19 1 0 -2.368816 0.382607 3.120573 20 1 0 -2.061913 1.733686 2.058726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082797 0.000000 3 H 1.084748 1.732653 0.000000 4 C 1.548209 2.174891 2.147864 0.000000 5 H 2.200152 2.736747 3.031722 1.081572 0.000000 6 H 2.183575 2.370168 2.656255 1.085377 1.753273 7 H 2.163103 3.015614 2.325516 1.084291 1.745601 8 C 1.548404 2.159967 2.159860 2.598313 2.709396 9 H 2.166819 3.023662 2.672984 2.658377 2.566879 10 H 2.156711 2.659085 2.302063 3.454173 3.734807 11 C 2.613310 2.676285 3.464440 3.475169 3.223021 12 H 3.510197 3.684404 4.230022 4.377498 4.059142 13 H 2.856157 2.519648 3.620177 3.942665 3.865023 14 C 3.226107 3.233642 4.271213 3.433967 2.773834 15 H 4.271213 4.245270 5.291074 4.494964 3.758534 16 H 3.233642 3.537439 4.245270 3.043135 2.170586 17 C 3.433967 3.043135 4.494964 3.461799 2.930734 18 H 3.998501 3.725406 5.053539 3.591155 2.889391 19 H 4.264698 3.704702 5.283590 4.485536 4.010486 20 H 2.773834 2.170586 3.758534 2.930734 2.734871 6 7 8 9 10 6 H 0.000000 7 H 1.765451 0.000000 8 C 3.490549 3.048269 0.000000 9 H 3.707187 2.815038 1.086744 0.000000 10 H 4.300257 3.750245 1.085784 1.742440 0.000000 11 C 4.190824 4.194905 1.545408 2.163263 2.135706 12 H 5.186557 4.961033 2.135706 2.461178 2.383167 13 H 4.461525 4.767763 2.163263 3.054340 2.461178 14 C 3.998501 4.264698 2.613310 2.856157 3.510197 15 H 5.053539 5.283590 3.464440 3.620177 4.230022 16 H 3.725406 3.704702 2.676285 2.519648 3.684404 17 C 3.591155 4.485536 3.475169 3.942665 4.377498 18 H 3.580126 4.554498 4.190824 4.461525 5.186557 19 H 4.554498 5.526321 4.194905 4.767763 4.961033 20 H 2.889391 4.010486 3.223021 3.865023 4.059142 11 12 13 14 15 11 C 0.000000 12 H 1.085784 0.000000 13 H 1.086744 1.742440 0.000000 14 C 1.548404 2.156711 2.166819 0.000000 15 H 2.159860 2.302063 2.672984 1.084748 0.000000 16 H 2.159967 2.659085 3.023662 1.082797 1.732653 17 C 2.598313 3.454173 2.658377 1.548209 2.147864 18 H 3.490549 4.300257 3.707187 2.183575 2.656255 19 H 3.048269 3.750245 2.815038 2.163103 2.325516 20 H 2.709396 3.734807 2.566879 2.200152 3.031722 16 17 18 19 20 16 H 0.000000 17 C 2.174891 0.000000 18 H 2.370168 1.085377 0.000000 19 H 3.015614 1.084291 1.765451 0.000000 20 H 2.736747 1.081572 1.753273 1.745601 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245355 -1.594284 0.056053 2 1 0 1.235476 -1.265689 -0.234008 3 1 0 0.353422 -2.621824 0.386450 4 6 0 -0.703435 -1.581516 -1.167298 5 1 0 -1.211621 -0.633919 -1.283944 6 1 0 -0.155310 -1.783313 -2.082109 7 1 0 -1.463813 -2.343567 -1.037718 8 6 0 -0.245355 -0.732716 1.245363 9 1 0 -1.331515 -0.747875 1.277600 10 1 0 0.099667 -1.187408 2.169020 11 6 0 0.245355 0.732716 1.245363 12 1 0 -0.099667 1.187408 2.169020 13 1 0 1.331515 0.747875 1.277600 14 6 0 -0.245355 1.594284 0.056053 15 1 0 -0.353422 2.621824 0.386450 16 1 0 -1.235476 1.265689 -0.234008 17 6 0 0.703435 1.581516 -1.167298 18 1 0 0.155310 1.783313 -2.082109 19 1 0 1.463813 2.343567 -1.037718 20 1 0 1.211621 0.633919 -1.283944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1638872 2.4984878 1.8332471 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.8879466550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.055365478 A.U. after 9 cycles Convg = 0.2309D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650423 0.000679973 0.001941323 2 1 0.000051219 -0.000104018 0.000463901 3 1 -0.000006381 0.000063659 -0.000224415 4 6 0.000879991 0.000261024 -0.000876192 5 1 0.000351553 0.000905077 0.002164206 6 1 0.000702699 0.000510092 -0.002674709 7 1 -0.002005906 0.000471898 -0.000632373 8 6 0.000726890 0.000809974 -0.000710914 9 1 -0.000083582 -0.000133207 0.000256287 10 1 0.000254807 0.000094317 -0.000091869 11 6 -0.000080171 -0.001086734 0.000708807 12 1 0.000108197 -0.000249663 0.000090686 13 1 0.000037245 0.000153037 -0.000256136 14 6 -0.000053526 -0.000935412 -0.001943267 15 1 -0.000049221 -0.000039865 0.000224596 16 1 0.000108054 0.000035858 -0.000464420 17 6 0.000423551 -0.000818868 0.000871946 18 1 0.000130874 -0.000866815 0.002671994 19 1 -0.001722780 0.001123774 0.000644519 20 1 -0.000423935 -0.000874101 -0.002163970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674709 RMS 0.000941467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001777147 RMS 0.000519912 Search for a local minimum. Step number 25 out of a maximum of 120 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 18 19 23 24 25 DE= -5.40D-04 DEPred=-7.81D-05 R= 6.92D+00 SS= 1.41D+00 RLast= 7.75D-01 DXNew= 4.2426D-01 2.3262D+00 Trust test= 6.92D+00 RLast= 7.75D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00065 0.00324 0.00414 0.00423 0.00868 Eigenvalues --- 0.01060 0.01944 0.02769 0.03183 0.04048 Eigenvalues --- 0.04150 0.04539 0.04770 0.04906 0.05228 Eigenvalues --- 0.05432 0.06083 0.06429 0.07329 0.07863 Eigenvalues --- 0.08182 0.08447 0.08629 0.08696 0.08702 Eigenvalues --- 0.08881 0.08911 0.10303 0.10328 0.12121 Eigenvalues --- 0.12464 0.14727 0.14922 0.17133 0.18708 Eigenvalues --- 0.25703 0.27734 0.27946 0.34855 0.36888 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37368 0.37450 Eigenvalues --- 0.38449 0.42864 0.48674 0.51149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.48138425D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -234.054634599481 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.02437 0.45369 0.52194 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-9.97637515D-04 EMin= 6.49321519D-04 Iteration 1 RMS(Cart)= 0.03058234 RMS(Int)= 0.02019713 Iteration 2 RMS(Cart)= 0.00541375 RMS(Int)= 0.00378434 Iteration 3 RMS(Cart)= 0.00046278 RMS(Int)= 0.00374981 Iteration 4 RMS(Cart)= 0.00000602 RMS(Int)= 0.00374980 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00374980 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04619 0.00040 0.00022 -0.00057 -0.00035 2.04584 R2 2.04988 0.00013 0.00011 -0.00017 -0.00006 2.04982 R3 2.92569 0.00178 0.00307 0.00554 0.00842 2.93412 R4 2.92606 0.00046 0.00155 0.00531 0.00914 2.93520 R5 2.04388 0.00042 -0.00038 -0.00028 -0.00150 2.04238 R6 2.05106 -0.00101 -0.00072 0.00184 0.00112 2.05218 R7 2.04901 0.00027 0.00029 0.00170 0.00199 2.05100 R8 5.53828 0.00068 0.03782 0.06849 0.10461 5.64289 R9 5.53828 0.00068 0.03782 0.06849 0.10461 5.64289 R10 2.05365 -0.00015 -0.00039 0.00064 0.00026 2.05390 R11 2.05183 0.00026 0.00014 0.00098 0.00112 2.05296 R12 2.92040 0.00071 0.00381 0.00701 0.01437 2.93477 R13 2.05183 0.00026 0.00014 0.00098 0.00112 2.05296 R14 2.05365 -0.00015 -0.00039 0.00064 0.00026 2.05390 R15 2.92606 0.00046 0.00155 0.00531 0.00914 2.93520 R16 2.04988 0.00013 0.00011 -0.00017 -0.00006 2.04982 R17 2.04619 0.00040 0.00022 -0.00057 -0.00035 2.04584 R18 2.92569 0.00178 0.00307 0.00554 0.00842 2.93412 R19 2.05106 -0.00101 -0.00072 0.00184 0.00112 2.05218 R20 2.04901 0.00027 0.00029 0.00170 0.00199 2.05100 R21 2.04388 0.00042 -0.00038 -0.00028 -0.00150 2.04238 A1 1.85246 0.00001 0.00174 -0.00072 0.00126 1.85373 A2 1.92432 0.00018 -0.00154 0.00890 0.00619 1.93050 A3 1.90359 0.00022 -0.00021 -0.00014 -0.00134 1.90226 A4 1.88550 0.00005 -0.00043 -0.00289 -0.00305 1.88246 A5 1.90149 -0.00012 0.00190 -0.00999 -0.00809 1.89340 A6 1.99119 -0.00032 -0.00120 0.00421 0.00455 1.99574 A7 1.96101 -0.00071 0.00146 -0.01294 -0.01225 1.94876 A8 1.93369 0.00051 -0.00217 0.00870 0.00731 1.94100 A9 1.90660 0.00028 0.01529 -0.00718 0.02592 1.93253 A10 1.19956 -0.00022 -0.01072 0.00627 -0.00052 1.19905 A11 1.88523 0.00017 -0.00119 0.00045 -0.00206 1.88317 A12 1.87459 0.00090 0.00744 0.00581 0.00222 1.87681 A13 1.20300 -0.00102 0.01243 -0.06020 -0.05241 1.15059 A14 1.90097 -0.00116 -0.02215 0.00568 -0.02231 1.87865 A15 1.34591 0.00122 -0.00328 0.05257 0.04883 1.39475 A16 3.03448 -0.00007 0.02057 -0.06308 -0.03920 2.99528 A17 1.92941 0.00106 -0.01179 0.05550 0.04750 1.97691 A18 1.90897 0.00011 0.00044 -0.00495 -0.00365 1.90532 A19 1.89619 -0.00018 0.00129 -0.00524 -0.00517 1.89102 A20 2.01197 0.00024 -0.00136 0.01285 0.01206 2.02403 A21 1.86138 0.00005 0.00078 -0.00092 -0.00008 1.86131 A22 1.90772 -0.00040 -0.00206 0.00143 -0.00154 1.90618 A23 1.87151 0.00017 0.00111 -0.00414 -0.00245 1.86905 A24 1.87151 0.00017 0.00111 -0.00414 -0.00245 1.86905 A25 1.90772 -0.00040 -0.00206 0.00143 -0.00154 1.90618 A26 2.01197 0.00024 -0.00136 0.01285 0.01206 2.02403 A27 1.86138 0.00005 0.00078 -0.00092 -0.00008 1.86131 A28 1.89619 -0.00018 0.00129 -0.00524 -0.00517 1.89102 A29 1.90897 0.00011 0.00044 -0.00495 -0.00365 1.90532 A30 1.90149 -0.00012 0.00190 -0.00999 -0.00809 1.89340 A31 1.90359 0.00022 -0.00021 -0.00014 -0.00134 1.90226 A32 1.99119 -0.00032 -0.00120 0.00421 0.00455 1.99574 A33 1.85246 0.00001 0.00174 -0.00072 0.00126 1.85373 A34 1.88550 0.00005 -0.00043 -0.00289 -0.00305 1.88246 A35 1.92432 0.00018 -0.00154 0.00890 0.00619 1.93050 A36 1.19956 -0.00022 -0.01072 0.00627 -0.00052 1.19905 A37 1.34591 0.00122 -0.00328 0.05257 0.04883 1.39475 A38 3.03448 -0.00007 0.02057 -0.06308 -0.03920 2.99528 A39 1.20300 -0.00102 0.01243 -0.06020 -0.05241 1.15059 A40 1.93369 0.00051 -0.00217 0.00870 0.00731 1.94100 A41 1.90660 0.00028 0.01529 -0.00718 0.02592 1.93253 A42 1.96101 -0.00071 0.00146 -0.01294 -0.01225 1.94876 A43 1.90097 -0.00116 -0.02215 0.00568 -0.02231 1.87865 A44 1.88523 0.00017 -0.00119 0.00045 -0.00206 1.88317 A45 1.87459 0.00090 0.00744 0.00581 0.00222 1.87681 A46 1.92941 0.00106 -0.01179 0.05550 0.04750 1.97691 D1 -1.57447 0.00062 0.00460 0.03592 0.04073 -1.53374 D2 0.53604 0.00071 0.00256 0.03373 0.03479 0.57083 D3 2.63024 -0.00024 -0.01653 0.04156 0.02850 2.65874 D4 -0.61911 -0.00035 0.01161 -0.02910 -0.02013 -0.63925 D5 2.69153 0.00049 0.00360 0.03363 0.03762 2.72916 D6 -1.48114 0.00058 0.00156 0.03143 0.03168 -1.44946 D7 0.61306 -0.00037 -0.01754 0.03927 0.02539 0.63845 D8 -2.63630 -0.00048 0.01060 -0.03139 -0.02324 -2.65954 D9 0.57439 0.00082 0.00226 0.04571 0.04718 0.62157 D10 2.68490 0.00090 0.00022 0.04351 0.04123 2.72613 D11 -1.50408 -0.00004 -0.01887 0.05135 0.03494 -1.46914 D12 1.52975 -0.00016 0.00927 -0.01931 -0.01369 1.51606 D13 2.73162 0.00002 -0.00990 0.01391 0.00428 2.73590 D14 -1.52607 0.00004 -0.00800 0.00719 -0.00064 -1.52671 D15 0.57413 0.00028 -0.00653 0.00651 0.00036 0.57449 D16 -1.53672 0.00008 -0.00690 0.00752 0.00067 -1.53604 D17 0.48878 0.00010 -0.00500 0.00079 -0.00425 0.48453 D18 2.58898 0.00035 -0.00353 0.00011 -0.00325 2.58574 D19 0.57154 -0.00015 -0.00688 -0.00063 -0.00607 0.56547 D20 2.59704 -0.00013 -0.00498 -0.00736 -0.01099 2.58604 D21 -1.58594 0.00011 -0.00351 -0.00803 -0.00999 -1.59594 D22 0.86886 -0.00037 -0.00216 -0.05039 -0.05293 0.81593 D23 -1.26927 -0.00067 0.00043 -0.05328 -0.05283 -1.32211 D24 2.96598 0.00013 0.02291 -0.06325 -0.02682 2.93916 D25 -0.08461 0.00016 0.00345 -0.02175 -0.01988 -0.10449 D26 -1.96765 -0.00046 -0.00848 0.03924 0.03559 -1.93206 D27 0.23106 -0.00046 -0.00798 0.06328 0.06126 0.29232 D28 2.24430 -0.00046 -0.01292 0.06191 0.05377 2.29807 D29 -0.71489 0.00043 0.07031 0.24875 0.31334 -0.40155 D30 -1.96765 -0.00046 -0.00848 0.03924 0.03559 -1.93206 D31 2.24430 -0.00046 -0.01292 0.06191 0.05377 2.29807 D32 -0.71489 0.00043 0.07031 0.24875 0.31334 -0.40155 D33 0.23106 -0.00046 -0.00798 0.06328 0.06126 0.29232 D34 -3.05770 0.00006 -0.00944 0.00479 -0.00349 -3.06119 D35 -1.04632 0.00001 -0.00897 0.00222 -0.00566 -1.05198 D36 1.11183 0.00002 -0.01102 0.00625 -0.00285 1.10898 D37 1.06733 0.00005 -0.00738 0.00076 -0.00630 1.06103 D38 3.07872 0.00000 -0.00691 -0.00180 -0.00847 3.07025 D39 -1.04632 0.00001 -0.00897 0.00222 -0.00566 -1.05198 D40 -0.94405 0.00011 -0.00785 0.00333 -0.00413 -0.94818 D41 1.06733 0.00005 -0.00738 0.00076 -0.00630 1.06103 D42 -3.05770 0.00006 -0.00944 0.00479 -0.00349 -3.06119 D43 2.58898 0.00035 -0.00353 0.00011 -0.00325 2.58574 D44 0.57413 0.00028 -0.00653 0.00651 0.00036 0.57449 D45 -1.58594 0.00011 -0.00351 -0.00803 -0.00999 -1.59594 D46 0.48878 0.00010 -0.00500 0.00079 -0.00425 0.48453 D47 -1.52607 0.00004 -0.00800 0.00719 -0.00064 -1.52671 D48 2.59704 -0.00013 -0.00498 -0.00736 -0.01099 2.58604 D49 -1.53672 0.00008 -0.00690 0.00752 0.00067 -1.53604 D50 2.73162 0.00002 -0.00990 0.01391 0.00428 2.73590 D51 0.57154 -0.00015 -0.00688 -0.00063 -0.00607 0.56547 D52 1.52975 -0.00016 0.00927 -0.01931 -0.01369 1.51606 D53 2.68490 0.00090 0.00022 0.04351 0.04123 2.72613 D54 -1.50408 -0.00004 -0.01887 0.05135 0.03494 -1.46914 D55 0.57439 0.00082 0.00226 0.04571 0.04718 0.62157 D56 -2.63630 -0.00048 0.01060 -0.03139 -0.02324 -2.65954 D57 -1.48114 0.00058 0.00156 0.03143 0.03168 -1.44946 D58 0.61306 -0.00037 -0.01754 0.03927 0.02539 0.63845 D59 2.69153 0.00049 0.00360 0.03363 0.03762 2.72916 D60 -0.61911 -0.00035 0.01161 -0.02910 -0.02013 -0.63925 D61 0.53604 0.00071 0.00256 0.03373 0.03479 0.57083 D62 2.63024 -0.00024 -0.01653 0.04156 0.02850 2.65874 D63 -1.57447 0.00062 0.00460 0.03592 0.04073 -1.53374 D64 -0.08461 0.00016 0.00345 -0.02175 -0.01988 -0.10449 D65 0.86886 -0.00037 -0.00216 -0.05039 -0.05293 0.81593 D66 -1.26927 -0.00067 0.00043 -0.05328 -0.05283 -1.32211 D67 2.96598 0.00013 0.02291 -0.06325 -0.02682 2.93916 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.133330 0.001800 NO RMS Displacement 0.030585 0.001200 NO Predicted change in Energy=-4.675209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253839 2.568039 0.106577 2 1 0 -0.443636 2.869878 1.128789 3 1 0 0.436285 3.298551 -0.301705 4 6 0 -1.559441 2.625943 -0.731769 5 1 0 -2.112767 1.699429 -0.672719 6 1 0 -2.210220 3.425633 -0.390730 7 1 0 -1.336183 2.807324 -1.778301 8 6 0 0.443585 1.180183 0.110547 9 1 0 0.271124 0.691420 -0.844793 10 1 0 1.515645 1.336427 0.191111 11 6 0 0.035214 0.217185 1.258466 12 1 0 0.661901 -0.666028 1.172369 13 1 0 0.274978 0.677146 2.213587 14 6 0 -1.450246 -0.236516 1.269546 15 1 0 -1.499985 -1.241078 1.675742 16 1 0 -1.805262 -0.305205 0.249109 17 6 0 -2.388914 0.666004 2.115203 18 1 0 -3.418590 0.585456 1.779637 19 1 0 -2.360223 0.376803 3.160914 20 1 0 -2.101017 1.706107 2.057017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082610 0.000000 3 H 1.084718 1.733302 0.000000 4 C 1.552667 2.183163 2.149484 0.000000 5 H 2.194857 2.720547 3.031915 1.080779 0.000000 6 H 2.193218 2.395542 2.651050 1.085967 1.751798 7 H 2.186662 3.041664 2.358662 1.085345 1.747234 8 C 1.553242 2.163110 2.158121 2.609949 2.723611 9 H 2.168500 3.025159 2.668212 2.665731 2.593960 10 H 2.157566 2.658852 2.292993 3.459872 3.747445 11 C 2.633802 2.698683 3.477040 3.508001 3.246589 12 H 3.526143 3.704962 4.235763 4.404222 4.086381 13 H 2.880037 2.549758 3.636548 3.979701 3.882930 14 C 3.263344 3.268449 4.304014 3.494403 2.821207 15 H 4.304014 4.279602 5.316735 4.555600 3.812788 16 H 3.268449 3.564970 4.279602 3.100674 2.227753 17 C 3.494403 3.100674 4.555600 3.554522 2.986089 18 H 4.092116 3.806906 5.152954 3.731913 2.993352 19 H 4.308984 3.744097 5.324172 4.566493 4.062919 20 H 2.821207 2.227753 3.812788 2.986089 2.729769 6 7 8 9 10 6 H 0.000000 7 H 1.752598 0.000000 8 C 3.512265 3.063153 0.000000 9 H 3.720102 2.816367 1.086879 0.000000 10 H 4.311078 3.764976 1.086377 1.742975 0.000000 11 C 4.249230 4.220367 1.553013 2.168929 2.140940 12 H 5.237752 4.976240 2.140940 2.462583 2.387796 13 H 4.529112 4.802985 2.168929 3.058416 2.462583 14 C 4.092116 4.308984 2.633802 2.880037 3.526143 15 H 5.152954 5.324172 3.477040 3.636548 4.235763 16 H 3.806906 3.744097 2.698683 2.549758 3.704962 17 C 3.731913 4.566493 3.508001 3.979701 4.404222 18 H 3.773228 4.683165 4.249230 4.529112 5.237752 19 H 4.683165 5.599280 4.220367 4.802985 4.976240 20 H 2.993352 4.062919 3.246589 3.882930 4.086381 11 12 13 14 15 11 C 0.000000 12 H 1.086377 0.000000 13 H 1.086879 1.742975 0.000000 14 C 1.553242 2.157566 2.168500 0.000000 15 H 2.158121 2.292993 2.668212 1.084718 0.000000 16 H 2.163110 2.658852 3.025159 1.082610 1.733302 17 C 2.609949 3.459872 2.665731 1.552667 2.149484 18 H 3.512265 4.311078 3.720102 2.193218 2.651050 19 H 3.063153 3.764976 2.816367 2.186662 2.358662 20 H 2.723611 3.747445 2.593960 2.194857 3.031915 16 17 18 19 20 16 H 0.000000 17 C 2.183163 0.000000 18 H 2.395542 1.085967 0.000000 19 H 3.041664 1.085345 1.752598 0.000000 20 H 2.720547 1.080779 1.751798 1.747234 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242831 -1.613502 0.055858 2 1 0 1.231987 -1.288201 -0.240445 3 1 0 0.351667 -2.635005 0.404140 4 6 0 -0.716756 -1.626321 -1.164717 5 1 0 -1.191315 -0.666092 -1.309074 6 1 0 -0.186639 -1.877359 -2.078654 7 1 0 -1.502707 -2.362171 -1.027691 8 6 0 -0.242831 -0.737561 1.243048 9 1 0 -1.328927 -0.756591 1.279652 10 1 0 0.107626 -1.189037 2.166933 11 6 0 0.242831 0.737561 1.243048 12 1 0 -0.107626 1.189037 2.166933 13 1 0 1.328927 0.756591 1.279652 14 6 0 -0.242831 1.613502 0.055858 15 1 0 -0.351667 2.635005 0.404140 16 1 0 -1.231987 1.288201 -0.240445 17 6 0 0.716756 1.626321 -1.164717 18 1 0 0.186639 1.877359 -2.078654 19 1 0 1.502707 2.362171 -1.027691 20 1 0 1.191315 0.666092 -1.309074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1662463 2.4164786 1.7907541 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.3430558977 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.056096880 A.U. after 9 cycles Convg = 0.2208D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826528 0.000219934 -0.000795841 2 1 -0.001264157 0.000069540 0.000386544 3 1 0.000040749 0.000421657 0.000091187 4 6 -0.000083523 0.000090062 0.000952899 5 1 -0.000669511 0.000120175 0.001523393 6 1 0.001418499 -0.000013386 -0.000425718 7 1 0.001346336 -0.001058326 0.000597821 8 6 -0.001699482 -0.000219723 -0.000086733 9 1 -0.000049050 -0.000290081 0.000440039 10 1 -0.000279497 -0.000326323 0.000094274 11 6 -0.001013908 0.001380904 0.000095571 12 1 0.000042577 0.000427712 -0.000093502 13 1 0.000173557 0.000236798 -0.000440445 14 6 0.000415922 -0.000751634 0.000791794 15 1 -0.000277396 -0.000320385 -0.000090416 16 1 -0.000925216 0.000867390 -0.000379413 17 6 -0.000128062 0.000000485 -0.000952209 18 1 0.000991368 -0.001017905 0.000417869 19 1 0.001691821 -0.000241839 -0.000607717 20 1 -0.000557558 0.000404942 -0.001519397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699482 RMS 0.000728305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002081786 RMS 0.000538948 Search for a local minimum. Step number 26 out of a maximum of 120 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 18 19 21 24 25 26 DE= -7.31D-04 DEPred=-4.68D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 7.1352D-01 1.6328D+00 Trust test= 1.56D+00 RLast= 5.44D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00019 0.00140 0.00473 0.00544 0.00944 Eigenvalues --- 0.01044 0.02166 0.02678 0.03169 0.04006 Eigenvalues --- 0.04168 0.04530 0.04798 0.04909 0.05434 Eigenvalues --- 0.05568 0.06113 0.06469 0.07567 0.07742 Eigenvalues --- 0.08126 0.08421 0.08663 0.08749 0.08809 Eigenvalues --- 0.08913 0.09029 0.10221 0.10428 0.12539 Eigenvalues --- 0.12830 0.14789 0.17395 0.18860 0.19516 Eigenvalues --- 0.27379 0.27748 0.28278 0.34680 0.36937 Eigenvalues --- 0.37190 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37311 0.37432 0.37675 Eigenvalues --- 0.42098 0.44794 0.48648 0.51201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.37634459D-04. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -234.054634599481 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.77380 0.00368 0.00000 0.22252 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.96535492D-03 EMin= 1.85298171D-04 Iteration 1 RMS(Cart)= 0.06893924 RMS(Int)= 0.02294224 Iteration 2 RMS(Cart)= 0.01295107 RMS(Int)= 0.00858393 Iteration 3 RMS(Cart)= 0.00093003 RMS(Int)= 0.00853102 Iteration 4 RMS(Cart)= 0.00002180 RMS(Int)= 0.00853095 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00853095 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00853095 ClnCor: largest displacement from symmetrization is 6.94D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04584 0.00061 0.00002 -0.00004 -0.00003 2.04581 R2 2.04982 0.00028 0.00002 0.00025 0.00027 2.05009 R3 2.93412 -0.00208 -0.00203 0.00304 0.00233 2.93645 R4 2.93520 -0.00102 -0.00258 0.00440 -0.00183 2.93338 R5 2.04238 0.00044 0.00061 0.00028 0.00129 2.04367 R6 2.05218 -0.00099 -0.00047 -0.00096 -0.00143 2.05075 R7 2.05100 -0.00048 -0.00043 0.00164 0.00121 2.05221 R8 5.64289 -0.00083 -0.02320 0.10103 0.07996 5.72285 R9 5.64289 -0.00083 -0.02320 0.10103 0.07996 5.72285 R10 2.05390 -0.00025 -0.00008 0.00082 0.00074 2.05465 R11 2.05296 -0.00032 -0.00033 0.00054 0.00021 2.05316 R12 2.93477 -0.00159 -0.00379 0.00305 -0.00498 2.92979 R13 2.05296 -0.00032 -0.00033 0.00054 0.00021 2.05316 R14 2.05390 -0.00025 -0.00008 0.00082 0.00074 2.05465 R15 2.93520 -0.00102 -0.00258 0.00440 -0.00183 2.93338 R16 2.04982 0.00028 0.00002 0.00025 0.00027 2.05009 R17 2.04584 0.00061 0.00002 -0.00004 -0.00003 2.04581 R18 2.93412 -0.00208 -0.00203 0.00304 0.00233 2.93645 R19 2.05218 -0.00099 -0.00047 -0.00096 -0.00143 2.05075 R20 2.05100 -0.00048 -0.00043 0.00164 0.00121 2.05221 R21 2.04238 0.00044 0.00061 0.00028 0.00129 2.04367 A1 1.85373 0.00001 -0.00028 0.00126 -0.00002 1.85371 A2 1.93050 -0.00048 -0.00119 0.01652 0.01930 1.94980 A3 1.90226 0.00072 0.00034 0.00780 0.00999 1.91224 A4 1.88246 0.00028 0.00052 -0.00456 -0.00440 1.87806 A5 1.89340 0.00038 0.00278 -0.01262 -0.00767 1.88573 A6 1.99574 -0.00084 -0.00198 -0.00854 -0.01713 1.97860 A7 1.94876 0.00017 0.00339 -0.02527 -0.02661 1.92215 A8 1.94100 -0.00079 -0.00194 0.01495 0.00970 1.95069 A9 1.93253 0.00015 -0.00886 -0.03819 -0.08012 1.85241 A10 1.19905 -0.00022 -0.00387 -0.00331 -0.01708 1.18197 A11 1.88317 0.00038 0.00116 0.01121 0.01996 1.90313 A12 1.87681 -0.00018 0.00164 0.01449 0.04000 1.91682 A13 1.15059 -0.00036 0.01571 -0.12512 -0.09745 1.05313 A14 1.87865 0.00031 0.00495 0.02572 0.03954 1.91820 A15 1.39475 0.00044 -0.00961 0.13932 0.12915 1.52390 A16 2.99528 -0.00076 0.00775 -0.16708 -0.15666 2.83861 A17 1.97691 0.00032 -0.01445 0.11163 0.08470 2.06160 A18 1.90532 0.00020 0.00073 -0.00816 -0.00975 1.89557 A19 1.89102 -0.00015 0.00210 -0.00464 0.00132 1.89233 A20 2.02403 0.00067 -0.00416 0.01867 0.01195 2.03599 A21 1.86131 0.00013 0.00016 -0.00063 -0.00082 1.86049 A22 1.90618 -0.00040 0.00058 0.00268 0.00605 1.91222 A23 1.86905 -0.00050 0.00090 -0.00935 -0.00966 1.85939 A24 1.86905 -0.00050 0.00090 -0.00935 -0.00966 1.85939 A25 1.90618 -0.00040 0.00058 0.00268 0.00605 1.91222 A26 2.02403 0.00067 -0.00416 0.01867 0.01195 2.03599 A27 1.86131 0.00013 0.00016 -0.00063 -0.00082 1.86049 A28 1.89102 -0.00015 0.00210 -0.00464 0.00132 1.89233 A29 1.90532 0.00020 0.00073 -0.00816 -0.00975 1.89557 A30 1.89340 0.00038 0.00278 -0.01262 -0.00767 1.88573 A31 1.90226 0.00072 0.00034 0.00780 0.00999 1.91224 A32 1.99574 -0.00084 -0.00198 -0.00854 -0.01713 1.97860 A33 1.85373 0.00001 -0.00028 0.00126 -0.00002 1.85371 A34 1.88246 0.00028 0.00052 -0.00456 -0.00440 1.87806 A35 1.93050 -0.00048 -0.00119 0.01652 0.01930 1.94980 A36 1.19905 -0.00022 -0.00387 -0.00331 -0.01708 1.18197 A37 1.39475 0.00044 -0.00961 0.13932 0.12915 1.52390 A38 2.99528 -0.00076 0.00775 -0.16708 -0.15666 2.83861 A39 1.15059 -0.00036 0.01571 -0.12512 -0.09745 1.05313 A40 1.94100 -0.00079 -0.00194 0.01495 0.00970 1.95069 A41 1.93253 0.00015 -0.00886 -0.03819 -0.08012 1.85241 A42 1.94876 0.00017 0.00339 -0.02527 -0.02661 1.92215 A43 1.87865 0.00031 0.00495 0.02572 0.03954 1.91820 A44 1.88317 0.00038 0.00116 0.01121 0.01996 1.90313 A45 1.87681 -0.00018 0.00164 0.01449 0.04000 1.91682 A46 1.97691 0.00032 -0.01445 0.11163 0.08470 2.06160 D1 -1.53374 0.00020 -0.00504 0.11707 0.11109 -1.42264 D2 0.57083 0.00026 -0.00258 0.12438 0.12479 0.69561 D3 2.65874 0.00022 -0.00334 0.14126 0.12797 2.78671 D4 -0.63925 -0.00060 0.01025 -0.03412 -0.01603 -0.65528 D5 2.72916 0.00029 -0.00436 0.10928 0.10319 2.83235 D6 -1.44946 0.00035 -0.00190 0.11658 0.11688 -1.33258 D7 0.63845 0.00031 -0.00266 0.13346 0.12007 0.75852 D8 -2.65954 -0.00051 0.01093 -0.04192 -0.02394 -2.68347 D9 0.62157 0.00015 -0.00699 0.13411 0.12663 0.74821 D10 2.72613 0.00020 -0.00453 0.14142 0.14033 2.86646 D11 -1.46914 0.00016 -0.00529 0.15830 0.14352 -1.32562 D12 1.51606 -0.00066 0.00831 -0.01709 -0.00049 1.51557 D13 2.73590 -0.00057 -0.00332 0.00336 -0.00145 2.73445 D14 -1.52671 -0.00040 -0.00157 -0.00430 -0.00691 -1.53362 D15 0.57449 -0.00070 -0.00162 -0.00746 -0.01043 0.56406 D16 -1.53604 0.00002 -0.00196 0.00221 -0.00034 -1.53638 D17 0.48453 0.00020 -0.00021 -0.00545 -0.00580 0.47874 D18 2.58574 -0.00011 -0.00026 -0.00861 -0.00932 2.57642 D19 0.56547 0.00011 -0.00060 -0.01829 -0.02211 0.54336 D20 2.58604 0.00028 0.00115 -0.02595 -0.02756 2.55848 D21 -1.59594 -0.00002 0.00110 -0.02911 -0.03109 -1.62703 D22 0.81593 -0.00092 0.01000 -0.13835 -0.12887 0.68705 D23 -1.32211 -0.00029 0.00945 -0.14856 -0.13723 -1.45933 D24 2.93916 -0.00075 0.00217 -0.19168 -0.21814 2.72103 D25 -0.10449 -0.00017 0.00526 -0.05065 -0.04046 -0.14495 D26 -1.93206 -0.00035 -0.01104 0.07834 0.05510 -1.87696 D27 0.29232 0.00037 -0.01599 0.15068 0.12409 0.41641 D28 2.29807 0.00071 -0.01588 0.13413 0.10347 2.40154 D29 -0.40155 -0.00033 -0.14128 -0.09651 -0.21349 -0.61504 D30 -1.93206 -0.00035 -0.01104 0.07834 0.05510 -1.87696 D31 2.29807 0.00071 -0.01588 0.13413 0.10347 2.40154 D32 -0.40155 -0.00033 -0.14128 -0.09651 -0.21349 -0.61504 D33 0.29232 0.00037 -0.01599 0.15068 0.12409 0.41641 D34 -3.06119 0.00038 -0.00354 0.00494 -0.00215 -3.06334 D35 -1.05198 0.00007 -0.00258 0.00060 -0.00521 -1.05719 D36 1.10898 0.00051 -0.00421 0.00579 -0.00429 1.10469 D37 1.06103 -0.00006 -0.00192 -0.00025 -0.00306 1.05797 D38 3.07025 -0.00038 -0.00096 -0.00459 -0.00613 3.06412 D39 -1.05198 0.00007 -0.00258 0.00060 -0.00521 -1.05719 D40 -0.94818 0.00026 -0.00288 0.00408 0.00000 -0.94818 D41 1.06103 -0.00006 -0.00192 -0.00025 -0.00306 1.05797 D42 -3.06119 0.00038 -0.00354 0.00494 -0.00215 -3.06334 D43 2.58574 -0.00011 -0.00026 -0.00861 -0.00932 2.57642 D44 0.57449 -0.00070 -0.00162 -0.00746 -0.01043 0.56406 D45 -1.59594 -0.00002 0.00110 -0.02911 -0.03109 -1.62703 D46 0.48453 0.00020 -0.00021 -0.00545 -0.00580 0.47874 D47 -1.52671 -0.00040 -0.00157 -0.00430 -0.00691 -1.53362 D48 2.58604 0.00028 0.00115 -0.02595 -0.02756 2.55848 D49 -1.53604 0.00002 -0.00196 0.00221 -0.00034 -1.53638 D50 2.73590 -0.00057 -0.00332 0.00336 -0.00145 2.73445 D51 0.56547 0.00011 -0.00060 -0.01829 -0.02211 0.54336 D52 1.51606 -0.00066 0.00831 -0.01709 -0.00049 1.51557 D53 2.72613 0.00020 -0.00453 0.14142 0.14033 2.86646 D54 -1.46914 0.00016 -0.00529 0.15830 0.14352 -1.32562 D55 0.62157 0.00015 -0.00699 0.13411 0.12663 0.74821 D56 -2.65954 -0.00051 0.01093 -0.04192 -0.02394 -2.68347 D57 -1.44946 0.00035 -0.00190 0.11658 0.11688 -1.33258 D58 0.63845 0.00031 -0.00266 0.13346 0.12007 0.75852 D59 2.72916 0.00029 -0.00436 0.10928 0.10319 2.83235 D60 -0.63925 -0.00060 0.01025 -0.03412 -0.01603 -0.65528 D61 0.57083 0.00026 -0.00258 0.12438 0.12479 0.69561 D62 2.65874 0.00022 -0.00334 0.14126 0.12797 2.78671 D63 -1.53374 0.00020 -0.00504 0.11707 0.11109 -1.42264 D64 -0.10449 -0.00017 0.00526 -0.05065 -0.04046 -0.14495 D65 0.81593 -0.00092 0.01000 -0.13835 -0.12887 0.68705 D66 -1.32211 -0.00029 0.00945 -0.14856 -0.13723 -1.45933 D67 2.93916 -0.00075 0.00217 -0.19168 -0.21814 2.72103 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.350152 0.001800 NO RMS Displacement 0.070820 0.001200 NO Predicted change in Energy=-1.419650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271540 2.591845 0.117787 2 1 0 -0.486565 2.892148 1.135429 3 1 0 0.436602 3.317118 -0.268781 4 6 0 -1.539505 2.649070 -0.778650 5 1 0 -2.134379 1.756719 -0.639388 6 1 0 -2.149390 3.519153 -0.558025 7 1 0 -1.182803 2.697756 -1.803227 8 6 0 0.417939 1.201102 0.120916 9 1 0 0.257192 0.731997 -0.846690 10 1 0 1.489711 1.349429 0.219701 11 6 0 0.002318 0.221320 1.248288 12 1 0 0.634432 -0.656177 1.143953 13 1 0 0.236016 0.659206 2.215657 14 6 0 -1.479750 -0.240121 1.258491 15 1 0 -1.513379 -1.254049 1.642861 16 1 0 -1.851047 -0.289510 0.242758 17 6 0 -2.391622 0.635503 2.162028 18 1 0 -3.443323 0.476489 1.946815 19 1 0 -2.174931 0.341437 3.184737 20 1 0 -2.157566 1.682266 2.023941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082596 0.000000 3 H 1.084860 1.733391 0.000000 4 C 1.553901 2.198060 2.147383 0.000000 5 H 2.177365 2.674784 3.030205 1.081463 0.000000 6 H 2.200668 2.454772 2.609949 1.085209 1.764375 7 H 2.128828 3.026258 2.315299 1.085985 1.773575 8 C 1.552275 2.169562 2.151683 2.595654 2.720497 9 H 2.160743 3.024603 2.654999 2.628292 2.610104 10 H 2.157774 2.669120 2.284612 3.444114 3.746725 11 C 2.640534 2.717548 3.474776 3.518475 3.238247 12 H 3.524692 3.721198 4.221614 4.398530 4.082730 13 H 2.897200 2.583611 3.643784 4.009727 3.869702 14 C 3.283445 3.288262 4.319597 3.535667 2.831581 15 H 4.319597 4.301486 5.324695 4.593337 3.828711 16 H 3.288262 3.575139 4.301486 3.126594 2.246221 17 C 3.535667 3.126594 4.593337 3.664444 3.028404 18 H 4.228509 3.903354 5.294513 3.971498 3.168717 19 H 4.253636 3.681897 5.253719 4.630051 4.077818 20 H 2.831581 2.246221 3.828711 3.028404 2.664471 6 7 8 9 10 6 H 0.000000 7 H 1.777501 0.000000 8 C 3.524982 2.916278 0.000000 9 H 3.693670 2.617777 1.087273 0.000000 10 H 4.307622 3.612832 1.086487 1.742847 0.000000 11 C 4.332241 4.104752 1.550380 2.171332 2.131421 12 H 5.299035 4.820485 2.131421 2.456012 2.368163 13 H 4.643573 4.724422 2.171332 3.063285 2.456012 14 C 4.228509 4.253636 2.640534 2.897200 3.524692 15 H 5.294513 5.253719 3.474776 3.643784 4.221614 16 H 3.903354 3.681897 2.717548 2.583611 3.721198 17 C 3.971498 4.630051 3.518475 4.009727 4.398530 18 H 4.148046 4.909867 4.332241 4.643573 