Entering Link 1 = C:\G09W\l1.exe PID= 3864. 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 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\CHAIR631g.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- Chair631g --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97616 -1.20672 0.25669 H 1.29967 -2.12637 -0.19867 H 0.82219 -1.2786 1.31741 C 1.41224 -0.00064 -0.27756 C 0.97742 1.2058 0.25687 H 1.80474 -0.00074 -1.27926 H 1.30149 2.12526 -0.19847 H 0.82271 1.27787 1.31745 C -0.97616 1.20663 -0.25686 H -1.2997 2.12641 0.19821 H -0.82169 1.27828 -1.31748 C -1.41227 0.00068 0.27759 C -0.97732 -1.20577 -0.25669 H -1.80447 0.00091 1.27941 H -1.30174 -2.12516 0.19855 H -0.82363 -1.27767 -1.31741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0198 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4568 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4567 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3919 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.02 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4569 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3918 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4566 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3915 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0035 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 87.0902 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.5484 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8669 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 82.2674 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 122.6788 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 101.8543 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3338 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 90.5078 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5916 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.5094 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1942 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1922 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 119.0117 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.8899 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 101.8418 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 127.3209 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 90.4888 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8194 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 87.0677 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 85.532 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 82.2386 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 122.6501 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 43.5942 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 101.8522 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.6003 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 87.0813 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 82.2529 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.3357 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 85.5438 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 122.6705 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 90.5002 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8164 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.007 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.8731 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.5022 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1949 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1912 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 101.8557 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 43.595 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 127.3358 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 87.0923 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 82.2779 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 90.5094 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 85.5487 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 122.6937 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 119.0061 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.8585 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8114 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7793 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0516 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8334 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4389 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4562 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2715 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 67.3014 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -92.4263 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 92.5884 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -67.1393 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.9603 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.7555 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 35.7892 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) -68.4603 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) -67.3149 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) -92.5943 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -18.0274 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -164.4827 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 91.2678 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 92.4132 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) 67.1338 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 54.9791 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) -68.4617 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) 91.2425 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -67.3131 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 92.391 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -92.6015 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 67.1026 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.7828 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -18.0787 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 35.8076 