5.299035 19 H 4.909867 5.605028 4.104752 4.724422 4.820485 20 H 3.168717 4.077818 3.238247 3.869702 4.082730 11 12 13 14 15 11 C 0.000000 12 H 1.086487 0.000000 13 H 1.087273 1.742847 0.000000 14 C 1.552275 2.157774 2.160743 0.000000 15 H 2.151683 2.284612 2.654999 1.084860 0.000000 16 H 2.169562 2.669120 3.024603 1.082596 1.733391 17 C 2.595654 3.444114 2.628292 1.553901 2.147383 18 H 3.524982 4.307622 3.693670 2.200668 2.609949 19 H 2.916278 3.612832 2.617777 2.128828 2.315299 20 H 2.720497 3.746725 2.610104 2.177365 3.030205 16 17 18 19 20 16 H 0.000000 17 C 2.198060 0.000000 18 H 2.454772 1.085209 0.000000 19 H 3.026258 1.085985 1.777501 0.000000 20 H 2.674784 1.081463 1.764375 1.773575 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238925 -1.624244 0.039814 2 1 0 1.222684 -1.304012 -0.279065 3 1 0 0.354760 -2.638605 0.406657 4 6 0 -0.764800 -1.664968 -1.145718 5 1 0 -1.149476 -0.673465 -1.341954 6 1 0 -0.304762 -2.051510 -2.049394 7 1 0 -1.573831 -2.318866 -0.833872 8 6 0 -0.238925 -0.737451 1.220838 9 1 0 -1.325037 -0.768249 1.260513 10 1 0 0.118119 -1.178175 2.147518 11 6 0 0.238925 0.737451 1.220838 12 1 0 -0.118119 1.178175 2.147518 13 1 0 1.325037 0.768249 1.260513 14 6 0 -0.238925 1.624244 0.039814 15 1 0 -0.354760 2.638605 0.406657 16 1 0 -1.222684 1.304012 -0.279065 17 6 0 0.764800 1.664968 -1.145718 18 1 0 0.304762 2.051510 -2.049394 19 1 0 1.573831 2.318866 -0.833872 20 1 0 1.149476 0.673465 -1.341954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2580123 2.3392996 1.7738587 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.0068612119 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.056184939 A.U. after 10 cycles Convg = 0.3518D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001230857 0.001592290 0.002513972 2 1 -0.002013872 -0.000308722 0.000573752 3 1 -0.000292573 0.001109486 0.000345347 4 6 0.010861649 -0.002707838 0.005035179 5 1 -0.002190761 0.001937556 -0.002505454 6 1 0.001659258 -0.000375607 -0.002055815 7 1 -0.008356606 -0.000966091 -0.001496116 8 6 -0.000785473 0.000787277 -0.000080367 9 1 0.000112463 -0.001326380 0.001072499 10 1 -0.000251264 0.000174487 -0.000507964 11 6 -0.001111370 0.000024467 0.000086546 12 1 -0.000296901 0.000060097 0.000509749 13 1 0.001031244 0.000836936 -0.001076224 14 6 -0.000315915 -0.001983835 -0.002516952 15 1 -0.001006499 -0.000553555 -0.000341116 16 1 -0.001170219 0.001671338 -0.000563381 17 6 0.009430080 -0.005975904 -0.005101275 18 1 0.001428596 -0.000945825 0.002045757 19 1 -0.005062345 0.006708663 0.001539825 20 1 -0.002900349 0.000241159 0.002522038 ------------------------------------------------------------------- Cartesian Forces: Max 0.010861649 RMS 0.002980047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003215086 RMS 0.001108025 Search for a local minimum. Step number 27 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -8.81D-05 DEPred=-1.42D-03 R= 6.20D-02 Trust test= 6.20D-02 RLast= 8.70D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00352 0.00593 0.00943 0.01038 Eigenvalues --- 0.01505 0.02289 0.02599 0.03159 0.03673 Eigenvalues --- 0.04126 0.04534 0.04882 0.04943 0.05440 Eigenvalues --- 0.05639 0.06291 0.06494 0.07758 0.08140 Eigenvalues --- 0.08226 0.08269 0.08502 0.08670 0.08849 Eigenvalues --- 0.08930 0.09018 0.10011 0.10150 0.12599 Eigenvalues --- 0.12658 0.14752 0.17851 0.18438 0.18928 Eigenvalues --- 0.26074 0.27743 0.28162 0.34080 0.36918 Eigenvalues --- 0.37184 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37303 0.37429 0.37621 Eigenvalues --- 0.39897 0.42722 0.48364 0.51348 RFO step: Lambda=-1.64714425D-03 EMin= 8.12676803D-04 Quartic linear search produced a step of -0.41970. Iteration 1 RMS(Cart)= 0.02213877 RMS(Int)= 0.02333519 Iteration 2 RMS(Cart)= 0.01332480 RMS(Int)= 0.00399292 Iteration 3 RMS(Cart)= 0.00067880 RMS(Int)= 0.00392678 Iteration 4 RMS(Cart)= 0.00000640 RMS(Int)= 0.00392677 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00392677 ClnCor: largest displacement from symmetrization is 3.95D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04581 0.00085 0.00001 0.00058 0.00059 2.04640 R2 2.05009 0.00043 -0.00011 0.00014 0.00003 2.05012 R3 2.93645 -0.00051 -0.00098 -0.00078 -0.00172 2.93472 R4 2.93338 -0.00047 0.00077 0.00532 0.00763 2.94100 R5 2.04367 -0.00076 -0.00054 -0.00553 -0.00563 2.03804 R6 2.05075 -0.00165 0.00060 -0.00008 0.00052 2.05127 R7 2.05221 -0.00138 -0.00051 -0.00095 -0.00146 2.05075 R8 5.72285 -0.00018 -0.03356 0.12066 0.08552 5.80838 R9 5.72285 -0.00018 -0.03356 0.12066 0.08552 5.80838 R10 2.05465 -0.00040 -0.00031 -0.00041 -0.00072 2.05392 R11 2.05316 -0.00027 -0.00009 0.00006 -0.00003 2.05313 R12 2.92979 -0.00195 0.00209 0.00476 0.00929 2.93908 R13 2.05316 -0.00027 -0.00009 0.00006 -0.00003 2.05313 R14 2.05465 -0.00040 -0.00031 -0.00041 -0.00072 2.05392 R15 2.93338 -0.00047 0.00077 0.00532 0.00763 2.94100 R16 2.05009 0.00043 -0.00011 0.00014 0.00003 2.05012 R17 2.04581 0.00085 0.00001 0.00058 0.00059 2.04640 R18 2.93645 -0.00051 -0.00098 -0.00078 -0.00172 2.93472 R19 2.05075 -0.00165 0.00060 -0.00008 0.00052 2.05127 R20 2.05221 -0.00138 -0.00051 -0.00095 -0.00146 2.05075 R21 2.04367 -0.00076 -0.00054 -0.00553 -0.00563 2.03804 A1 1.85371 -0.00018 0.00001 0.00326 0.00379 1.85749 A2 1.94980 -0.00016 -0.00810 0.00258 -0.00724 1.94256 A3 1.91224 0.00167 -0.00419 0.00635 0.00077 1.91301 A4 1.87806 0.00040 0.00185 0.00019 0.00194 1.88000 A5 1.88573 0.00088 0.00322 -0.00713 -0.00454 1.88119 A6 1.97860 -0.00246 0.00719 -0.00524 0.00530 1.98391 A7 1.92215 0.00166 0.01117 -0.00969 0.00370 1.92585 A8 1.95069 -0.00139 -0.00407 0.00344 -0.00015 1.95054 A9 1.85241 0.00311 0.03362 0.02468 0.07433 1.92674 A10 1.18197 -0.00119 0.00717 0.00476 0.01576 1.19773 A11 1.90313 0.00007 -0.00838 -0.00150 -0.01335 1.88978 A12 1.91682 -0.00188 -0.01679 -0.01130 -0.03674 1.88008 A13 1.05313 0.00193 0.04090 -0.07971 -0.04250 1.01064 A14 1.91820 -0.00158 -0.01660 -0.00554 -0.02934 1.88886 A15 1.52390 0.00014 -0.05421 0.07889 0.02356 1.54746 A16 2.83861 0.00129 0.06575 -0.08153 -0.02255 2.81606 A17 2.06160 -0.00192 -0.03555 0.06338 0.03060 2.09220 A18 1.89557 0.00071 0.00409 -0.00010 0.00509 1.90065 A19 1.89233 -0.00015 -0.00055 -0.00479 -0.00651 1.88583 A20 2.03599 0.00048 -0.00502 0.01360 0.00871 2.04470 A21 1.86049 -0.00001 0.00034 -0.00165 -0.00130 1.85919 A22 1.91222 -0.00114 -0.00254 -0.00296 -0.00629 1.90594 A23 1.85939 0.00007 0.00405 -0.00543 -0.00070 1.85869 A24 1.85939 0.00007 0.00405 -0.00543 -0.00070 1.85869 A25 1.91222 -0.00114 -0.00254 -0.00296 -0.00629 1.90594 A26 2.03599 0.00048 -0.00502 0.01360 0.00871 2.04470 A27 1.86049 -0.00001 0.00034 -0.00165 -0.00130 1.85919 A28 1.89233 -0.00015 -0.00055 -0.00479 -0.00651 1.88583 A29 1.89557 0.00071 0.00409 -0.00010 0.00509 1.90065 A30 1.88573 0.00088 0.00322 -0.00713 -0.00454 1.88119 A31 1.91224 0.00167 -0.00419 0.00635 0.00077 1.91301 A32 1.97860 -0.00246 0.00719 -0.00524 0.00530 1.98391 A33 1.85371 -0.00018 0.00001 0.00326 0.00379 1.85749 A34 1.87806 0.00040 0.00185 0.00019 0.00194 1.88000 A35 1.94980 -0.00016 -0.00810 0.00258 -0.00724 1.94256 A36 1.18197 -0.00119 0.00717 0.00476 0.01576 1.19773 A37 1.52390 0.00014 -0.05421 0.07889 0.02356 1.54746 A38 2.83861 0.00129 0.06575 -0.08153 -0.02255 2.81606 A39 1.05313 0.00193 0.04090 -0.07971 -0.04250 1.01064 A40 1.95069 -0.00139 -0.00407 0.00344 -0.00015 1.95054 A41 1.85241 0.00311 0.03362 0.02468 0.07433 1.92674 A42 1.92215 0.00166 0.01117 -0.00969 0.00370 1.92585 A43 1.91820 -0.00158 -0.01660 -0.00554 -0.02934 1.88886 A44 1.90313 0.00007 -0.00838 -0.00150 -0.01335 1.88978 A45 1.91682 -0.00188 -0.01679 -0.01130 -0.03674 1.88008 A46 2.06160 -0.00192 -0.03555 0.06338 0.03060 2.09220 D1 -1.42264 0.00035 -0.04663 0.07515 0.02954 -1.39311 D2 0.69561 0.00066 -0.05237 0.06886 0.01505 0.71066 D3 2.78671 -0.00009 -0.05371 0.07951 0.02716 2.81387 D4 -0.65528 0.00038 0.00673 -0.02573 -0.02062 -0.67590 D5 2.83235 0.00042 -0.04331 0.06968 0.02779 2.86013 D6 -1.33258 0.00072 -0.04906 0.06339 0.01330 -1.31928 D7 0.75852 -0.00003 -0.05039 0.07404 0.02541 0.78393 D8 -2.68347 0.00045 0.01005 -0.03120 -0.02237 -2.70584 D9 0.74821 0.00054 -0.05315 0.08163 0.02891 0.77711 D10 2.86646 0.00085 -0.05890 0.07534 0.01442 2.88088 D11 -1.32562 0.00010 -0.06023 0.08599 0.02653 -1.29910 D12 1.51557 0.00057 0.00021 -0.01925 -0.02125 1.49432 D13 2.73445 -0.00127 0.00061 -0.01298 -0.01189 2.72255 D14 -1.53362 -0.00098 0.00290 -0.01752 -0.01421 -1.54783 D15 0.56406 -0.00068 0.00438 -0.01912 -0.01430 0.54975 D16 -1.53638 -0.00012 0.00014 -0.00966 -0.00949 -1.54587 D17 0.47874 0.00017 0.00243 -0.01420 -0.01180 0.46693 D18 2.57642 0.00047 0.00391 -0.01581 -0.01190 2.56452 D19 0.54336 -0.00053 0.00928 -0.01746 -0.00688 0.53648 D20 2.55848 -0.00024 0.01157 -0.02201 -0.00920 2.54928 D21 -1.62703 0.00005 0.01305 -0.02361 -0.00930 -1.63632 D22 0.68705 -0.00159 0.05409 -0.10596 -0.05219 0.63486 D23 -1.45933 -0.00098 0.05759 -0.10296 -0.04561 -1.50494 D24 2.72103 0.00206 0.09155 -0.08830 0.01823 2.73926 D25 -0.14495 0.00012 0.01698 -0.04310 -0.02759 -0.17254 D26 -1.87696 -0.00211 -0.02313 0.07799 0.06126 -1.81569 D27 0.41641 -0.00021 -0.05208 0.14112 0.09486 0.51127 D28 2.40154 -0.00079 -0.04343 0.11268 0.07565 2.47719 D29 -0.61504 0.00322 0.08960 0.30301 0.38068 -0.23436 D30 -1.87696 -0.00211 -0.02313 0.07799 0.06126 -1.81569 D31 2.40154 -0.00079 -0.04343 0.11268 0.07565 2.47719 D32 -0.61504 0.00322 0.08960 0.30301 0.38068 -0.23436 D33 0.41641 -0.00021 -0.05208 0.14112 0.09486 0.51127 D34 -3.06334 -0.00002 0.00090 0.01396 0.01607 -3.04727 D35 -1.05719 -0.00055 0.00219 0.00770 0.01111 -1.04607 D36 1.10469 -0.00019 0.00180 0.01547 0.01937 1.12406 D37 1.05797 -0.00038 0.00129 0.00618 0.00781 1.06578 D38 3.06412 -0.00092 0.00257 -0.00008 0.00285 3.06697 D39 -1.05719 -0.00055 0.00219 0.00770 0.01111 -1.04607 D40 -0.94818 0.00015 0.00000 0.01244 0.01276 -0.93541 D41 1.05797 -0.00038 0.00129 0.00618 0.00781 1.06578 D42 -3.06334 -0.00002 0.00090 0.01396 0.01607 -3.04727 D43 2.57642 0.00047 0.00391 -0.01581 -0.01190 2.56452 D44 0.56406 -0.00068 0.00438 -0.01912 -0.01430 0.54975 D45 -1.62703 0.00005 0.01305 -0.02361 -0.00930 -1.63632 D46 0.47874 0.00017 0.00243 -0.01420 -0.01180 0.46693 D47 -1.53362 -0.00098 0.00290 -0.01752 -0.01421 -1.54783 D48 2.55848 -0.00024 0.01157 -0.02201 -0.00920 2.54928 D49 -1.53638 -0.00012 0.00014 -0.00966 -0.00949 -1.54587 D50 2.73445 -0.00127 0.00061 -0.01298 -0.01189 2.72255 D51 0.54336 -0.00053 0.00928 -0.01746 -0.00688 0.53648 D52 1.51557 0.00057 0.00021 -0.01925 -0.02125 1.49432 D53 2.86646 0.00085 -0.05890 0.07534 0.01442 2.88088 D54 -1.32562 0.00010 -0.06023 0.08599 0.02653 -1.29910 D55 0.74821 0.00054 -0.05315 0.08163 0.02891 0.77711 D56 -2.68347 0.00045 0.01005 -0.03120 -0.02237 -2.70584 D57 -1.33258 0.00072 -0.04906 0.06339 0.01330 -1.31928 D58 0.75852 -0.00003 -0.05039 0.07404 0.02541 0.78393 D59 2.83235 0.00042 -0.04331 0.06968 0.02779 2.86013 D60 -0.65528 0.00038 0.00673 -0.02573 -0.02062 -0.67590 D61 0.69561 0.00066 -0.05237 0.06886 0.01505 0.71066 D62 2.78671 -0.00009 -0.05371 0.07951 0.02716 2.81387 D63 -1.42264 0.00035 -0.04663 0.07515 0.02954 -1.39311 D64 -0.14495 0.00012 0.01698 -0.04310 -0.02759 -0.17254 D65 0.68705 -0.00159 0.05409 -0.10596 -0.05219 0.63486 D66 -1.45933 -0.00098 0.05759 -0.10296 -0.04561 -1.50494 D67 2.72103 0.00206 0.09155 -0.08830 0.01823 2.73926 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.122895 0.001800 NO RMS Displacement 0.029544 0.001200 NO Predicted change in Energy=-1.666301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254405 2.602928 0.108408 2 1 0 -0.475104 2.906722 1.124131 3 1 0 0.468280 3.315558 -0.274787 4 6 0 -1.517991 2.681266 -0.791030 5 1 0 -2.142959 1.816149 -0.635736 6 1 0 -2.106842 3.568687 -0.581226 7 1 0 -1.235780 2.701102 -1.838717 8 6 0 0.419972 1.200346 0.117633 9 1 0 0.254566 0.723847 -0.845133 10 1 0 1.492908 1.343308 0.211393 11 6 0 0.004287 0.220363 1.251558 12 1 0 0.641113 -0.654283 1.152229 13 1 0 0.240090 0.666736 2.214094 14 6 0 -1.475886 -0.260191 1.267801 15 1 0 -1.490346 -1.275902 1.648689 16 1 0 -1.853615 -0.307890 0.254027 17 6 0 -2.399990 0.597683 2.174364 18 1 0 -3.449654 0.411455 1.969898 19 1 0 -2.213731 0.377367 3.220526 20 1 0 -2.206502 1.647449 2.020476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082910 0.000000 3 H 1.084874 1.736114 0.000000 4 C 1.552988 2.192324 2.148047 0.000000 5 H 2.177019 2.658613 3.032670 1.078485 0.000000 6 H 2.199957 2.451328 2.605616 1.085486 1.753758 7 H 2.182665 3.065840 2.393168 1.085212 1.747364 8 C 1.556312 2.173918 2.151848 2.602785 2.741422 9 H 2.167772 3.029086 2.662317 2.641282 2.642934 10 H 2.156467 2.674028 2.275083 3.443906 3.763075 11 C 2.655246 2.731772 3.482133 3.541968 3.274000 12 H 3.535667 3.731955 4.222071 4.423106 4.129275 13 H 2.902978 2.591729 3.641821 4.022431 3.888651 14 C 3.321696 3.324386 4.352625 3.590644 2.894759 15 H 4.352625 4.335922 5.349531 4.648888 3.899394 16 H 3.324386 3.604318 4.335922 3.184311 2.320978 17 C 3.590644 3.184311 4.648888 3.729987 3.073660 18 H 4.298525 3.973616 5.368671 4.062768 3.235729 19 H 4.298530 3.716898 5.295598 4.678096 4.116534 20 H 2.894759 2.320978 3.899394 3.073660 2.662322 6 7 8 9 10 6 H 0.000000 7 H 1.758618 0.000000 8 C 3.533021 2.970031 0.000000 9 H 3.706617 2.667935 1.086889 0.000000 10 H 4.305666 3.673185 1.086471 1.741685 0.000000 11 C 4.362022 4.152304 1.555296 2.170771 2.135168 12 H 5.328190 4.871046 2.135168 2.457258 2.366664 13 H 4.662964 4.768869 2.170771 3.059794 2.457258 14 C 4.298525 4.298530 2.655246 2.902978 3.535667 15 H 5.368671 5.295598 3.482133 3.641821 4.222071 16 H 3.973616 3.716898 2.731772 2.591729 3.731955 17 C 4.062768 4.678096 3.541968 4.022431 4.423106 18 H 4.275452 4.964803 4.362022 4.662964 5.328190 19 H 4.964803 5.652616 4.152304 4.768869 4.871046 20 H 3.235729 4.116534 3.274000 3.888651 4.129275 11 12 13 14 15 11 C 0.000000 12 H 1.086471 0.000000 13 H 1.086889 1.741685 0.000000 14 C 1.556312 2.156467 2.167772 0.000000 15 H 2.151848 2.275083 2.662317 1.084874 0.000000 16 H 2.173918 2.674028 3.029086 1.082910 1.736114 17 C 2.602785 3.443906 2.641282 1.552988 2.148047 18 H 3.533021 4.305666 3.706617 2.199957 2.605616 19 H 2.970031 3.673185 2.667935 2.182665 2.393168 20 H 2.741422 3.763075 2.642934 2.177019 3.032670 16 17 18 19 20 16 H 0.000000 17 C 2.192324 0.000000 18 H 2.451328 1.085486 0.000000 19 H 3.065840 1.085212 1.758618 0.000000 20 H 2.658613 1.078485 1.753758 1.747364 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240852 -1.643291 0.047085 2 1 0 1.222993 -1.323656 -0.278378 3 1 0 0.358083 -2.650688 0.432262 4 6 0 -0.755294 -1.705207 -1.142718 5 1 0 -1.120869 -0.718082 -1.377384 6 1 0 -0.292587 -2.117608 -2.033846 7 1 0 -1.610808 -2.322351 -0.887935 8 6 0 -0.240852 -0.739410 1.218865 9 1 0 -1.326839 -0.761632 1.257151 10 1 0 0.110177 -1.178192 2.148741 11 6 0 0.240852 0.739410 1.218865 12 1 0 -0.110177 1.178192 2.148741 13 1 0 1.326839 0.761632 1.257151 14 6 0 -0.240852 1.643291 0.047085 15 1 0 -0.358083 2.650688 0.432262 16 1 0 -1.222993 1.323656 -0.278378 17 6 0 0.755294 1.705207 -1.142718 18 1 0 0.292587 2.117608 -2.033846 19 1 0 1.610808 2.322351 -0.887935 20 1 0 1.120869 0.718082 -1.377384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2613066 2.2807575 1.7391849 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.8405619707 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.057519321 A.U. after 9 cycles Convg = 0.2378D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001823530 -0.000354569 -0.002880215 2 1 -0.002299219 -0.000337210 0.000141271 3 1 -0.000286499 0.001263194 0.000595543 4 6 0.002576212 -0.001705398 0.003871870 5 1 -0.003497308 -0.001020095 0.000681731 6 1 0.001766543 0.000029265 -0.000061497 7 1 0.000868629 -0.000284051 0.000744752 8 6 -0.002006179 -0.000263607 0.000439881 9 1 -0.000180119 -0.000509938 0.000549145 10 1 -0.000266248 -0.000354157 -0.000153918 11 6 -0.001196807 0.001634309 -0.000429448 12 1 0.000073226 0.000436760 0.000154546 13 1 0.000241511 0.000483665 -0.000549345 14 6 0.001531331 -0.001081126 0.002869287 15 1 -0.001114876 -0.000663483 -0.000590979 16 1 -0.001344236 0.001896408 -0.000129403 17 6 0.002991000 -0.000677062 -0.003890004 18 1 0.001198801 -0.001298269 0.000051838 19 1 0.000801089 -0.000430496 -0.000750190 20 1 -0.001680380 0.003235860 -0.000664866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890004 RMS 0.001495429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003411174 RMS 0.000778482 Search for a local minimum. Step number 28 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -1.33D-03 DEPred=-1.67D-03 R= 8.01D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 6.0000D-01 1.8852D+00 Trust test= 8.01D-01 RLast= 6.28D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00355 0.00724 0.00949 0.01262 Eigenvalues --- 0.01386 0.02013 0.02852 0.03150 0.03876 Eigenvalues --- 0.04275 0.04542 0.04983 0.05037 0.05471 Eigenvalues --- 0.05562 0.06245 0.06486 0.07890 0.08037 Eigenvalues --- 0.08071 0.08548 0.08652 0.08794 0.08923 Eigenvalues --- 0.09017 0.09325 0.09970 0.10406 0.12220 Eigenvalues --- 0.12658 0.14768 0.15899 0.17974 0.19024 Eigenvalues --- 0.25539 0.27773 0.28068 0.33659 0.36986 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37431 0.37492 Eigenvalues --- 0.38992 0.43344 0.48639 0.51371 RFO step: Lambda=-6.58709709D-04 EMin= 9.34606043D-04 Quartic linear search produced a step of -0.07572. Iteration 1 RMS(Cart)= 0.01247701 RMS(Int)= 0.00018468 Iteration 2 RMS(Cart)= 0.00011410 RMS(Int)= 0.00014876 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014876 ClnCor: largest displacement from symmetrization is 1.42D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04640 0.00051 -0.00004 0.00084 0.00080 2.04720 R2 2.05012 0.00043 0.00000 0.00031 0.00031 2.05042 R3 2.93472 -0.00341 0.00013 -0.00800 -0.00791 2.92681 R4 2.94100 -0.00124 -0.00058 -0.00464 -0.00530 2.93570 R5 2.03804 0.00168 0.00043 0.00056 0.00102 2.03907 R6 2.05127 -0.00095 -0.00004 -0.00142 -0.00146 2.04981 R7 2.05075 -0.00050 0.00011 -0.00183 -0.00172 2.04904 R8 5.80838 -0.00173 -0.00648 0.01950 0.01311 5.82149 R9 5.80838 -0.00173 -0.00648 0.01950 0.01311 5.82149 R10 2.05392 -0.00024 0.00005 -0.00099 -0.00094 2.05299 R11 2.05313 -0.00032 0.00000 -0.00066 -0.00066 2.05247 R12 2.93908 -0.00195 -0.00070 -0.00844 -0.00931 2.92977 R13 2.05313 -0.00032 0.00000 -0.00066 -0.00066 2.05247 R14 2.05392 -0.00024 0.00005 -0.00099 -0.00094 2.05299 R15 2.94100 -0.00124 -0.00058 -0.00464 -0.00530 2.93570 R16 2.05012 0.00043 0.00000 0.00031 0.00031 2.05042 R17 2.04640 0.00051 -0.00004 0.00084 0.00080 2.04720 R18 2.93472 -0.00341 0.00013 -0.00800 -0.00791 2.92681 R19 2.05127 -0.00095 -0.00004 -0.00142 -0.00146 2.04981 R20 2.05075 -0.00050 0.00011 -0.00183 -0.00172 2.04904 R21 2.03804 0.00168 0.00043 0.00056 0.00102 2.03907 A1 1.85749 0.00009 -0.00029 0.00217 0.00186 1.85935 A2 1.94256 -0.00100 0.00055 -0.01032 -0.00976 1.93280 A3 1.91301 0.00081 -0.00006 0.00370 0.00364 1.91665 A4 1.88000 0.00007 -0.00015 0.00276 0.00264 1.88264 A5 1.88119 0.00085 0.00034 0.00617 0.00649 1.88768 A6 1.98391 -0.00071 -0.00040 -0.00354 -0.00401 1.97989 A7 1.92585 0.00094 -0.00028 0.01448 0.01425 1.94010 A8 1.95054 -0.00117 0.00001 -0.00840 -0.00839 1.94215 A9 1.92674 0.00002 -0.00563 0.00001 -0.00614 1.92060 A10 1.19773 -0.00019 -0.00119 0.00424 0.00306 1.20079 A11 1.88978 0.00041 0.00101 -0.00118 -0.00014 1.88964 A12 1.88008 -0.00043 0.00278 -0.00255 0.00049 1.88057 A13 1.01064 0.00083 0.00322 -0.00083 0.00236 1.01299 A14 1.88886 0.00025 0.00222 -0.00250 0.00002 1.88888 A15 1.54746 -0.00013 -0.00178 0.00723 0.00563 1.55309 A16 2.81606 0.00013 0.00171 -0.00539 -0.00295 2.81311 A17 2.09220 -0.00102 -0.00232 -0.00681 -0.00930 2.08290 A18 1.90065 0.00017 -0.00039 0.00401 0.00363 1.90428 A19 1.88583 0.00005 0.00049 0.00381 0.00433 1.89015 A20 2.04470 0.00060 -0.00066 -0.00535 -0.00607 2.03863 A21 1.85919 0.00009 0.00010 -0.00073 -0.00065 1.85854 A22 1.90594 -0.00038 0.00048 -0.00195 -0.00145 1.90449 A23 1.85869 -0.00057 0.00005 0.00052 0.00060 1.85929 A24 1.85869 -0.00057 0.00005 0.00052 0.00060 1.85929 A25 1.90594 -0.00038 0.00048 -0.00195 -0.00145 1.90449 A26 2.04470 0.00060 -0.00066 -0.00535 -0.00607 2.03863 A27 1.85919 0.00009 0.00010 -0.00073 -0.00065 1.85854 A28 1.88583 0.00005 0.00049 0.00381 0.00433 1.89015 A29 1.90065 0.00017 -0.00039 0.00401 0.00363 1.90428 A30 1.88119 0.00085 0.00034 0.00617 0.00649 1.88768 A31 1.91301 0.00081 -0.00006 0.00370 0.00364 1.91665 A32 1.98391 -0.00071 -0.00040 -0.00354 -0.00401 1.97989 A33 1.85749 0.00009 -0.00029 0.00217 0.00186 1.85935 A34 1.88000 0.00007 -0.00015 0.00276 0.00264 1.88264 A35 1.94256 -0.00100 0.00055 -0.01032 -0.00976 1.93280 A36 1.19773 -0.00019 -0.00119 0.00424 0.00306 1.20079 A37 1.54746 -0.00013 -0.00178 0.00723 0.00563 1.55309 A38 2.81606 0.00013 0.00171 -0.00539 -0.00295 2.81311 A39 1.01064 0.00083 0.00322 -0.00083 0.00236 1.01299 A40 1.95054 -0.00117 0.00001 -0.00840 -0.00839 1.94215 A41 1.92674 0.00002 -0.00563 0.00001 -0.00614 1.92060 A42 1.92585 0.00094 -0.00028 0.01448 0.01425 1.94010 A43 1.88886 0.00025 0.00222 -0.00250 0.00002 1.88888 A44 1.88978 0.00041 0.00101 -0.00118 -0.00014 1.88964 A45 1.88008 -0.00043 0.00278 -0.00255 0.00049 1.88057 A46 2.09220 -0.00102 -0.00232 -0.00681 -0.00930 2.08290 D1 -1.39311 -0.00003 -0.00224 0.02056 0.01834 -1.37477 D2 0.71066 0.00035 -0.00114 0.02335 0.02223 0.73289 D3 2.81387 -0.00010 -0.00206 0.01459 0.01264 2.82650 D4 -0.67590 0.00004 0.00156 0.00885 0.01027 -0.66562 D5 2.86013 0.00037 -0.00210 0.02197 0.01989 2.88003 D6 -1.31928 0.00076 -0.00101 0.02477 0.02378 -1.29550 D7 0.78393 0.00031 -0.00192 0.01600 0.01419 0.79812 D8 -2.70584 0.00045 0.00169 0.01027 0.01183 -2.69401 D9 0.77711 -0.00030 -0.00219 0.01453 0.01243 0.78954 D10 2.88088 0.00008 -0.00109 0.01733 0.01632 2.89720 D11 -1.29910 -0.00036 -0.00201 0.00856 0.00673 -1.29237 D12 1.49432 -0.00023 0.00161 0.00283 0.00436 1.49869 D13 2.72255 -0.00113 0.00090 -0.03373 -0.03285 2.68970 D14 -1.54783 -0.00091 0.00108 -0.03046 -0.02938 -1.57721 D15 0.54975 -0.00121 0.00108 -0.03041 -0.02933 0.52042 D16 -1.54587 -0.00015 0.00072 -0.02584 -0.02512 -1.57098 D17 0.46693 0.00008 0.00089 -0.02257 -0.02165 0.44529 D18 2.56452 -0.00023 0.00090 -0.02252 -0.02159 2.54292 D19 0.53648 0.00008 0.00052 -0.02035 -0.01985 0.51663 D20 2.54928 0.00030 0.00070 -0.01708 -0.01638 2.53290 D21 -1.63632 0.00000 0.00070 -0.01703 -0.01633 -1.65265 D22 0.63486 -0.00099 0.00395 -0.02721 -0.02317 0.61169 D23 -1.50494 -0.00040 0.00345 -0.02515 -0.02167 -1.52661 D24 2.73926 -0.00068 -0.00138 -0.02023 -0.02189 2.71737 D25 -0.17254 -0.00046 0.00209 -0.01546 -0.01323 -0.18576 D26 -1.81569 0.00002 -0.00464 0.03214 0.02727 -1.78842 D27 0.51127 0.00085 -0.00718 0.05151 0.04416 0.55543 D28 2.47719 0.00120 -0.00573 0.04533 0.03946 2.51665 D29 -0.23436 -0.00053 -0.02882 0.04665 0.01814 -0.21622 D30 -1.81569 0.00002 -0.00464 0.03214 0.02727 -1.78842 D31 2.47719 0.00120 -0.00573 0.04533 0.03946 2.51665 D32 -0.23436 -0.00053 -0.02882 0.04665 0.01814 -0.21622 D33 0.51127 0.00085 -0.00718 0.05151 0.04416 0.55543 D34 -3.04727 0.00023 -0.00122 0.02495 0.02372 -3.02355 D35 -1.04607 -0.00014 -0.00084 0.02342 0.02257 -1.02351 D36 1.12406 0.00021 -0.00147 0.02309 0.02160 1.14566 D37 1.06578 -0.00013 -0.00059 0.02528 0.02468 1.09046 D38 3.06697 -0.00050 -0.00022 0.02375 0.02353 3.09051 D39 -1.04607 -0.00014 -0.00084 0.02342 0.02257 -1.02351 D40 -0.93541 0.00025 -0.00097 0.02680 0.02583 -0.90958 D41 1.06578 -0.00013 -0.00059 0.02528 0.02468 1.09046 D42 -3.04727 0.00023 -0.00122 0.02495 0.02372 -3.02355 D43 2.56452 -0.00023 0.00090 -0.02252 -0.02159 2.54292 D44 0.54975 -0.00121 0.00108 -0.03041 -0.02933 0.52042 D45 -1.63632 0.00000 0.00070 -0.01703 -0.01633 -1.65265 D46 0.46693 0.00008 0.00089 -0.02257 -0.02165 0.44529 D47 -1.54783 -0.00091 0.00108 -0.03046 -0.02938 -1.57721 D48 2.54928 0.00030 0.00070 -0.01708 -0.01638 2.53290 D49 -1.54587 -0.00015 0.00072 -0.02584 -0.02512 -1.57098 D50 2.72255 -0.00113 0.00090 -0.03373 -0.03285 2.68970 D51 0.53648 0.00008 0.00052 -0.02035 -0.01985 0.51663 D52 1.49432 -0.00023 0.00161 0.00283 0.00436 1.49869 D53 2.88088 0.00008 -0.00109 0.01733 0.01632 2.89720 D54 -1.29910 -0.00036 -0.00201 0.00856 0.00673 -1.29237 D55 0.77711 -0.00030 -0.00219 0.01453 0.01243 0.78954 D56 -2.70584 0.00045 0.00169 0.01027 0.01183 -2.69401 D57 -1.31928 0.00076 -0.00101 0.02477 0.02378 -1.29550 D58 0.78393 0.00031 -0.00192 0.01600 0.01419 0.79812 D59 2.86013 0.00037 -0.00210 0.02197 0.01989 2.88003 D60 -0.67590 0.00004 0.00156 0.00885 0.01027 -0.66562 D61 0.71066 0.00035 -0.00114 0.02335 0.02223 0.73289 D62 2.81387 -0.00010 -0.00206 0.01459 0.01264 2.82650 D63 -1.39311 -0.00003 -0.00224 0.02056 0.01834 -1.37477 D64 -0.17254 -0.00046 0.00209 -0.01546 -0.01323 -0.18576 D65 0.63486 -0.00099 0.00395 -0.02721 -0.02317 0.61169 D66 -1.50494 -0.00040 0.00345 -0.02515 -0.02167 -1.52661 D67 2.73926 -0.00068 -0.00138 -0.02023 -0.02189 2.71737 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.046011 0.001800 NO RMS Displacement 0.012514 0.001200 NO Predicted change in Energy=-3.499916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254164 2.597925 0.109926 2 1 0 -0.488702 2.895862 1.124733 3 1 0 0.469401 3.315302 -0.263080 4 6 0 -1.511840 2.679642 -0.790278 5 1 0 -2.154627 1.826125 -0.639832 6 1 0 -2.085077 3.577370 -0.585132 7 1 0 -1.220929 2.694327 -1.834724 8 6 0 0.412904 1.194932 0.113802 9 1 0 0.231818 0.712425 -0.842569 10 1 0 1.487852 1.328672 0.192929 11 6 0 0.003345 0.229205 1.255415 12 1 0 0.648313 -0.640564 1.170686 13 1 0 0.232634 0.691084 2.211629 14 6 0 -1.472108 -0.256908 1.266270 15 1 0 -1.489451 -1.276508 1.636975 16 1 0 -1.855150 -0.290554 0.253475 17 6 0 -2.394573 0.594356 2.173575 18 1 0 -3.440887 0.389706 1.973705 19 1 0 -2.198598 0.371311 3.216436 20 1 0 -2.221751 1.648992 2.024660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.085038 1.737790 0.000000 4 C 1.548804 2.181932 2.146466 0.000000 5 H 2.183935 2.652042 3.040577 1.079027 0.000000 6 H 2.189671 2.436494 2.588002 1.084713 1.753479 7 H 2.173843 3.055349 2.390166 1.084304 1.747380 8 C 1.553508 2.174405 2.154345 2.593523 2.749288 9 H 2.167611 3.026024 2.677166 2.629262 2.641316 10 H 2.156969 2.689073 2.278571 3.433652 3.769430 11 C 2.643727 2.714820 3.470883 3.533452 3.286177 12 H 3.525265 3.715000 4.211480 4.419887 4.149578 13 H 2.879266 2.561780 3.614797 4.001124 3.888208 14 C 3.312189 3.305613 4.343852 3.585288 2.904838 15 H 4.343852 4.321176 5.341538 4.641463 3.905463 16 H 3.305613 3.574845 4.321176 3.166913 2.316897 17 C 3.585288 3.166913 4.641463 3.729886 3.080598 18 H 4.301756 3.964462 5.371467 4.074877 3.247820 19 H 4.288245 3.697611 5.281319 4.674803 4.121798 20 H 2.904838 2.316897 3.905463 3.080598 2.671216 6 7 8 9 10 6 H 0.000000 7 H 1.757270 0.000000 8 C 3.521993 2.952008 0.000000 9 H 3.693533 2.650053 1.086393 0.000000 10 H 4.292767 3.648820 1.086122 1.740586 0.000000 11 C 4.354231 4.138192 1.550370 2.165003 2.131071 12 H 5.324029 4.862926 2.131071 2.461146 2.353449 13 H 4.639429 4.743290 2.165003 3.054273 2.461146 14 C 4.301756 4.288245 2.643727 2.879266 3.525265 15 H 5.371467 5.281319 3.470883 3.614797 4.211480 16 H 3.964462 3.697611 2.714820 2.561780 3.715000 17 C 4.074877 4.674803 3.533452 4.001124 4.419887 18 H 4.306630 4.974296 4.354231 4.639429 5.324029 19 H 4.974296 5.645039 4.138192 4.743290 4.862926 20 H 3.247820 4.121798 3.286177 3.888208 4.149578 11 12 13 14 15 11 C 0.000000 12 H 1.086122 0.000000 13 H 1.086393 1.740586 0.000000 14 C 1.553508 2.156969 2.167611 0.000000 15 H 2.154345 2.278571 2.677166 1.085038 0.000000 16 H 2.174405 2.689073 3.026024 1.083332 1.737790 17 C 2.593523 3.433652 2.629262 1.548804 2.146466 18 H 3.521993 4.292767 3.693533 2.189671 2.588002 19 H 2.952008 3.648820 2.650053 2.173843 2.390166 20 H 2.749288 3.769430 2.641316 2.183935 3.040577 16 17 18 19 20 16 H 0.000000 17 C 2.181932 0.000000 18 H 2.436494 1.084713 0.000000 19 H 3.055349 1.084304 1.757270 0.000000 20 H 2.652042 1.079027 1.753479 1.747380 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245498 -1.637797 0.048447 2 1 0 1.220492 -1.305863 -0.287433 3 1 0 0.377289 -2.643985 0.432534 4 6 0 -0.748465 -1.708161 -1.137251 5 1 0 -1.119866 -0.727839 -1.392848 6 1 0 -0.280868 -2.134919 -2.018065 7 1 0 -1.599685 -2.325430 -0.872452 8 6 0 -0.245498 -0.735284 1.213684 9 1 0 -1.331502 -0.747828 1.239900 10 1 0 0.090485 -1.173241 2.149083 11 6 0 0.245498 0.735284 1.213684 12 1 0 -0.090485 1.173241 2.149083 13 1 0 1.331502 0.747828 1.239900 14 6 0 -0.245498 1.637797 0.048447 15 1 0 -0.377289 2.643985 0.432534 16 1 0 -1.220492 1.305863 -0.287433 17 6 0 0.748465 1.708161 -1.137251 18 1 0 0.280868 2.134919 -2.018065 19 1 0 1.599685 2.325430 -0.872452 20 1 0 1.119866 0.727839 -1.392848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2908143 2.2865074 1.7468859 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.3295235663 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.058033765 A.U. after 8 cycles Convg = 0.9981D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802878 -0.000635187 -0.001389157 2 1 -0.001035342 -0.000606601 0.000220466 3 1 -0.000498513 0.000989924 0.000487629 4 6 0.001929602 0.000029986 0.002095615 5 1 -0.002358681 -0.000990645 0.001374707 6 1 0.000768580 0.000375791 -0.000505057 7 1 0.000272098 -0.000333411 -0.000266704 8 6 -0.000290412 0.000009645 0.000146574 9 1 -0.000193137 -0.000286007 0.000060471 10 1 0.000011377 0.000049032 -0.000231990 11 6 -0.000208286 0.000203771 -0.000144950 12 1 -0.000026338 -0.000042629 0.000232038 13 1 0.000073221 0.000337324 -0.000060081 14 6 0.001021456 -0.000145527 0.001383215 15 1 -0.001062974 -0.000321694 -0.000482542 16 1 -0.000277205 0.001168299 -0.000216190 17 6 0.001298979 -0.001411641 -0.002106131 18 1 0.000261566 -0.000816637 0.000501701 19 1 0.000430516 0.000032731 0.000264415 20 1 -0.000919384 0.002393477 -0.001364029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393477 RMS 0.000894640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001655508 RMS 0.000373355 Search for a local minimum. Step number 29 out of a maximum of 120 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 28 29 DE= -5.14D-04 DEPred=-3.50D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.0091D+00 5.6861D-01 Trust test= 1.47D+00 RLast= 1.90D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00062 0.00443 0.00719 0.00949 0.00968 Eigenvalues --- 0.01413 0.01720 0.02894 0.03169 0.03849 Eigenvalues --- 0.04304 0.04542 0.04964 0.04980 0.05492 Eigenvalues --- 0.05565 0.06247 0.06488 0.07868 0.07933 Eigenvalues --- 0.08133 0.08515 0.08632 0.08862 0.08961 Eigenvalues --- 0.09014 0.09187 0.09666 0.10383 0.12621 Eigenvalues --- 0.12793 0.14732 0.16134 0.17988 0.19010 Eigenvalues --- 0.25746 0.27772 0.28005 0.33587 0.36760 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37354 0.37428 0.37685 Eigenvalues --- 0.38316 0.43164 0.47847 0.51362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.24885736D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.04487 -1.04487 Iteration 1 RMS(Cart)= 0.08544455 RMS(Int)= 0.05296003 Iteration 2 RMS(Cart)= 0.02788488 RMS(Int)= 0.00565357 Iteration 3 RMS(Cart)= 0.00161716 RMS(Int)= 0.00550327 Iteration 4 RMS(Cart)= 0.00000638 RMS(Int)= 0.00550326 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00550326 ClnCor: largest displacement from symmetrization is 2.85D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04720 0.00026 0.00083 -0.00208 -0.00124 2.04596 R2 2.05042 0.00015 0.00032 -0.00086 -0.00054 2.04988 R3 2.92681 -0.00131 -0.00826 -0.01303 -0.02015 2.90666 R4 2.93570 -0.00028 -0.00554 0.00408 0.00075 2.93645 R5 2.03907 0.00166 0.00107 0.00264 0.00684 2.04590 R6 2.04981 -0.00019 -0.00153 0.00157 0.00004 2.04985 R7 2.04904 0.00033 -0.00179 0.00207 0.00027 2.04931 R8 5.82149 -0.00105 0.01370 0.17263 0.18253 6.00401 R9 5.82149 -0.00105 0.01370 0.17263 0.18253 6.00401 R10 2.05299 0.00011 -0.00098 -0.00040 -0.00138 2.05161 R11 2.05247 0.00000 -0.00069 0.00027 -0.00042 2.05205 R12 2.92977 -0.00037 -0.00973 0.00707 0.00188 2.93166 R13 2.05247 0.00000 -0.00069 0.00027 -0.00042 2.05205 R14 2.05299 0.00011 -0.00098 -0.00040 -0.00138 2.05161 R15 2.93570 -0.00028 -0.00554 0.00408 0.00075 2.93645 R16 2.05042 0.00015 0.00032 -0.00086 -0.00054 2.04988 R17 2.04720 0.00026 0.00083 -0.00208 -0.00124 2.04596 R18 2.92681 -0.00131 -0.00826 -0.01303 -0.02015 2.90666 R19 2.04981 -0.00019 -0.00153 0.00157 0.00004 2.04985 R20 2.04904 0.00033 -0.00179 0.00207 0.00027 2.04931 R21 2.03907 0.00166 0.00107 0.00264 0.00684 2.04590 A1 1.85935 0.00008 0.00194 0.00115 0.00305 1.86240 A2 1.93280 -0.00036 -0.01020 -0.00019 -0.01093 1.92187 A3 1.91665 0.00015 0.00380 -0.00780 -0.00566 1.91099 A4 1.88264 -0.00028 0.00276 -0.00594 -0.00267 1.87997 A5 1.88768 0.00047 0.00678 0.00320 0.01162 1.89931 A6 1.97989 -0.00003 -0.00419 0.00927 0.00506 1.98496 A7 1.94010 0.00009 0.01489 0.00784 0.00634 1.94643 A8 1.94215 -0.00024 -0.00877 0.00574 -0.00305 1.93910 A9 1.92060 -0.00002 -0.00641 0.00394 0.00581 1.92641 A10 1.20079 -0.00007 0.00320 0.01141 0.01602 1.21681 A11 1.88964 0.00022 -0.00015 -0.00775 -0.00063 1.88901 A12 1.88057 -0.00001 0.00051 0.00330 0.00686 1.88743 A13 1.01299 0.00014 0.00247 -0.14941 -0.14694 0.86605 A14 1.88888 -0.00004 0.00002 -0.01388 -0.01586 1.87302 A15 1.55309 0.00006 0.00588 0.18571 0.19668 1.74977 A16 2.81311 0.00006 -0.00308 -0.19392 -0.20109 2.61202 A17 2.08290 -0.00024 -0.00971 0.08635 0.05486 2.13777 A18 1.90428 0.00004 0.00379 -0.00505 -0.00004 1.90424 A19 1.89015 -0.00002 0.00452 0.00655 0.01218 1.90233 A20 2.03863 0.00011 -0.00634 -0.00913 -0.01947 2.01916 A21 1.85854 0.00002 -0.00068 -0.00046 -0.00175 1.85679 A22 1.90449 -0.00011 -0.00151 0.00385 0.00293 1.90742 A23 1.85929 -0.00005 0.00062 0.00521 0.00767 1.86696 A24 1.85929 -0.00005 0.00062 0.00521 0.00767 1.86696 A25 1.90449 -0.00011 -0.00151 0.00385 0.00293 1.90742 A26 2.03863 0.00011 -0.00634 -0.00913 -0.01947 2.01916 A27 1.85854 0.00002 -0.00068 -0.00046 -0.00175 1.85679 A28 1.89015 -0.00002 0.00452 0.00655 0.01218 1.90233 A29 1.90428 0.00004 0.00379 -0.00505 -0.00004 1.90424 A30 1.88768 0.00047 0.00678 0.00320 0.01162 1.89931 A31 1.91665 0.00015 0.00380 -0.00780 -0.00566 1.91099 A32 1.97989 -0.00003 -0.00419 0.00927 0.00506 1.98496 A33 1.85935 0.00008 0.00194 0.00115 0.00305 1.86240 A34 1.88264 -0.00028 0.00276 -0.00594 -0.00267 1.87997 A35 1.93280 -0.00036 -0.01020 -0.00019 -0.01093 1.92187 A36 1.20079 -0.00007 0.00320 0.01141 0.01602 1.21681 A37 1.55309 0.00006 0.00588 0.18571 0.19668 1.74977 A38 2.81311 0.00006 -0.00308 -0.19392 -0.20109 2.61202 A39 1.01299 0.00014 0.00247 -0.14941 -0.14694 0.86605 A40 1.94215 -0.00024 -0.00877 0.00574 -0.00305 1.93910 A41 1.92060 -0.00002 -0.00641 0.00394 0.00581 1.92641 A42 1.94010 0.00009 0.01489 0.00784 0.00634 1.94643 A43 1.88888 -0.00004 0.00002 -0.01388 -0.01586 1.87302 A44 1.88964 0.00022 -0.00015 -0.00775 -0.00063 1.88901 A45 1.88057 -0.00001 0.00051 0.00330 0.00686 1.88743 A46 2.08290 -0.00024 -0.00971 0.08635 0.05486 2.13777 D1 -1.37477 0.00017 0.01916 0.24426 0.26406 -1.11071 D2 0.73289 0.00035 0.02323 0.24368 0.26551 0.99840 D3 2.82650 0.00014 0.01320 0.23261 0.24752 3.07402 D4 -0.66562 0.00021 0.01073 0.02411 0.03238 -0.63325 D5 2.88003 0.00043 0.02079 0.24643 0.26784 -3.13531 D6 -1.29550 0.00062 0.02485 0.24585 0.26929 -1.02621 D7 0.79812 0.00040 0.01483 0.23478 0.25130 1.04942 D8 -2.69401 0.00048 0.01236 0.02628 0.03616 -2.65785 D9 0.78954 0.00006 0.01299 0.24074 0.25190 1.04145 D10 2.89720 0.00025 0.01705 0.24016 0.25335 -3.13263 D11 -1.29237 0.00003 0.00703 0.22909 0.23536 -1.05701 D12 1.49869 0.00010 0.00456 0.02059 0.02022 1.51891 D13 2.68970 -0.00049 -0.03433 -0.07681 -0.11184 2.57787 D14 -1.57721 -0.00046 -0.03070 -0.07649 -0.10729 -1.68450 D15 0.52042 -0.00046 -0.03065 -0.07076 -0.10114 0.41929 D16 -1.57098 -0.00005 -0.02624 -0.07785 -0.10476 -1.67575 D17 0.44529 -0.00003 -0.02262 -0.07753 -0.10021 0.34507 D18 2.54292 -0.00003 -0.02256 -0.07181 -0.09407 2.44886 D19 0.51663 -0.00010 -0.02074 -0.07733 -0.09684 0.41979 D20 2.53290 -0.00008 -0.01712 -0.07702 -0.09229 2.44061 D21 -1.65265 -0.00008 -0.01706 -0.07129 -0.08614 -1.73879 D22 0.61169 -0.00034 -0.02421 -0.28409 -0.30797 0.30373 D23 -1.52661 -0.00026 -0.02264 -0.29107 -0.30779 -1.83440 D24 2.71737 -0.00032 -0.02287 -0.27242 -0.29242 2.42495 D25 -0.18576 -0.00028 -0.01382 -0.12128 -0.11194 -0.29771 D26 -1.78842 0.00022 0.02849 0.24755 0.27951 -1.50892 D27 0.55543 0.00030 0.04614 0.41810 0.48145 1.03688 D28 2.51665 0.00049 0.04123 0.32330 0.35771 2.87436 D29 -0.21622 -0.00005 0.01895 0.36775 0.38170 0.16548 D30 -1.78842 0.00022 0.02849 0.24755 0.27951 -1.50892 D31 2.51665 0.00049 0.04123 0.32330 0.35771 2.87436 D32 -0.21622 -0.00005 0.01895 0.36775 0.38170 0.16548 D33 0.55543 0.00030 0.04614 0.41810 0.48145 1.03688 D34 -3.02355 -0.00002 0.02478 0.01280 0.03720 -2.98635 D35 -1.02351 -0.00007 0.02358 0.01682 0.04060 -0.98291 D36 1.14566 -0.00003 0.02257 0.00626 0.02834 1.17401 D37 1.09046 -0.00007 0.02579 0.02337 0.04945 1.13992 D38 3.09051 -0.00012 0.02459 0.02739 0.05285 -3.13983 D39 -1.02351 -0.00007 0.02358 0.01682 0.04060 -0.98291 D40 -0.90958 -0.00001 0.02699 0.01935 0.04605 -0.86353 D41 1.09046 -0.00007 0.02579 0.02337 0.04945 1.13992 D42 -3.02355 -0.00002 0.02478 0.01280 0.03720 -2.98635 D43 2.54292 -0.00003 -0.02256 -0.07181 -0.09407 2.44886 D44 0.52042 -0.00046 -0.03065 -0.07076 -0.10114 0.41929 D45 -1.65265 -0.00008 -0.01706 -0.07129 -0.08614 -1.73879 D46 0.44529 -0.00003 -0.02262 -0.07753 -0.10021 0.34507 D47 -1.57721 -0.00046 -0.03070 -0.07649 -0.10729 -1.68450 D48 2.53290 -0.00008 -0.01712 -0.07702 -0.09229 2.44061 D49 -1.57098 -0.00005 -0.02624 -0.07785 -0.10476 -1.67575 D50 2.68970 -0.00049 -0.03433 -0.07681 -0.11184 2.57787 D51 0.51663 -0.00010 -0.02074 -0.07733 -0.09684 0.41979 D52 1.49869 0.00010 0.00456 0.02059 0.02022 1.51891 D53 2.89720 0.00025 0.01705 0.24016 0.25335 -3.13263 D54 -1.29237 0.00003 0.00703 0.22909 0.23536 -1.05701 D55 0.78954 0.00006 0.01299 0.24074 0.25190 1.04145 D56 -2.69401 0.00048 0.01236 0.02628 0.03616 -2.65785 D57 -1.29550 0.00062 0.02485 0.24585 0.26929 -1.02621 D58 0.79812 0.00040 0.01483 0.23478 0.25130 1.04942 D59 2.88003 0.00043 0.02079 0.24643 0.26784 -3.13531 D60 -0.66562 0.00021 0.01073 0.02411 0.03238 -0.63325 D61 0.73289 0.00035 0.02323 0.24368 0.26551 0.99840 D62 2.82650 0.00014 0.01320 0.23261 0.24752 3.07402 D63 -1.37477 0.00017 0.01916 0.24426 0.26406 -1.11071 D64 -0.18576 -0.00028 -0.01382 -0.12128 -0.11194 -0.29771 D65 0.61169 -0.00034 -0.02421 -0.28409 -0.30797 0.30373 D66 -1.52661 -0.00026 -0.02264 -0.29107 -0.30779 -1.83440 D67 2.71737 -0.00032 -0.02287 -0.27242 -0.29242 2.42495 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.444847 0.001800 NO RMS Displacement 0.103571 0.001200 NO Predicted change in Energy=-9.002628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267212 2.593607 0.120884 2 1 0 -0.569637 2.838429 1.131224 3 1 0 0.468560 3.334668 -0.172634 4 6 0 -1.465517 2.719611 -0.835182 5 1 0 -2.244125 2.007708 -0.592116 6 1 0 -1.892641 3.715975 -0.796831 7 1 0 -1.152678 2.541691 -1.858169 8 6 0 0.400499 1.190564 0.105117 9 1 0 0.189625 0.707329 -0.843927 10 1 0 1.478506 1.311580 0.154413 11 6 0 -0.002012 0.241174 1.264158 12 1 0 0.654436 -0.622094 1.209212 13 1 0 0.207197 0.725121 2.213207 14 6 0 -1.478053 -0.244461 1.255374 15 1 0 -1.504540 -1.289057 1.546581 16 1 0 -1.869517 -0.192337 0.247294 17 6 0 -2.391258 0.533145 2.218317 18 1 0 -3.407129 0.154303 2.184666 19 1 0 -2.040932 0.427266 3.239144 20 1 0 -2.415161 1.588479 1.977865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082675 0.000000 3 H 1.084751 1.739009 0.000000 4 C 1.538139 2.164132 2.134928 0.000000 5 H 2.181704 2.542421 3.048844 1.082644 0.000000 6 H 2.178057 2.497563 2.471899 1.084734 1.756025 7 H 2.168731 3.060140 2.469464 1.084448 1.754790 8 C 1.553903 2.170142 2.163090 2.589239 2.854452 9 H 2.167396 3.003212 2.726050 2.605542 2.770836 10 H 2.166159 2.735016 2.284696 3.410149 3.860036 11 C 2.628944 2.661880 3.443184 3.562544 3.404918 12 H 3.517758 3.671464 4.195236 4.454294 4.308398 13 H 2.845016 2.498045 3.545459 4.008570 3.940031 14 C 3.287527 3.216340 4.317253 3.627161 3.012034 15 H 4.317253 4.252376 5.312970 4.663018 3.998708 16 H 3.216340 3.414170 4.252376 3.132795 2.384352 17 C 3.627161 3.132795 4.663018 3.868008 3.177187 18 H 4.479785 4.045445 5.540085 4.412498 3.535280 19 H 4.190783 3.524449 5.137194 4.710210 4.149414 20 H 3.012034 2.384352 3.998708 3.177187 2.609561 6 7 8 9 10 6 H 0.000000 7 H 1.747263 0.000000 8 C 3.528413 2.844713 0.000000 9 H 3.659235 2.489046 1.085665 0.000000 10 H 4.248601 3.533665 1.085897 1.738682 0.000000 11 C 4.460538 4.045410 1.551366 2.167498 2.137578 12 H 5.415777 4.762774 2.137578 2.489737 2.351763 13 H 4.734433 4.661039 2.167498 3.057236 2.489737 14 C 4.479785 4.190783 2.628944 2.845016 3.517758 15 H 5.540085 5.137194 3.443184 3.545459 4.195236 16 H 4.045445 3.524449 2.661880 2.498045 3.671464 17 C 4.412498 4.710210 3.562544 4.008570 4.454294 18 H 4.885540 5.208329 4.460538 4.734433 5.415777 19 H 5.208329 5.589490 4.045410 4.661039 4.762774 20 H 3.535280 4.149414 3.404918 3.940031 4.308398 11 12 13 14 15 11 C 0.000000 12 H 1.085897 0.000000 13 H 1.085665 1.738682 0.000000 14 C 1.553903 2.166159 2.167396 0.000000 15 H 2.163090 2.284696 2.726050 1.084751 0.000000 16 H 2.170142 2.735016 3.003212 1.082675 1.739009 17 C 2.589239 3.410149 2.605542 1.538139 2.134928 18 H 3.528413 4.248601 3.659235 2.178057 2.471899 19 H 2.844713 3.533665 2.489046 2.168731 2.469464 20 H 2.854452 3.860036 2.770836 2.181704 3.048844 16 17 18 19 20 16 H 0.000000 17 C 2.164132 0.000000 18 H 2.497563 1.084734 0.000000 19 H 3.060140 1.084448 1.747263 0.000000 20 H 2.542421 1.082644 1.756025 1.754790 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255324 -1.623813 0.036716 2 1 0 1.188583 -1.225320 -0.340665 3 1 0 0.472386 -2.614147 0.422469 4 6 0 -0.755951 -1.780143 -1.111656 5 1 0 -1.012376 -0.823132 -1.548112 6 1 0 -0.360475 -2.416026 -1.896448 7 1 0 -1.668374 -2.242125 -0.750985 8 6 0 -0.255324 -0.732457 1.202623 9 1 0 -1.340987 -0.733776 1.201717 10 1 0 0.050772 -1.174785 2.145928 11 6 0 0.255324 0.732457 1.202623 12 1 0 -0.050772 1.174785 2.145928 13 1 0 1.340987 0.733776 1.201717 14 6 0 -0.255324 1.623813 0.036716 15 1 0 -0.472386 2.614147 0.422469 16 1 0 -1.188583 1.225320 -0.340665 17 6 0 0.755951 1.780143 -1.111656 18 1 0 0.360475 2.416026 -1.896448 19 1 0 1.668374 2.242125 -0.750985 20 1 0 1.012376 0.823132 -1.548112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3854241 2.2179947 1.7226598 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.0576403646 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059237739 A.U. after 10 cycles Convg = 0.8578D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003123262 0.000360161 0.000676127 2 1 -0.000494566 0.000713114 0.000679124 3 1 0.000545538 0.000239231 0.000359818 4 6 -0.002562337 -0.000174813 -0.001285132 5 1 -0.000411696 -0.000029742 0.000178567 6 1 -0.000206319 0.000202434 0.001289049 7 1 0.000602418 -0.001181971 -0.000221804 8 6 -0.000572553 -0.000796949 0.001631687 9 1 -0.000170433 -0.001151317 0.000200626 10 1 -0.000201671 0.000977962 0.000152940 11 6 0.000172235 0.000968263 -0.001630383 12 1 -0.000847536 -0.000528959 -0.000149522 13 1 0.000714091 0.000918661 -0.000202396 14 6 0.001892057 -0.002506441 -0.000692463 15 1 0.000201602 -0.000558966 -0.000362251 16 1 -0.000861058 -0.000132982 -0.000674708 17 6 -0.001635518 0.001971264 0.001298806 18 1 -0.000295983 0.000012524 -0.001287413 19 1 0.001272173 0.000379749 0.000215697 20 1 -0.000263705 0.000318777 -0.000176367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123262 RMS 0.001001420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002644338 RMS 0.000548619 Search for a local minimum. Step number 30 out of a maximum of 120 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 29 30 DE= -1.20D-03 DEPred=-9.00D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 1.85D+00 DXNew= 1.0091D+00 5.5361D+00 Trust test= 1.34D+00 RLast= 1.85D+00 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00086 0.00448 0.00829 0.00945 0.00988 Eigenvalues --- 0.01748 0.01784 0.03178 0.03217 0.04196 Eigenvalues --- 0.04344 0.04636 0.05039 0.05194 0.05554 Eigenvalues --- 0.05856 0.06370 0.06458 0.07590 0.07988 Eigenvalues --- 0.08051 0.08552 0.08640 0.08670 0.08778 Eigenvalues --- 0.09012 0.09261 0.09870 0.10471 0.12519 Eigenvalues --- 0.12699 0.14733 0.15746 0.17714 0.19274 Eigenvalues --- 0.25737 0.27744 0.27945 0.31655 0.36772 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37359 0.37415 0.37663 Eigenvalues --- 0.38418 0.43827 0.45314 0.51469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-9.43882187D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81877 0.50287 -0.32164 Iteration 1 RMS(Cart)= 0.01911654 RMS(Int)= 0.00074611 Iteration 2 RMS(Cart)= 0.00021239 RMS(Int)= 0.00070991 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00070991 ClnCor: largest displacement from symmetrization is 7.19D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04596 0.00093 0.00048 0.00187 0.00235 2.04831 R2 2.04988 0.00044 0.00020 0.00083 0.00103 2.05091 R3 2.90666 0.00264 0.00111 0.00606 0.00700 2.91366 R4 2.93645 0.00020 -0.00184 0.00017 -0.00208 2.93437 R5 2.04590 0.00001 -0.00091 0.00329 0.00214 2.04804 R6 2.04985 0.00031 -0.00048 0.00078 0.00030 2.05015 R7 2.04931 0.00058 -0.00060 0.00210 0.00150 2.05081 R8 6.00401 -0.00071 -0.02886 -0.06185 -0.09015 5.91387 R9 6.00401 -0.00071 -0.02886 -0.06185 -0.09015 5.91387 R10 2.05161 0.00037 -0.00005 0.00108 0.00103 2.05264 R11 2.05205 -0.00008 -0.00014 0.00033 0.00020 2.05225 R12 2.93166 -0.00202 -0.00334 -0.00435 -0.00850 2.92316 R13 2.05205 -0.00008 -0.00014 0.00033 0.00020 2.05225 R14 2.05161 0.00037 -0.00005 0.00108 0.00103 2.05264 R15 2.93645 0.00020 -0.00184 0.00017 -0.00208 2.93437 R16 2.04988 0.00044 0.00020 0.00083 0.00103 2.05091 R17 2.04596 0.00093 0.00048 0.00187 0.00235 2.04831 R18 2.90666 0.00264 0.00111 0.00606 0.00700 2.91366 R19 2.04985 0.00031 -0.00048 0.00078 0.00030 2.05015 R20 2.04931 0.00058 -0.00060 0.00210 0.00150 2.05081 R21 2.04590 0.00001 -0.00091 0.00329 0.00214 2.04804 A1 1.86240 -0.00028 0.00005 -0.00256 -0.00247 1.85994 A2 1.92187 -0.00021 -0.00116 0.00128 0.00003 1.92190 A3 1.91099 0.00057 0.00219 0.00186 0.00416 1.91516 A4 1.87997 0.00069 0.00133 0.00231 0.00354 1.88351 A5 1.89931 0.00008 -0.00002 -0.00009 -0.00047 1.89884 A6 1.98496 -0.00081 -0.00221 -0.00285 -0.00474 1.98022 A7 1.94643 0.00051 0.00343 -0.00052 0.00518 1.95161 A8 1.93910 -0.00063 -0.00215 0.00158 -0.00062 1.93847 A9 1.92641 -0.00019 -0.00303 -0.00732 -0.01178 1.91463 A10 1.21681 0.00015 -0.00192 0.00236 0.00033 1.21714 A11 1.88901 -0.00011 0.00007 -0.00144 -0.00263 1.88638 A12 1.88743 -0.00035 -0.00109 -0.00256 -0.00363 1.88380 A13 0.86605 0.00024 0.02739 -0.00695 0.02030 0.88635 A14 1.87302 0.00079 0.00288 0.01067 0.01391 1.88693 A15 1.74977 -0.00035 -0.03383 0.00646 -0.02751 1.72226 A16 2.61202 -0.00035 0.03550 -0.01698 0.01869 2.63072 A17 2.13777 -0.00034 -0.01293 0.00340 -0.00767 2.13010 A18 1.90424 0.00076 0.00117 0.00335 0.00449 1.90874 A19 1.90233 -0.00093 -0.00082 -0.00481 -0.00576 1.89656 A20 2.01916 0.00042 0.00158 -0.00028 0.00155 2.02071 A21 1.85679 0.00026 0.00011 0.00244 0.00259 1.85938 A22 1.90742 -0.00108 -0.00100 -0.00532 -0.00636 1.90106 A23 1.86696 0.00054 -0.00120 0.00486 0.00358 1.87054 A24 1.86696 0.00054 -0.00120 0.00486 0.00358 1.87054 A25 1.90742 -0.00108 -0.00100 -0.00532 -0.00636 1.90106 A26 2.01916 0.00042 0.00158 -0.00028 0.00155 2.02071 A27 1.85679 0.00026 0.00011 0.00244 0.00259 1.85938 A28 1.90233 -0.00093 -0.00082 -0.00481 -0.00576 1.89656 A29 1.90424 0.00076 0.00117 0.00335 0.00449 1.90874 A30 1.89931 0.00008 -0.00002 -0.00009 -0.00047 1.89884 A31 1.91099 0.00057 0.00219 0.00186 0.00416 1.91516 A32 1.98496 -0.00081 -0.00221 -0.00285 -0.00474 1.98022 A33 1.86240 -0.00028 0.00005 -0.00256 -0.00247 1.85994 A34 1.87997 0.00069 0.00133 0.00231 0.00354 1.88351 A35 1.92187 -0.00021 -0.00116 0.00128 0.00003 1.92190 A36 1.21681 0.00015 -0.00192 0.00236 0.00033 1.21714 A37 1.74977 -0.00035 -0.03383 0.00646 -0.02751 1.72226 A38 2.61202 -0.00035 0.03550 -0.01698 0.01869 2.63072 A39 0.86605 0.00024 0.02739 -0.00695 0.02030 0.88635 A40 1.93910 -0.00063 -0.00215 0.00158 -0.00062 1.93847 A41 1.92641 -0.00019 -0.00303 -0.00732 -0.01178 1.91463 A42 1.94643 0.00051 0.00343 -0.00052 0.00518 1.95161 A43 1.87302 0.00079 0.00288 0.01067 0.01391 1.88693 A44 1.88901 -0.00011 0.00007 -0.00144 -0.00263 1.88638 A45 1.88743 -0.00035 -0.00109 -0.00256 -0.00363 1.88380 A46 2.13777 -0.00034 -0.01293 0.00340 -0.00767 2.13010 D1 -1.11071 -0.00009 -0.04196 0.01600 -0.02567 -1.13638 D2 0.99840 -0.00031 -0.04097 0.01491 -0.02591 0.97248 D3 3.07402 0.00015 -0.04079 0.02449 -0.01659 3.05743 D4 -0.63325 -0.00019 -0.00256 0.00732 0.00478 -0.62847 D5 -3.13531 -0.00003 -0.04214 0.01706 -0.02474 3.12313 D6 -1.02621 -0.00025 -0.04115 0.01597 -0.02498 -1.05119 D7 1.04942 0.00021 -0.04098 0.02556 -0.01566 1.03375 D8 -2.65785 -0.00013 -0.00275 0.00838 0.00571 -2.65215 D9 1.04145 -0.00010 -0.04165 0.01735 -0.02363 1.01781 D10 -3.13263 -0.00032 -0.04067 0.01626 -0.02387 3.12668 D11 -1.05701 0.00014 -0.04049 0.02584 -0.01455 -1.07156 D12 1.51891 -0.00020 -0.00226 0.00867 0.00682 1.52572 D13 2.57787 -0.00037 0.00970 0.00733 0.01713 2.59500 D14 -1.68450 -0.00015 0.00999 0.00943 0.01950 -1.66500 D15 0.41929 0.00014 0.00890 0.01191 0.02083 0.44011 D16 -1.67575 -0.00035 0.01091 0.00525 0.01622 -1.65952 D17 0.34507 -0.00013 0.01120 0.00735 0.01859 0.36366 D18 2.44886 0.00016 0.01010 0.00984 0.01992 2.46877 D19 0.41979 0.00005 0.01117 0.00628 0.01733 0.43712 D20 2.44061 0.00027 0.01146 0.00838 0.01969 2.46031 D21 -1.73879 0.00056 0.01036 0.01087 0.02102 -1.71777 D22 0.30373 -0.00031 0.04836 -0.01225 0.03617 0.33989 D23 -1.83440 0.00023 0.04881 -0.01292 0.03541 -1.79898 D24 2.42495 -0.00046 0.04596 -0.02338 0.02235 2.44730 D25 -0.29771 -0.00007 0.01603 -0.00539 0.00792 -0.28979 D26 -1.50892 -0.00021 -0.04188 0.00236 -0.04013 -1.54904 D27 1.03688 0.00020 -0.07305 0.00959 -0.06646 0.97042 D28 2.87436 0.00034 -0.05214 0.00264 -0.04864 2.82572 D29 0.16548 -0.00026 -0.06334 -0.00494 -0.06738 0.09810 D30 -1.50892 -0.00021 -0.04188 0.00236 -0.04013 -1.54904 D31 2.87436 0.00034 -0.05214 0.00264 -0.04864 2.82572 D32 0.16548 -0.00026 -0.06334 -0.00494 -0.06738 0.09810 D33 1.03688 0.00020 -0.07305 0.00959 -0.06646 0.97042 D34 -2.98635 0.00005 0.00089 -0.02132 -0.02032 -3.00668 D35 -0.98291 0.00011 -0.00010 -0.01855 -0.01859 -1.00150 D36 1.17401 0.00056 0.00181 -0.01860 -0.01661 1.15740 D37 1.13992 -0.00040 -0.00102 -0.02127 -0.02231 1.11761 D38 -3.13983 -0.00034 -0.00201 -0.01850 -0.02057 3.12279 D39 -0.98291 0.00011 -0.00010 -0.01855 -0.01859 -1.00150 D40 -0.86353 -0.00046 -0.00004 -0.02404 -0.02404 -0.88757 D41 1.13992 -0.00040 -0.00102 -0.02127 -0.02231 1.11761 D42 -2.98635 0.00005 0.00089 -0.02132 -0.02032 -3.00668 D43 2.44886 0.00016 0.01010 0.00984 0.01992 2.46877 D44 0.41929 0.00014 0.00890 0.01191 0.02083 0.44011 D45 -1.73879 0.00056 0.01036 0.01087 0.02102 -1.71777 D46 0.34507 -0.00013 0.01120 0.00735 0.01859 0.36366 D47 -1.68450 -0.00015 0.00999 0.00943 0.01950 -1.66500 D48 2.44061 0.00027 0.01146 0.00838 0.01969 2.46031 D49 -1.67575 -0.00035 0.01091 0.00525 0.01622 -1.65952 D50 2.57787 -0.00037 0.00970 0.00733 0.01713 2.59500 D51 0.41979 0.00005 0.01117 0.00628 0.01733 0.43712 D52 1.51891 -0.00020 -0.00226 0.00867 0.00682 1.52572 D53 -3.13263 -0.00032 -0.04067 0.01626 -0.02387 3.12668 D54 -1.05701 0.00014 -0.04049 0.02584 -0.01455 -1.07156 D55 1.04145 -0.00010 -0.04165 0.01735 -0.02363 1.01781 D56 -2.65785 -0.00013 -0.00275 0.00838 0.00571 -2.65215 D57 -1.02621 -0.00025 -0.04115 0.01597 -0.02498 -1.05119 D58 1.04942 0.00021 -0.04098 0.02556 -0.01566 1.03375 D59 -3.13531 -0.00003 -0.04214 0.01706 -0.02474 3.12313 D60 -0.63325 -0.00019 -0.00256 0.00732 0.00478 -0.62847 D61 0.99840 -0.00031 -0.04097 0.01491 -0.02591 0.97248 D62 3.07402 0.00015 -0.04079 0.02449 -0.01659 3.05743 D63 -1.11071 -0.00009 -0.04196 0.01600 -0.02567 -1.13638 D64 -0.29771 -0.00007 0.01603 -0.00539 0.00792 -0.28979 D65 0.30373 -0.00031 0.04836 -0.01225 0.03617 0.33989 D66 -1.83440 0.00023 0.04881 -0.01292 0.03541 -1.79898 D67 2.42495 -0.00046 0.04596 -0.02338 0.02235 2.44730 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.087464 0.001800 NO RMS Displacement 0.019151 0.001200 NO Predicted change in Energy=-1.659146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268888 2.591350 0.129623 2 1 0 -0.565394 2.841845 1.141656 3 1 0 0.461040 3.335654 -0.172178 4 6 0 -1.478673 2.701086 -0.819935 5 1 0 -2.242729 1.969195 -0.585140 6 1 0 -1.928656 3.686778 -0.765926 7 1 0 -1.157426 2.532432 -1.842727 8 6 0 0.405905 1.192942 0.112004 9 1 0 0.206045 0.708603 -0.839479 10 1 0 1.482146 1.325596 0.171250 11 6 0 -0.000038 0.235637 1.257247 12 1 0 0.646717 -0.634363 1.192388 13 1 0 0.217588 0.712374 2.208672 14 6 0 -1.477626 -0.241670 1.246639 15 1 0 -1.510447 -1.284298 1.546169 16 1 0 -1.869116 -0.197741 0.236846 17 6 0 -2.387024 0.555488 2.203100 18 1 0 -3.411043 0.200587 2.153892 19 1 0 -2.037597 0.437130 3.223707 20 1 0 -2.386375 1.614075 1.970791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083917 0.000000 3 H 1.085297 1.738843 0.000000 4 C 1.541844 2.168348 2.141204 0.000000 5 H 2.189523 2.560625 3.057469 1.083778 0.000000 6 H 2.181010 2.492241 2.487262 1.084892 1.755397 7 H 2.164055 3.058232 2.460758 1.085240 1.754036 8 C 1.552804 2.173129 2.162178 2.587401 2.846724 9 H 2.170128 3.011767 2.722446 2.609338 2.765912 10 H 2.161015 2.726375 2.280556 3.411872 3.855001 11 C 2.625490 2.669327 3.444700 3.546757 3.380721 12 H 3.517531 3.681822 4.202090 4.437562 4.276332 13 H 2.844231 2.507235 3.550960 4.000592 3.929140 14 C 3.276396 3.217336 4.309143 3.595906 2.971316 15 H 4.309143 4.252272 5.308807 4.634948 3.957768 16 H 3.217336 3.428915 4.252272 3.110053 2.347522 17 C 3.595906 3.110053 4.634948 3.816731 3.129484 18 H 4.436953 4.012304 5.498389 4.339377 3.463412 19 H 4.164415 3.504992 5.116314 4.667862 4.110549 20 H 2.971316 2.347522 3.957768 3.129484 2.584479 6 7 8 9 10 6 H 0.000000 7 H 1.756932 0.000000 8 C 3.527060 2.838875 0.000000 9 H 3.664954 2.488355 1.086208 0.000000 10 H 4.252887 3.532690 1.086002 1.740887 0.000000 11 C 4.441078 4.027984 1.546870 2.159265 2.136415 12 H 5.398130 4.742937 2.136415 2.475123 2.362648 13 H 4.722465 4.649420 2.159265 3.048175 2.475123 14 C 4.436953 4.164415 2.625490 2.844231 3.517531 15 H 5.498389 5.116314 3.444700 3.550960 4.202090 16 H 4.012304 3.504992 2.669327 2.507235 3.681822 17 C 4.339377 4.667862 3.546757 4.000592 4.437562 18 H 4.782921 5.146771 4.441078 4.722465 5.398130 19 H 5.146771 5.552814 4.027984 4.649420 4.742937 20 H 3.463412 4.110549 3.380721 3.929140 4.276332 11 12 13 14 15 11 C 0.000000 12 H 1.086002 0.000000 13 H 1.086208 1.740887 0.000000 14 C 1.552804 2.161015 2.170128 0.000000 15 H 2.162178 2.280556 2.722446 1.085297 0.000000 16 H 2.173129 2.726375 3.011767 1.083917 1.738843 17 C 2.587401 3.411872 2.609338 1.541844 2.141204 18 H 3.527060 4.252887 3.664954 2.181010 2.487262 19 H 2.838875 3.532690 2.488355 2.164055 2.460758 20 H 2.846724 3.855001 2.765912 2.189523 3.057469 16 17 18 19 20 16 H 0.000000 17 C 2.168348 0.000000 18 H 2.492241 1.084892 0.000000 19 H 3.058232 1.085240 1.756932 0.000000 20 H 2.560625 1.083778 1.755397 1.754036 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251692 -1.618748 0.036340 2 1 0 1.192505 -1.231786 -0.337835 3 1 0 0.455722 -2.614991 0.415471 4 6 0 -0.764202 -1.748672 -1.116205 5 1 0 -1.028030 -0.782966 -1.531394 6 1 0 -0.368007 -2.362976 -1.917860 7 1 0 -1.673570 -2.215310 -0.751450 8 6 0 -0.251692 -0.731336 1.206940 9 1 0 -1.337856 -0.730057 1.216602 10 1 0 0.065203 -1.179523 2.144014 11 6 0 0.251692 0.731336 1.206940 12 1 0 -0.065203 1.179523 2.144014 13 1 0 1.337856 0.730057 1.216602 14 6 0 -0.251692 1.618748 0.036340 15 1 0 -0.455722 2.614991 0.415471 16 1 0 -1.192505 1.231786 -0.337835 17 6 0 0.764202 1.748672 -1.116205 18 1 0 0.368007 2.362976 -1.917860 19 1 0 1.673570 2.215310 -0.751450 20 1 0 1.028030 0.782966 -1.531394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544692 2.2539144 1.7420192 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.4810955757 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059409522 A.U. after 8 cycles Convg = 0.9199D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684307 0.000396033 0.000752545 2 1 -0.000073063 -0.000000496 0.000020899 3 1 -0.000190748 0.000069335 -0.000114518 4 6 -0.000921085 -0.000959044 -0.000611589 5 1 0.000720126 0.000496347 0.000695426 6 1 0.000338078 0.000109227 0.000051558 7 1 -0.000604871 0.000195412 -0.000141144 8 6 0.000094798 -0.000442233 0.000101428 9 1 0.000097873 0.000060058 -0.000114497 10 1 -0.000125638 0.000115921 0.000102455 11 6 0.000384803 0.000236990 -0.000102990 12 1 -0.000171163 0.000011093 -0.000101489 13 1 0.000024756 -0.000112536 0.000114098 14 6 0.000181816 -0.000766686 -0.000755366 15 1 -0.000181220 0.000089847 0.000115730 16 1 -0.000050200 0.000053245 -0.000020498 17 6 0.000061218 0.001327020 0.000614390 18 1 0.000154112 -0.000319857 -0.000053161 19 1 -0.000558191 0.000302315 0.000144933 20 1 0.000134292 -0.000861991 -0.000698209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327020 RMS 0.000427240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000713035 RMS 0.000183933 Search for a local minimum. Step number 31 out of a maximum of 120 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 30 31 DE= -1.72D-04 DEPred=-1.66D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.6971D+00 8.0596D-01 Trust test= 1.04D+00 RLast= 2.69D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00087 0.00382 0.00825 0.00944 0.00954 Eigenvalues --- 0.01762 0.01785 0.03127 0.03218 0.04171 Eigenvalues --- 0.04348 0.04633 0.05026 0.05177 0.05569 Eigenvalues --- 0.05798 0.06367 0.06522 0.07599 0.08031 Eigenvalues --- 0.08144 0.08521 0.08525 0.08685 0.08737 Eigenvalues --- 0.08788 0.09304 0.10441 0.11274 0.12522 Eigenvalues --- 0.12714 0.14762 0.16036 0.17835 0.19206 Eigenvalues --- 0.25808 0.27737 0.27901 0.31845 0.36210 Eigenvalues --- 0.37181 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37320 0.37417 0.37592 Eigenvalues --- 0.38015 0.42615 0.46598 0.51449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-1.64623849D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08316 -0.06834 -0.17283 0.15802 Iteration 1 RMS(Cart)= 0.00950059 RMS(Int)= 0.00017638 Iteration 2 RMS(Cart)= 0.00008776 RMS(Int)= 0.00015442 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015442 ClnCor: largest displacement from symmetrization is 1.01D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04831 0.00004 0.00005 0.00114 0.00119 2.04949 R2 2.05091 -0.00005 0.00003 0.00026 0.00029 2.05120 R3 2.91366 0.00071 0.00153 0.00291 0.00448 2.91814 R4 2.93437 0.00027 0.00068 0.00048 0.00125 2.93562 R5 2.04804 -0.00070 0.00012 -0.00189 -0.00188 2.04616 R6 2.05015 -0.00004 0.00026 -0.00081 -0.00056 2.04959 R7 2.05081 -0.00008 0.00040 -0.00063 -0.00023 2.05058 R8 5.91387 -0.00025 -0.00686 -0.04128 -0.04822 5.86565 R9 5.91387 -0.00025 -0.00686 -0.04128 -0.04822 5.86565 R10 2.05264 0.00006 0.00021 0.00007 0.00028 2.05292 R11 2.05225 -0.00010 0.00011 -0.00013 -0.00002 2.05223 R12 2.92316 -0.00014 0.00079 -0.00163 -0.00066 2.92250 R13 2.05225 -0.00010 0.00011 -0.00013 -0.00002 2.05223 R14 2.05264 0.00006 0.00021 0.00007 0.00028 2.05292 R15 2.93437 0.00027 0.00068 0.00048 0.00125 2.93562 R16 2.05091 -0.00005 0.00003 0.00026 0.00029 2.05120 R17 2.04831 0.00004 0.00005 0.00114 0.00119 2.04949 R18 2.91366 0.00071 0.00153 0.00291 0.00448 2.91814 R19 2.05015 -0.00004 0.00026 -0.00081 -0.00056 2.04959 R20 2.05081 -0.00008 0.00040 -0.00063 -0.00023 2.05058 R21 2.04804 -0.00070 0.00012 -0.00189 -0.00188 2.04616 A1 1.85994 0.00001 -0.00045 0.00115 0.00070 1.86063 A2 1.92190 -0.00006 0.00138 -0.00142 -0.00001 1.92189 A3 1.91516 0.00012 -0.00031 0.00277 0.00246 1.91761 A4 1.88351 -0.00003 -0.00016 -0.00019 -0.00035 1.88316 A5 1.89884 0.00010 -0.00089 0.00066 -0.00017 1.89867 A6 1.98022 -0.00014 0.00032 -0.00276 -0.00249 1.97773 A7 1.95161 -0.00020 -0.00173 -0.00142 -0.00323 1.94838 A8 1.93847 -0.00024 0.00123 -0.00292 -0.00167 1.93681 A9 1.91463 0.00029 0.00008 0.00906 0.00963 1.92426 A10 1.21714 -0.00001 -0.00022 0.00722 0.00695 1.22409 A11 1.88638 0.00017 -0.00021 -0.00013 -0.00022 1.88616 A12 1.88380 0.00009 -0.00028 -0.00531 -0.00594 1.87786 A13 0.88635 -0.00028 -0.00086 -0.01425 -0.01510 0.87125 A14 1.88693 -0.00010 0.00092 0.00056 0.00127 1.88820 A15 1.72226 0.00006 -0.00026 0.00559 0.00506 1.72732 A16 2.63072 -0.00002 -0.00096 -0.01333 -0.01433 2.61639 A17 2.13010 0.00037 0.00164 0.01076 0.01283 2.14293 A18 1.90874 -0.00003 -0.00020 0.00029 0.00008 1.90881 A19 1.89656 -0.00007 -0.00098 -0.00215 -0.00313 1.89344 A20 2.02071 -0.00002 0.00080 0.00319 0.00404 2.02475 A21 1.85938 0.00001 0.00029 0.00012 0.00043 1.85981 A22 1.90106 0.00003 -0.00026 -0.00124 -0.00151 1.89955 A23 1.87054 0.00007 0.00032 -0.00045 -0.00016 1.87037 A24 1.87054 0.00007 0.00032 -0.00045 -0.00016 1.87037 A25 1.90106 0.00003 -0.00026 -0.00124 -0.00151 1.89955 A26 2.02071 -0.00002 0.00080 0.00319 0.00404 2.02475 A27 1.85938 0.00001 0.00029 0.00012 0.00043 1.85981 A28 1.89656 -0.00007 -0.00098 -0.00215 -0.00313 1.89344 A29 1.90874 -0.00003 -0.00020 0.00029 0.00008 1.90881 A30 1.89884 0.00010 -0.00089 0.00066 -0.00017 1.89867 A31 1.91516 0.00012 -0.00031 0.00277 0.00246 1.91761 A32 1.98022 -0.00014 0.00032 -0.00276 -0.00249 1.97773 A33 1.85994 0.00001 -0.00045 0.00115 0.00070 1.86063 A34 1.88351 -0.00003 -0.00016 -0.00019 -0.00035 1.88316 A35 1.92190 -0.00006 0.00138 -0.00142 -0.00001 1.92189 A36 1.21714 -0.00001 -0.00022 0.00722 0.00695 1.22409 A37 1.72226 0.00006 -0.00026 0.00559 0.00506 1.72732 A38 2.63072 -0.00002 -0.00096 -0.01333 -0.01433 2.61639 A39 0.88635 -0.00028 -0.00086 -0.01425 -0.01510 0.87125 A40 1.93847 -0.00024 0.00123 -0.00292 -0.00167 1.93681 A41 1.91463 0.00029 0.00008 0.00906 0.00963 1.92426 A42 1.95161 -0.00020 -0.00173 -0.00142 -0.00323 1.94838 A43 1.88693 -0.00010 0.00092 0.00056 0.00127 1.88820 A44 1.88638 0.00017 -0.00021 -0.00013 -0.00022 1.88616 A45 1.88380 0.00009 -0.00028 -0.00531 -0.00594 1.87786 A46 2.13010 0.00037 0.00164 0.01076 0.01283 2.14293 D1 -1.13638 0.00015 -0.00112 0.00819 0.00689 -1.12949 D2 0.97248 0.00007 -0.00173 0.00502 0.00325 0.97573 D3 3.05743 -0.00002 0.00029 0.00972 0.01003 3.06745 D4 -0.62847 -0.00008 -0.00075 -0.00504 -0.00563 -0.63410 D5 3.12313 0.00019 -0.00123 0.00768 0.00627 3.12940 D6 -1.05119 0.00010 -0.00185 0.00452 0.00262 -1.04857 D7 1.03375 0.00001 0.00018 0.00922 0.00940 1.04315 D8 -2.65215 -0.00004 -0.00086 -0.00554 -0.00625 -2.65840 D9 1.01781 0.00017 -0.00020 0.00873 0.00829 1.02610 D10 3.12668 0.00008 -0.00081 0.00556 0.00465 3.13133 D11 -1.07156 -0.00001 0.00121 0.01026 0.01143 -1.06014 D12 1.52572 -0.00007 0.00018 -0.00450 -0.00423 1.52150 D13 2.59500 0.00002 0.00496 0.00893 0.01388 2.60888 D14 -1.66500 -0.00002 0.00468 0.00805 0.01270 -1.65229 D15 0.44011 0.00001 0.00487 0.00799 0.01284 0.45295 D16 -1.65952 0.00016 0.00377 0.01223 0.01599 -1.64353 D17 0.36366 0.00011 0.00348 0.01135 0.01481 0.37848 D18 2.46877 0.00014 0.00367 0.01129 0.01495 2.48372 D19 0.43712 0.00010 0.00314 0.01067 0.01383 0.45095 D20 2.46031 0.00006 0.00286 0.00979 0.01265 2.47295 D21 -1.71777 0.00009 0.00305 0.00973 0.01278 -1.70499 D22 0.33989 -0.00003 0.00211 -0.01194 -0.01000 0.32990 D23 -1.79898 0.00029 0.00181 -0.00728 -0.00569 -1.80468 D24 2.44730 0.00026 0.00098 -0.00506 -0.00395 2.44335 D25 -0.28979 0.00011 0.00109 -0.00504 -0.00437 -0.29415 D26 -1.54904 -0.00019 -0.00350 0.00753 0.00430 -1.54475 D27 0.97042 -0.00011 -0.00537 0.01582 0.01072 0.98114 D28 2.82572 0.00009 -0.00498 0.01229 0.00750 2.83321 D29 0.09810 0.00039 -0.00281 0.04202 0.03875 0.13685 D30 -1.54904 -0.00019 -0.00350 0.00753 0.00430 -1.54475 D31 2.82572 0.00009 -0.00498 0.01229 0.00750 2.83321 D32 0.09810 0.00039 -0.00281 0.04202 0.03875 0.13685 D33 0.97042 -0.00011 -0.00537 0.01582 0.01072 0.98114 D34 -3.00668 -0.00005 -0.00489 -0.00483 -0.00973 -3.01641 D35 -1.00150 0.00001 -0.00451 -0.00554 -0.01007 -1.01157 D36 1.15740 -0.00001 -0.00437 -0.00381 -0.00822 1.14918 D37 1.11761 -0.00003 -0.00502 -0.00655 -0.01158 1.10603 D38 3.12279 0.00003 -0.00465 -0.00727 -0.01192 3.11087 D39 -1.00150 0.00001 -0.00451 -0.00554 -0.01007 -1.01157 D40 -0.88757 -0.00010 -0.00540 -0.00584 -0.01124 -0.89881 D41 1.11761 -0.00003 -0.00502 -0.00655 -0.01158 1.10603 D42 -3.00668 -0.00005 -0.00489 -0.00483 -0.00973 -3.01641 D43 2.46877 0.00014 0.00367 0.01129 0.01495 2.48372 D44 0.44011 0.00001 0.00487 0.00799 0.01284 0.45295 D45 -1.71777 0.00009 0.00305 0.00973 0.01278 -1.70499 D46 0.36366 0.00011 0.00348 0.01135 0.01481 0.37848 D47 -1.66500 -0.00002 0.00468 0.00805 0.01270 -1.65229 D48 2.46031 0.00006 0.00286 0.00979 0.01265 2.47295 D49 -1.65952 0.00016 0.00377 0.01223 0.01599 -1.64353 D50 2.59500 0.00002 0.00496 0.00893 0.01388 2.60888 D51 0.43712 0.00010 0.00314 0.01067 0.01383 0.45095 D52 1.52572 -0.00007 0.00018 -0.00450 -0.00423 1.52150 D53 3.12668 0.00008 -0.00081 0.00556 0.00465 3.13133 D54 -1.07156 -0.00001 0.00121 0.01026 0.01143 -1.06014 D55 1.01781 0.00017 -0.00020 0.00873 0.00829 1.02610 D56 -2.65215 -0.00004 -0.00086 -0.00554 -0.00625 -2.65840 D57 -1.05119 0.00010 -0.00185 0.00452 0.00262 -1.04857 D58 1.03375 0.00001 0.00018 0.00922 0.00940 1.04315 D59 3.12313 0.00019 -0.00123 0.00768 0.00627 3.12940 D60 -0.62847 -0.00008 -0.00075 -0.00504 -0.00563 -0.63410 D61 0.97248 0.00007 -0.00173 0.00502 0.00325 0.97573 D62 3.05743 -0.00002 0.00029 0.00972 0.01003 3.06745 D63 -1.13638 0.00015 -0.00112 0.00819 0.00689 -1.12949 D64 -0.28979 0.00011 0.00109 -0.00504 -0.00437 -0.29415 D65 0.33989 -0.00003 0.00211 -0.01194 -0.01000 0.32990 D66 -1.79898 0.00029 0.00181 -0.00728 -0.00569 -1.80468 D67 2.44730 0.00026 0.00098 -0.00506 -0.00395 2.44335 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.046128 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-5.393853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266346 2.594590 0.133828 2 1 0 -0.559768 2.849557 1.146317 3 1 0 0.461221 3.338565 -0.174961 4 6 0 -1.481686 2.697678 -0.813230 5 1 0 -2.243796 1.969545 -0.565389 6 1 0 -1.929970 3.684047 -0.763519 7 1 0 -1.175545 2.516077 -1.838308 8 6 0 0.409881 1.196140 0.116356 9 1 0 0.218114 0.715158 -0.838659 10 1 0 1.485138 1.332738 0.183734 11 6 0 0.000369 0.230564 1.252881 12 1 0 0.643548 -0.641430 1.179905 13 1 0 0.221174 0.699119 2.207801 14 6 0 -1.478238 -0.245736 1.242427 15 1 0 -1.512413 -1.286444 1.548958 16 1 0 -1.870837 -0.207124 0.232173 17 6 0 -2.386676 0.560036 2.196403 18 1 0 -3.409988 0.203429 2.151486 19 1 0 -2.038300 0.461540 3.219349 20 1 0 -2.387474 1.614652 1.951047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084545 0.000000 3 H 1.085450 1.739921 0.000000 4 C 1.544215 2.170904 2.143131 0.000000 5 H 2.188583 2.557403 3.056757 1.082781 0.000000 6 H 2.181695 2.494253 2.486675 1.084598 1.754212 7 H 2.173046 3.065677 2.474310 1.085120 1.749336 8 C 1.553464 2.175966 2.162749 2.587812 2.846916 9 H 2.170875 3.016768 2.716958 2.611581 2.776538 10 H 2.159272 2.721939 2.280441 3.414534 3.856379 11 C 2.629076 2.680343 3.451201 3.542874 3.371415 12 H 3.520513 3.692708 4.208238 4.431575 4.266145 13 H 2.851640 2.522103 3.563966 4.002574 3.921816 14 C 3.281026 3.230119 4.314824 3.590185 2.960025 15 H 4.314824 4.263351 5.315810 4.631858 3.950551 16 H 3.230119 3.449328 4.263351 3.111620 2.347997 17 C 3.590185 3.111620 4.631858 3.800844 3.103969 18 H 4.435209 4.016978 5.497971 4.327721 3.443919 19 H 4.148513 3.490866 5.103550 4.644548 4.079283 20 H 2.960025 2.347997 3.950551 3.103969 2.545397 6 7 8 9 10 6 H 0.000000 7 H 1.757407 0.000000 8 C 3.526863 2.841921 0.000000 9 H 3.665272 2.486945 1.086357 0.000000 10 H 4.253105 3.545163 1.085991 1.741276 0.000000 11 C 4.440566 4.020173 1.546521 2.157958 2.135979 12 H 5.395336 4.731655 2.135979 2.468993 2.366004 13 H 4.729266 4.650070 2.157958 3.046504 2.468993 14 C 4.435209 4.148513 2.629076 2.851640 3.520513 15 H 5.497971 5.103550 3.451201 3.563966 4.208238 16 H 4.016978 3.490866 2.680343 2.522103 3.692708 17 C 4.327721 4.644548 3.542874 4.002574 4.431575 18 H 4.775187 5.124405 4.440566 4.729266 5.395336 19 H 5.124405 5.526785 4.020173 4.650070 4.731655 20 H 3.443919 4.079283 3.371415 3.921816 4.266145 11 12 13 14 15 11 C 0.000000 12 H 1.085991 0.000000 13 H 1.086357 1.741276 0.000000 14 C 1.553464 2.159272 2.170875 0.000000 15 H 2.162749 2.280441 2.716958 1.085450 0.000000 16 H 2.175966 2.721939 3.016768 1.084545 1.739921 17 C 2.587812 3.414534 2.611581 1.544215 2.143131 18 H 3.526863 4.253105 3.665272 2.181695 2.486675 19 H 2.841921 3.545163 2.486945 2.173046 2.474310 20 H 2.846916 3.856379 2.776538 2.188583 3.056757 16 17 18 19 20 16 H 0.000000 17 C 2.170904 0.000000 18 H 2.494253 1.084598 0.000000 19 H 3.065677 1.085120 1.757407 0.000000 20 H 2.557403 1.082781 1.754212 1.749336 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249312 -1.621458 0.036993 2 1 0 1.194962 -1.243596 -0.336109 3 1 0 0.441696 -2.620947 0.414103 4 6 0 -0.768978 -1.737894 -1.118051 5 1 0 -1.014566 -0.768387 -1.532968 6 1 0 -0.378973 -2.357325 -1.918398 7 1 0 -1.691178 -2.185465 -0.762084 8 6 0 -0.249312 -0.731967 1.208927 9 1 0 -1.335554 -0.732524 1.224720 10 1 0 0.074056 -1.180682 2.143521 11 6 0 0.249312 0.731967 1.208927 12 1 0 -0.074056 1.180682 2.143521 13 1 0 1.335554 0.732524 1.224720 14 6 0 -0.249312 1.621458 0.036993 15 1 0 -0.441696 2.620947 0.414103 16 1 0 -1.194962 1.243596 -0.336109 17 6 0 0.768978 1.737894 -1.118051 18 1 0 0.378973 2.357325 -1.918398 19 1 0 1.691178 2.185465 -0.762084 20 1 0 1.014566 0.768387 -1.532968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390174 2.2612050 1.7453368 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.4566401950 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059474696 A.U. after 8 cycles Convg = 0.4080D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027127 -0.000113717 -0.000759311 2 1 -0.000027620 -0.000242848 -0.000443705 3 1 -0.000188932 -0.000093035 -0.000022917 4 6 -0.000862212 -0.000974801 0.000514888 5 1 0.000019483 0.000183481 0.001089447 6 1 0.000217349 0.000297069 -0.000120331 7 1 0.000624109 0.000581609 0.000161517 8 6 0.000031975 -0.000126349 -0.000200441 9 1 0.000118291 0.000370684 -0.000145588 10 1 -0.000043979 -0.000207557 0.000115729 11 6 0.000114580 0.000063632 0.000199963 12 1 0.000119146 0.000175389 -0.000115973 13 1 -0.000185683 -0.000341845 0.000145807 14 6 0.000067715 0.000096347 0.000759178 15 1 -0.000063012 0.000200853 0.000023738 16 1 0.000159050 0.000186603 0.000443277 17 6 0.000107060 0.001297964 -0.000512428 18 1 -0.000064178 -0.000362618 0.000119832 19 1 0.000009263 -0.000852657 -0.000163580 20 1 -0.000125278 -0.000138206 -0.001089102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297964 RMS 0.000418864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000580200 RMS 0.000217336 Search for a local minimum. Step number 32 out of a maximum of 120 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 30 31 32 DE= -6.52D-05 DEPred=-5.39D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.6971D+00 3.7708D-01 Trust test= 1.21D+00 RLast= 1.26D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00089 0.00192 0.00695 0.00951 0.01043 Eigenvalues --- 0.01732 0.01792 0.03209 0.03471 0.04212 Eigenvalues --- 0.04362 0.04643 0.05198 0.05298 0.05658 Eigenvalues --- 0.05854 0.06370 0.06728 0.07674 0.07758 Eigenvalues --- 0.08005 0.08280 0.08501 0.08688 0.08777 Eigenvalues --- 0.08824 0.09527 0.10486 0.11256 0.12544 Eigenvalues --- 0.12717 0.14780 0.17774 0.19190 0.19805 Eigenvalues --- 0.26244 0.27742 0.28105 0.31656 0.36650 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37314 0.37378 0.37475 0.37883 Eigenvalues --- 0.38311 0.45837 0.51001 0.51455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.57215587D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11415 0.17722 -0.22719 -0.15751 0.09333 Iteration 1 RMS(Cart)= 0.01350275 RMS(Int)= 0.00026886 Iteration 2 RMS(Cart)= 0.00005941 RMS(Int)= 0.00026419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026419 ClnCor: largest displacement from symmetrization is 3.39D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04949 -0.00046 0.00067 -0.00054 0.00012 2.04962 R2 2.05120 -0.00018 0.00027 -0.00037 -0.00010 2.05110 R3 2.91814 -0.00058 0.00200 0.00214 0.00420 2.92234 R4 2.93562 -0.00004 0.00008 -0.00082 -0.00058 2.93504 R5 2.04616 -0.00009 0.00075 -0.00087 -0.00005 2.04611 R6 2.04959 0.00017 0.00016 -0.00034 -0.00018 2.04941 R7 2.05058 -0.00007 0.00059 -0.00073 -0.00014 2.05044 R8 5.86565 -0.00042 -0.02128 -0.06305 -0.08454 5.78111 R9 5.86565 -0.00042 -0.02128 -0.06305 -0.08454 5.78111 R10 2.05292 -0.00006 0.00033 -0.00005 0.00029 2.05320 R11 2.05223 -0.00006 0.00009 -0.00017 -0.00008 2.05214 R12 2.92250 0.00040 -0.00156 -0.00047 -0.00171 2.92080 R13 2.05223 -0.00006 0.00009 -0.00017 -0.00008 2.05214 R14 2.05292 -0.00006 0.00033 -0.00005 0.00029 2.05320 R15 2.93562 -0.00004 0.00008 -0.00082 -0.00058 2.93504 R16 2.05120 -0.00018 0.00027 -0.00037 -0.00010 2.05110 R17 2.04949 -0.00046 0.00067 -0.00054 0.00012 2.04962 R18 2.91814 -0.00058 0.00200 0.00214 0.00420 2.92234 R19 2.04959 0.00017 0.00016 -0.00034 -0.00018 2.04941 R20 2.05058 -0.00007 0.00059 -0.00073 -0.00014 2.05044 R21 2.04616 -0.00009 0.00075 -0.00087 -0.00005 2.04611 A1 1.86063 0.00014 -0.00062 0.00095 0.00033 1.86096 A2 1.92189 -0.00024 0.00022 -0.00036 -0.00017 1.92172 A3 1.91761 -0.00020 0.00079 0.00003 0.00074 1.91835 A4 1.88316 -0.00016 0.00057 -0.00172 -0.00111 1.88205 A5 1.89867 -0.00005 -0.00001 -0.00003 0.00006 1.89873 A6 1.97773 0.00049 -0.00096 0.00111 0.00014 1.97787 A7 1.94838 -0.00020 0.00022 0.00041 -0.00024 1.94814 A8 1.93681 0.00010 0.00022 -0.00188 -0.00167 1.93514 A9 1.92426 -0.00044 -0.00139 -0.00136 -0.00207 1.92218 A10 1.22409 0.00019 0.00163 0.00691 0.00854 1.23263 A11 1.88616 0.00014 -0.00082 0.00086 0.00051 1.88667 A12 1.87786 0.00052 -0.00134 0.00171 0.00029 1.87815 A13 0.87125 -0.00031 -0.00546 -0.00579 -0.01122 0.86003 A14 1.88820 -0.00009 0.00318 0.00041 0.00340 1.89161 A15 1.72732 0.00005 0.00466 -0.00198 0.00274 1.73006 A16 2.61639 0.00017 -0.00882 -0.00030 -0.00922 2.60717 A17 2.14293 0.00030 0.00362 0.00556 0.00847 2.15140 A18 1.90881 -0.00026 0.00098 -0.00238 -0.00133 1.90749 A19 1.89344 0.00026 -0.00166 0.00055 -0.00107 1.89236 A20 2.02475 -0.00014 0.00023 0.00036 0.00041 2.02515 A21 1.85981 -0.00005 0.00075 -0.00025 0.00048 1.86029 A22 1.89955 0.00039 -0.00170 0.00331 0.00162 1.90118 A23 1.87037 -0.00019 0.00146 -0.00163 -0.00009 1.87029 A24 1.87037 -0.00019 0.00146 -0.00163 -0.00009 1.87029 A25 1.89955 0.00039 -0.00170 0.00331 0.00162 1.90118 A26 2.02475 -0.00014 0.00023 0.00036 0.00041 2.02515 A27 1.85981 -0.00005 0.00075 -0.00025 0.00048 1.86029 A28 1.89344 0.00026 -0.00166 0.00055 -0.00107 1.89236 A29 1.90881 -0.00026 0.00098 -0.00238 -0.00133 1.90749 A30 1.89867 -0.00005 -0.00001 -0.00003 0.00006 1.89873 A31 1.91761 -0.00020 0.00079 0.00003 0.00074 1.91835 A32 1.97773 0.00049 -0.00096 0.00111 0.00014 1.97787 A33 1.86063 0.00014 -0.00062 0.00095 0.00033 1.86096 A34 1.88316 -0.00016 0.00057 -0.00172 -0.00111 1.88205 A35 1.92189 -0.00024 0.00022 -0.00036 -0.00017 1.92172 A36 1.22409 0.00019 0.00163 0.00691 0.00854 1.23263 A37 1.72732 0.00005 0.00466 -0.00198 0.00274 1.73006 A38 2.61639 0.00017 -0.00882 -0.00030 -0.00922 2.60717 A39 0.87125 -0.00031 -0.00546 -0.00579 -0.01122 0.86003 A40 1.93681 0.00010 0.00022 -0.00188 -0.00167 1.93514 A41 1.92426 -0.00044 -0.00139 -0.00136 -0.00207 1.92218 A42 1.94838 -0.00020 0.00022 0.00041 -0.00024 1.94814 A43 1.88820 -0.00009 0.00318 0.00041 0.00340 1.89161 A44 1.88616 0.00014 -0.00082 0.00086 0.00051 1.88667 A45 1.87786 0.00052 -0.00134 0.00171 0.00029 1.87815 A46 2.14293 0.00030 0.00362 0.00556 0.00847 2.15140 D1 -1.12949 0.00003 0.00854 0.00171 0.01015 -1.11934 D2 0.97573 0.00013 0.00779 0.00179 0.00949 0.98522 D3 3.06745 -0.00020 0.01102 0.00020 0.01131 3.07877 D4 -0.63410 0.00004 0.00187 0.00082 0.00270 -0.63140 D5 3.12940 0.00007 0.00884 0.00175 0.01048 3.13987 D6 -1.04857 0.00018 0.00808 0.00183 0.00982 -1.03875 D7 1.04315 -0.00016 0.01131 0.00024 0.01164 1.05479 D8 -2.65840 0.00009 0.00217 0.00086 0.00303 -2.65537 D9 1.02610 -0.00006 0.00907 0.00228 0.01108 1.03719 D10 3.13133 0.00004 0.00831 0.00236 0.01042 -3.14144 D11 -1.06014 -0.00029 0.01154 0.00077 0.01225 -1.04789 D12 1.52150 -0.00005 0.00239 0.00139 0.00364 1.52513 D13 2.60888 0.00006 0.00246 0.01622 0.01866 2.62754 D14 -1.65229 0.00000 0.00299 0.01494 0.01792 -1.63437 D15 0.45295 -0.00014 0.00378 0.01347 0.01727 0.47022 D16 -1.64353 0.00009 0.00217 0.01736 0.01950 -1.62403 D17 0.37848 0.00003 0.00270 0.01608 0.01876 0.39724 D18 2.48372 -0.00011 0.00349 0.01461 0.01811 2.50183 D19 0.45095 0.00017 0.00226 0.01588 0.01822 0.46917 D20 2.47295 0.00012 0.00279 0.01459 0.01749 2.49044 D21 -1.70499 -0.00003 0.00358 0.01313 0.01683 -1.68816 D22 0.32990 0.00022 -0.00821 0.00151 -0.00683 0.32307 D23 -1.80468 0.00013 -0.00806 0.00301 -0.00494 -1.80961 D24 2.44335 -0.00011 -0.01067 0.00119 -0.00935 2.43400 D25 -0.29415 -0.00004 -0.00414 -0.00262 -0.00589 -0.30004 D26 -1.54475 0.00040 0.00419 -0.00035 0.00414 -1.54061 D27 0.98114 0.00014 0.00864 -0.00252 0.00715 0.98829 D28 2.83321 0.00030 0.00596 0.00071 0.00641 2.83963 D29 0.13685 -0.00020 0.00760 0.00869 0.01582 0.15267 D30 -1.54475 0.00040 0.00419 -0.00035 0.00414 -1.54061 D31 2.83321 0.00030 0.00596 0.00071 0.00641 2.83963 D32 0.13685 -0.00020 0.00760 0.00869 0.01582 0.15267 D33 0.98114 0.00014 0.00864 -0.00252 0.00715 0.98829 D34 -3.01641 -0.00007 -0.00686 -0.01164 -0.01851 -3.03491 D35 -1.01157 -0.00004 -0.00607 -0.01113 -0.01718 -1.02875 D36 1.14918 -0.00017 -0.00597 -0.01134 -0.01732 1.13186 D37 1.10603 0.00006 -0.00695 -0.01143 -0.01836 1.08767 D38 3.11087 0.00010 -0.00616 -0.01092 -0.01704 3.09384 D39 -1.01157 -0.00004 -0.00607 -0.01113 -0.01718 -1.02875 D40 -0.89881 0.00003 -0.00774 -0.01194 -0.01969 -0.91850 D41 1.10603 0.00006 -0.00695 -0.01143 -0.01836 1.08767 D42 -3.01641 -0.00007 -0.00686 -0.01164 -0.01851 -3.03491 D43 2.48372 -0.00011 0.00349 0.01461 0.01811 2.50183 D44 0.45295 -0.00014 0.00378 0.01347 0.01727 0.47022 D45 -1.70499 -0.00003 0.00358 0.01313 0.01683 -1.68816 D46 0.37848 0.00003 0.00270 0.01608 0.01876 0.39724 D47 -1.65229 0.00000 0.00299 0.01494 0.01792 -1.63437 D48 2.47295 0.00012 0.00279 0.01459 0.01749 2.49044 D49 -1.64353 0.00009 0.00217 0.01736 0.01950 -1.62403 D50 2.60888 0.00006 0.00246 0.01622 0.01866 2.62754 D51 0.45095 0.00017 0.00226 0.01588 0.01822 0.46917 D52 1.52150 -0.00005 0.00239 0.00139 0.00364 1.52513 D53 3.13133 0.00004 0.00831 0.00236 0.01042 -3.14144 D54 -1.06014 -0.00029 0.01154 0.00077 0.01225 -1.04789 D55 1.02610 -0.00006 0.00907 0.00228 0.01108 1.03719 D56 -2.65840 0.00009 0.00217 0.00086 0.00303 -2.65537 D57 -1.04857 0.00018 0.00808 0.00183 0.00982 -1.03875 D58 1.04315 -0.00016 0.01131 0.00024 0.01164 1.05479 D59 3.12940 0.00007 0.00884 0.00175 0.01048 3.13987 D60 -0.63410 0.00004 0.00187 0.00082 0.00270 -0.63140 D61 0.97573 0.00013 0.00779 0.00179 0.00949 0.98522 D62 3.06745 -0.00020 0.01102 0.00020 0.01131 3.07877 D63 -1.12949 0.00003 0.00854 0.00171 0.01015 -1.11934 D64 -0.29415 -0.00004 -0.00414 -0.00262 -0.00589 -0.30004 D65 0.32990 0.00022 -0.00821 0.00151 -0.00683 0.32307 D66 -1.80468 0.00013 -0.00806 0.00301 -0.00494 -1.80961 D67 2.44335 -0.00011 -0.01067 0.00119 -0.00935 2.43400 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.050413 0.001800 NO RMS Displacement 0.013508 0.001200 NO Predicted change in Energy=-4.913616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267758 2.592282 0.140713 2 1 0 -0.556646 2.847978 1.154390 3 1 0 0.452808 3.340139 -0.174847 4 6 0 -1.491144 2.686522 -0.800513 5 1 0 -2.251808 1.961389 -0.539878 6 1 0 -1.937640 3.673856 -0.756244 7 1 0 -1.190118 2.492752 -1.824799 8 6 0 0.416989 1.198351 0.121453 9 1 0 0.237303 0.723410 -0.839090 10 1 0 1.490487 1.342180 0.200179 11 6 0 0.003649 0.223907 1.247750 12 1 0 0.640320 -0.651780 1.163453 13 1 0 0.228455 0.679539 2.208146 14 6 0 -1.477581 -0.243105 1.235545 15 1 0 -1.519361 -1.281445 1.548894 16 1 0 -1.867583 -0.208273 0.224079 17 6 0 -2.385205 0.574610 2.183713 18 1 0 -3.407951 0.216031 2.144229 19 1 0 -2.031562 0.488217 3.205866 20 1 0 -2.387246 1.626139 1.925561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084610 0.000000 3 H 1.085395 1.740141 0.000000 4 C 1.546435 2.172787 2.144206 0.000000 5 H 2.190362 2.555418 3.057637 1.082755 0.000000 6 H 2.182393 2.497948 2.482666 1.084503 1.754440 7 H 2.173451 3.066438 2.477823 1.085046 1.749445 8 C 1.553156 2.176279 2.162483 2.589526 2.853430 9 H 2.169743 3.019620 2.708308 2.615879 2.796032 10 H 2.158175 2.714534 2.282381 3.420345 3.864696 11 C 2.628383 2.684845 3.454913 3.534722 3.361777 12 H 3.520588 3.698798 4.214454 4.420923 4.253750 13 H 2.859911 2.535529 3.578796 4.004626 3.917458 14 C 3.271353 3.226376 4.307580 3.567692 2.934510 15 H 4.307580 4.258472 5.312228 4.611428 3.926248 16 H 3.226376 3.453216 4.258472 3.093757 2.332101 17 C 3.567692 3.093757 4.611428 3.763658 3.059231 18 H 4.418310 4.004606 5.481206 4.295228 3.404023 19 H 4.115004 3.457224 5.072945 4.601703 4.031047 20 H 2.934510 2.332101 3.926248 3.059231 2.491812 6 7 8 9 10 6 H 0.000000 7 H 1.759433 0.000000 8 C 3.527429 2.836576 0.000000 9 H 3.666384 2.477847 1.086508 0.000000 10 H 4.254822 3.551055 1.085948 1.741674 0.000000 11 C 4.436975 4.001662 1.545618 2.158471 2.135094 12 H 5.389085 4.708315 2.135094 2.462468 2.372036 13 H 4.737669 4.643785 2.158471 3.047565 2.462468 14 C 4.418310 4.115004 2.628383 2.859911 3.520588 15 H 5.481206 5.072945 3.454913 3.578796 4.214454 16 H 4.004606 3.457224 2.684845 2.535529 3.698798 17 C 4.295228 4.601703 3.534722 4.004626 4.420923 18 H 4.746695 5.084824 4.436975 4.737669 5.389085 19 H 5.084824 5.480308 4.001662 4.643785 4.708315 20 H 3.404023 4.031047 3.361777 3.917458 4.253750 11 12 13 14 15 11 C 0.000000 12 H 1.085948 0.000000 13 H 1.086508 1.741674 0.000000 14 C 1.553156 2.158175 2.169743 0.000000 15 H 2.162483 2.282381 2.708308 1.085395 0.000000 16 H 2.176279 2.714534 3.019620 1.084610 1.740141 17 C 2.589526 3.420345 2.615879 1.546435 2.144206 18 H 3.527429 4.254822 3.666384 2.182393 2.482666 19 H 2.836576 3.551055 2.477847 2.173451 2.477823 20 H 2.853430 3.864696 2.796032 2.190362 3.057637 16 17 18 19 20 16 H 0.000000 17 C 2.172787 0.000000 18 H 2.497948 1.084503 0.000000 19 H 3.066438 1.085046 1.759433 0.000000 20 H 2.555418 1.082755 1.754440 1.749445 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246124 -1.617053 0.036403 2 1 0 1.195841 -1.245448 -0.332820 3 1 0 0.427981 -2.621407 0.405570 4 6 0 -0.772939 -1.715764 -1.122574 5 1 0 -1.000901 -0.741943 -1.537381 6 1 0 -0.390029 -2.341080 -1.921640 7 1 0 -1.702872 -2.146781 -0.766524 8 6 0 -0.246124 -0.732569 1.214398 9 1 0 -1.332333 -0.739460 1.238937 10 1 0 0.087834 -1.182761 2.144495 11 6 0 0.246124 0.732569 1.214398 12 1 0 -0.087834 1.182761 2.144495 13 1 0 1.332333 0.739460 1.238937 14 6 0 -0.246124 1.617053 0.036403 15 1 0 -0.427981 2.621407 0.405570 16 1 0 -1.195841 1.245448 -0.332820 17 6 0 0.772939 1.715764 -1.122574 18 1 0 0.390029 2.341080 -1.921640 19 1 0 1.702872 2.146781 -0.766524 20 1 0 1.000901 0.741943 -1.537381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3116204 2.2878536 1.7572915 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.7115539923 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059536896 A.U. after 8 cycles Convg = 0.6210D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833313 -0.000003506 -0.001284559 2 1 0.000064196 -0.000245321 -0.000499259 3 1 -0.000115795 -0.000117467 -0.000060643 4 6 0.000095126 -0.001319754 0.001393800 5 1 0.000116735 0.000328161 0.000950430 6 1 0.000187422 0.000285601 -0.000378555 7 1 0.000452292 0.000882749 0.000056234 8 6 -0.000028506 0.000431662 -0.000349824 9 1 0.000105084 0.000282081 0.000030296 10 1 0.000052200 -0.000300418 0.000041504 11 6 -0.000330019 -0.000278233 0.000350992 12 1 0.000253133 0.000169752 -0.000042498 13 1 -0.000131674 -0.000270702 -0.000030209 14 6 -0.000565715 0.000602213 0.001289116 15 1 0.000005364 0.000164725 0.000061003 16 1 0.000224535 0.000121760 0.000498318 17 6 0.001012712 0.000845660 -0.001397408 18 1 -0.000075122 -0.000333660 0.000378189 19 1 -0.000326625 -0.000936527 -0.000056643 20 1 -0.000162030 -0.000308777 -0.000950282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397408 RMS 0.000552262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001467833 RMS 0.000281272 Search for a local minimum. Step number 33 out of a maximum of 120 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 30 31 32 33 DE= -6.22D-05 DEPred=-4.91D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.6971D+00 4.9471D-01 Trust test= 1.27D+00 RLast= 1.65D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00088 0.00131 0.00660 0.00954 0.01141 Eigenvalues --- 0.01716 0.01795 0.03206 0.03473 0.04241 Eigenvalues --- 0.04369 0.04647 0.05207 0.05275 0.05652 Eigenvalues --- 0.05887 0.06381 0.06747 0.07294 0.07760 Eigenvalues --- 0.08015 0.08394 0.08501 0.08685 0.08767 Eigenvalues --- 0.08827 0.09998 0.10513 0.11251 0.12546 Eigenvalues --- 0.12870 0.14821 0.17701 0.18820 0.19177 Eigenvalues --- 0.26095 0.27736 0.28124 0.31477 0.36829 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37317 0.37417 0.37490 0.37897 Eigenvalues --- 0.38447 0.45870 0.51442 0.60884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.87063059D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89164 -0.83524 -0.19040 0.12159 0.01242 Iteration 1 RMS(Cart)= 0.01670498 RMS(Int)= 0.00015303 Iteration 2 RMS(Cart)= 0.00010784 RMS(Int)= 0.00011561 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011561 ClnCor: largest displacement from symmetrization is 8.57D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04962 -0.00054 -0.00012 -0.00007 -0.00019 2.04942 R2 2.05110 -0.00014 -0.00021 0.00001 -0.00020 2.05090 R3 2.92234 -0.00147 0.00331 -0.00092 0.00248 2.92482 R4 2.93504 -0.00015 -0.00018 -0.00060 -0.00081 2.93423 R5 2.04611 -0.00015 -0.00052 -0.00052 -0.00113 2.04498 R6 2.04941 0.00017 -0.00023 -0.00021 -0.00044 2.04897 R7 2.05044 -0.00009 -0.00034 0.00002 -0.00032 2.05011 R8 5.78111 -0.00032 -0.06829 -0.04946 -0.11776 5.66335 R9 5.78111 -0.00032 -0.06829 -0.04946 -0.11776 5.66335 R10 2.05320 -0.00017 0.00015 -0.00027 -0.00012 2.05308 R11 2.05214 0.00001 -0.00010 0.00017 0.00008 2.05222 R12 2.92080 0.00076 -0.00044 0.00026 -0.00013 2.92067 R13 2.05214 0.00001 -0.00010 0.00017 0.00008 2.05222 R14 2.05320 -0.00017 0.00015 -0.00027 -0.00012 2.05308 R15 2.93504 -0.00015 -0.00018 -0.00060 -0.00081 2.93423 R16 2.05110 -0.00014 -0.00021 0.00001 -0.00020 2.05090 R17 2.04962 -0.00054 -0.00012 -0.00007 -0.00019 2.04942 R18 2.92234 -0.00147 0.00331 -0.00092 0.00248 2.92482 R19 2.04941 0.00017 -0.00023 -0.00021 -0.00044 2.04897 R20 2.05044 -0.00009 -0.00034 0.00002 -0.00032 2.05011 R21 2.04611 -0.00015 -0.00052 -0.00052 -0.00113 2.04498 A1 1.86096 0.00014 0.00063 0.00039 0.00103 1.86199 A2 1.92172 -0.00015 -0.00002 -0.00077 -0.00079 1.92092 A3 1.91835 -0.00031 0.00031 -0.00061 -0.00039 1.91796 A4 1.88205 -0.00019 -0.00145 0.00027 -0.00125 1.88080 A5 1.89873 0.00000 -0.00004 0.00003 0.00001 1.89875 A6 1.97787 0.00050 0.00056 0.00072 0.00138 1.97924 A7 1.94814 -0.00016 -0.00117 0.00168 0.00067 1.94881 A8 1.93514 0.00016 -0.00146 -0.00079 -0.00235 1.93279 A9 1.92218 -0.00036 0.00020 0.00068 0.00112 1.92330 A10 1.23263 0.00021 0.00777 0.00984 0.01764 1.25027 A11 1.88667 0.00013 0.00080 0.00007 0.00085 1.88752 A12 1.87815 0.00051 0.00033 0.00069 0.00083 1.87899 A13 0.86003 -0.00032 -0.01175 -0.00813 -0.01993 0.84009 A14 1.89161 -0.00026 0.00144 -0.00243 -0.00109 1.89051 A15 1.73006 0.00017 0.00397 -0.00044 0.00346 1.73352 A16 2.60717 0.00019 -0.00903 -0.00141 -0.01070 2.59647 A17 2.15140 0.00032 0.00862 0.00684 0.01566 2.16706 A18 1.90749 -0.00019 -0.00178 0.00065 -0.00113 1.90635 A19 1.89236 0.00031 -0.00051 -0.00018 -0.00063 1.89174 A20 2.02515 -0.00011 0.00062 0.00108 0.00161 2.02676 A21 1.86029 -0.00007 0.00013 0.00013 0.00024 1.86053 A22 1.90118 0.00028 0.00218 -0.00208 0.00016 1.90134 A23 1.87029 -0.00022 -0.00066 0.00034 -0.00032 1.86996 A24 1.87029 -0.00022 -0.00066 0.00034 -0.00032 1.86996 A25 1.90118 0.00028 0.00218 -0.00208 0.00016 1.90134 A26 2.02515 -0.00011 0.00062 0.00108 0.00161 2.02676 A27 1.86029 -0.00007 0.00013 0.00013 0.00024 1.86053 A28 1.89236 0.00031 -0.00051 -0.00018 -0.00063 1.89174 A29 1.90749 -0.00019 -0.00178 0.00065 -0.00113 1.90635 A30 1.89873 0.00000 -0.00004 0.00003 0.00001 1.89875 A31 1.91835 -0.00031 0.00031 -0.00061 -0.00039 1.91796 A32 1.97787 0.00050 0.00056 0.00072 0.00138 1.97924 A33 1.86096 0.00014 0.00063 0.00039 0.00103 1.86199 A34 1.88205 -0.00019 -0.00145 0.00027 -0.00125 1.88080 A35 1.92172 -0.00015 -0.00002 -0.00077 -0.00079 1.92092 A36 1.23263 0.00021 0.00777 0.00984 0.01764 1.25027 A37 1.73006 0.00017 0.00397 -0.00044 0.00346 1.73352 A38 2.60717 0.00019 -0.00903 -0.00141 -0.01070 2.59647 A39 0.86003 -0.00032 -0.01175 -0.00813 -0.01993 0.84009 A40 1.93514 0.00016 -0.00146 -0.00079 -0.00235 1.93279 A41 1.92218 -0.00036 0.00020 0.00068 0.00112 1.92330 A42 1.94814 -0.00016 -0.00117 0.00168 0.00067 1.94881 A43 1.89161 -0.00026 0.00144 -0.00243 -0.00109 1.89051 A44 1.88667 0.00013 0.00080 0.00007 0.00085 1.88752 A45 1.87815 0.00051 0.00033 0.00069 0.00083 1.87899 A46 2.15140 0.00032 0.00862 0.00684 0.01566 2.16706 D1 -1.11934 0.00000 0.00960 -0.00151 0.00804 -1.11130 D2 0.98522 0.00017 0.00882 -0.00081 0.00797 0.99319 D3 3.07877 -0.00029 0.00980 -0.00390 0.00582 3.08458 D4 -0.63140 -0.00004 0.00105 -0.00418 -0.00306 -0.63446 D5 3.13987 0.00003 0.00969 -0.00170 0.00794 -3.13537 D6 -1.03875 0.00019 0.00891 -0.00101 0.00787 -1.03088 D7 1.05479 -0.00027 0.00989 -0.00410 0.00572 1.06051 D8 -2.65537 -0.00002 0.00114 -0.00438 -0.00316 -2.65853 D9 1.03719 -0.00015 0.01039 -0.00237 0.00793 1.04512 D10 -3.14144 0.00002 0.00961 -0.00168 0.00785 -3.13358 D11 -1.04789 -0.00045 0.01059 -0.00477 0.00570 -1.04219 D12 1.52513 -0.00019 0.00184 -0.00505 -0.00318 1.52195 D13 2.62754 0.00002 0.01651 0.00731 0.02380 2.65135 D14 -1.63437 0.00001 0.01542 0.00772 0.02314 -1.61124 D15 0.47022 -0.00012 0.01458 0.00876 0.02332 0.49354 D16 -1.62403 0.00001 0.01742 0.00745 0.02483 -1.59920 D17 0.39724 0.00000 0.01632 0.00786 0.02416 0.42141 D18 2.50183 -0.00012 0.01549 0.00890 0.02435 2.52618 D19 0.46917 0.00008 0.01591 0.00827 0.02414 0.49331 D20 2.49044 0.00007 0.01481 0.00868 0.02348 2.51392 D21 -1.68816 -0.00005 0.01398 0.00972 0.02366 -1.66450 D22 0.32307 0.00017 -0.00768 0.00059 -0.00733 0.31573 D23 -1.80961 -0.00001 -0.00565 0.00046 -0.00539 -1.81501 D24 2.43400 -0.00004 -0.00792 0.00290 -0.00499 2.42901 D25 -0.30004 -0.00002 -0.00517 -0.00331 -0.00901 -0.30905 D26 -1.54061 0.00033 0.00584 0.00455 0.01052 -1.53009 D27 0.98829 0.00014 0.00990 0.00363 0.01330 1.00159 D28 2.83963 0.00020 0.00822 0.00476 0.01311 2.85274 D29 0.15267 -0.00008 0.02058 0.02242 0.04280 0.19547 D30 -1.54061 0.00033 0.00584 0.00455 0.01052 -1.53009 D31 2.83963 0.00020 0.00822 0.00476 0.01311 2.85274 D32 0.15267 -0.00008 0.02058 0.02242 0.04280 0.19547 D33 0.98829 0.00014 0.00990 0.00363 0.01330 1.00159 D34 -3.03491 -0.00003 -0.01479 0.00099 -0.01384 -3.04875 D35 -1.02875 -0.00009 -0.01390 0.00028 -0.01364 -1.04239 D36 1.13186 -0.00020 -0.01404 0.00026 -0.01384 1.11802 D37 1.08767 0.00007 -0.01465 0.00102 -0.01364 1.07402 D38 3.09384 0.00002 -0.01376 0.00031 -0.01345 3.08038 D39 -1.02875 -0.00009 -0.01390 0.00028 -0.01364 -1.04239 D40 -0.91850 0.00013 -0.01554 0.00173 -0.01384 -0.93234 D41 1.08767 0.00007 -0.01465 0.00102 -0.01364 1.07402 D42 -3.03491 -0.00003 -0.01479 0.00099 -0.01384 -3.04875 D43 2.50183 -0.00012 0.01549 0.00890 0.02435 2.52618 D44 0.47022 -0.00012 0.01458 0.00876 0.02332 0.49354 D45 -1.68816 -0.00005 0.01398 0.00972 0.02366 -1.66450 D46 0.39724 0.00000 0.01632 0.00786 0.02416 0.42141 D47 -1.63437 0.00001 0.01542 0.00772 0.02314 -1.61124 D48 2.49044 0.00007 0.01481 0.00868 0.02348 2.51392 D49 -1.62403 0.00001 0.01742 0.00745 0.02483 -1.59920 D50 2.62754 0.00002 0.01651 0.00731 0.02380 2.65135 D51 0.46917 0.00008 0.01591 0.00827 0.02414 0.49331 D52 1.52513 -0.00019 0.00184 -0.00505 -0.00318 1.52195 D53 -3.14144 0.00002 0.00961 -0.00168 0.00785 -3.13358 D54 -1.04789 -0.00045 0.01059 -0.00477 0.00570 -1.04219 D55 1.03719 -0.00015 0.01039 -0.00237 0.00793 1.04512 D56 -2.65537 -0.00002 0.00114 -0.00438 -0.00316 -2.65853 D57 -1.03875 0.00019 0.00891 -0.00101 0.00787 -1.03088 D58 1.05479 -0.00027 0.00989 -0.00410 0.00572 1.06051 D59 3.13987 0.00003 0.00969 -0.00170 0.00794 -3.13537 D60 -0.63140 -0.00004 0.00105 -0.00418 -0.00306 -0.63446 D61 0.98522 0.00017 0.00882 -0.00081 0.00797 0.99319 D62 3.07877 -0.00029 0.00980 -0.00390 0.00582 3.08458 D63 -1.11934 0.00000 0.00960 -0.00151 0.00804 -1.11130 D64 -0.30004 -0.00002 -0.00517 -0.00331 -0.00901 -0.30905 D65 0.32307 0.00017 -0.00768 0.00059 -0.00733 0.31573 D66 -1.80961 -0.00001 -0.00565 0.00046 -0.00539 -1.81501 D67 2.43400 -0.00004 -0.00792 0.00290 -0.00499 2.42901 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.072738 0.001800 NO RMS Displacement 0.016723 0.001200 NO Predicted change in Energy=-4.623337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265476 2.590743 0.146061 2 1 0 -0.542474 2.850515 1.161909 3 1 0 0.447360 3.339710 -0.183732 4 6 0 -1.502679 2.676332 -0.779963 5 1 0 -2.260666 1.955976 -0.501387 6 1 0 -1.945326 3.665283 -0.738942 7 1 0 -1.216913 2.472986 -1.806579 8 6 0 0.424900 1.200083 0.125937 9 1 0 0.254869 0.730182 -0.838759 10 1 0 1.497073 1.348567 0.214061 11 6 0 0.007834 0.217000 1.243226 12 1 0 0.640170 -0.660921 1.149550 13 1 0 0.235682 0.662158 2.207734 14 6 0 -1.474922 -0.243680 1.230181 15 1 0 -1.522763 -1.277229 1.557808 16 1 0 -1.859675 -0.220259 0.216489 17 6 0 -2.385911 0.590038 2.163202 18 1 0 -3.407151 0.227551 2.126949 19 1 0 -2.035863 0.521291 3.187747 20 1 0 -2.389658 1.636375 1.887107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084507 0.000000 3 H 1.085289 1.740641 0.000000 4 C 1.547746 2.173292 2.144344 0.000000 5 H 2.191552 2.553221 3.057618 1.082156 0.000000 6 H 2.181688 2.499014 2.477741 1.084270 1.754309 7 H 2.175294 3.067461 2.480856 1.084874 1.749356 8 C 1.552727 2.175540 2.162037 2.591433 2.859576 9 H 2.168483 3.022290 2.697360 2.622963 2.818565 10 H 2.157361 2.704444 2.285780 3.427763 3.873167 11 C 2.629282 2.691626 3.461317 3.524664 3.348702 12 H 3.521435 3.705264 4.221359 4.410452 4.241297 13 H 2.867245 2.547191 3.596276 4.000641 3.904491 14 C 3.266807 3.232362 4.305230 3.545126 2.907612 15 H 4.305230 4.260982 5.313235 4.593062 3.903639 16 H 3.232362 3.472534 4.260982 3.083927 2.326401 17 C 3.545126 3.083927 4.593062 3.714155 2.996916 18 H 4.402126 4.002201 5.466446 4.251315 3.348138 19 H 4.082739 3.429215 5.047451 4.546561 3.964665 20 H 2.907612 2.326401 3.903639 2.996916 2.413231 6 7 8 9 10 6 H 0.000000 7 H 1.758410 0.000000 8 C 3.527491 2.837332 0.000000 9 H 3.669556 2.477940 1.086442 0.000000 10 H 4.257405 3.565533 1.085988 1.741810 0.000000 11 C 4.431081 3.986326 1.545552 2.158482 2.134821 12 H 5.382122 4.691358 2.134821 2.457030 2.376440 13 H 4.739035 4.637223 2.158482 3.047313 2.457030 14 C 4.402126 4.082739 2.629282 2.867245 3.521435 15 H 5.466446 5.047451 3.461317 3.596276 4.221359 16 H 4.002201 3.429215 2.691626 2.547191 3.705264 17 C 4.251315 4.546561 3.524664 4.000641 4.410452 18 H 4.708318 5.031080 4.431081 4.739035 5.382122 19 H 5.031080 5.424305 3.986326 4.637223 4.691358 20 H 3.348138 3.964665 3.348702 3.904491 4.241297 11 12 13 14 15 11 C 0.000000 12 H 1.085988 0.000000 13 H 1.086442 1.741810 0.000000 14 C 1.552727 2.157361 2.168483 0.000000 15 H 2.162037 2.285780 2.697360 1.085289 0.000000 16 H 2.175540 2.704444 3.022290 1.084507 1.740641 17 C 2.591433 3.427763 2.622963 1.547746 2.144344 18 H 3.527491 4.257405 3.669556 2.181688 2.477741 19 H 2.837332 3.565533 2.477940 2.175294 2.480856 20 H 2.859576 3.873167 2.818565 2.191552 3.057618 16 17 18 19 20 16 H 0.000000 17 C 2.173292 0.000000 18 H 2.499014 1.084270 0.000000 19 H 3.067461 1.084874 1.758410 0.000000 20 H 2.553221 1.082156 1.754309 1.749356 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243266 -1.615187 0.038569 2 1 0 1.200551 -1.254312 -0.321333 3 1 0 0.407019 -2.625253 0.400235 4 6 0 -0.769105 -1.690329 -1.129753 5 1 0 -0.974239 -0.711884 -1.544032 6 1 0 -0.390494 -2.321547 -1.925907 7 1 0 -1.710012 -2.105144 -0.783958 8 6 0 -0.243266 -0.733488 1.220454 9 1 0 -1.329193 -0.744831 1.251899 10 1 0 0.098699 -1.184114 2.147474 11 6 0 0.243266 0.733488 1.220454 12 1 0 -0.098699 1.184114 2.147474 13 1 0 1.329193 0.744831 1.251899 14 6 0 -0.243266 1.615187 0.038569 15 1 0 -0.407019 2.625253 0.400235 16 1 0 -1.200551 1.254312 -0.321333 17 6 0 0.769105 1.690329 -1.129753 18 1 0 0.390494 2.321547 -1.925907 19 1 0 1.710012 2.105144 -0.783958 20 1 0 0.974239 0.711884 -1.544032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2810937 2.3193834 1.7693251 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 255.9979431701 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059608650 A.U. after 8 cycles Convg = 0.2432D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397602 -0.000183212 -0.001665321 2 1 0.000137953 -0.000115075 -0.000390971 3 1 0.000023575 -0.000123497 -0.000020453 4 6 0.000841757 -0.001094258 0.001657463 5 1 -0.000001263 0.000237678 0.000831127 6 1 -0.000045475 0.000398055 -0.000337224 7 1 0.000634928 0.000759706 -0.000004631 8 6 -0.000226864 0.000524439 -0.000534119 9 1 0.000093379 0.000226759 -0.000037297 10 1 0.000064481 -0.000335217 0.000029839 11 6 -0.000533067 -0.000199231 0.000536595 12 1 0.000286851 0.000184867 -0.000030983 13 1 -0.000099363 -0.000224198 0.000037316 14 6 -0.000823208 0.001133596 0.001672555 15 1 0.000105727 0.000068162 0.000020032 16 1 0.000180641 -0.000021266 0.000389933 17 6 0.001363615 0.000150480 -0.001664647 18 1 -0.000317493 -0.000242725 0.000338406 19 1 -0.000111188 -0.000983838 0.000002925 20 1 -0.000177384 -0.000161226 -0.000830546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672555 RMS 0.000643097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002021879 RMS 0.000329869 Search for a local minimum. Step number 34 out of a maximum of 120 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 31 32 33 34 DE= -7.18D-05 DEPred=-4.62D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.6971D+00 6.5645D-01 Trust test= 1.55D+00 RLast= 2.19D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00087 0.00108 0.00634 0.00954 0.01178 Eigenvalues --- 0.01672 0.01823 0.03198 0.03473 0.04274 Eigenvalues --- 0.04385 0.04646 0.05214 0.05228 0.05717 Eigenvalues --- 0.05933 0.06392 0.06736 0.06904 0.07901 Eigenvalues --- 0.08022 0.08417 0.08510 0.08665 0.08754 Eigenvalues --- 0.08841 0.09932 0.10584 0.11374 0.12556 Eigenvalues --- 0.12872 0.14854 0.17562 0.18210 0.19144 Eigenvalues --- 0.25969 0.27739 0.28135 0.31181 0.36939 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37317 0.37417 0.37636 0.37941 Eigenvalues --- 0.38335 0.45978 0.51418 0.64446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.22984716D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45275 -2.28638 0.36407 0.43049 0.03907 Iteration 1 RMS(Cart)= 0.01395204 RMS(Int)= 0.00015770 Iteration 2 RMS(Cart)= 0.00014558 RMS(Int)= 0.00007002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007002 ClnCor: largest displacement from symmetrization is 2.91D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04942 -0.00043 -0.00103 0.00083 -0.00020 2.04922 R2 2.05090 -0.00006 -0.00038 0.00030 -0.00009 2.05081 R3 2.92482 -0.00202 -0.00228 -0.00092 -0.00314 2.92167 R4 2.93423 -0.00029 -0.00120 -0.00049 -0.00175 2.93248 R5 2.04498 0.00006 -0.00080 -0.00093 -0.00171 2.04327 R6 2.04897 0.00037 -0.00024 0.00061 0.00037 2.04934 R7 2.05011 0.00003 -0.00031 0.00037 0.00007 2.05018 R8 5.66335 -0.00023 -0.07443 -0.02033 -0.09476 5.56859 R9 5.66335 -0.00023 -0.07443 -0.02033 -0.09476 5.56859 R10 2.05308 -0.00008 -0.00059 0.00060 0.00001 2.05309 R11 2.05222 0.00002 0.00018 -0.00013 0.00005 2.05227 R12 2.92067 0.00089 0.00188 -0.00001 0.00184 2.92251 R13 2.05222 0.00002 0.00018 -0.00013 0.00005 2.05227 R14 2.05308 -0.00008 -0.00059 0.00060 0.00001 2.05309 R15 2.93423 -0.00029 -0.00120 -0.00049 -0.00175 2.93248 R16 2.05090 -0.00006 -0.00038 0.00030 -0.00009 2.05081 R17 2.04942 -0.00043 -0.00103 0.00083 -0.00020 2.04922 R18 2.92482 -0.00202 -0.00228 -0.00092 -0.00314 2.92167 R19 2.04897 0.00037 -0.00024 0.00061 0.00037 2.04934 R20 2.05011 0.00003 -0.00031 0.00037 0.00007 2.05018 R21 2.04498 0.00006 -0.00080 -0.00093 -0.00171 2.04327 A1 1.86199 0.00009 0.00099 -0.00062 0.00036 1.86235 A2 1.92092 -0.00006 -0.00101 0.00160 0.00068 1.92161 A3 1.91796 -0.00034 -0.00250 0.00120 -0.00129 1.91667 A4 1.88080 -0.00017 -0.00086 0.00043 -0.00046 1.88034 A5 1.89875 -0.00001 0.00007 -0.00037 -0.00025 1.89850 A6 1.97924 0.00047 0.00324 -0.00221 0.00093 1.98017 A7 1.94881 -0.00014 0.00249 -0.00220 0.00043 1.94924 A8 1.93279 0.00021 -0.00122 -0.00004 -0.00132 1.93147 A9 1.92330 -0.00041 -0.00071 -0.00089 -0.00185 1.92145 A10 1.25027 0.00019 0.01523 0.00503 0.02027 1.27055 A11 1.88752 0.00008 0.00102 0.00098 0.00198 1.88950 A12 1.87899 0.00048 0.00390 0.00173 0.00572 1.88470 A13 0.84009 -0.00029 -0.01330 -0.00974 -0.02300 0.81709 A14 1.89051 -0.00021 -0.00557 0.00058 -0.00491 1.88561 A15 1.73352 0.00018 0.00144 0.00444 0.00594 1.73946 A16 2.59647 0.00014 -0.00186 -0.00727 -0.00920 2.58727 A17 2.16706 0.00027 0.00997 0.00828 0.01825 2.18531 A18 1.90635 -0.00015 -0.00075 0.00086 0.00003 1.90638 A19 1.89174 0.00031 0.00168 -0.00165 0.00010 1.89184 A20 2.02676 -0.00010 0.00004 0.00063 0.00068 2.02745 A21 1.86053 -0.00007 -0.00035 0.00001 -0.00034 1.86020 A22 1.90134 0.00030 -0.00017 0.00151 0.00140 1.90274 A23 1.86996 -0.00028 -0.00046 -0.00149 -0.00201 1.86795 A24 1.86996 -0.00028 -0.00046 -0.00149 -0.00201 1.86795 A25 1.90134 0.00030 -0.00017 0.00151 0.00140 1.90274 A26 2.02676 -0.00010 0.00004 0.00063 0.00068 2.02745 A27 1.86053 -0.00007 -0.00035 0.00001 -0.00034 1.86020 A28 1.89174 0.00031 0.00168 -0.00165 0.00010 1.89184 A29 1.90635 -0.00015 -0.00075 0.00086 0.00003 1.90638 A30 1.89875 -0.00001 0.00007 -0.00037 -0.00025 1.89850 A31 1.91796 -0.00034 -0.00250 0.00120 -0.00129 1.91667 A32 1.97924 0.00047 0.00324 -0.00221 0.00093 1.98017 A33 1.86199 0.00009 0.00099 -0.00062 0.00036 1.86235 A34 1.88080 -0.00017 -0.00086 0.00043 -0.00046 1.88034 A35 1.92092 -0.00006 -0.00101 0.00160 0.00068 1.92161 A36 1.25027 0.00019 0.01523 0.00503 0.02027 1.27055 A37 1.73352 0.00018 0.00144 0.00444 0.00594 1.73946 A38 2.59647 0.00014 -0.00186 -0.00727 -0.00920 2.58727 A39 0.84009 -0.00029 -0.01330 -0.00974 -0.02300 0.81709 A40 1.93279 0.00021 -0.00122 -0.00004 -0.00132 1.93147 A41 1.92330 -0.00041 -0.00071 -0.00089 -0.00185 1.92145 A42 1.94881 -0.00014 0.00249 -0.00220 0.00043 1.94924 A43 1.89051 -0.00021 -0.00557 0.00058 -0.00491 1.88561 A44 1.88752 0.00008 0.00102 0.00098 0.00198 1.88950 A45 1.87899 0.00048 0.00390 0.00173 0.00572 1.88470 A46 2.16706 0.00027 0.00997 0.00828 0.01825 2.18531 D1 -1.11130 -0.00005 0.00099 0.00025 0.00126 -1.11004 D2 0.99319 0.00010 0.00315 -0.00002 0.00316 0.99635 D3 3.08458 -0.00030 -0.00504 0.00010 -0.00497 3.07961 D4 -0.63446 -0.00010 -0.00425 -0.00679 -0.01108 -0.64554 D5 -3.13537 -0.00004 0.00083 -0.00011 0.00072 -3.13464 D6 -1.03088 0.00012 0.00299 -0.00038 0.00263 -1.02825 D7 1.06051 -0.00028 -0.00520 -0.00026 -0.00550 1.05501 D8 -2.65853 -0.00008 -0.00441 -0.00715 -0.01162 -2.67015 D9 1.04512 -0.00020 -0.00069 0.00144 0.00077 1.04588 D10 -3.13358 -0.00005 0.00147 0.00117 0.00267 -3.13091 D11 -1.04219 -0.00045 -0.00672 0.00129 -0.00546 -1.04765 D12 1.52195 -0.00025 -0.00593 -0.00560 -0.01157 1.51038 D13 2.65135 0.00005 0.01184 0.00578 0.01759 2.66894 D14 -1.61124 0.00005 0.01194 0.00535 0.01726 -1.59398 D15 0.49354 -0.00015 0.01264 0.00258 0.01518 0.50872 D16 -1.59920 -0.00004 0.01168 0.00549 0.01716 -1.58204 D17 0.42141 -0.00004 0.01178 0.00506 0.01683 0.43823 D18 2.52618 -0.00024 0.01248 0.00230 0.01475 2.54093 D19 0.49331 0.00005 0.01271 0.00437 0.01700 0.51032 D20 2.51392 0.00005 0.01282 0.00394 0.01668 2.53059 D21 -1.66450 -0.00015 0.01352 0.00117 0.01460 -1.64990 D22 0.31573 0.00012 -0.00168 -0.00493 -0.00657 0.30916 D23 -1.81501 -0.00011 -0.00243 -0.00415 -0.00654 -1.82154 D24 2.42901 -0.00016 0.00152 -0.00625 -0.00484 2.42417 D25 -0.30905 -0.00006 -0.00644 -0.00260 -0.00899 -0.31804 D26 -1.53009 0.00032 0.01138 0.00502 0.01633 -1.51375 D27 1.00159 0.00016 0.01093 0.00784 0.01865 1.02024 D28 2.85274 0.00014 0.01208 0.00607 0.01803 2.87076 D29 0.19547 -0.00017 0.03342 0.01201 0.04566 0.24113 D30 -1.53009 0.00032 0.01138 0.00502 0.01633 -1.51375 D31 2.85274 0.00014 0.01208 0.00607 0.01803 2.87076 D32 0.19547 -0.00017 0.03342 0.01201 0.04566 0.24113 D33 1.00159 0.00016 0.01093 0.00784 0.01865 1.02024 D34 -3.04875 0.00002 0.00069 0.00436 0.00497 -3.04378 D35 -1.04239 -0.00006 -0.00005 0.00435 0.00422 -1.03817 D36 1.11802 -0.00009 -0.00115 0.00720 0.00592 1.12393 D37 1.07402 0.00006 0.00179 0.00151 0.00328 1.07730 D38 3.08038 -0.00002 0.00106 0.00150 0.00253 3.08291 D39 -1.04239 -0.00006 -0.00005 0.00435 0.00422 -1.03817 D40 -0.93234 0.00014 0.00253 0.00152 0.00402 -0.92831 D41 1.07402 0.00006 0.00179 0.00151 0.00328 1.07730 D42 -3.04875 0.00002 0.00069 0.00436 0.00497 -3.04378 D43 2.52618 -0.00024 0.01248 0.00230 0.01475 2.54093 D44 0.49354 -0.00015 0.01264 0.00258 0.01518 0.50872 D45 -1.66450 -0.00015 0.01352 0.00117 0.01460 -1.64990 D46 0.42141 -0.00004 0.01178 0.00506 0.01683 0.43823 D47 -1.61124 0.00005 0.01194 0.00535 0.01726 -1.59398 D48 2.51392 0.00005 0.01282 0.00394 0.01668 2.53059 D49 -1.59920 -0.00004 0.01168 0.00549 0.01716 -1.58204 D50 2.65135 0.00005 0.01184 0.00578 0.01759 2.66894 D51 0.49331 0.00005 0.01271 0.00437 0.01700 0.51032 D52 1.52195 -0.00025 -0.00593 -0.00560 -0.01157 1.51038 D53 -3.13358 -0.00005 0.00147 0.00117 0.00267 -3.13091 D54 -1.04219 -0.00045 -0.00672 0.00129 -0.00546 -1.04765 D55 1.04512 -0.00020 -0.00069 0.00144 0.00077 1.04588 D56 -2.65853 -0.00008 -0.00441 -0.00715 -0.01162 -2.67015 D57 -1.03088 0.00012 0.00299 -0.00038 0.00263 -1.02825 D58 1.06051 -0.00028 -0.00520 -0.00026 -0.00550 1.05501 D59 -3.13537 -0.00004 0.00083 -0.00011 0.00072 -3.13464 D60 -0.63446 -0.00010 -0.00425 -0.00679 -0.01108 -0.64554 D61 0.99319 0.00010 0.00315 -0.00002 0.00316 0.99635 D62 3.08458 -0.00030 -0.00504 0.00010 -0.00497 3.07961 D63 -1.11130 -0.00005 0.00099 0.00025 0.00126 -1.11004 D64 -0.30905 -0.00006 -0.00644 -0.00260 -0.00899 -0.31804 D65 0.31573 0.00012 -0.00168 -0.00493 -0.00657 0.30916 D66 -1.81501 -0.00011 -0.00243 -0.00415 -0.00654 -1.82154 D67 2.42901 -0.00016 0.00152 -0.00625 -0.00484 2.42417 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.067060 0.001800 NO RMS Displacement 0.013975 0.001200 NO Predicted change in Energy=-7.497768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260191 2.590989 0.146020 2 1 0 -0.520189 2.857437 1.164514 3 1 0 0.449423 3.335717 -0.199785 4 6 0 -1.509827 2.674444 -0.760521 5 1 0 -2.265566 1.959487 -0.465900 6 1 0 -1.946332 3.666363 -0.720204 7 1 0 -1.237536 2.468860 -1.790385 8 6 0 0.426209 1.199407 0.125159 9 1 0 0.255188 0.730534 -0.839869 10 1 0 1.498811 1.344992 0.213259 11 6 0 0.009231 0.216518 1.243996 12 1 0 0.643961 -0.659712 1.150334 13 1 0 0.235653 0.661681 2.208843 14 6 0 -1.471451 -0.247673 1.230194 15 1 0 -1.518361 -1.276002 1.573840 16 1 0 -1.849312 -0.241153 0.213777 17 6 0 -2.389587 0.596558 2.143795 18 1 0 -3.408730 0.227577 2.108220 19 1 0 -2.047206 0.539097 3.171658 20 1 0 -2.395776 1.637579 1.851656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084401 0.000000 3 H 1.085243 1.740751 0.000000 4 C 1.546082 2.172240 2.142514 0.000000 5 H 2.189696 2.551648 3.055486 1.081253 0.000000 6 H 2.179414 2.498081 2.473824 1.084466 1.754995 7 H 2.172506 3.065454 2.475335 1.084909 1.752304 8 C 1.551800 2.173705 2.161007 2.590057 2.858798 9 H 2.167691 3.023653 2.689687 2.626854 2.829202 10 H 2.156645 2.696060 2.287970 3.430392 3.874197 11 C 2.629877 2.694635 3.465210 3.516678 3.337123 12 H 3.520397 3.704833 4.221863 4.405311 4.235300 13 H 2.867635 2.546225 3.605226 3.989365 3.885183 14 C 3.271176 3.248219 4.309906 3.535985 2.894635 15 H 4.309906 4.271910 5.318447 4.588610 3.897082 16 H 3.248219 3.503102 4.271910 3.092768 2.340522 17 C 3.535985 3.092768 4.588610 3.677858 2.946772 18 H 4.398778 4.018758 5.465599 4.221690 3.306423 19 H 4.069173 3.425654 5.041911 4.506718 3.911140 20 H 2.894635 2.340522 3.897082 2.946772 2.343426 6 7 8 9 10 6 H 0.000000 7 H 1.755475 0.000000 8 C 3.525545 2.837053 0.000000 9 H 3.671526 2.480622 1.086448 0.000000 10 H 4.257832 3.572851 1.086017 1.741619 0.000000 11 C 4.425352 3.979314 1.546524 2.160370 2.134180 12 H 5.378054 4.687838 2.134180 2.458625 2.372282 13 H 4.729534 4.629256 2.160370 3.049552 2.458625 14 C 4.398778 4.069173 2.629877 2.867635 3.520397 15 H 5.465599 5.041911 3.465210 3.605226 4.221863 16 H 4.018758 3.425654 2.694635 2.546225 3.704833 17 C 4.221690 4.506718 3.516678 3.989365 4.405311 18 H 4.686560 4.993652 4.425352 4.729534 5.378054 19 H 4.993652 5.385297 3.979314 4.629256 4.687838 20 H 3.306423 3.911140 3.337123 3.885183 4.235300 11 12 13 14 15 11 C 0.000000 12 H 1.086017 0.000000 13 H 1.086448 1.741619 0.000000 14 C 1.551800 2.156645 2.167691 0.000000 15 H 2.161007 2.287970 2.689687 1.085243 0.000000 16 H 2.173705 2.696060 3.023653 1.084401 1.740751 17 C 2.590057 3.430392 2.626854 1.546082 2.142514 18 H 3.525545 4.257832 3.671526 2.179414 2.473824 19 H 2.837053 3.572851 2.480622 2.172506 2.475335 20 H 2.858798 3.874197 2.829202 2.189696 3.055486 16 17 18 19 20 16 H 0.000000 17 C 2.172240 0.000000 18 H 2.498081 1.084466 0.000000 19 H 3.065454 1.084909 1.755475 0.000000 20 H 2.551648 1.081253 1.754995 1.752304 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244100 -1.617270 0.043261 2 1 0 1.209817 -1.266599 -0.303646 3 1 0 0.391146 -2.630299 0.403681 4 6 0 -0.754307 -1.677105 -1.135709 5 1 0 -0.942393 -0.696281 -1.550094 6 1 0 -0.373983 -2.313244 -1.927383 7 1 0 -1.701620 -2.086826 -0.801412 8 6 0 -0.244100 -0.733723 1.221857 9 1 0 -1.330065 -0.745565 1.251988 10 1 0 0.096617 -1.182199 2.150411 11 6 0 0.244100 0.733723 1.221857 12 1 0 -0.096617 1.182199 2.150411 13 1 0 1.330065 0.745565 1.251988 14 6 0 -0.244100 1.617270 0.043261 15 1 0 -0.391146 2.630299 0.403681 16 1 0 -1.209817 1.266599 -0.303646 17 6 0 0.754307 1.677105 -1.135709 18 1 0 0.373983 2.313244 -1.927383 19 1 0 1.701620 2.086826 -0.801412 20 1 0 0.942393 0.696281 -1.550094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2725556 2.3383887 1.7752164 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2374065350 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059694725 A.U. after 8 cycles Convg = 0.4867D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948997 -0.000168160 -0.001136938 2 1 0.000090826 0.000008134 -0.000211978 3 1 0.000122088 -0.000081426 0.000041294 4 6 0.001179985 0.000095114 0.000836616 5 1 -0.000321426 -0.000046843 0.000354682 6 1 -0.000320734 0.000241878 -0.000014047 7 1 0.000287763 0.000105486 0.000013973 8 6 -0.000056385 0.000237527 -0.000065086 9 1 0.000002041 0.000075547 0.000049054 10 1 0.000081437 -0.000193565 -0.000029960 11 6 -0.000210398 -0.000123359 0.000065955 12 1 0.000196414 0.000074660 0.000029055 13 1 -0.000053512 -0.000053520 -0.000048887 14 6 -0.000527286 0.000799928 0.001141747 15 1 0.000142966 -0.000032003 -0.000042157 16 1 0.000057990 -0.000071819 0.000211493 17 6 0.000741257 -0.000917300 -0.000842875 18 1 -0.000396334 0.000064988 0.000016382 19 1 0.000122288 -0.000280966 -0.000015309 20 1 -0.000189981 0.000265697 -0.000353016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179985 RMS 0.000408383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001134317 RMS 0.000191179 Search for a local minimum. Step number 35 out of a maximum of 120 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 32 33 34 35 DE= -8.61D-05 DEPred=-7.50D-06 R= 1.15D+01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.6971D+00 5.4794D-01 Trust test= 1.15D+01 RLast= 1.83D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00088 0.00135 0.00547 0.00947 0.01136 Eigenvalues --- 0.01624 0.01803 0.03193 0.03500 0.04287 Eigenvalues --- 0.04375 0.04644 0.05144 0.05220 0.05504 Eigenvalues --- 0.05965 0.06404 0.06567 0.06818 0.07925 Eigenvalues --- 0.08043 0.08427 0.08514 0.08630 0.08692 Eigenvalues --- 0.08848 0.09344 0.10661 0.11927 0.12561 Eigenvalues --- 0.12808 0.14836 0.17169 0.17379 0.19101 Eigenvalues --- 0.25725 0.27753 0.28056 0.30873 0.36771 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37334 0.37420 0.37638 0.37853 Eigenvalues --- 0.38244 0.43080 0.46583 0.51388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.08774262D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42351 0.01145 -1.19510 0.56966 0.19048 Iteration 1 RMS(Cart)= 0.01009874 RMS(Int)= 0.00010372 Iteration 2 RMS(Cart)= 0.00006994 RMS(Int)= 0.00008378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008378 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04922 -0.00022 -0.00049 0.00033 -0.00016 2.04906 R2 2.05081 0.00001 -0.00010 0.00018 0.00008 2.05090 R3 2.92167 -0.00113 -0.00430 -0.00040 -0.00473 2.91694 R4 2.93248 -0.00003 -0.00089 0.00066 -0.00026 2.93222 R5 2.04327 0.00038 -0.00082 0.00081 0.00007 2.04334 R6 2.04934 0.00035 0.00021 0.00046 0.00066 2.05001 R7 2.05018 0.00004 0.00004 0.00011 0.00014 2.05033 R8 5.56859 -0.00007 -0.01790 -0.01313 -0.03100 5.53759 R9 5.56859 -0.00007 -0.01790 -0.01313 -0.03100 5.53759 R10 2.05309 -0.00008 -0.00032 0.00010 -0.00022 2.05287 R11 2.05227 0.00005 0.00012 0.00001 0.00013 2.05241 R12 2.92251 0.00038 0.00215 -0.00042 0.00163 2.92414 R13 2.05227 0.00005 0.00012 0.00001 0.00013 2.05241 R14 2.05309 -0.00008 -0.00032 0.00010 -0.00022 2.05287 R15 2.93248 -0.00003 -0.00089 0.00066 -0.00026 2.93222 R16 2.05081 0.00001 -0.00010 0.00018 0.00008 2.05090 R17 2.04922 -0.00022 -0.00049 0.00033 -0.00016 2.04906 R18 2.92167 -0.00113 -0.00430 -0.00040 -0.00473 2.91694 R19 2.04934 0.00035 0.00021 0.00046 0.00066 2.05001 R20 2.05018 0.00004 0.00004 0.00011 0.00014 2.05033 R21 2.04327 0.00038 -0.00082 0.00081 0.00007 2.04334 A1 1.86235 0.00003 0.00022 -0.00057 -0.00038 1.86197 A2 1.92161 -0.00005 0.00008 -0.00044 -0.00030 1.92131 A3 1.91667 -0.00022 -0.00174 0.00007 -0.00159 1.91508 A4 1.88034 -0.00005 0.00018 0.00075 0.00097 1.88131 A5 1.89850 -0.00005 -0.00011 -0.00045 -0.00053 1.89797 A6 1.98017 0.00031 0.00136 0.00057 0.00176 1.98193 A7 1.94924 -0.00004 0.00127 -0.00042 0.00093 1.95017 A8 1.93147 0.00022 0.00001 0.00154 0.00160 1.93307 A9 1.92145 -0.00026 -0.00056 0.00007 -0.00083 1.92063 A10 1.27055 0.00014 0.00844 0.00431 0.01267 1.28322 A11 1.88950 -0.00005 0.00086 -0.00102 -0.00022 1.88928 A12 1.88470 0.00013 0.00369 -0.00156 0.00230 1.88700 A13 0.81709 -0.00013 -0.00701 -0.00549 -0.01242 0.80467 A14 1.88561 0.00001 -0.00538 0.00136 -0.00393 1.88167 A15 1.73946 0.00003 0.00098 0.00121 0.00222 1.74168 A16 2.58727 -0.00003 0.00118 -0.00561 -0.00444 2.58284 A17 2.18531 0.00009 0.00566 0.00430 0.00997 2.19527 A18 1.90638 -0.00006 0.00051 0.00019 0.00067 1.90705 A19 1.89184 0.00016 0.00118 -0.00034 0.00087 1.89271 A20 2.02745 -0.00002 -0.00009 0.00020 0.00011 2.02755 A21 1.86020 -0.00003 -0.00048 0.00003 -0.00045 1.85975 A22 1.90274 0.00009 -0.00029 -0.00010 -0.00037 1.90237 A23 1.86795 -0.00015 -0.00090 0.00000 -0.00091 1.86705 A24 1.86795 -0.00015 -0.00090 0.00000 -0.00091 1.86705 A25 1.90274 0.00009 -0.00029 -0.00010 -0.00037 1.90237 A26 2.02745 -0.00002 -0.00009 0.00020 0.00011 2.02755 A27 1.86020 -0.00003 -0.00048 0.00003 -0.00045 1.85975 A28 1.89184 0.00016 0.00118 -0.00034 0.00087 1.89271 A29 1.90638 -0.00006 0.00051 0.00019 0.00067 1.90705 A30 1.89850 -0.00005 -0.00011 -0.00045 -0.00053 1.89797 A31 1.91667 -0.00022 -0.00174 0.00007 -0.00159 1.91508 A32 1.98017 0.00031 0.00136 0.00057 0.00176 1.98193 A33 1.86235 0.00003 0.00022 -0.00057 -0.00038 1.86197 A34 1.88034 -0.00005 0.00018 0.00075 0.00097 1.88131 A35 1.92161 -0.00005 0.00008 -0.00044 -0.00030 1.92131 A36 1.27055 0.00014 0.00844 0.00431 0.01267 1.28322 A37 1.73946 0.00003 0.00098 0.00121 0.00222 1.74168 A38 2.58727 -0.00003 0.00118 -0.00561 -0.00444 2.58284 A39 0.81709 -0.00013 -0.00701 -0.00549 -0.01242 0.80467 A40 1.93147 0.00022 0.00001 0.00154 0.00160 1.93307 A41 1.92145 -0.00026 -0.00056 0.00007 -0.00083 1.92063 A42 1.94924 -0.00004 0.00127 -0.00042 0.00093 1.95017 A43 1.88561 0.00001 -0.00538 0.00136 -0.00393 1.88167 A44 1.88950 -0.00005 0.00086 -0.00102 -0.00022 1.88928 A45 1.88470 0.00013 0.00369 -0.00156 0.00230 1.88700 A46 2.18531 0.00009 0.00566 0.00430 0.00997 2.19527 D1 -1.11004 -0.00012 -0.00500 -0.00089 -0.00583 -1.11586 D2 0.99635 -0.00006 -0.00303 -0.00141 -0.00437 0.99198 D3 3.07961 -0.00008 -0.01008 0.00130 -0.00877 3.07084 D4 -0.64554 -0.00008 -0.00701 -0.00384 -0.01091 -0.65645 D5 -3.13464 -0.00010 -0.00540 -0.00040 -0.00576 -3.14040 D6 -1.02825 -0.00004 -0.00343 -0.00092 -0.00431 -1.03256 D7 1.05501 -0.00006 -0.01048 0.00179 -0.00870 1.04631 D8 -2.67015 -0.00006 -0.00741 -0.00335 -0.01084 -2.68098 D9 1.04588 -0.00021 -0.00623 -0.00071 -0.00686 1.03902 D10 -3.13091 -0.00015 -0.00426 -0.00123 -0.00541 -3.13632 D11 -1.04765 -0.00017 -0.01132 0.00148 -0.00981 -1.05746 D12 1.51038 -0.00017 -0.00824 -0.00366 -0.01194 1.49844 D13 2.66894 0.00001 0.00098 0.00149 0.00245 2.67139 D14 -1.59398 0.00003 0.00133 0.00144 0.00276 -1.59122 D15 0.50872 -0.00005 0.00100 0.00132 0.00232 0.51104 D16 -1.58204 -0.00010 0.00020 0.00059 0.00081 -1.58123 D17 0.43823 -0.00008 0.00055 0.00055 0.00111 0.43934 D18 2.54093 -0.00016 0.00023 0.00042 0.00067 2.54160 D19 0.51032 0.00001 0.00122 0.00160 0.00279 0.51310 D20 2.53059 0.00003 0.00157 0.00155 0.00309 2.53368 D21 -1.64990 -0.00005 0.00124 0.00142 0.00265 -1.64725 D22 0.30916 0.00009 0.00113 -0.00155 -0.00021 0.30895 D23 -1.82154 -0.00012 -0.00028 -0.00251 -0.00266 -1.82420 D24 2.42417 -0.00017 0.00364 -0.00275 0.00087 2.42504 D25 -0.31804 -0.00008 -0.00242 -0.00198 -0.00417 -0.32221 D26 -1.51375 0.00024 0.00752 0.00490 0.01234 -1.50141 D27 1.02024 0.00009 0.00621 0.00530 0.01149 1.03173 D28 2.87076 0.00001 0.00703 0.00329 0.01026 2.88103 D29 0.24113 -0.00003 0.01855 0.01195 0.03076 0.27189 D30 -1.51375 0.00024 0.00752 0.00490 0.01234 -1.50141 D31 2.87076 0.00001 0.00703 0.00329 0.01026 2.88103 D32 0.24113 -0.00003 0.01855 0.01195 0.03076 0.27189 D33 1.02024 0.00009 0.00621 0.00530 0.01149 1.03173 D34 -3.04378 0.00002 0.01201 0.00355 0.01553 -3.02826 D35 -1.03817 -0.00004 0.01083 0.00354 0.01434 -1.02383 D36 1.12393 -0.00007 0.01122 0.00386 0.01502 1.13895 D37 1.07730 0.00005 0.01162 0.00324 0.01485 1.09215 D38 3.08291 -0.00002 0.01044 0.00323 0.01366 3.09658 D39 -1.03817 -0.00004 0.01083 0.00354 0.01434 -1.02383 D40 -0.92831 0.00011 0.01279 0.00325 0.01603 -0.91228 D41 1.07730 0.00005 0.01162 0.00324 0.01485 1.09215 D42 -3.04378 0.00002 0.01201 0.00355 0.01553 -3.02826 D43 2.54093 -0.00016 0.00023 0.00042 0.00067 2.54160 D44 0.50872 -0.00005 0.00100 0.00132 0.00232 0.51104 D45 -1.64990 -0.00005 0.00124 0.00142 0.00265 -1.64725 D46 0.43823 -0.00008 0.00055 0.00055 0.00111 0.43934 D47 -1.59398 0.00003 0.00133 0.00144 0.00276 -1.59122 D48 2.53059 0.00003 0.00157 0.00155 0.00309 2.53368 D49 -1.58204 -0.00010 0.00020 0.00059 0.00081 -1.58123 D50 2.66894 0.00001 0.00098 0.00149 0.00245 2.67139 D51 0.51032 0.00001 0.00122 0.00160 0.00279 0.51310 D52 1.51038 -0.00017 -0.00824 -0.00366 -0.01194 1.49844 D53 -3.13091 -0.00015 -0.00426 -0.00123 -0.00541 -3.13632 D54 -1.04765 -0.00017 -0.01132 0.00148 -0.00981 -1.05746 D55 1.04588 -0.00021 -0.00623 -0.00071 -0.00686 1.03902 D56 -2.67015 -0.00006 -0.00741 -0.00335 -0.01084 -2.68098 D57 -1.02825 -0.00004 -0.00343 -0.00092 -0.00431 -1.03256 D58 1.05501 -0.00006 -0.01048 0.00179 -0.00870 1.04631 D59 -3.13464 -0.00010 -0.00540 -0.00040 -0.00576 -3.14040 D60 -0.64554 -0.00008 -0.00701 -0.00384 -0.01091 -0.65645 D61 0.99635 -0.00006 -0.00303 -0.00141 -0.00437 0.99198 D62 3.07961 -0.00008 -0.01008 0.00130 -0.00877 3.07084 D63 -1.11004 -0.00012 -0.00500 -0.00089 -0.00583 -1.11586 D64 -0.31804 -0.00008 -0.00242 -0.00198 -0.00417 -0.32221 D65 0.30916 0.00009 0.00113 -0.00155 -0.00021 0.30895 D66 -1.82154 -0.00012 -0.00028 -0.00251 -0.00266 -1.82420 D67 2.42417 -0.00017 0.00364 -0.00275 0.00087 2.42504 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.032605 0.001800 NO RMS Displacement 0.010097 0.001200 NO Predicted change in Energy=-2.155907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254539 2.592122 0.141914 2 1 0 -0.502935 2.863400 1.161939 3 1 0 0.456839 3.331122 -0.212583 4 6 0 -1.510632 2.680357 -0.750878 5 1 0 -2.266115 1.967360 -0.450774 6 1 0 -1.944483 3.673673 -0.707018 7 1 0 -1.247531 2.478423 -1.783929 8 6 0 0.424000 1.196836 0.121501 9 1 0 0.243984 0.724748 -0.840187 10 1 0 1.498155 1.335900 0.201753 11 6 0 0.009586 0.219881 1.247659 12 1 0 0.650149 -0.652987 1.161822 13 1 0 0.232105 0.673780 2.209209 14 6 0 -1.468345 -0.252554 1.234271 15 1 0 -1.509847 -1.278224 1.586586 16 1 0 -1.841699 -0.257757 0.216271 17 6 0 -2.394474 0.593082 2.134171 18 1 0 -3.412814 0.221224 2.095041 19 1 0 -2.061060 0.539739 3.165279 20 1 0 -2.401934 1.632576 1.836552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084317 0.000000 3 H 1.085287 1.740472 0.000000 4 C 1.543578 2.169753 2.141074 0.000000 5 H 2.188160 2.551967 3.054678 1.081287 0.000000 6 H 2.178612 2.495516 2.475511 1.084816 1.755167 7 H 2.169754 3.062804 2.470040 1.084985 1.753854 8 C 1.551662 2.172362 2.160525 2.589340 2.856209 9 H 2.167979 3.023281 2.689308 2.628890 2.827778 10 H 2.157223 2.694360 2.288433 3.430433 3.872243 11 C 2.630582 2.694107 3.465857 3.515559 3.334243 12 H 3.519858 3.700619 4.218943 4.408920 4.239255 13 H 2.861917 2.536039 3.602367 3.978141 3.871688 14 C 3.280053 3.262885 4.317691 3.541832 2.898936 15 H 4.317691 4.283368 5.324560 4.597184 3.905969 16 H 3.262885 3.525365 4.283368 3.110868 2.361403 17 C 3.541832 3.110868 4.597184 3.668979 2.930368 18 H 4.405742 4.039699 5.474560 4.214842 3.293188 19 H 4.076337 3.441006 5.053868 4.496832 3.893069 20 H 2.898936 2.361403 3.905969 2.930368 2.315683 6 7 8 9 10 6 H 0.000000 7 H 1.753311 0.000000 8 C 3.525745 2.840272 0.000000 9 H 3.674681 2.488100 1.086332 0.000000 10 H 4.259437 3.575903 1.086088 1.741290 0.000000 11 C 4.423553 3.983953 1.547389 2.160772 2.134304 12 H 5.380024 4.699401 2.134304 2.463973 2.365696 13 H 4.716065 4.625063 2.160772 3.049846 2.463973 14 C 4.405742 4.076337 2.630582 2.861917 3.519858 15 H 5.474560 5.053868 3.465857 3.602367 4.218943 16 H 4.039699 3.441006 2.694107 2.536039 3.700619 17 C 4.214842 4.496832 3.515559 3.978141 4.408920 18 H 4.682620 4.982952 4.423553 4.716065 5.380024 19 H 4.982952 5.377265 3.983953 4.625063 4.699401 20 H 3.293188 3.893069 3.334243 3.871688 4.239255 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.086332 1.741290 0.000000 14 C 1.551662 2.157223 2.167979 0.000000 15 H 2.160525 2.288433 2.689308 1.085287 0.000000 16 H 2.172362 2.694360 3.023281 1.084317 1.740472 17 C 2.589340 3.430433 2.628890 1.543578 2.141074 18 H 3.525745 4.259437 3.674681 2.178612 2.475511 19 H 2.840272 3.575903 2.488100 2.169754 2.470040 20 H 2.856209 3.872243 2.827778 2.188160 3.054678 16 17 18 19 20 16 H 0.000000 17 C 2.169753 0.000000 18 H 2.495516 1.084816 0.000000 19 H 3.062804 1.084985 1.753311 0.000000 20 H 2.551967 1.081287 1.755167 1.753854 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246722 -1.621362 0.047893 2 1 0 1.217032 -1.275100 -0.290254 3 1 0 0.386896 -2.634017 0.412213 4 6 0 -0.738528 -1.679264 -1.138937 5 1 0 -0.923728 -0.698086 -1.553873 6 1 0 -0.352132 -2.314678 -1.928730 7 1 0 -1.687606 -2.093019 -0.814514 8 6 0 -0.246722 -0.733302 1.220717 9 1 0 -1.332781 -0.741003 1.243833 10 1 0 0.085846 -1.179729 2.153288 11 6 0 0.246722 0.733302 1.220717 12 1 0 -0.085846 1.179729 2.153288 13 1 0 1.332781 0.741003 1.243833 14 6 0 -0.246722 1.621362 0.047893 15 1 0 -0.386896 2.634017 0.412213 16 1 0 -1.217032 1.275100 -0.290254 17 6 0 0.738528 1.679264 -1.138937 18 1 0 0.352132 2.314678 -1.928730 19 1 0 1.687606 2.093019 -0.814514 20 1 0 0.923728 0.698086 -1.553873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2768011 2.3390041 1.7726215 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2548412608 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6631518. SCF Done: E(RHF) = -234.059731490 A.U. after 8 cycles Convg = 0.5257D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110096 -0.000108842 -0.000184864 2 1 0.000080742 0.000067604 -0.000012897 3 1 0.000076010 -0.000047520 0.000030935 4 6 0.000455219 0.000509900 -0.000306675 5 1 -0.000228953 -0.000084738 0.000114143 6 1 -0.000217953 0.000093364 0.000315856 7 1 0.000089732 -0.000321896 0.000019147 8 6 -0.000120894 -0.000163059 0.000104293 9 1 -0.000022981 0.000044164 -0.000058091 10 1 -0.000007790 -0.000005374 -0.000004953 11 6 0.000033917 0.000200280 -0.000104009 12 1 -0.000001463 0.000009334 0.000004983 13 1 -0.000047494 -0.000014004 0.000058320 14 6 0.000003743 0.000154355 0.000185211 15 1 0.000086684 -0.000022104 -0.000031465 16 1 0.000006911 -0.000105114 0.000012612 17 6 -0.000052887 -0.000682076 0.000305364 18 1 -0.000219755 0.000093951 -0.000314430 19 1 0.000294706 0.000157378 -0.000020399 20 1 -0.000097400 0.000224399 -0.000113080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682076 RMS 0.000186043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269511 RMS 0.000071496 Search for a local minimum. Step number 36 out of a maximum of 120 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 33 34 35 36 DE= -3.68D-05 DEPred=-2.16D-05 R= 1.71D+00 SS= 1.41D+00 RLast= 9.67D-02 DXNew= 1.6971D+00 2.9012D-01 Trust test= 1.71D+00 RLast= 9.67D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00088 0.00162 0.00389 0.00941 0.01013 Eigenvalues --- 0.01596 0.01780 0.03189 0.03484 0.04287 Eigenvalues --- 0.04369 0.04641 0.05187 0.05221 0.05381 Eigenvalues --- 0.05972 0.06412 0.06804 0.06917 0.07743 Eigenvalues --- 0.08058 0.08437 0.08522 0.08607 0.08792 Eigenvalues --- 0.08850 0.09619 0.10716 0.11551 0.12564 Eigenvalues --- 0.12961 0.14804 0.17273 0.17310 0.19070 Eigenvalues --- 0.25923 0.27768 0.28045 0.30725 0.35678 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37272 0.37339 0.37446 0.37711 Eigenvalues --- 0.38350 0.39661 0.47392 0.51367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.09675009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39085 -0.37265 -0.12707 0.20366 -0.09479 Iteration 1 RMS(Cart)= 0.00592609 RMS(Int)= 0.00003334 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001694 ClnCor: largest displacement from symmetrization is 2.72D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04906 -0.00001 -0.00003 0.00016 0.00012 2.04919 R2 2.05090 0.00001 0.00004 0.00002 0.00006 2.05095 R3 2.91694 -0.00009 -0.00178 0.00014 -0.00164 2.91530 R4 2.93222 -0.00004 -0.00010 -0.00015 -0.00024 2.93198 R5 2.04334 0.00027 0.00011 0.00003 0.00015 2.04349 R6 2.05001 0.00019 0.00030 0.00001 0.00031 2.05031 R7 2.05033 0.00006 0.00008 -0.00001 0.00007 2.05040 R8 5.53759 0.00001 -0.00904 -0.00603 -0.01507 5.52252 R9 5.53759 0.00001 -0.00904 -0.00603 -0.01507 5.52252 R10 2.05287 0.00004 -0.00004 0.00007 0.00002 2.05289 R11 2.05241 -0.00001 0.00004 -0.00002 0.00002 2.05242 R12 2.92414 -0.00006 0.00052 -0.00036 0.00017 2.92431 R13 2.05241 -0.00001 0.00004 -0.00002 0.00002 2.05242 R14 2.05287 0.00004 -0.00004 0.00007 0.00002 2.05289 R15 2.93222 -0.00004 -0.00010 -0.00015 -0.00024 2.93198 R16 2.05090 0.00001 0.00004 0.00002 0.00006 2.05095 R17 2.04906 -0.00001 -0.00003 0.00016 0.00012 2.04919 R18 2.91694 -0.00009 -0.00178 0.00014 -0.00164 2.91530 R19 2.05001 0.00019 0.00030 0.00001 0.00031 2.05031 R20 2.05033 0.00006 0.00008 -0.00001 0.00007 2.05040 R21 2.04334 0.00027 0.00011 0.00003 0.00015 2.04349 A1 1.86197 -0.00002 -0.00022 -0.00014 -0.00036 1.86160 A2 1.92131 0.00002 -0.00003 0.00053 0.00049 1.92180 A3 1.91508 -0.00005 -0.00053 0.00004 -0.00050 1.91458 A4 1.88131 0.00003 0.00040 0.00006 0.00047 1.88178 A5 1.89797 -0.00003 -0.00021 -0.00024 -0.00045 1.89752 A6 1.98193 0.00005 0.00057 -0.00025 0.00031 1.98224 A7 1.95017 -0.00003 0.00028 -0.00068 -0.00043 1.94974 A8 1.93307 0.00002 0.00070 -0.00034 0.00036 1.93343 A9 1.92063 -0.00008 -0.00067 0.00084 0.00023 1.92086 A10 1.28322 0.00003 0.00421 0.00302 0.00720 1.29042 A11 1.88928 -0.00005 -0.00009 -0.00022 -0.00031 1.88897 A12 1.88700 -0.00005 0.00094 -0.00094 -0.00002 1.88698 A13 0.80467 -0.00004 -0.00417 -0.00521 -0.00938 0.79529 A14 1.88167 0.00019 -0.00118 0.00138 0.00017 1.88184 A15 1.74168 -0.00008 0.00086 0.00167 0.00253 1.74421 A16 2.58284 -0.00011 -0.00161 -0.00536 -0.00698 2.57585 A17 2.19527 0.00001 0.00333 0.00381 0.00713 2.20241 A18 1.90705 -0.00003 0.00026 -0.00009 0.00019 1.90725 A19 1.89271 -0.00003 0.00031 -0.00071 -0.00039 1.89232 A20 2.02755 0.00003 -0.00008 0.00040 0.00028 2.02783 A21 1.85975 0.00001 -0.00016 0.00006 -0.00011 1.85963 A22 1.90237 0.00004 0.00002 0.00026 0.00029 1.90265 A23 1.86705 -0.00002 -0.00036 0.00004 -0.00031 1.86674 A24 1.86705 -0.00002 -0.00036 0.00004 -0.00031 1.86674 A25 1.90237 0.00004 0.00002 0.00026 0.00029 1.90265 A26 2.02755 0.00003 -0.00008 0.00040 0.00028 2.02783 A27 1.85975 0.00001 -0.00016 0.00006 -0.00011 1.85963 A28 1.89271 -0.00003 0.00031 -0.00071 -0.00039 1.89232 A29 1.90705 -0.00003 0.00026 -0.00009 0.00019 1.90725 A30 1.89797 -0.00003 -0.00021 -0.00024 -0.00045 1.89752 A31 1.91508 -0.00005 -0.00053 0.00004 -0.00050 1.91458 A32 1.98193 0.00005 0.00057 -0.00025 0.00031 1.98224 A33 1.86197 -0.00002 -0.00022 -0.00014 -0.00036 1.86160 A34 1.88131 0.00003 0.00040 0.00006 0.00047 1.88178 A35 1.92131 0.00002 -0.00003 0.00053 0.00049 1.92180 A36 1.28322 0.00003 0.00421 0.00302 0.00720 1.29042 A37 1.74168 -0.00008 0.00086 0.00167 0.00253 1.74421 A38 2.58284 -0.00011 -0.00161 -0.00536 -0.00698 2.57585 A39 0.80467 -0.00004 -0.00417 -0.00521 -0.00938 0.79529 A40 1.93307 0.00002 0.00070 -0.00034 0.00036 1.93343 A41 1.92063 -0.00008 -0.00067 0.00084 0.00023 1.92086 A42 1.95017 -0.00003 0.00028 -0.00068 -0.00043 1.94974 A43 1.88167 0.00019 -0.00118 0.00138 0.00017 1.88184 A44 1.88928 -0.00005 -0.00009 -0.00022 -0.00031 1.88897 A45 1.88700 -0.00005 0.00094 -0.00094 -0.00002 1.88698 A46 2.19527 0.00001 0.00333 0.00381 0.00713 2.20241 D1 -1.11586 -0.00006 -0.00217 0.00040 -0.00177 -1.11764 D2 0.99198 -0.00012 -0.00162 -0.00058 -0.00221 0.98977 D3 3.07084 0.00008 -0.00308 0.00145 -0.00162 3.06922 D4 -0.65645 -0.00004 -0.00387 -0.00359 -0.00747 -0.66391 D5 -3.14040 -0.00006 -0.00211 0.00024 -0.00187 3.14092 D6 -1.03256 -0.00012 -0.00156 -0.00074 -0.00230 -1.03486 D7 1.04631 0.00008 -0.00302 0.00130 -0.00172 1.04459 D8 -2.68098 -0.00004 -0.00382 -0.00375 -0.00756 -2.68854 D9 1.03902 -0.00008 -0.00248 0.00067 -0.00183 1.03719 D10 -3.13632 -0.00014 -0.00193 -0.00031 -0.00226 -3.13858 D11 -1.05746 0.00006 -0.00339 0.00172 -0.00168 -1.05913 D12 1.49844 -0.00005 -0.00419 -0.00332 -0.00752 1.49092 D13 2.67139 0.00005 0.00046 0.00138 0.00183 2.67322 D14 -1.59122 0.00003 0.00057 0.00101 0.00159 -1.58963 D15 0.51104 0.00000 0.00028 0.00079 0.00108 0.51211 D16 -1.58123 -0.00002 -0.00023 0.00109 0.00086 -1.58037 D17 0.43934 -0.00004 -0.00011 0.00073 0.00062 0.43997 D18 2.54160 -0.00007 -0.00040 0.00051 0.00011 2.54171 D19 0.51310 0.00003 0.00050 0.00084 0.00135 0.51445 D20 2.53368 0.00001 0.00061 0.00047 0.00110 2.53479 D21 -1.64725 -0.00002 0.00032 0.00025 0.00059 -1.64665 D22 0.30895 0.00002 -0.00005 -0.00333 -0.00340 0.30555 D23 -1.82420 0.00004 -0.00104 -0.00232 -0.00337 -1.82757 D24 2.42504 -0.00013 -0.00009 -0.00333 -0.00340 2.42164 D25 -0.32221 -0.00005 -0.00137 -0.00176 -0.00313 -0.32534 D26 -1.50141 0.00010 0.00437 0.00501 0.00942 -1.49199 D27 1.03173 0.00003 0.00406 0.00694 0.01103 1.04276 D28 2.88103 0.00005 0.00352 0.00554 0.00907 2.89010 D29 0.27189 0.00000 0.00969 0.01120 0.02083 0.29272 D30 -1.50141 0.00010 0.00437 0.00501 0.00942 -1.49199 D31 2.88103 0.00005 0.00352 0.00554 0.00907 2.89010 D32 0.27189 0.00000 0.00969 0.01120 0.02083 0.29272 D33 1.03173 0.00003 0.00406 0.00694 0.01103 1.04276 D34 -3.02826 0.00003 0.00591 0.00354 0.00945 -3.01881 D35 -1.02383 0.00005 0.00554 0.00376 0.00931 -1.01452 D36 1.13895 0.00007 0.00584 0.00416 0.01001 1.14896 D37 1.09215 0.00001 0.00561 0.00314 0.00875 1.10090 D38 3.09658 0.00003 0.00524 0.00336 0.00860 3.10518 D39 -1.02383 0.00005 0.00554 0.00376 0.00931 -1.01452 D40 -0.91228 0.00000 0.00598 0.00292 0.00890 -0.90338 D41 1.09215 0.00001 0.00561 0.00314 0.00875 1.10090 D42 -3.02826 0.00003 0.00591 0.00354 0.00945 -3.01881 D43 2.54160 -0.00007 -0.00040 0.00051 0.00011 2.54171 D44 0.51104 0.00000 0.00028 0.00079 0.00108 0.51211 D45 -1.64725 -0.00002 0.00032 0.00025 0.00059 -1.64665 D46 0.43934 -0.00004 -0.00011 0.00073 0.00062 0.43997 D47 -1.59122 0.00003 0.00057 0.00101 0.00159 -1.58963 D48 2.53368 0.00001 0.00061 0.00047 0.00110 2.53479 D49 -1.58123 -0.00002 -0.00023 0.00109 0.00086 -1.58037 D50 2.67139 0.00005 0.00046 0.00138 0.00183 2.67322 D51 0.51310 0.00003 0.00050 0.00084 0.00135 0.51445 D52 1.49844 -0.00005 -0.00419 -0.00332 -0.00752 1.49092 D53 -3.13632 -0.00014 -0.00193 -0.00031 -0.00226 -3.13858 D54 -1.05746 0.00006 -0.00339 0.00172 -0.00168 -1.05913 D55 1.03902 -0.00008 -0.00248 0.00067 -0.00183 1.03719 D56 -2.68098 -0.00004 -0.00382 -0.00375 -0.00756 -2.68854 D57 -1.03256 -0.00012 -0.00156 -0.00074 -0.00230 -1.03486 D58 1.04631 0.00008 -0.00302 0.00130 -0.00172 1.04459 D59 -3.14040 -0.00006 -0.00211 0.00024 -0.00187 3.14092 D60 -0.65645 -0.00004 -0.00387 -0.00359 -0.00747 -0.66391 D61 0.99198 -0.00012 -0.00162 -0.00058 -0.00221 0.98977 D62 3.07084 0.00008 -0.00308 0.00145 -0.00162 3.06922 D63 -1.11586 -0.00006 -0.00217 0.00040 -0.00177 -1.11764 D64 -0.32221 -0.00005 -0.00137 -0.00176 -0.00313 -0.32534 D65 0.30895 0.00002 -0.00005 -0.00333 -0.00340 0.30555 D66 -1.82420 0.00004 -0.00104 -0.00232 -0.00337 -1.82757 D67 2.42504 -0.00013 -0.00009 -0.00333 -0.00340 2.42164 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.019698 0.001800 NO RMS Displacement 0.005929 0.001200 NO Predicted change in Energy=-6.613168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250974 2.593277 0.140037 2 1 0 -0.492613 2.867678 1.160919 3 1 0 0.461927 3.328468 -0.219378 4 6 0 -1.510515 2.684564 -0.746067 5 1 0 -2.266391 1.973832 -0.441332 6 1 0 -1.941783 3.679111 -0.700672 7 1 0 -1.253412 2.480988 -1.780345 8 6 0 0.422119 1.195497 0.119591 9 1 0 0.236783 0.722199 -0.840505 10 1 0 1.497061 1.331044 0.195307 11 6 0 0.009266 0.222162 1.249576 12 1 0 0.652941 -0.648858 1.168263 13 1 0 0.228980 0.680749 2.209560 14 6 0 -1.466709 -0.255935 1.236131 15 1 0 -1.504377 -1.280089 1.593347 16 1 0 -1.837662 -0.268181 0.217244 17 6 0 -2.397463 0.590103 2.129369 18 1 0 -3.414919 0.215530 2.088693 19 1 0 -2.066995 0.542232 3.161734 20 1 0 -2.406858 1.628329 1.827127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084382 0.000000 3 H 1.085317 1.740314 0.000000 4 C 1.542711 2.169389 2.140687 0.000000 5 H 2.187146 2.551952 3.054181 1.081366 0.000000 6 H 2.178225 2.494802 2.476371 1.084978 1.755166 7 H 2.169184 3.062577 2.469257 1.085024 1.753936 8 C 1.551534 2.171932 2.160104 2.588776 2.854562 9 H 2.168018 3.023375 2.688704 2.629229 2.826978 10 H 2.156829 2.693038 2.287613 3.429827 3.870666 11 C 2.630777 2.694160 3.465814 3.515075 3.332586 12 H 3.519339 3.698429 4.216771 4.410998 4.241674 13 H 2.858504 2.530416 3.600615 3.972008 3.863440 14 C 3.285945 3.272839 4.322741 3.546486 2.902625 15 H 4.322741 4.291227 5.328332 4.603408 3.912618 16 H 3.272839 3.540239 4.291227 3.123091 2.375742 17 C 3.546486 3.123091 4.603408 3.666276 2.922394 18 H 4.411518 4.053952 5.481561 4.214113 3.288125 19 H 4.078647 3.448135 5.058703 4.491120 3.882179 20 H 2.902625 2.375742 3.912618 2.922394 2.298914 6 7 8 9 10 6 H 0.000000 7 H 1.753582 0.000000 8 C 3.525508 2.840713 0.000000 9 H 3.675464 2.489442 1.086345 0.000000 10 H 4.259325 3.576405 1.086096 1.741235 0.000000 11 C 4.422732 3.984604 1.547480 2.161074 2.134159 12 H 5.381155 4.703659 2.134159 2.467414 2.362031 13 H 4.708699 4.621438 2.161074 3.050357 2.467414 14 C 4.411518 4.078647 2.630777 2.858504 3.519339 15 H 5.481561 5.058703 3.465814 3.600615 4.216771 16 H 4.053952 3.448135 2.694160 2.530416 3.698429 17 C 4.214113 4.491120 3.515075 3.972008 4.410998 18 H 4.684772 4.977336 4.422732 4.708699 5.381155 19 H 4.977336 5.370738 3.984604 4.621438 4.703659 20 H 3.288125 3.882179 3.332586 3.863440 4.241674 11 12 13 14 15 11 C 0.000000 12 H 1.086096 0.000000 13 H 1.086345 1.741235 0.000000 14 C 1.551534 2.156829 2.168018 0.000000 15 H 2.160104 2.287613 2.688704 1.085317 0.000000 16 H 2.171932 2.693038 3.023375 1.084382 1.740314 17 C 2.588776 3.429827 2.629229 1.542711 2.140687 18 H 3.525508 4.259325 3.675464 2.178225 2.476371 19 H 2.840713 3.576405 2.489442 2.169184 2.469257 20 H 2.854562 3.870666 2.826978 2.187146 3.054181 16 17 18 19 20 16 H 0.000000 17 C 2.169389 0.000000 18 H 2.494802 1.084978 0.000000 19 H 3.062577 1.085024 1.753582 0.000000 20 H 2.551952 1.081366 1.755166 1.753936 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248373 -1.624091 0.050708 2 1 0 1.221607 -1.281014 -0.282458 3 1 0 0.384183 -2.636320 0.417942 4 6 0 -0.730231 -1.681415 -1.140513 5 1 0 -0.911733 -0.699995 -1.556715 6 1 0 -0.340626 -2.317487 -1.928420 7 1 0 -1.681686 -2.093595 -0.820954 8 6 0 -0.248373 -0.732792 1.219506 9 1 0 -1.334543 -0.738352 1.238203 10 1 0 0.079408 -1.178343 2.154198 11 6 0 0.248373 0.732792 1.219506 12 1 0 -0.079408 1.178343 2.154198 13 1 0 1.334543 0.738352 1.238203 14 6 0 -0.248373 1.624091 0.050708 15 1 0 -0.384183 2.636320 0.417942 16 1 0 -1.221607 1.281014 -0.282458 17 6 0 0.730231 1.681415 -1.140513 18 1 0 0.340626 2.317487 -1.928420 19 1 0 1.681686 2.093595 -0.820954 20 1 0 0.911733 0.699995 -1.556715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2803568 2.3377412 1.7708036 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.2466953571 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=6631518. SCF Done: E(RHF) = -234.059740802 A.U. after 7 cycles Convg = 0.6337D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220072 -0.000075019 0.000072373 2 1 0.000005269 0.000056090 -0.000008194 3 1 0.000041980 -0.000025652 0.000015719 4 6 0.000064830 0.000522409 -0.000477576 5 1 -0.000210802 -0.000062781 0.000020551 6 1 -0.000150155 0.000005830 0.000284411 7 1 0.000068340 -0.000303654 0.000041504 8 6 -0.000035679 -0.000197456 0.000137108 9 1 -0.000017684 0.000016491 -0.000037615 10 1 -0.000009430 0.000009035 -0.000000816 11 6 0.000117452 0.000162462 -0.000137374 12 1 -0.000013042 0.000000582 0.000000889 13 1 -0.000023931 0.000001318 0.000037751 14 6 0.000205810 -0.000107235 -0.000073760 15 1 0.000047454 -0.000012620 -0.000016010 16 1 -0.000036893 -0.000042557 0.000008297 17 6 -0.000330522 -0.000408708 0.000478442 18 1 -0.000109451 0.000105267 -0.000283565 19 1 0.000266617 0.000160310 -0.000042596 20 1 -0.000100237 0.000195888 -0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522409 RMS 0.000171513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264722 RMS 0.000064874 Search for a local minimum. Step number 37 out of a maximum of 120 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 33 34 35 36 37 DE= -9.31D-06 DEPred=-6.61D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 6.07D-02 DXNew= 1.6971D+00 1.8213D-01 Trust test= 1.41D+00 RLast= 6.07D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00084 0.00143 0.00302 0.00936 0.00948 Eigenvalues --- 0.01580 0.01752 0.03188 0.03448 0.04291 Eigenvalues --- 0.04402 0.04643 0.05220 0.05227 0.05293 Eigenvalues --- 0.05989 0.06420 0.06750 0.06846 0.07684 Eigenvalues --- 0.08064 0.08489 0.08521 0.08598 0.08729 Eigenvalues --- 0.08852 0.09646 0.09873 0.10749 0.12566 Eigenvalues --- 0.12885 0.14780 0.17104 0.17191 0.19054 Eigenvalues --- 0.25880 0.27778 0.28108 0.30619 0.36685 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37299 0.37391 0.37557 0.37673 Eigenvalues --- 0.38297 0.41351 0.48441 0.51359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.42714402D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04768 -1.13137 -0.13350 0.21061 0.00658 Iteration 1 RMS(Cart)= 0.00435230 RMS(Int)= 0.00003462 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00003267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003267 ClnCor: largest displacement from symmetrization is 3.72D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04919 0.00001 0.00019 -0.00007 0.00012 2.04931 R2 2.05095 0.00000 0.00007 -0.00002 0.00005 2.05101 R3 2.91530 0.00026 -0.00065 0.00056 -0.00014 2.91517 R4 2.93198 0.00005 0.00015 0.00020 0.00037 2.93235 R5 2.04349 0.00021 0.00053 0.00008 0.00061 2.04410 R6 2.05031 0.00008 0.00019 -0.00005 0.00014 2.05045 R7 2.05040 0.00003 0.00005 -0.00006 -0.00001 2.05039 R8 5.52252 0.00003 0.00816 0.00173 0.00991 5.53243 R9 5.52252 0.00003 0.00816 0.00173 0.00991 5.53243 R10 2.05289 0.00003 0.00004 0.00001 0.00006 2.05295 R11 2.05242 -0.00001 -0.00001 -0.00001 -0.00002 2.05241 R12 2.92431 -0.00014 -0.00035 -0.00026 -0.00064 2.92367 R13 2.05242 -0.00001 -0.00001 -0.00001 -0.00002 2.05241 R14 2.05289 0.00003 0.00004 0.00001 0.00006 2.05295 R15 2.93198 0.00005 0.00015 0.00020 0.00037 2.93235 R16 2.05095 0.00000 0.00007 -0.00002 0.00005 2.05101 R17 2.04919 0.00001 0.00019 -0.00007 0.00012 2.04931 R18 2.91530 0.00026 -0.00065 0.00056 -0.00014 2.91517 R19 2.05031 0.00008 0.00019 -0.00005 0.00014 2.05045 R20 2.05040 0.00003 0.00005 -0.00006 -0.00001 2.05039 R21 2.04349 0.00021 0.00053 0.00008 0.00061 2.04410 A1 1.86160 -0.00001 -0.00043 0.00019 -0.00024 1.86136 A2 1.92180 -0.00003 0.00039 -0.00067 -0.00031 1.92149 A3 1.91458 0.00001 -0.00011 0.00015 0.00007 1.91464 A4 1.88178 0.00003 0.00052 -0.00023 0.00031 1.88209 A5 1.89752 -0.00003 -0.00037 0.00002 -0.00038 1.89714 A6 1.98224 0.00003 -0.00003 0.00052 0.00051 1.98275 A7 1.94974 0.00000 -0.00063 -0.00004 -0.00069 1.94905 A8 1.93343 0.00002 0.00055 -0.00017 0.00042 1.93385 A9 1.92086 -0.00007 0.00071 -0.00093 -0.00028 1.92057 A10 1.29042 0.00002 0.00196 0.00064 0.00258 1.29300 A11 1.88897 -0.00005 -0.00074 -0.00018 -0.00093 1.88805 A12 1.88698 -0.00006 -0.00146 0.00051 -0.00092 1.88606 A13 0.79529 0.00000 -0.00366 -0.00134 -0.00500 0.79029 A14 1.88184 0.00017 0.00158 0.00087 0.00248 1.88432 A15 1.74421 -0.00009 0.00115 0.00072 0.00187 1.74608 A16 2.57585 -0.00008 -0.00487 -0.00147 -0.00621 2.56965 A17 2.20241 -0.00002 0.00257 0.00052 0.00310 2.20551 A18 1.90725 -0.00001 0.00015 -0.00001 0.00015 1.90740 A19 1.89232 -0.00003 -0.00050 0.00015 -0.00039 1.89193 A20 2.02783 0.00002 0.00012 -0.00003 0.00014 2.02797 A21 1.85963 0.00001 -0.00001 -0.00012 -0.00012 1.85951 A22 1.90265 0.00001 0.00003 0.00026 0.00025 1.90290 A23 1.86674 0.00000 0.00019 -0.00026 -0.00006 1.86668 A24 1.86674 0.00000 0.00019 -0.00026 -0.00006 1.86668 A25 1.90265 0.00001 0.00003 0.00026 0.00025 1.90290 A26 2.02783 0.00002 0.00012 -0.00003 0.00014 2.02797 A27 1.85963 0.00001 -0.00001 -0.00012 -0.00012 1.85951 A28 1.89232 -0.00003 -0.00050 0.00015 -0.00039 1.89193 A29 1.90725 -0.00001 0.00015 -0.00001 0.00015 1.90740 A30 1.89752 -0.00003 -0.00037 0.00002 -0.00038 1.89714 A31 1.91458 0.00001 -0.00011 0.00015 0.00007 1.91464 A32 1.98224 0.00003 -0.00003 0.00052 0.00051 1.98275 A33 1.86160 -0.00001 -0.00043 0.00019 -0.00024 1.86136 A34 1.88178 0.00003 0.00052 -0.00023 0.00031 1.88209 A35 1.92180 -0.00003 0.00039 -0.00067 -0.00031 1.92149 A36 1.29042 0.00002 0.00196 0.00064 0.00258 1.29300 A37 1.74421 -0.00009 0.00115 0.00072 0.00187 1.74608 A38 2.57585 -0.00008 -0.00487 -0.00147 -0.00621 2.56965 A39 0.79529 0.00000 -0.00366 -0.00134 -0.00500 0.79029 A40 1.93343 0.00002 0.00055 -0.00017 0.00042 1.93385 A41 1.92086 -0.00007 0.00071 -0.00093 -0.00028 1.92057 A42 1.94974 0.00000 -0.00063 -0.00004 -0.00069 1.94905 A43 1.88184 0.00017 0.00158 0.00087 0.00248 1.88432 A44 1.88897 -0.00005 -0.00074 -0.00018 -0.00093 1.88805 A45 1.88698 -0.00006 -0.00146 0.00051 -0.00092 1.88606 A46 2.20241 -0.00002 0.00257 0.00052 0.00310 2.20551 D1 -1.11764 -0.00005 -0.00170 0.00084 -0.00085 -1.11848 D2 0.98977 -0.00011 -0.00269 0.00047 -0.00221 0.98757 D3 3.06922 0.00008 0.00008 0.00085 0.00096 3.07018 D4 -0.66391 -0.00001 -0.00448 -0.00060 -0.00508 -0.66899 D5 3.14092 -0.00004 -0.00168 0.00110 -0.00057 3.14035 D6 -1.03486 -0.00010 -0.00267 0.00074 -0.00193 -1.03679 D7 1.04459 0.00008 0.00009 0.00111 0.00123 1.04582 D8 -2.68854 0.00000 -0.00447 -0.00033 -0.00480 -2.69334 D9 1.03719 -0.00004 -0.00156 0.00091 -0.00062 1.03657 D10 -3.13858 -0.00010 -0.00255 0.00054 -0.00198 -3.14057 D11 -1.05913 0.00008 0.00021 0.00091 0.00118 -1.05796 D12 1.49092 0.00000 -0.00435 -0.00053 -0.00486 1.48606 D13 2.67322 0.00002 -0.00227 -0.00043 -0.00267 2.67054 D14 -1.58963 0.00001 -0.00247 -0.00050 -0.00295 -1.59258 D15 0.51211 0.00000 -0.00252 -0.00074 -0.00324 0.50887 D16 -1.58037 0.00000 -0.00305 -0.00010 -0.00314 -1.58351 D17 0.43997 -0.00002 -0.00326 -0.00017 -0.00342 0.43654 D18 2.54171 -0.00002 -0.00330 -0.00042 -0.00371 2.53800 D19 0.51445 0.00003 -0.00267 -0.00004 -0.00269 0.51176 D20 2.53479 0.00002 -0.00288 -0.00011 -0.00297 2.53182 D21 -1.64665 0.00002 -0.00293 -0.00036 -0.00326 -1.64991 D22 0.30555 0.00003 -0.00207 -0.00171 -0.00373 0.30182 D23 -1.82757 0.00005 -0.00185 -0.00136 -0.00318 -1.83076 D24 2.42164 -0.00010 -0.00255 -0.00255 -0.00512 2.41651 D25 -0.32534 -0.00004 -0.00091 -0.00066 -0.00150 -0.32684 D26 -1.49199 0.00008 0.00522 0.00269 0.00785 -1.48413 D27 1.04276 0.00003 0.00646 0.00381 0.01029 1.05305 D28 2.89010 0.00004 0.00464 0.00299 0.00764 2.89774 D29 0.29272 -0.00001 0.00905 0.00188 0.01099 0.30372 D30 -1.49199 0.00008 0.00522 0.00269 0.00785 -1.48413 D31 2.89010 0.00004 0.00464 0.00299 0.00764 2.89774 D32 0.29272 -0.00001 0.00905 0.00188 0.01099 0.30372 D33 1.04276 0.00003 0.00646 0.00381 0.01029 1.05305 D34 -3.01881 0.00002 0.00762 0.00067 0.00833 -3.01048 D35 -1.01452 0.00003 0.00772 0.00052 0.00827 -1.00625 D36 1.14896 0.00004 0.00803 0.00070 0.00879 1.15774 D37 1.10090 0.00001 0.00730 0.00050 0.00781 1.10871 D38 3.10518 0.00002 0.00741 0.00034 0.00776 3.11294 D39 -1.01452 0.00003 0.00772 0.00052 0.00827 -1.00625 D40 -0.90338 -0.00001 0.00720 0.00065 0.00786 -0.89552 D41 1.10090 0.00001 0.00730 0.00050 0.00781 1.10871 D42 -3.01881 0.00002 0.00762 0.00067 0.00833 -3.01048 D43 2.54171 -0.00002 -0.00330 -0.00042 -0.00371 2.53800 D44 0.51211 0.00000 -0.00252 -0.00074 -0.00324 0.50887 D45 -1.64665 0.00002 -0.00293 -0.00036 -0.00326 -1.64991 D46 0.43997 -0.00002 -0.00326 -0.00017 -0.00342 0.43654 D47 -1.58963 0.00001 -0.00247 -0.00050 -0.00295 -1.59258 D48 2.53479 0.00002 -0.00288 -0.00011 -0.00297 2.53182 D49 -1.58037 0.00000 -0.00305 -0.00010 -0.00314 -1.58351 D50 2.67322 0.00002 -0.00227 -0.00043 -0.00267 2.67054 D51 0.51445 0.00003 -0.00267 -0.00004 -0.00269 0.51176 D52 1.49092 0.00000 -0.00435 -0.00053 -0.00486 1.48606 D53 -3.13858 -0.00010 -0.00255 0.00054 -0.00198 -3.14057 D54 -1.05913 0.00008 0.00021 0.00091 0.00118 -1.05796 D55 1.03719 -0.00004 -0.00156 0.00091 -0.00062 1.03657 D56 -2.68854 0.00000 -0.00447 -0.00033 -0.00480 -2.69334 D57 -1.03486 -0.00010 -0.00267 0.00074 -0.00193 -1.03679 D58 1.04459 0.00008 0.00009 0.00111 0.00123 1.04582 D59 3.14092 -0.00004 -0.00168 0.00110 -0.00057 3.14035 D60 -0.66391 -0.00001 -0.00448 -0.00060 -0.00508 -0.66899 D61 0.98977 -0.00011 -0.00269 0.00047 -0.00221 0.98757 D62 3.06922 0.00008 0.00008 0.00085 0.00096 3.07018 D63 -1.11764 -0.00005 -0.00170 0.00084 -0.00085 -1.11848 D64 -0.32534 -0.00004 -0.00091 -0.00066 -0.00150 -0.32684 D65 0.30555 0.00003 -0.00207 -0.00171 -0.00373 0.30182 D66 -1.82757 0.00005 -0.00185 -0.00136 -0.00318 -1.83076 D67 2.42164 -0.00010 -0.00255 -0.00255 -0.00512 2.41651 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.013998 0.001800 NO RMS Displacement 0.004352 0.001200 NO Predicted change in Energy=-2.561401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248525 2.594337 0.138054 2 1 0 -0.488101 2.870383 1.159046 3 1 0 0.466853 3.326673 -0.222356 4 6 0 -1.508804 2.689902 -0.746422 5 1 0 -2.266457 1.981239 -0.440136 6 1 0 -1.937810 3.685443 -0.699649 7 1 0 -1.253718 2.483694 -1.780672 8 6 0 0.419977 1.194134 0.117874 9 1 0 0.229732 0.719478 -0.840624 10 1 0 1.495578 1.326717 0.189215 11 6 0 0.008783 0.224649 1.251302 12 1 0 0.655081 -0.644812 1.174352 13 1 0 0.226080 0.687727 2.209712 14 6 0 -1.465774 -0.258443 1.238102 15 1 0 -1.499661 -1.282420 1.596293 16 1 0 -1.836492 -0.273317 0.219098 17 6 0 -2.400141 0.585179 2.129728 18 1 0 -3.416762 0.208287 2.087664 19 1 0 -2.069162 0.540584 3.162069 20 1 0 -2.412268 1.623266 1.825949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084446 0.000000 3 H 1.085346 1.740232 0.000000 4 C 1.542639 2.169151 2.140874 0.000000 5 H 2.186834 2.551570 3.054276 1.081690 0.000000 6 H 2.178519 2.494139 2.477686 1.085051 1.754898 7 H 2.168909 3.062294 2.469682 1.085018 1.753607 8 C 1.551732 2.172201 2.160018 2.589310 2.854442 9 H 2.168326 3.023302 2.689971 2.629439 2.825489 10 H 2.156704 2.694152 2.286371 3.429285 3.870062 11 C 2.630770 2.693569 3.464687 3.517307 3.335160 12 H 3.518878 3.696443 4.214133 4.414984 4.247128 13 H 2.855202 2.525458 3.596799 3.969541 3.861037 14 C 3.290921 3.278971 4.326782 3.554283 2.910971 15 H 4.326782 4.296534 5.330891 4.611696 3.922561 16 H 3.278971 3.547465 4.296534 3.133732 2.387987 17 C 3.554283 3.133732 4.611696 3.673769 2.927636 18 H 4.419495 4.065236 5.490263 4.222649 3.294895 19 H 4.083783 3.455404 5.064385 4.495539 3.884622 20 H 2.910971 2.387987 3.922561 2.927636 2.298814 6 7 8 9 10 6 H 0.000000 7 H 1.755219 0.000000 8 C 3.526206 2.840546 0.000000 9 H 3.676283 2.489332 1.086375 0.000000 10 H 4.259321 3.574588 1.086086 1.741170 0.000000 11 C 4.424086 3.986234 1.547140 2.160979 2.133809 12 H 5.383871 4.707784 2.133809 2.470291 2.358783 13 H 4.704583 4.619358 2.160979 3.050504 2.470291 14 C 4.419495 4.083783 2.630770 2.855202 3.518878 15 H 5.490263 5.064385 3.464687 3.596799 4.214133 16 H 4.065236 3.455404 2.693569 2.525458 3.696443 17 C 4.222649 4.495539 3.517307 3.969541 4.414984 18 H 4.695426 4.981993 4.424086 4.704583 5.383871 19 H 4.981993 5.373203 3.986234 4.619358 4.707784 20 H 3.294895 3.884622 3.335160 3.861037 4.247128 11 12 13 14 15 11 C 0.000000 12 H 1.086086 0.000000 13 H 1.086375 1.741170 0.000000 14 C 1.551732 2.156704 2.168326 0.000000 15 H 2.160018 2.286371 2.689971 1.085346 0.000000 16 H 2.172201 2.694152 3.023302 1.084446 1.740232 17 C 2.589310 3.429285 2.629439 1.542639 2.140874 18 H 3.526206 4.259321 3.676283 2.178519 2.477686 19 H 2.840546 3.574588 2.489332 2.168909 2.469682 20 H 2.854442 3.870062 2.825489 2.186834 3.054276 16 17 18 19 20 16 H 0.000000 17 C 2.169151 0.000000 18 H 2.494139 1.085051 0.000000 19 H 3.062294 1.085018 1.755219 0.000000 20 H 2.551570 1.081690 1.754898 1.753607 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249846 -1.626382 0.052570 2 1 0 1.223794 -1.283922 -0.279346 3 1 0 0.385437 -2.637430 0.423208 4 6 0 -0.725525 -1.687530 -1.141016 5 1 0 -0.906485 -0.706697 -1.559671 6 1 0 -0.332949 -2.323984 -1.927239 7 1 0 -1.677895 -2.098213 -0.822277 8 6 0 -0.249846 -0.732112 1.218101 9 1 0 -1.336115 -0.735656 1.232814 10 1 0 0.073550 -1.177096 2.154577 11 6 0 0.249846 0.732112 1.218101 12 1 0 -0.073550 1.177096 2.154577 13 1 0 1.336115 0.735656 1.232814 14 6 0 -0.249846 1.626382 0.052570 15 1 0 -0.385437 2.637430 0.423208 16 1 0 -1.223794 1.283922 -0.279346 17 6 0 0.725525 1.687530 -1.141016 18 1 0 0.332949 2.323984 -1.927239 19 1 0 1.677895 2.098213 -0.822277 20 1 0 0.906485 0.706697 -1.559671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2848687 2.3311014 1.7668948 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.1540509730 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=6631518. SCF Done: E(RHF) = -234.059746201 A.U. after 7 cycles Convg = 0.6406D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272473 -0.000008506 0.000168556 2 1 0.000003155 0.000003622 -0.000004727 3 1 -0.000006623 -0.000011257 -0.000000734 4 6 -0.000146894 0.000096157 -0.000268578 5 1 -0.000094951 0.000003537 0.000011564 6 1 0.000001904 -0.000029268 0.000089329 7 1 0.000001937 -0.000064219 0.000006098 8 6 -0.000019028 -0.000029533 0.000018467 9 1 -0.000006922 0.000011296 -0.000012100 10 1 -0.000005987 0.000025929 -0.000000368 11 6 0.000008125 0.000034199 -0.000018431 12 1 -0.000022888 -0.000013572 0.000000462 13 1 -0.000012884 -0.000002819 0.000012164 14 6 0.000193343 -0.000190837 -0.000170073 15 1 0.000003574 0.000012561 0.000000744 16 1 -0.000000416 -0.000004794 0.000004718 17 6 -0.000169497 0.000039241 0.000269608 18 1 0.000021995 0.000019041 -0.000089407 19 1 0.000047760 0.000042952 -0.000006260 20 1 -0.000068177 0.000066272 -0.000011033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272473 RMS 0.000087687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269403 RMS 0.000037670 Search for a local minimum. Step number 38 out of a maximum of 120 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 33 34 35 36 37 38 DE= -5.40D-06 DEPred=-2.56D-06 R= 2.11D+00 SS= 1.41D+00 RLast= 4.62D-02 DXNew= 1.6971D+00 1.3865D-01 Trust test= 2.11D+00 RLast= 4.62D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00075 0.00125 0.00312 0.00916 0.00932 Eigenvalues --- 0.01577 0.01768 0.03187 0.03470 0.04293 Eigenvalues --- 0.04406 0.04646 0.05127 0.05233 0.05311 Eigenvalues --- 0.06006 0.06168 0.06425 0.06808 0.07485 Eigenvalues --- 0.07817 0.08064 0.08523 0.08565 0.08596 Eigenvalues --- 0.08854 0.08956 0.10008 0.10762 0.12568 Eigenvalues --- 0.12752 0.14764 0.17147 0.17284 0.19051 Eigenvalues --- 0.25801 0.27784 0.28158 0.30575 0.36669 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37318 0.37391 0.37574 0.37716 Eigenvalues --- 0.38267 0.42674 0.43857 0.51358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.63687397D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24990 -0.07894 -0.33540 0.23909 -0.07465 Iteration 1 RMS(Cart)= 0.00168544 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 ClnCor: largest displacement from symmetrization is 6.46D-13 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04931 0.00000 0.00006 -0.00004 0.00002 2.04932 R2 2.05101 -0.00001 0.00000 -0.00003 -0.00002 2.05098 R3 2.91517 0.00027 0.00023 0.00044 0.00068 2.91585 R4 2.93235 -0.00001 -0.00004 -0.00004 -0.00008 2.93227 R5 2.04410 0.00006 0.00004 0.00018 0.00022 2.04432 R6 2.05045 -0.00002 0.00001 -0.00006 -0.00006 2.05039 R7 2.05039 0.00001 -0.00001 -0.00003 -0.00003 2.05035 R8 5.53243 0.00001 -0.00208 -0.00232 -0.00441 5.52802 R9 5.53243 0.00001 -0.00208 -0.00232 -0.00441 5.52802 R10 2.05295 0.00001 0.00005 -0.00004 0.00001 2.05296 R11 2.05241 0.00000 -0.00002 0.00002 0.00000 2.05241 R12 2.92367 -0.00002 -0.00026 0.00014 -0.00010 2.92357 R13 2.05241 0.00000 -0.00002 0.00002 0.00000 2.05241 R14 2.05295 0.00001 0.00005 -0.00004 0.00001 2.05296 R15 2.93235 -0.00001 -0.00004 -0.00004 -0.00008 2.93227 R16 2.05101 -0.00001 0.00000 -0.00003 -0.00002 2.05098 R17 2.04931 0.00000 0.00006 -0.00004 0.00002 2.04932 R18 2.91517 0.00027 0.00023 0.00044 0.00068 2.91585 R19 2.05045 -0.00002 0.00001 -0.00006 -0.00006 2.05039 R20 2.05039 0.00001 -0.00001 -0.00003 -0.00003 2.05035 R21 2.04410 0.00006 0.00004 0.00018 0.00022 2.04432 A1 1.86136 0.00000 -0.00003 0.00006 0.00003 1.86139 A2 1.92149 -0.00001 0.00011 -0.00026 -0.00015 1.92134 A3 1.91464 0.00002 0.00010 -0.00015 -0.00007 1.91458 A4 1.88209 0.00002 -0.00004 -0.00003 -0.00007 1.88201 A5 1.89714 -0.00001 -0.00010 0.00005 -0.00004 1.89710 A6 1.98275 -0.00002 -0.00004 0.00032 0.00029 1.98304 A7 1.94905 0.00001 -0.00037 0.00043 0.00006 1.94911 A8 1.93385 -0.00002 -0.00019 -0.00016 -0.00037 1.93348 A9 1.92057 -0.00001 -0.00003 0.00031 0.00032 1.92089 A10 1.29300 0.00001 0.00131 0.00103 0.00234 1.29534 A11 1.88805 -0.00001 -0.00010 -0.00033 -0.00042 1.88763 A12 1.88606 -0.00001 -0.00018 -0.00015 -0.00035 1.88571 A13 0.79029 0.00001 -0.00253 -0.00106 -0.00359 0.78670 A14 1.88432 0.00005 0.00093 -0.00013 0.00078 1.88510 A15 1.74608 -0.00004 0.00098 0.00035 0.00134 1.74742 A16 2.56965 -0.00001 -0.00270 -0.00091 -0.00365 2.56600 A17 2.20551 -0.00001 0.00172 0.00030 0.00202 2.20752 A18 1.90740 0.00001 -0.00004 0.00000 -0.00005 1.90735 A19 1.89193 -0.00004 -0.00030 -0.00003 -0.00032 1.89161 A20 2.02797 0.00001 0.00012 -0.00005 0.00006 2.02803 A21 1.85951 0.00001 0.00000 0.00004 0.00004 1.85955 A22 1.90290 -0.00001 0.00028 -0.00014 0.00015 1.90305 A23 1.86668 0.00003 -0.00007 0.00020 0.00013 1.86681 A24 1.86668 0.00003 -0.00007 0.00020 0.00013 1.86681 A25 1.90290 -0.00001 0.00028 -0.00014 0.00015 1.90305 A26 2.02797 0.00001 0.00012 -0.00005 0.00006 2.02803 A27 1.85951 0.00001 0.00000 0.00004 0.00004 1.85955 A28 1.89193 -0.00004 -0.00030 -0.00003 -0.00032 1.89161 A29 1.90740 0.00001 -0.00004 0.00000 -0.00005 1.90735 A30 1.89714 -0.00001 -0.00010 0.00005 -0.00004 1.89710 A31 1.91464 0.00002 0.00010 -0.00015 -0.00007 1.91458 A32 1.98275 -0.00002 -0.00004 0.00032 0.00029 1.98304 A33 1.86136 0.00000 -0.00003 0.00006 0.00003 1.86139 A34 1.88209 0.00002 -0.00004 -0.00003 -0.00007 1.88201 A35 1.92149 -0.00001 0.00011 -0.00026 -0.00015 1.92134 A36 1.29300 0.00001 0.00131 0.00103 0.00234 1.29534 A37 1.74608 -0.00004 0.00098 0.00035 0.00134 1.74742 A38 2.56965 -0.00001 -0.00270 -0.00091 -0.00365 2.56600 A39 0.79029 0.00001 -0.00253 -0.00106 -0.00359 0.78670 A40 1.93385 -0.00002 -0.00019 -0.00016 -0.00037 1.93348 A41 1.92057 -0.00001 -0.00003 0.00031 0.00032 1.92089 A42 1.94905 0.00001 -0.00037 0.00043 0.00006 1.94911 A43 1.88432 0.00005 0.00093 -0.00013 0.00078 1.88510 A44 1.88805 -0.00001 -0.00010 -0.00033 -0.00042 1.88763 A45 1.88606 -0.00001 -0.00018 -0.00015 -0.00035 1.88571 A46 2.20551 -0.00001 0.00172 0.00030 0.00202 2.20752 D1 -1.11848 0.00000 0.00054 0.00089 0.00143 -1.11706 D2 0.98757 -0.00002 0.00003 0.00066 0.00068 0.98825 D3 3.07018 0.00002 0.00103 0.00060 0.00162 3.07180 D4 -0.66899 0.00002 -0.00158 -0.00013 -0.00171 -0.67070 D5 3.14035 0.00000 0.00054 0.00098 0.00151 -3.14132 D6 -1.03679 -0.00002 0.00003 0.00075 0.00077 -1.03602 D7 1.04582 0.00002 0.00103 0.00068 0.00171 1.04753 D8 -2.69334 0.00001 -0.00158 -0.00005 -0.00162 -2.69497 D9 1.03657 0.00001 0.00072 0.00073 0.00143 1.03800 D10 -3.14057 -0.00001 0.00021 0.00050 0.00069 -3.13988 D11 -1.05796 0.00002 0.00121 0.00043 0.00163 -1.05633 D12 1.48606 0.00002 -0.00140 -0.00030 -0.00170 1.48436 D13 2.67054 0.00001 0.00055 0.00002 0.00057 2.67111 D14 -1.59258 0.00000 0.00037 0.00004 0.00041 -1.59218 D15 0.50887 0.00001 0.00013 0.00025 0.00037 0.50924 D16 -1.58351 0.00001 0.00051 0.00003 0.00054 -1.58297 D17 0.43654 0.00000 0.00032 0.00006 0.00038 0.43692 D18 2.53800 0.00001 0.00008 0.00026 0.00034 2.53834 D19 0.51176 0.00002 0.00037 0.00024 0.00060 0.51236 D20 2.53182 0.00001 0.00018 0.00027 0.00044 2.53226 D21 -1.64991 0.00002 -0.00006 0.00047 0.00041 -1.64951 D22 0.30182 0.00001 -0.00197 -0.00132 -0.00331 0.29851 D23 -1.83076 0.00003 -0.00142 -0.00118 -0.00261 -1.83337 D24 2.41651 -0.00001 -0.00236 -0.00077 -0.00312 2.41340 D25 -0.32684 -0.00001 -0.00089 -0.00075 -0.00165 -0.32848 D26 -1.48413 0.00002 0.00276 0.00213 0.00491 -1.47922 D27 1.05305 0.00001 0.00396 0.00299 0.00697 1.06001 D28 2.89774 0.00003 0.00312 0.00229 0.00540 2.90314 D29 0.30372 0.00001 0.00466 0.00423 0.00885 0.31257 D30 -1.48413 0.00002 0.00276 0.00213 0.00491 -1.47922 D31 2.89774 0.00003 0.00312 0.00229 0.00540 2.90314 D32 0.30372 0.00001 0.00466 0.00423 0.00885 0.31257 D33 1.05305 0.00001 0.00396 0.00299 0.00697 1.06001 D34 -3.01048 0.00001 0.00151 0.00021 0.00172 -3.00876 D35 -1.00625 0.00003 0.00162 0.00029 0.00190 -1.00435 D36 1.15774 0.00003 0.00188 0.00013 0.00200 1.15974 D37 1.10871 0.00000 0.00125 0.00037 0.00162 1.11033 D38 3.11294 0.00002 0.00135 0.00045 0.00180 3.11474 D39 -1.00625 0.00003 0.00162 0.00029 0.00190 -1.00435 D40 -0.89552 -0.00001 0.00115 0.00029 0.00143 -0.89408 D41 1.10871 0.00000 0.00125 0.00037 0.00162 1.11033 D42 -3.01048 0.00001 0.00151 0.00021 0.00172 -3.00876 D43 2.53800 0.00001 0.00008 0.00026 0.00034 2.53834 D44 0.50887 0.00001 0.00013 0.00025 0.00037 0.50924 D45 -1.64991 0.00002 -0.00006 0.00047 0.00041 -1.64951 D46 0.43654 0.00000 0.00032 0.00006 0.00038 0.43692 D47 -1.59258 0.00000 0.00037 0.00004 0.00041 -1.59218 D48 2.53182 0.00001 0.00018 0.00027 0.00044 2.53226 D49 -1.58351 0.00001 0.00051 0.00003 0.00054 -1.58297 D50 2.67054 0.00001 0.00055 0.00002 0.00057 2.67111 D51 0.51176 0.00002 0.00037 0.00024 0.00060 0.51236 D52 1.48606 0.00002 -0.00140 -0.00030 -0.00170 1.48436 D53 -3.14057 -0.00001 0.00021 0.00050 0.00069 -3.13988 D54 -1.05796 0.00002 0.00121 0.00043 0.00163 -1.05633 D55 1.03657 0.00001 0.00072 0.00073 0.00143 1.03800 D56 -2.69334 0.00001 -0.00158 -0.00005 -0.00162 -2.69497 D57 -1.03679 -0.00002 0.00003 0.00075 0.00077 -1.03602 D58 1.04582 0.00002 0.00103 0.00068 0.00171 1.04753 D59 3.14035 0.00000 0.00054 0.00098 0.00151 -3.14132 D60 -0.66899 0.00002 -0.00158 -0.00013 -0.00171 -0.67070 D61 0.98757 -0.00002 0.00003 0.00066 0.00068 0.98825 D62 3.07018 0.00002 0.00103 0.00060 0.00162 3.07180 D63 -1.11848 0.00000 0.00054 0.00089 0.00143 -1.11706 D64 -0.32684 -0.00001 -0.00089 -0.00075 -0.00165 -0.32848 D65 0.30182 0.00001 -0.00197 -0.00132 -0.00331 0.29851 D66 -1.83076 0.00003 -0.00142 -0.00118 -0.00261 -1.83337 D67 2.41651 -0.00001 -0.00236 -0.00077 -0.00312 2.41340 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006226 0.001800 NO RMS Displacement 0.001687 0.001200 NO Predicted change in Energy=-6.334890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247449 2.594446 0.137880 2 1 0 -0.485598 2.871098 1.159052 3 1 0 0.468092 3.326031 -0.223690 4 6 0 -1.509064 2.690977 -0.745217 5 1 0 -2.267689 1.984087 -0.436841 6 1 0 -1.936338 3.687234 -0.698516 7 1 0 -1.256138 2.482614 -1.779546 8 6 0 0.419951 1.193763 0.117585 9 1 0 0.228684 0.719071 -0.840699 10 1 0 1.495667 1.325896 0.188036 11 6 0 0.009034 0.224923 1.251591 12 1 0 0.655743 -0.644313 1.175529 13 1 0 0.225652 0.688766 2.209792 14 6 0 -1.465110 -0.259297 1.238271 15 1 0 -1.498334 -1.282876 1.597618 16 1 0 -1.835282 -0.275620 0.219081 17 6 0 -2.401105 0.584628 2.128526 18 1 0 -3.417048 0.205989 2.086526 19 1 0 -2.070058 0.543083 3.160953 20 1 0 -2.415197 1.622199 1.822668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084455 0.000000 3 H 1.085333 1.740248 0.000000 4 C 1.543000 2.169369 2.141128 0.000000 5 H 2.187284 2.551374 3.054627 1.081805 0.000000 6 H 2.178553 2.494250 2.477339 1.085022 1.754702 7 H 2.169443 3.062680 2.470832 1.084999 1.753460 8 C 1.551691 2.172125 2.159943 2.589821 2.855767 9 H 2.168260 3.023313 2.689657 2.630075 2.827586 10 H 2.156429 2.693684 2.286038 3.429696 3.871245 11 C 2.630736 2.693597 3.464687 3.517568 3.336005 12 H 3.518810 3.696085 4.213865 4.415859 4.249079 13 H 2.854515 2.524381 3.596634 3.968647 3.859957 14 C 3.292021 3.281019 4.327721 3.555316 2.912542 15 H 4.327721 4.298078 5.331606 4.613079 3.924790 16 H 3.281019 3.550638 4.298078 3.136398 2.392381 17 C 3.555316 3.136398 4.613079 3.672988 2.925302 18 H 4.421347 4.068957 5.492365 4.223072 3.293940 19 H 4.082764 3.455109 5.063873 4.492920 3.880680 20 H 2.912542 2.392381 3.924790 2.925302 2.293055 6 7 8 9 10 6 H 0.000000 7 H 1.755679 0.000000 8 C 3.526403 2.840689 0.000000 9 H 3.676619 2.489220 1.086380 0.000000 10 H 4.259173 3.575166 1.086088 1.741200 0.000000 11 C 4.424363 3.985677 1.547086 2.161042 2.133862 12 H 5.384536 4.708017 2.133862 2.471106 2.358461 13 H 4.703537 4.618269 2.161042 3.050642 2.471106 14 C 4.421347 4.082764 2.630736 2.854515 3.518810 15 H 5.492365 5.063873 3.464687 3.596634 4.213865 16 H 4.068957 3.455109 2.693597 2.524381 3.696085 17 C 4.223072 4.492920 3.517568 3.968647 4.415859 18 H 4.697663 4.979867 4.424363 4.703537 5.384536 19 H 4.979867 5.369617 3.985677 4.618269 4.708017 20 H 3.293940 3.880680 3.336005 3.859957 4.249079 11 12 13 14 15 11 C 0.000000 12 H 1.086088 0.000000 13 H 1.086380 1.741200 0.000000 14 C 1.551691 2.156429 2.168260 0.000000 15 H 2.159943 2.286038 2.689657 1.085333 0.000000 16 H 2.172125 2.693684 3.023313 1.084455 1.740248 17 C 2.589821 3.429696 2.630075 1.543000 2.141128 18 H 3.526403 4.259173 3.676619 2.178553 2.477339 19 H 2.840689 3.575166 2.489220 2.169443 2.470832 20 H 2.855767 3.871245 2.827586 2.187284 3.054627 16 17 18 19 20 16 H 0.000000 17 C 2.169369 0.000000 18 H 2.494250 1.085022 0.000000 19 H 3.062680 1.084999 1.755679 0.000000 20 H 2.551374 1.081805 1.754702 1.753460 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250166 -1.626889 0.053436 2 1 0 1.224758 -1.285194 -0.277408 3 1 0 0.384580 -2.637916 0.424523 4 6 0 -0.723813 -1.687840 -1.141762 5 1 0 -0.902482 -0.707143 -1.562015 6 1 0 -0.330576 -2.325452 -1.926675 7 1 0 -1.677541 -2.096200 -0.824161 8 6 0 -0.250166 -0.731974 1.218143 9 1 0 -1.336454 -0.735183 1.231930 10 1 0 0.072334 -1.177010 2.154905 11 6 0 0.250166 0.731974 1.218143 12 1 0 -0.072334 1.177010 2.154905 13 1 0 1.336454 0.735183 1.231930 14 6 0 -0.250166 1.626889 0.053436 15 1 0 -0.384580 2.637916 0.424523 16 1 0 -1.224758 1.285194 -0.277408 17 6 0 0.723813 1.687840 -1.141762 18 1 0 0.330576 2.325452 -1.926675 19 1 0 1.677541 2.096200 -0.824161 20 1 0 0.902482 0.707143 -1.562015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2836545 2.3310935 1.7663482 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.1347811563 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=6631518. SCF Done: E(RHF) = -234.059746935 A.U. after 7 cycles Convg = 0.4079D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109585 -0.000011141 0.000078940 2 1 -0.000011126 0.000009552 -0.000005167 3 1 -0.000009919 -0.000005495 -0.000012396 4 6 -0.000121722 -0.000031677 -0.000082096 5 1 -0.000008520 0.000025732 0.000006693 6 1 0.000017931 -0.000004627 0.000011827 7 1 0.000037059 0.000013327 0.000003584 8 6 -0.000015302 0.000004676 -0.000014385 9 1 0.000002821 -0.000003965 -0.000000388 10 1 -0.000002807 -0.000001003 0.000006352 11 6 -0.000013868 0.000007807 0.000014480 12 1 -0.000001247 0.000002738 -0.000006338 13 1 0.000004818 0.000000696 0.000000363 14 6 0.000083283 -0.000071396 -0.000079568 15 1 -0.000002805 0.000010940 0.000012438 16 1 -0.000014563 0.000001441 0.000005251 17 6 -0.000060671 0.000109731 0.000082690 18 1 0.000015662 -0.000009749 -0.000011936 19 1 0.000015925 -0.000036002 -0.000003756 20 1 -0.000024533 -0.000011587 -0.000006585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121722 RMS 0.000038648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085161 RMS 0.000012736 Search for a local minimum. Step number 39 out of a maximum of 120 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 33 34 35 36 37 38 39 DE= -7.34D-07 DEPred=-6.33D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.49D-02 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00071 0.00145 0.00301 0.00886 0.00930 Eigenvalues --- 0.01573 0.01785 0.03186 0.03501 0.04296 Eigenvalues --- 0.04421 0.04647 0.05204 0.05235 0.05377 Eigenvalues --- 0.05946 0.06017 0.06430 0.06873 0.07004 Eigenvalues --- 0.07788 0.08064 0.08523 0.08595 0.08687 Eigenvalues --- 0.08854 0.09239 0.09949 0.10773 0.12568 Eigenvalues --- 0.12701 0.14759 0.17109 0.17253 0.19049 Eigenvalues --- 0.25708 0.27787 0.28136 0.30534 0.32878 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37317 0.37402 0.37591 Eigenvalues --- 0.38289 0.38724 0.43370 0.51356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-5.23567582D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99311 0.10878 -0.17326 0.05877 0.01260 Iteration 1 RMS(Cart)= 0.00058573 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 4.18D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04932 0.00000 0.00001 -0.00001 0.00000 2.04932 R2 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R3 2.91585 0.00009 0.00016 0.00015 0.00031 2.91615 R4 2.93227 -0.00001 0.00006 -0.00011 -0.00006 2.93222 R5 2.04432 -0.00001 0.00005 -0.00008 -0.00003 2.04429 R6 2.05039 -0.00001 -0.00002 0.00000 -0.00002 2.05038 R7 2.05035 0.00000 -0.00001 -0.00001 -0.00001 2.05034 R8 5.52802 0.00001 0.00251 0.00134 0.00385 5.53187 R9 5.52802 0.00001 0.00251 0.00134 0.00385 5.53187 R10 2.05296 0.00000 0.00001 0.00000 0.00001 2.05297 R11 2.05241 0.00000 0.00000 0.00000 -0.00001 2.05240 R12 2.92357 -0.00001 -0.00010 -0.00001 -0.00011 2.92346 R13 2.05241 0.00000 0.00000 0.00000 -0.00001 2.05240 R14 2.05296 0.00000 0.00001 0.00000 0.00001 2.05297 R15 2.93227 -0.00001 0.00006 -0.00011 -0.00006 2.93222 R16 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R17 2.04932 0.00000 0.00001 -0.00001 0.00000 2.04932 R18 2.91585 0.00009 0.00016 0.00015 0.00031 2.91615 R19 2.05039 -0.00001 -0.00002 0.00000 -0.00002 2.05038 R20 2.05035 0.00000 -0.00001 -0.00001 -0.00001 2.05034 R21 2.04432 -0.00001 0.00005 -0.00008 -0.00003 2.04429 A1 1.86139 0.00000 0.00001 0.00006 0.00007 1.86146 A2 1.92134 -0.00001 -0.00006 0.00003 -0.00003 1.92131 A3 1.91458 0.00001 0.00006 0.00010 0.00017 1.91475 A4 1.88201 0.00000 -0.00001 -0.00014 -0.00016 1.88186 A5 1.89710 0.00000 0.00000 0.00002 0.00002 1.89712 A6 1.98304 -0.00001 0.00001 -0.00008 -0.00007 1.98297 A7 1.94911 0.00000 -0.00005 -0.00001 -0.00006 1.94905 A8 1.93348 -0.00001 0.00000 -0.00024 -0.00024 1.93324 A9 1.92089 -0.00002 -0.00004 -0.00020 -0.00025 1.92064 A10 1.29534 0.00000 -0.00043 0.00005 -0.00037 1.29497 A11 1.88763 0.00000 -0.00007 0.00008 0.00001 1.88764 A12 1.88571 0.00002 -0.00012 0.00039 0.00028 1.88598 A13 0.78670 0.00000 0.00034 -0.00042 -0.00008 0.78662 A14 1.88510 0.00001 0.00028 0.00000 0.00029 1.88539 A15 1.74742 0.00000 -0.00003 0.00049 0.00046 1.74788 A16 2.56600 0.00001 -0.00005 -0.00032 -0.00036 2.56564 A17 2.20752 0.00000 -0.00033 0.00010 -0.00024 2.20729 A18 1.90735 0.00001 -0.00001 0.00004 0.00003 1.90738 A19 1.89161 0.00000 -0.00002 -0.00002 -0.00004 1.89157 A20 2.02803 0.00000 -0.00001 0.00001 0.00001 2.02803 A21 1.85955 0.00000 0.00000 0.00000 0.00000 1.85955 A22 1.90305 -0.00001 0.00001 0.00004 0.00005 1.90309 A23 1.86681 0.00000 0.00003 -0.00008 -0.00006 1.86675 A24 1.86681 0.00000 0.00003 -0.00008 -0.00006 1.86675 A25 1.90305 -0.00001 0.00001 0.00004 0.00005 1.90309 A26 2.02803 0.00000 -0.00001 0.00001 0.00001 2.02803 A27 1.85955 0.00000 0.00000 0.00000 0.00000 1.85955 A28 1.89161 0.00000 -0.00002 -0.00002 -0.00004 1.89157 A29 1.90735 0.00001 -0.00001 0.00004 0.00003 1.90738 A30 1.89710 0.00000 0.00000 0.00002 0.00002 1.89712 A31 1.91458 0.00001 0.00006 0.00010 0.00017 1.91475 A32 1.98304 -0.00001 0.00001 -0.00008 -0.00007 1.98297 A33 1.86139 0.00000 0.00001 0.00006 0.00007 1.86146 A34 1.88201 0.00000 -0.00001 -0.00014 -0.00016 1.88186 A35 1.92134 -0.00001 -0.00006 0.00003 -0.00003 1.92131 A36 1.29534 0.00000 -0.00043 0.00005 -0.00037 1.29497 A37 1.74742 0.00000 -0.00003 0.00049 0.00046 1.74788 A38 2.56600 0.00001 -0.00005 -0.00032 -0.00036 2.56564 A39 0.78670 0.00000 0.00034 -0.00042 -0.00008 0.78662 A40 1.93348 -0.00001 0.00000 -0.00024 -0.00024 1.93324 A41 1.92089 -0.00002 -0.00004 -0.00020 -0.00025 1.92064 A42 1.94911 0.00000 -0.00005 -0.00001 -0.00006 1.94905 A43 1.88510 0.00001 0.00028 0.00000 0.00029 1.88539 A44 1.88763 0.00000 -0.00007 0.00008 0.00001 1.88764 A45 1.88571 0.00002 -0.00012 0.00039 0.00028 1.88598 A46 2.20752 0.00000 -0.00033 0.00010 -0.00024 2.20729 D1 -1.11706 0.00000 0.00010 0.00044 0.00055 -1.11651 D2 0.98825 0.00000 -0.00002 0.00037 0.00036 0.98860 D3 3.07180 -0.00001 0.00031 0.00009 0.00040 3.07220 D4 -0.67070 0.00000 0.00016 -0.00024 -0.00008 -0.67078 D5 -3.14132 0.00000 0.00014 0.00043 0.00057 -3.14076 D6 -1.03602 0.00000 0.00002 0.00036 0.00038 -1.03564 D7 1.04753 -0.00001 0.00035 0.00008 0.00042 1.04795 D8 -2.69497 0.00000 0.00020 -0.00026 -0.00006 -2.69503 D9 1.03800 0.00001 0.00014 0.00055 0.00070 1.03870 D10 -3.13988 0.00001 0.00002 0.00048 0.00050 -3.13937 D11 -1.05633 0.00000 0.00035 0.00019 0.00055 -1.05578 D12 1.48436 0.00001 0.00020 -0.00014 0.00007 1.48443 D13 2.67111 0.00000 -0.00044 -0.00017 -0.00060 2.67050 D14 -1.59218 0.00000 -0.00045 -0.00015 -0.00060 -1.59278 D15 0.50924 0.00000 -0.00044 -0.00026 -0.00070 0.50854 D16 -1.58297 0.00001 -0.00040 -0.00002 -0.00042 -1.58339 D17 0.43692 0.00001 -0.00041 -0.00001 -0.00042 0.43651 D18 2.53834 0.00001 -0.00040 -0.00012 -0.00051 2.53783 D19 0.51236 0.00000 -0.00041 -0.00024 -0.00065 0.51172 D20 2.53226 0.00001 -0.00042 -0.00022 -0.00065 2.53161 D21 -1.64951 0.00000 -0.00041 -0.00033 -0.00074 -1.65025 D22 0.29851 0.00000 -0.00011 -0.00093 -0.00104 0.29747 D23 -1.83337 0.00001 -0.00003 -0.00067 -0.00070 -1.83407 D24 2.41340 -0.00001 -0.00027 -0.00092 -0.00119 2.41220 D25 -0.32848 0.00000 0.00013 -0.00020 -0.00007 -0.32855 D26 -1.47922 0.00001 -0.00006 0.00088 0.00081 -1.47842 D27 1.06001 0.00001 0.00007 0.00157 0.00164 1.06165 D28 2.90314 0.00002 -0.00004 0.00124 0.00121 2.90434 D29 0.31257 -0.00002 -0.00082 0.00057 -0.00023 0.31234 D30 -1.47922 0.00001 -0.00006 0.00088 0.00081 -1.47842 D31 2.90314 0.00002 -0.00004 0.00124 0.00121 2.90434 D32 0.31257 -0.00002 -0.00082 0.00057 -0.00023 0.31234 D33 1.06001 0.00001 0.00007 0.00157 0.00164 1.06165 D34 -3.00876 0.00001 -0.00003 0.00036 0.00033 -3.00843 D35 -1.00435 0.00000 -0.00001 0.00034 0.00033 -1.00402 D36 1.15974 0.00001 -0.00002 0.00044 0.00042 1.16016 D37 1.11033 0.00000 -0.00003 0.00027 0.00024 1.11057 D38 3.11474 0.00000 -0.00001 0.00025 0.00024 3.11498 D39 -1.00435 0.00000 -0.00001 0.00034 0.00033 -1.00402 D40 -0.89408 0.00000 -0.00005 0.00029 0.00024 -0.89384 D41 1.11033 0.00000 -0.00003 0.00027 0.00024 1.11057 D42 -3.00876 0.00001 -0.00003 0.00036 0.00033 -3.00843 D43 2.53834 0.00001 -0.00040 -0.00012 -0.00051 2.53783 D44 0.50924 0.00000 -0.00044 -0.00026 -0.00070 0.50854 D45 -1.64951 0.00000 -0.00041 -0.00033 -0.00074 -1.65025 D46 0.43692 0.00001 -0.00041 -0.00001 -0.00042 0.43651 D47 -1.59218 0.00000 -0.00045 -0.00015 -0.00060 -1.59278 D48 2.53226 0.00001 -0.00042 -0.00022 -0.00065 2.53161 D49 -1.58297 0.00001 -0.00040 -0.00002 -0.00042 -1.58339 D50 2.67111 0.00000 -0.00044 -0.00017 -0.00060 2.67050 D51 0.51236 0.00000 -0.00041 -0.00024 -0.00065 0.51172 D52 1.48436 0.00001 0.00020 -0.00014 0.00007 1.48443 D53 -3.13988 0.00001 0.00002 0.00048 0.00050 -3.13937 D54 -1.05633 0.00000 0.00035 0.00019 0.00055 -1.05578 D55 1.03800 0.00001 0.00014 0.00055 0.00070 1.03870 D56 -2.69497 0.00000 0.00020 -0.00026 -0.00006 -2.69503 D57 -1.03602 0.00000 0.00002 0.00036 0.00038 -1.03564 D58 1.04753 -0.00001 0.00035 0.00008 0.00042 1.04795 D59 -3.14132 0.00000 0.00014 0.00043 0.00057 -3.14076 D60 -0.67070 0.00000 0.00016 -0.00024 -0.00008 -0.67078 D61 0.98825 0.00000 -0.00002 0.00037 0.00036 0.98860 D62 3.07180 -0.00001 0.00031 0.00009 0.00040 3.07220 D63 -1.11706 0.00000 0.00010 0.00044 0.00055 -1.11651 D64 -0.32848 0.00000 0.00013 -0.00020 -0.00007 -0.32855 D65 0.29851 0.00000 -0.00011 -0.00093 -0.00104 0.29747 D66 -1.83337 0.00001 -0.00003 -0.00067 -0.00070 -1.83407 D67 2.41340 -0.00001 -0.00027 -0.00092 -0.00119 2.41220 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002052 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.280621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247463 2.594521 0.137824 2 1 0 -0.486091 2.871154 1.158888 3 1 0 0.468277 3.326044 -0.223445 4 6 0 -1.508754 2.691375 -0.745982 5 1 0 -2.267833 1.984978 -0.437645 6 1 0 -1.935455 3.687879 -0.699539 7 1 0 -1.255181 2.482602 -1.780063 8 6 0 0.419698 1.193757 0.117528 9 1 0 0.228278 0.719020 -0.840706 10 1 0 1.495433 1.325764 0.187869 11 6 0 0.008865 0.225110 1.251649 12 1 0 0.655678 -0.644052 1.175697 13 1 0 0.225409 0.689095 2.209801 14 6 0 -1.465173 -0.259338 1.238328 15 1 0 -1.498217 -1.283018 1.597372 16 1 0 -1.835662 -0.275303 0.219247 17 6 0 -2.401175 0.584128 2.129291 18 1 0 -3.416899 0.204902 2.087546 19 1 0 -2.069385 0.542398 3.161464 20 1 0 -2.415937 1.621686 1.823474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084455 0.000000 3 H 1.085322 1.740283 0.000000 4 C 1.543162 2.169491 2.141145 0.000000 5 H 2.187373 2.551241 3.054609 1.081790 0.000000 6 H 2.178515 2.494283 2.476998 1.085012 1.754689 7 H 2.169403 3.062663 2.470781 1.084992 1.753619 8 C 1.551662 2.172221 2.159924 2.589872 2.856059 9 H 2.168260 3.023306 2.689830 2.629912 2.827664 10 H 2.156371 2.693983 2.285903 3.429594 3.871434 11 C 2.630668 2.693535 3.464498 3.517976 3.336795 12 H 3.518693 3.696024 4.213595 4.416186 4.249893 13 H 2.854355 2.524288 3.596272 3.969018 3.860640 14 C 3.292178 3.280990 4.327814 3.556135 2.913779 15 H 4.327814 4.298117 5.331597 4.613808 3.925991 16 H 3.280990 3.550276 4.298117 3.136832 2.393147 17 C 3.556135 3.136832 4.613808 3.674793 2.927340 18 H 4.422332 4.069514 5.493341 4.225215 3.296303 19 H 4.083260 3.455465 5.064190 4.494502 3.882526 20 H 2.913779 2.393147 3.925991 2.927340 2.294902 6 7 8 9 10 6 H 0.000000 7 H 1.755847 0.000000 8 C 3.526328 2.840280 0.000000 9 H 3.676383 2.488627 1.086384 0.000000 10 H 4.258882 3.574480 1.086085 1.741202 0.000000 11 C 4.424735 3.985643 1.547026 2.161027 2.133764 12 H 5.384804 4.707851 2.133764 2.471137 2.358213 13 H 4.703860 4.618206 2.161027 3.050656 2.471137 14 C 4.422332 4.083260 2.630668 2.854355 3.518693 15 H 5.493341 5.064190 3.464498 3.596272 4.213595 16 H 4.069514 3.455465 2.693535 2.524288 3.696024 17 C 4.225215 4.494502 3.517976 3.969018 4.416186 18 H 4.700387 4.981901 4.424735 4.703860 5.384804 19 H 4.981901 5.370848 3.985643 4.618206 4.707851 20 H 3.296303 3.882526 3.336795 3.860640 4.249893 11 12 13 14 15 11 C 0.000000 12 H 1.086085 0.000000 13 H 1.086384 1.741202 0.000000 14 C 1.551662 2.156371 2.168260 0.000000 15 H 2.159924 2.285903 2.689830 1.085322 0.000000 16 H 2.172221 2.693983 3.023306 1.084455 1.740283 17 C 2.589872 3.429594 2.629912 1.543162 2.141145 18 H 3.526328 4.258882 3.676383 2.178515 2.476998 19 H 2.840280 3.574480 2.488627 2.169403 2.470781 20 H 2.856059 3.871434 2.827664 2.187373 3.054609 16 17 18 19 20 16 H 0.000000 17 C 2.169491 0.000000 18 H 2.494283 1.085012 0.000000 19 H 3.062663 1.084992 1.755847 0.000000 20 H 2.551241 1.081790 1.754689 1.753619 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250229 -1.626959 0.053423 2 1 0 1.224611 -1.285085 -0.277853 3 1 0 0.384970 -2.637855 0.424715 4 6 0 -0.724170 -1.688669 -1.141604 5 1 0 -0.902794 -0.708242 -1.562467 6 1 0 -0.330911 -2.326781 -1.926085 7 1 0 -1.677714 -2.096850 -0.823247 8 6 0 -0.250229 -0.731921 1.217941 9 1 0 -1.336522 -0.735073 1.231605 10 1 0 0.072145 -1.176897 2.154771 11 6 0 0.250229 0.731921 1.217941 12 1 0 -0.072145 1.176897 2.154771 13 1 0 1.336522 0.735073 1.231605 14 6 0 -0.250229 1.626959 0.053423 15 1 0 -0.384970 2.637855 0.424715 16 1 0 -1.224611 1.285085 -0.277853 17 6 0 0.724170 1.688669 -1.141604 18 1 0 0.330911 2.326781 -1.926085 19 1 0 1.677714 2.096850 -0.823247 20 1 0 0.902794 0.708242 -1.562467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843812 2.3299477 1.7659025 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of A symmetry. There are 41 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.1210133759 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=6631518. SCF Done: E(RHF) = -234.059747064 A.U. after 6 cycles Convg = 0.4724D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036775 -0.000001790 0.000022267 2 1 -0.000005936 0.000001319 -0.000006443 3 1 -0.000001469 -0.000000417 -0.000004887 4 6 -0.000025733 -0.000018366 0.000009404 5 1 -0.000017552 0.000003747 -0.000002369 6 1 0.000005967 -0.000004584 -0.000018034 7 1 0.000000135 0.000021270 -0.000001491 8 6 0.000009354 0.000020559 -0.000008993 9 1 0.000002703 -0.000003520 0.000005843 10 1 0.000002713 -0.000001921 -0.000000238 11 6 -0.000008364 -0.000020982 0.000008989 12 1 0.000003264 -0.000000637 0.000000219 13 1 0.000004381 0.000000489 -0.000005866 14 6 0.000026562 -0.000025314 -0.000022473 15 1 -0.000000685 0.000001339 0.000004894 16 1 -0.000005017 0.000003368 0.000006479 17 6 -0.000004532 0.000031318 -0.000009306 18 1 0.000007535 -0.000001194 0.000017990 19 1 -0.000015285 -0.000014787 0.000001540 20 1 -0.000014816 0.000010105 0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036775 RMS 0.000012733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034063 RMS 0.000006024 Search for a local minimum. Step number 40 out of a maximum of 120 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 33 34 35 36 37 38 39 40 DE= -1.29D-07 DEPred=-1.28D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.70D-03 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 0 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00067 0.00152 0.00288 0.00856 0.00930 Eigenvalues --- 0.01574 0.01911 0.03186 0.03324 0.04295 Eigenvalues --- 0.04529 0.04647 0.05174 0.05235 0.05381 Eigenvalues --- 0.06018 0.06429 0.06507 0.06975 0.07142 Eigenvalues --- 0.07712 0.08063 0.08523 0.08596 0.08664 Eigenvalues --- 0.08855 0.09210 0.10334 0.10771 0.12568 Eigenvalues --- 0.12692 0.14759 0.17107 0.17597 0.19051 Eigenvalues --- 0.26193 0.27333 0.27787 0.29611 0.30536 Eigenvalues --- 0.37063 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37335 0.37409 0.37605 Eigenvalues --- 0.38432 0.38606 0.43242 0.51357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.14336075D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07661 0.00472 -0.11995 0.01921 0.01940 Iteration 1 RMS(Cart)= 0.00013595 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 8.24D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04932 0.00000 -0.00001 -0.00001 -0.00001 2.04931 R2 2.05096 0.00000 -0.00001 0.00000 0.00000 2.05096 R3 2.91615 0.00003 0.00012 0.00003 0.00014 2.91630 R4 2.93222 0.00001 -0.00002 0.00002 0.00000 2.93221 R5 2.04429 0.00001 -0.00001 0.00003 0.00001 2.04430 R6 2.05038 -0.00001 -0.00002 0.00001 -0.00001 2.05036 R7 2.05034 0.00000 0.00000 0.00000 -0.00001 2.05033 R8 5.53187 0.00000 -0.00015 0.00036 0.00021 5.53208 R9 5.53187 0.00000 -0.00015 0.00036 0.00021 5.53208 R10 2.05297 0.00000 0.00000 -0.00001 -0.00001 2.05296 R11 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 R12 2.92346 0.00001 0.00000 0.00004 0.00004 2.92350 R13 2.05240 0.00000 0.00000 0.00000 0.00000 2.05241 R14 2.05297 0.00000 0.00000 -0.00001 -0.00001 2.05296 R15 2.93222 0.00001 -0.00002 0.00002 0.00000 2.93221 R16 2.05096 0.00000 -0.00001 0.00000 0.00000 2.05096 R17 2.04932 0.00000 -0.00001 -0.00001 -0.00001 2.04931 R18 2.91615 0.00003 0.00012 0.00003 0.00014 2.91630 R19 2.05038 -0.00001 -0.00002 0.00001 -0.00001 2.05036 R20 2.05034 0.00000 0.00000 0.00000 -0.00001 2.05033 R21 2.04429 0.00001 -0.00001 0.00003 0.00001 2.04430 A1 1.86146 0.00000 0.00002 0.00002 0.00004 1.86150 A2 1.92131 -0.00001 -0.00001 -0.00007 -0.00008 1.92123 A3 1.91475 0.00001 0.00001 0.00002 0.00004 1.91479 A4 1.88186 0.00000 -0.00004 -0.00003 -0.00007 1.88179 A5 1.89712 0.00000 0.00002 -0.00002 0.00001 1.89713 A6 1.98297 0.00000 -0.00001 0.00007 0.00007 1.98303 A7 1.94905 0.00000 0.00004 0.00008 0.00012 1.94916 A8 1.93324 0.00001 -0.00007 0.00003 -0.00005 1.93320 A9 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A10 1.29497 0.00000 -0.00008 0.00009 0.00002 1.29498 A11 1.88764 0.00000 0.00001 -0.00004 -0.00003 1.88761 A12 1.88598 0.00000 0.00003 0.00004 0.00007 1.88606 A13 0.78662 0.00000 0.00008 -0.00008 0.00000 0.78662 A14 1.88539 -0.00001 -0.00001 -0.00011 -0.00012 1.88527 A15 1.74788 0.00000 0.00002 0.00011 0.00013 1.74801 A16 2.56564 0.00001 0.00005 -0.00004 0.00001 2.56565 A17 2.20729 0.00000 -0.00011 -0.00003 -0.00015 2.20714 A18 1.90738 0.00000 -0.00001 0.00004 0.00003 1.90741 A19 1.89157 0.00000 -0.00001 0.00003 0.00002 1.89159 A20 2.02803 0.00000 -0.00001 0.00001 0.00001 2.02804 A21 1.85955 0.00000 0.00001 -0.00002 -0.00001 1.85954 A22 1.90309 -0.00001 0.00000 -0.00004 -0.00004 1.90305 A23 1.86675 0.00000 0.00001 -0.00002 -0.00001 1.86675 A24 1.86675 0.00000 0.00001 -0.00002 -0.00001 1.86675 A25 1.90309 -0.00001 0.00000 -0.00004 -0.00004 1.90305 A26 2.02803 0.00000 -0.00001 0.00001 0.00001 2.02804 A27 1.85955 0.00000 0.00001 -0.00002 -0.00001 1.85954 A28 1.89157 0.00000 -0.00001 0.00003 0.00002 1.89159 A29 1.90738 0.00000 -0.00001 0.00004 0.00003 1.90741 A30 1.89712 0.00000 0.00002 -0.00002 0.00001 1.89713 A31 1.91475 0.00001 0.00001 0.00002 0.00004 1.91479 A32 1.98297 0.00000 -0.00001 0.00007 0.00007 1.98303 A33 1.86146 0.00000 0.00002 0.00002 0.00004 1.86150 A34 1.88186 0.00000 -0.00004 -0.00003 -0.00007 1.88179 A35 1.92131 -0.00001 -0.00001 -0.00007 -0.00008 1.92123 A36 1.29497 0.00000 -0.00008 0.00009 0.00002 1.29498 A37 1.74788 0.00000 0.00002 0.00011 0.00013 1.74801 A38 2.56564 0.00001 0.00005 -0.00004 0.00001 2.56565 A39 0.78662 0.00000 0.00008 -0.00008 0.00000 0.78662 A40 1.93324 0.00001 -0.00007 0.00003 -0.00005 1.93320 A41 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A42 1.94905 0.00000 0.00004 0.00008 0.00012 1.94916 A43 1.88539 -0.00001 -0.00001 -0.00011 -0.00012 1.88527 A44 1.88764 0.00000 0.00001 -0.00004 -0.00003 1.88761 A45 1.88598 0.00000 0.00003 0.00004 0.00007 1.88606 A46 2.20729 0.00000 -0.00011 -0.00003 -0.00015 2.20714 D1 -1.11651 0.00000 0.00022 0.00003 0.00026 -1.11625 D2 0.98860 0.00000 0.00021 0.00005 0.00027 0.98887 D3 3.07220 -0.00001 0.00016 -0.00007 0.00009 3.07229 D4 -0.67078 0.00000 0.00020 -0.00009 0.00010 -0.67068 D5 -3.14076 0.00000 0.00022 0.00007 0.00029 -3.14046 D6 -1.03564 0.00001 0.00021 0.00009 0.00030 -1.03534 D7 1.04795 -0.00001 0.00016 -0.00003 0.00012 1.04808 D8 -2.69503 0.00000 0.00020 -0.00006 0.00014 -2.69489 D9 1.03870 0.00000 0.00023 0.00006 0.00029 1.03899 D10 -3.13937 0.00001 0.00022 0.00008 0.00030 -3.13907 D11 -1.05578 -0.00001 0.00016 -0.00004 0.00012 -1.05565 D12 1.48443 0.00000 0.00020 -0.00006 0.00014 1.48456 D13 2.67050 0.00000 0.00007 -0.00006 0.00001 2.67052 D14 -1.59278 0.00000 0.00007 -0.00004 0.00003 -1.59275 D15 0.50854 0.00000 0.00008 -0.00004 0.00004 0.50858 D16 -1.58339 0.00000 0.00012 -0.00003 0.00009 -1.58330 D17 0.43651 0.00000 0.00012 -0.00001 0.00011 0.43661 D18 2.53783 0.00001 0.00013 -0.00001 0.00011 2.53794 D19 0.51172 0.00000 0.00008 -0.00003 0.00004 0.51176 D20 2.53161 0.00000 0.00008 -0.00002 0.00006 2.53168 D21 -1.65025 0.00001 0.00009 -0.00002 0.00007 -1.65018 D22 0.29747 0.00000 -0.00014 -0.00019 -0.00033 0.29715 D23 -1.83407 -0.00001 -0.00008 -0.00025 -0.00032 -1.83439 D24 2.41220 0.00000 -0.00008 -0.00012 -0.00021 2.41199 D25 -0.32855 0.00000 -0.00002 -0.00007 -0.00010 -0.32865 D26 -1.47842 0.00001 -0.00002 0.00033 0.00030 -1.47811 D27 1.06165 0.00000 0.00008 0.00048 0.00056 1.06221 D28 2.90434 0.00000 0.00006 0.00032 0.00038 2.90472 D29 0.31234 0.00000 -0.00013 0.00045 0.00032 0.31267 D30 -1.47842 0.00001 -0.00002 0.00033 0.00030 -1.47811 D31 2.90434 0.00000 0.00006 0.00032 0.00038 2.90472 D32 0.31234 0.00000 -0.00013 0.00045 0.00032 0.31267 D33 1.06165 0.00000 0.00008 0.00048 0.00056 1.06221 D34 -3.00843 0.00000 -0.00034 0.00009 -0.00025 -3.00868 D35 -1.00402 0.00000 -0.00032 0.00004 -0.00028 -1.00430 D36 1.16016 0.00000 -0.00034 0.00006 -0.00028 1.15989 D37 1.11057 0.00000 -0.00032 0.00006 -0.00026 1.11031 D38 3.11498 0.00000 -0.00030 0.00001 -0.00029 3.11469 D39 -1.00402 0.00000 -0.00032 0.00004 -0.00028 -1.00430 D40 -0.89384 0.00000 -0.00034 0.00011 -0.00023 -0.89407 D41 1.11057 0.00000 -0.00032 0.00006 -0.00026 1.11031 D42 -3.00843 0.00000 -0.00034 0.00009 -0.00025 -3.00868 D43 2.53783 0.00001 0.00013 -0.00001 0.00011 2.53794 D44 0.50854 0.00000 0.00008 -0.00004 0.00004 0.50858 D45 -1.65025 0.00001 0.00009 -0.00002 0.00007 -1.65018 D46 0.43651 0.00000 0.00012 -0.00001 0.00011 0.43661 D47 -1.59278 0.00000 0.00007 -0.00004 0.00003 -1.59275 D48 2.53161 0.00000 0.00008 -0.00002 0.00006 2.53168 D49 -1.58339 0.00000 0.00012 -0.00003 0.00009 -1.58330 D50 2.67050 0.00000 0.00007 -0.00006 0.00001 2.67052 D51 0.51172 0.00000 0.00008 -0.00003 0.00004 0.51176 D52 1.48443 0.00000 0.00020 -0.00006 0.00014 1.48456 D53 -3.13937 0.00001 0.00022 0.00008 0.00030 -3.13907 D54 -1.05578 -0.00001 0.00016 -0.00004 0.00012 -1.05565 D55 1.03870 0.00000 0.00023 0.00006 0.00029 1.03899 D56 -2.69503 0.00000 0.00020 -0.00006 0.00014 -2.69489 D57 -1.03564 0.00001 0.00021 0.00009 0.00030 -1.03534 D58 1.04795 -0.00001 0.00016 -0.00003 0.00012 1.04808 D59 -3.14076 0.00000 0.00022 0.00007 0.00029 -3.14046 D60 -0.67078 0.00000 0.00020 -0.00009 0.00010 -0.67068 D61 0.98860 0.00000 0.00021 0.00005 0.00027 0.98887 D62 3.07220 -0.00001 0.00016 -0.00007 0.00009 3.07229 D63 -1.11651 0.00000 0.00022 0.00003 0.00026 -1.11625 D64 -0.32855 0.00000 -0.00002 -0.00007 -0.00010 -0.32865 D65 0.29747 0.00000 -0.00014 -0.00019 -0.00033 0.29715 D66 -1.83407 -0.00001 -0.00008 -0.00025 -0.00032 -1.83439 D67 2.41220 0.00000 -0.00008 -0.00012 -0.00021 2.41199 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.095438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0845 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0853 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5432 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5517 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R6 R(4,6) 1.085 -DE/DX = 0.0 ! ! R7 R(4,7) 1.085 -DE/DX = 0.0 ! ! R8 R(4,20) 2.9273 -DE/DX = 0.0 ! ! R9 R(5,17) 2.9273 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0864 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0861 -DE/DX = 0.0 ! ! R12 R(8,11) 1.547 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0861 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0864 -DE/DX = 0.0 ! ! R15 R(11,14) 1.5517 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(14,17) 1.5432 -DE/DX = 0.0 ! ! R19 R(17,18) 1.085 -DE/DX = 0.0 ! ! R20 R(17,19) 1.085 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0832 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.7069 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8225 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.697 -DE/DX = 0.0 ! ! A6 A(4,1,8) 113.6155 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.6721 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.7667 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.0446 -DE/DX = 0.0 ! ! A10 A(1,4,20) 74.1961 -DE/DX = 0.0 ! ! A11 A(5,4,6) 108.1539 -DE/DX = 0.0 ! ! A12 A(5,4,7) 108.0589 -DE/DX = 0.0 ! ! A13 A(5,4,20) 45.0699 -DE/DX = 0.0 ! ! A14 A(6,4,7) 108.0249 -DE/DX = 0.0 ! ! A15 A(6,4,20) 100.1462 -DE/DX = 0.0 ! ! A16 A(7,4,20) 147.0001 -DE/DX = 0.0 ! ! A17 A(4,5,17) 126.4683 -DE/DX = 0.0 ! ! A18 A(1,8,9) 109.2851 -DE/DX = 0.0 ! ! A19 A(1,8,10) 108.3788 -DE/DX = 0.0 ! ! A20 A(1,8,11) 116.1978 -DE/DX = 0.0 ! ! A21 A(9,8,10) 106.5444 -DE/DX = 0.0 ! ! A22 A(9,8,11) 109.0393 -DE/DX = 0.0 ! ! A23 A(10,8,11) 106.9571 -DE/DX = 0.0 ! ! A24 A(8,11,12) 106.9571 -DE/DX = 0.0 ! ! A25 A(8,11,13) 109.0393 -DE/DX = 0.0 ! ! A26 A(8,11,14) 116.1978 -DE/DX = 0.0 ! ! A27 A(12,11,13) 106.5444 -DE/DX = 0.0 ! ! A28 A(12,11,14) 108.3788 -DE/DX = 0.0 ! ! A29 A(13,11,14) 109.2851 -DE/DX = 0.0 ! ! A30 A(11,14,15) 108.697 -DE/DX = 0.0 ! ! A31 A(11,14,16) 109.7069 -DE/DX = 0.0 ! ! A32 A(11,14,17) 113.6155 -DE/DX = 0.0 ! ! A33 A(15,14,16) 106.6538 -DE/DX = 0.0 ! ! A34 A(15,14,17) 107.8225 -DE/DX = 0.0 ! ! A35 A(16,14,17) 110.0832 -DE/DX = 0.0 ! ! A36 A(5,17,14) 74.1961 -DE/DX = 0.0 ! ! A37 A(5,17,18) 100.1462 -DE/DX = 0.0 ! ! A38 A(5,17,19) 147.0001 -DE/DX = 0.0 ! ! A39 A(5,17,20) 45.0699 -DE/DX = 0.0 ! ! A40 A(14,17,18) 110.7667 -DE/DX = 0.0 ! ! A41 A(14,17,19) 110.0446 -DE/DX = 0.0 ! ! A42 A(14,17,20) 111.6721 -DE/DX = 0.0 ! ! A43 A(18,17,19) 108.0249 -DE/DX = 0.0 ! ! A44 A(18,17,20) 108.1539 -DE/DX = 0.0 ! ! A45 A(19,17,20) 108.0589 -DE/DX = 0.0 ! ! A46 A(4,20,17) 126.4683 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -63.9713 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 56.6428 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 176.0241 -DE/DX = 0.0 ! ! D4 D(2,1,4,20) -38.4329 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -179.9521 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -59.338 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 60.0433 -DE/DX = 0.0 ! ! D8 D(3,1,4,20) -154.4137 -DE/DX = 0.0 ! ! D9 D(8,1,4,5) 59.5131 -DE/DX = 0.0 ! ! D10 D(8,1,4,6) -179.8729 -DE/DX = 0.0 ! ! D11 D(8,1,4,7) -60.4916 -DE/DX = 0.0 ! ! D12 D(8,1,4,20) 85.0515 -DE/DX = 0.0 ! ! D13 D(2,1,8,9) 153.0087 -DE/DX = 0.0 ! ! D14 D(2,1,8,10) -91.2598 -DE/DX = 0.0 ! ! D15 D(2,1,8,11) 29.1371 -DE/DX = 0.0 ! ! D16 D(3,1,8,9) -90.7216 -DE/DX = 0.0 ! ! D17 D(3,1,8,10) 25.01 -DE/DX = 0.0 ! ! D18 D(3,1,8,11) 145.4068 -DE/DX = 0.0 ! ! D19 D(4,1,8,9) 29.3193 -DE/DX = 0.0 ! ! D20 D(4,1,8,10) 145.0508 -DE/DX = 0.0 ! ! D21 D(4,1,8,11) -94.5523 -DE/DX = 0.0 ! ! D22 D(1,4,5,17) 17.044 -DE/DX = 0.0 ! ! D23 D(6,4,5,17) -105.0844 -DE/DX = 0.0 ! ! D24 D(7,4,5,17) 138.2089 -DE/DX = 0.0 ! ! D25 D(20,4,5,17) -18.8247 -DE/DX = 0.0 ! ! D26 D(1,4,20,17) -84.707 -DE/DX = 0.0 ! ! D27 D(5,4,20,17) 60.828 -DE/DX = 0.0 ! ! D28 D(6,4,20,17) 166.4066 -DE/DX = 0.0 ! ! D29 D(7,4,20,17) 17.8959 -DE/DX = 0.0 ! ! D30 D(4,5,17,14) -84.707 -DE/DX = 0.0 ! ! D31 D(4,5,17,18) 166.4066 -DE/DX = 0.0 ! ! D32 D(4,5,17,19) 17.8959 -DE/DX = 0.0 ! ! D33 D(4,5,17,20) 60.828 -DE/DX = 0.0 ! ! D34 D(1,8,11,12) -172.3705 -DE/DX = 0.0 ! ! D35 D(1,8,11,13) -57.5262 -DE/DX = 0.0 ! ! D36 D(1,8,11,14) 66.4723 -DE/DX = 0.0 ! ! D37 D(9,8,11,12) 63.631 -DE/DX = 0.0 ! ! D38 D(9,8,11,13) 178.4752 -DE/DX = 0.0 ! ! D39 D(9,8,11,14) -57.5262 -DE/DX = 0.0 ! ! D40 D(10,8,11,12) -51.2133 -DE/DX = 0.0 ! ! D41 D(10,8,11,13) 63.631 -DE/DX = 0.0 ! ! D42 D(10,8,11,14) -172.3705 -DE/DX = 0.0 ! ! D43 D(8,11,14,15) 145.4068 -DE/DX = 0.0 ! ! D44 D(8,11,14,16) 29.1371 -DE/DX = 0.0 ! ! D45 D(8,11,14,17) -94.5523 -DE/DX = 0.0 ! ! D46 D(12,11,14,15) 25.01 -DE/DX = 0.0 ! ! D47 D(12,11,14,16) -91.2598 -DE/DX = 0.0 ! ! D48 D(12,11,14,17) 145.0508 -DE/DX = 0.0 ! ! D49 D(13,11,14,15) -90.7216 -DE/DX = 0.0 ! ! D50 D(13,11,14,16) 153.0087 -DE/DX = 0.0 ! ! D51 D(13,11,14,17) 29.3193 -DE/DX = 0.0 ! ! D52 D(11,14,17,5) 85.0515 -DE/DX = 0.0 ! ! D53 D(11,14,17,18) -179.8729 -DE/DX = 0.0 ! ! D54 D(11,14,17,19) -60.4916 -DE/DX = 0.0 ! ! D55 D(11,14,17,20) 59.5131 -DE/DX = 0.0 ! ! D56 D(15,14,17,5) -154.4137 -DE/DX = 0.0 ! ! D57 D(15,14,17,18) -59.338 -DE/DX = 0.0 ! ! D58 D(15,14,17,19) 60.0433 -DE/DX = 0.0 ! ! D59 D(15,14,17,20) -179.9521 -DE/DX = 0.0 ! ! D60 D(16,14,17,5) -38.4329 -DE/DX = 0.0 ! ! D61 D(16,14,17,18) 56.6428 -DE/DX = 0.0 ! ! D62 D(16,14,17,19) 176.0241 -DE/DX = 0.0 ! ! D63 D(16,14,17,20) -63.9713 -DE/DX = 0.0 ! ! D64 D(5,17,20,4) -18.8247 -DE/DX = 0.0 ! ! D65 D(14,17,20,4) 17.044 -DE/DX = 0.0 ! ! D66 D(18,17,20,4) -105.0844 -DE/DX = 0.0 ! ! D67 D(19,17,20,4) 138.2089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247463 2.594521 0.137824 2 1 0 -0.486091 2.871154 1.158888 3 1 0 0.468277 3.326044 -0.223445 4 6 0 -1.508754 2.691375 -0.745982 5 1 0 -2.267833 1.984978 -0.437645 6 1 0 -1.935455 3.687879 -0.699539 7 1 0 -1.255181 2.482602 -1.780063 8 6 0 0.419698 1.193757 0.117528 9 1 0 0.228278 0.719020 -0.840706 10 1 0 1.495433 1.325764 0.187869 11 6 0 0.008865 0.225110 1.251649 12 1 0 0.655678 -0.644052 1.175697 13 1 0 0.225409 0.689095 2.209801 14 6 0 -1.465173 -0.259338 1.238328 15 1 0 -1.498217 -1.283018 1.597372 16 1 0 -1.835662 -0.275303 0.219247 17 6 0 -2.401175 0.584128 2.129291 18 1 0 -3.416899 0.204902 2.087546 19 1 0 -2.069385 0.542398 3.161464 20 1 0 -2.415937 1.621686 1.823474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084455 0.000000 3 H 1.085322 1.740283 0.000000 4 C 1.543162 2.169491 2.141145 0.000000 5 H 2.187373 2.551241 3.054609 1.081790 0.000000 6 H 2.178515 2.494283 2.476998 1.085012 1.754689 7 H 2.169403 3.062663 2.470781 1.084992 1.753619 8 C 1.551662 2.172221 2.159924 2.589872 2.856059 9 H 2.168260 3.023306 2.689830 2.629912 2.827664 10 H 2.156371 2.693983 2.285903 3.429594 3.871434 11 C 2.630668 2.693535 3.464498 3.517976 3.336795 12 H 3.518693 3.696024 4.213595 4.416186 4.249893 13 H 2.854355 2.524288 3.596272 3.969018 3.860640 14 C 3.292178 3.280990 4.327814 3.556135 2.913779 15 H 4.327814 4.298117 5.331597 4.613808 3.925991 16 H 3.280990 3.550276 4.298117 3.136832 2.393147 17 C 3.556135 3.136832 4.613808 3.674793 2.927340 18 H 4.422332 4.069514 5.493341 4.225215 3.296303 19 H 4.083260 3.455465 5.064190 4.494502 3.882526 20 H 2.913779 2.393147 3.925991 2.927340 2.294902 6 7 8 9 10 6 H 0.000000 7 H 1.755847 0.000000 8 C 3.526328 2.840280 0.000000 9 H 3.676383 2.488627 1.086384 0.000000 10 H 4.258882 3.574480 1.086085 1.741202 0.000000 11 C 4.424735 3.985643 1.547026 2.161027 2.133764 12 H 5.384804 4.707851 2.133764 2.471137 2.358213 13 H 4.703860 4.618206 2.161027 3.050656 2.471137 14 C 4.422332 4.083260 2.630668 2.854355 3.518693 15 H 5.493341 5.064190 3.464498 3.596272 4.213595 16 H 4.069514 3.455465 2.693535 2.524288 3.696024 17 C 4.225215 4.494502 3.517976 3.969018 4.416186 18 H 4.700387 4.981901 4.424735 4.703860 5.384804 19 H 4.981901 5.370848 3.985643 4.618206 4.707851 20 H 3.296303 3.882526 3.336795 3.860640 4.249893 11 12 13 14 15 11 C 0.000000 12 H 1.086085 0.000000 13 H 1.086384 1.741202 0.000000 14 C 1.551662 2.156371 2.168260 0.000000 15 H 2.159924 2.285903 2.689830 1.085322 0.000000 16 H 2.172221 2.693983 3.023306 1.084455 1.740283 17 C 2.589872 3.429594 2.629912 1.543162 2.141145 18 H 3.526328 4.258882 3.676383 2.178515 2.476998 19 H 2.840280 3.574480 2.488627 2.169403 2.470781 20 H 2.856059 3.871434 2.827664 2.187373 3.054609 16 17 18 19 20 16 H 0.000000 17 C 2.169491 0.000000 18 H 2.494283 1.085012 0.000000 19 H 3.062663 1.084992 1.755847 0.000000 20 H 2.551241 1.081790 1.754689 1.753619 0.000000 Stoichiometry C6H14 Framework group C2[X(C6H14)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250229 -1.626959 0.053423 2 1 0 1.224611 -1.285085 -0.277853 3 1 0 0.384970 -2.637855 0.424715 4 6 0 -0.724170 -1.688669 -1.141604 5 1 0 -0.902794 -0.708242 -1.562467 6 1 0 -0.330911 -2.326781 -1.926085 7 1 0 -1.677714 -2.096850 -0.823247 8 6 0 -0.250229 -0.731921 1.217941 9 1 0 -1.336522 -0.735073 1.231605 10 1 0 0.072145 -1.176897 2.154771 11 6 0 0.250229 0.731921 1.217941 12 1 0 -0.072145 1.176897 2.154771 13 1 0 1.336522 0.735073 1.231605 14 6 0 -0.250229 1.626959 0.053423 15 1 0 -0.384970 2.637855 0.424715 16 1 0 -1.224611 1.285085 -0.277853 17 6 0 0.724170 1.688669 -1.141604 18 1 0 0.330911 2.326781 -1.926085 19 1 0 1.677714 2.096850 -0.823247 20 1 0 0.902794 0.708242 -1.562467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843812 2.3299477 1.7659025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.15694 -11.15693 -11.15582 -11.15552 -11.14798 Alpha occ. eigenvalues -- -11.14791 -1.08196 -1.02906 -0.96540 -0.88163 Alpha occ. eigenvalues -- -0.81359 -0.77235 -0.64217 -0.60501 -0.60271 Alpha occ. eigenvalues -- -0.58021 -0.56508 -0.54002 -0.51440 -0.48701 Alpha occ. eigenvalues -- -0.48562 -0.47490 -0.45372 -0.43369 -0.43200 Alpha virt. eigenvalues -- 0.24915 0.29205 0.29300 0.29799 0.31850 Alpha virt. eigenvalues -- 0.32916 0.33675 0.35207 0.35761 0.37471 Alpha virt. eigenvalues -- 0.38175 0.39271 0.41330 0.42295 0.42565 Alpha virt. eigenvalues -- 0.44366 0.46539 0.49189 0.51710 0.84749 Alpha virt. eigenvalues -- 0.89005 0.93330 0.96729 0.99469 1.00425 Alpha virt. eigenvalues -- 1.02596 1.03935 1.07391 1.08680 1.11087 Alpha virt. eigenvalues -- 1.11732 1.14358 1.15522 1.24297 1.24698 Alpha virt. eigenvalues -- 1.26332 1.33950 1.35589 1.37419 1.37420 Alpha virt. eigenvalues -- 1.38834 1.39954 1.41947 1.44405 1.44796 Alpha virt. eigenvalues -- 1.45143 1.46965 1.48508 1.48762 1.56273 Alpha virt. eigenvalues -- 1.58844 1.89535 1.97209 2.16189 2.42508 Alpha virt. eigenvalues -- 2.55638 2.60472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450268 0.385830 0.390402 0.250085 -0.043609 -0.041146 2 H 0.385830 0.519592 -0.028016 -0.042693 -0.001895 -0.001294 3 H 0.390402 -0.028016 0.520965 -0.046739 0.003095 -0.001575 4 C 0.250085 -0.042693 -0.046739 5.369546 0.375892 0.378630 5 H -0.043609 -0.001895 0.003095 0.375892 0.511206 -0.026179 6 H -0.041146 -0.001294 -0.001575 0.378630 -0.026179 0.517835 7 H -0.045227 0.003056 -0.002118 0.377374 -0.027462 -0.026486 8 C 0.238698 -0.044097 -0.043769 -0.071557 -0.000703 0.003289 9 H -0.046091 0.002988 0.000920 -0.004614 0.000267 0.000074 10 H -0.043929 0.001023 -0.004282 0.003122 -0.000035 -0.000060 11 C -0.065904 -0.003959 0.002888 0.002996 0.000411 -0.000083 12 H 0.003337 0.000047 -0.000060 -0.000091 -0.000007 0.000001 13 H -0.002172 0.002487 -0.000021 0.000010 0.000016 0.000002 14 C 0.001933 -0.000124 -0.000072 -0.000386 -0.001298 0.000023 15 H -0.000072 -0.000008 0.000001 0.000018 0.000042 0.000000 16 H -0.000124 0.000106 -0.000008 0.000262 0.000835 0.000010 17 C -0.000386 0.000262 0.000018 -0.001546 -0.000250 0.000020 18 H 0.000023 0.000010 0.000000 0.000020 -0.000001 -0.000001 19 H -0.000017 0.000015 0.000000 0.000034 0.000025 0.000000 20 H -0.001298 0.000835 0.000042 -0.000250 0.000689 -0.000001 7 8 9 10 11 12 1 C -0.045227 0.238698 -0.046091 -0.043929 -0.065904 0.003337 2 H 0.003056 -0.044097 0.002988 0.001023 -0.003959 0.000047 3 H -0.002118 -0.043769 0.000920 -0.004282 0.002888 -0.000060 4 C 0.377374 -0.071557 -0.004614 0.003122 0.002996 -0.000091 5 H -0.027462 -0.000703 0.000267 -0.000035 0.000411 -0.000007 6 H -0.026486 0.003289 0.000074 -0.000060 -0.000083 0.000001 7 H 0.523345 -0.001505 0.002577 -0.000019 0.000019 0.000001 8 C -0.001505 5.445064 0.385761 0.391476 0.256492 -0.046854 9 H 0.002577 0.385761 0.526853 -0.027172 -0.045373 -0.001141 10 H -0.000019 0.391476 -0.027172 0.520852 -0.046854 -0.002366 11 C 0.000019 0.256492 -0.045373 -0.046854 5.445064 0.391476 12 H 0.000001 -0.046854 -0.001141 -0.002366 0.391476 0.520852 13 H 0.000002 -0.045373 0.003234 -0.001141 0.385761 -0.027172 14 C -0.000017 -0.065904 -0.002172 0.003337 0.238698 -0.043929 15 H 0.000000 0.002888 -0.000021 -0.000060 -0.043769 -0.004282 16 H 0.000015 -0.003959 0.002487 0.000047 -0.044097 0.001023 17 C 0.000034 0.002996 0.000010 -0.000091 -0.071557 0.003122 18 H 0.000000 -0.000083 0.000002 0.000001 0.003289 -0.000060 19 H 0.000000 0.000019 0.000002 0.000001 -0.001505 -0.000019 20 H 0.000025 0.000411 0.000016 -0.000007 -0.000703 -0.000035 13 14 15 16 17 18 1 C -0.002172 0.001933 -0.000072 -0.000124 -0.000386 0.000023 2 H 0.002487 -0.000124 -0.000008 0.000106 0.000262 0.000010 3 H -0.000021 -0.000072 0.000001 -0.000008 0.000018 0.000000 4 C 0.000010 -0.000386 0.000018 0.000262 -0.001546 0.000020 5 H 0.000016 -0.001298 0.000042 0.000835 -0.000250 -0.000001 6 H 0.000002 0.000023 0.000000 0.000010 0.000020 -0.000001 7 H 0.000002 -0.000017 0.000000 0.000015 0.000034 0.000000 8 C -0.045373 -0.065904 0.002888 -0.003959 0.002996 -0.000083 9 H 0.003234 -0.002172 -0.000021 0.002487 0.000010 0.000002 10 H -0.001141 0.003337 -0.000060 0.000047 -0.000091 0.000001 11 C 0.385761 0.238698 -0.043769 -0.044097 -0.071557 0.003289 12 H -0.027172 -0.043929 -0.004282 0.001023 0.003122 -0.000060 13 H 0.526853 -0.046091 0.000920 0.002988 -0.004614 0.000074 14 C -0.046091 5.450268 0.390402 0.385830 0.250085 -0.041146 15 H 0.000920 0.390402 0.520965 -0.028016 -0.046739 -0.001575 16 H 0.002988 0.385830 -0.028016 0.519592 -0.042693 -0.001294 17 C -0.004614 0.250085 -0.046739 -0.042693 5.369546 0.378630 18 H 0.000074 -0.041146 -0.001575 -0.001294 0.378630 0.517835 19 H 0.002577 -0.045227 -0.002118 0.003056 0.377374 -0.026486 20 H 0.000267 -0.043609 0.003095 -0.001895 0.375892 -0.026179 19 20 1 C -0.000017 -0.001298 2 H 0.000015 0.000835 3 H 0.000000 0.000042 4 C 0.000034 -0.000250 5 H 0.000025 0.000689 6 H 0.000000 -0.000001 7 H 0.000000 0.000025 8 C 0.000019 0.000411 9 H 0.000002 0.000016 10 H 0.000001 -0.000007 11 C -0.001505 -0.000703 12 H -0.000019 -0.000035 13 H 0.002577 0.000267 14 C -0.045227 -0.043609 15 H -0.002118 0.003095 16 H 0.003056 -0.001895 17 C 0.377374 0.375892 18 H -0.026486 -0.026179 19 H 0.523345 -0.027462 20 H -0.027462 0.511206 Mulliken atomic charges: 1 1 C -0.430602 2 H 0.205835 3 H 0.208330 4 C -0.590115 5 H 0.208961 6 H 0.196942 7 H 0.196388 8 C -0.403289 9 H 0.201393 10 H 0.206157 11 C -0.403289 12 H 0.206157 13 H 0.201393 14 C -0.430602 15 H 0.208330 16 H 0.205835 17 C -0.590115 18 H 0.196942 19 H 0.196388 20 H 0.208961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016437 4 C 0.012176 8 C 0.004261 11 C 0.004261 14 C -0.016437 17 C 0.012176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 795.2262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0973 Tot= 0.0973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2945 YY= -42.2662 ZZ= -42.5313 XY= -0.1155 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0695 YY= 0.0978 ZZ= -0.1673 XY= -0.1155 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8180 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3481 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4410 XYZ= 0.6350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.7392 YYYY= -611.4973 ZZZZ= -339.1160 XXXY= -43.7687 XXXZ= 0.0000 YYYX= -48.6472 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.3535 XXZZ= -84.3796 YYZZ= -156.3324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.7217 N-N= 2.561210133759D+02 E-N=-1.055496590788D+03 KE= 2.336983379629D+02 Symmetry A KE= 1.179024655522D+02 Symmetry B KE= 1.157958724106D+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,-0.2474630385,2.594 5206358,0.1378236405|H,-0.4860908081,2.8711541937,1.1588880941|H,0.468 2765403,3.3260440833,-0.2234447131|C,-1.5087544326,2.6913748963,-0.745 9824726|H,-2.267833243,1.9849782987,-0.4376447884|H,-1.9354553994,3.68 7878834,-0.6995388731|H,-1.2551811985,2.4826015879,-1.7800625483|C,0.4 19697731,1.1937569333,0.1175283118|H,0.2282782526,0.7190200236,-0.8407 061883|H,1.4954330301,1.3257636589,0.1878689472|C,0.0088645401,0.22511 04028,1.2516485643|H,0.6556779645,-0.6440522864,1.1756970795|H,0.22540 85615,0.6890953921,2.2098012264|C,-1.4651728463,-0.2593384413,1.238327 7498|H,-1.4982171355,-1.2830178651,1.5973723634|H,-1.8356620537,-0.275 3034875,0.2192473699|C,-2.4011745378,0.5841276964,2.1292910948|H,-3.41 68990811,0.204902418,2.0875459008|H,-2.0693853797,0.5423981468,3.16146 44725|H,-2.4159372692,1.6216858453,1.8234740408||Version=EM64W-G09RevC .01|State=1-A|HF=-234.0597471|RMSD=4.724e-009|RMSF=1.273e-005|Dipole=0 .0351915,-0.01506,-0.0001146|Quadrupole=-0.0834114,0.0986725,-0.015261 1,0.0955588,0.015462,0.0353005|PG=C02 [X(C6H14)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:07:42 2012.