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -164.4882 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) 68.4529 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) 67.2957 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) 92.5892 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.7813 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -35.8484 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) -91.252 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) -92.4092 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) -67.1156 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.0764 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.4467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976164 -1.206721 0.256688 2 1 0 1.299674 -2.126375 -0.198673 3 1 0 0.822186 -1.278602 1.317406 4 6 0 1.412240 -0.000639 -0.277562 5 6 0 0.977418 1.205795 0.256874 6 1 0 1.804739 -0.000744 -1.279263 7 1 0 1.301487 2.125257 -0.198472 8 1 0 0.822709 1.277866 1.317445 9 6 0 -0.976161 1.206627 -0.256862 10 1 0 -1.299703 2.126405 0.198209 11 1 0 -0.821689 1.278277 -1.317477 12 6 0 -1.412266 0.000684 0.277594 13 6 0 -0.977322 -1.205773 -0.256686 14 1 0 -1.804471 0.000914 1.279409 15 1 0 -1.301743 -2.125163 0.198553 16 1 0 -0.823630 -1.277666 -1.317408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074243 1.801446 0.000000 4 C 1.389323 2.130176 2.127270 0.000000 5 C 2.412516 3.378569 2.705745 1.389307 0.000000 6 H 2.121335 2.437432 3.056308 1.075853 2.121300 7 H 3.378621 4.251632 3.756843 2.130248 1.075998 8 H 2.705906 3.756989 2.556468 2.127480 1.074216 9 C 3.146356 4.036299 3.448004 2.676262 2.019999 10 H 4.036424 5.000041 4.165224 3.479268 2.456877 11 H 3.447533 4.164560 4.022756 2.776236 2.391782 12 C 2.676352 3.479343 2.776789 2.878547 2.676436 13 C 2.019817 2.456743 2.391924 2.676339 3.146492 14 H 3.199417 4.042994 2.921974 3.573708 3.199410 15 H 2.456782 2.631570 2.545500 3.479367 4.036491 16 H 2.392085 2.545642 3.106599 2.776903 3.448147 6 7 8 9 10 6 H 0.000000 7 H 2.437468 0.000000 8 H 3.056488 1.801473 0.000000 9 C 3.199446 2.456618 2.391537 0.000000 10 H 4.042925 2.631263 2.545062 1.075993 0.000000 11 H 2.921554 2.545078 3.105939 1.074197 1.801422 12 C 3.573923 3.479210 2.776256 1.389291 2.130179 13 C 3.199628 4.036350 3.447675 2.412400 3.378501 14 H 4.424161 4.042764 2.921323 2.121313 2.437518 15 H 4.043183 5.000051 4.164832 3.378495 4.251569 16 H 2.922381 4.165096 4.022888 2.705501 3.756520 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 C 2.705551 1.389306 0.000000 14 H 3.056360 1.075852 2.121287 0.000000 15 H 3.756621 2.130185 1.075997 2.437455 0.000000 16 H 2.555944 2.127135 1.074207 3.056186 1.801383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976162 1.206723 0.256688 2 1 0 -1.299670 2.126378 -0.198673 3 1 0 -0.822184 1.278604 1.317406 4 6 0 -1.412240 0.000642 -0.277562 5 6 0 -0.977420 -1.205793 0.256874 6 1 0 -1.804739 0.000748 -1.279263 7 1 0 -1.301491 -2.125254 -0.198472 8 1 0 -0.822711 -1.277864 1.317445 9 6 0 0.976159 -1.206629 -0.256862 10 1 0 1.299699 -2.126407 0.198209 11 1 0 0.821687 -1.278278 -1.317477 12 6 0 1.412266 -0.000686 0.277594 13 6 0 0.977324 1.205771 -0.256686 14 1 0 1.804471 -0.000917 1.279409 15 1 0 1.301747 2.125161 0.198553 16 1 0 0.823632 1.277665 -1.317408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904734 4.0351980 2.4720847 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7722101307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554465585 A.U. after 13 cycles Convg = 0.5310D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.67D-02 5.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.34D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 194 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16427 Alpha occ. eigenvalues -- -10.16425 -0.80949 -0.75408 -0.69871 -0.63356 Alpha occ. eigenvalues -- -0.55683 -0.54559 -0.47460 -0.45424 -0.43564 Alpha occ. eigenvalues -- -0.40535 -0.37429 -0.36279 -0.35924 -0.35144 Alpha occ. eigenvalues -- -0.33792 -0.25152 -0.19855 Alpha virt. eigenvalues -- 0.00311 0.05053 0.11104 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14423 0.15288 0.15851 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22947 0.31508 0.32009 Alpha virt. eigenvalues -- 0.36210 0.36527 0.50416 0.50721 0.51347 Alpha virt. eigenvalues -- 0.52543 0.57459 0.57529 0.60769 0.63214 Alpha virt. eigenvalues -- 0.63409 0.65704 0.67292 0.73343 0.75335 Alpha virt. eigenvalues -- 0.80034 0.81747 0.82570 0.85338 0.87111 Alpha virt. eigenvalues -- 0.87619 0.88493 0.91306 0.95034 0.95384 Alpha virt. eigenvalues -- 0.96029 0.97168 0.99108 1.07666 1.17195 Alpha virt. eigenvalues -- 1.18950 1.22728 1.23602 1.37999 1.39780 Alpha virt. eigenvalues -- 1.41946 1.54313 1.56250 1.56299 1.73325 Alpha virt. eigenvalues -- 1.74438 1.74760 1.79735 1.81809 1.90179 Alpha virt. eigenvalues -- 1.99372 2.02579 2.04850 2.07413 2.08757 Alpha virt. eigenvalues -- 2.10250 2.24526 2.27053 2.27315 2.27778 Alpha virt. eigenvalues -- 2.30188 2.30994 2.33057 2.50889 2.54255 Alpha virt. eigenvalues -- 2.60315 2.60521 2.77897 2.81344 2.86797 Alpha virt. eigenvalues -- 2.89755 4.17402 4.27031 4.28236 4.41866 Alpha virt. eigenvalues -- 4.42279 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088268 0.362198 0.377056 0.566622 -0.046225 -0.054914 2 H 0.362198 0.574625 -0.042441 -0.028268 0.005824 -0.007558 3 H 0.377056 -0.042441 0.571809 -0.033453 -0.009270 0.005998 4 C 0.566622 -0.028268 -0.033453 4.786550 0.566729 0.379952 5 C -0.046225 0.005824 -0.009270 0.566729 5.088317 -0.054900 6 H -0.054914 -0.007558 0.005998 0.379952 -0.054900 0.617801 7 H 0.005823 -0.000231 -0.000096 -0.028265 0.362198 -0.007556 8 H -0.009266 -0.000096 0.005317 -0.033436 0.377062 0.005996 9 C -0.023396 0.000595 -0.000206 -0.038380 0.137310 -0.001124 10 H 0.000595 -0.000002 -0.000044 0.001942 -0.008700 -0.000045 11 H -0.000205 -0.000045 0.000080 -0.006997 -0.020664 0.001552 12 C -0.038381 0.001942 -0.006995 -0.052532 -0.038376 -0.000373 13 C 0.137473 -0.008709 -0.020659 -0.038371 -0.023393 -0.001118 14 H -0.001119 -0.000045 0.001550 -0.000375 -0.001124 0.000027 15 H -0.008711 -0.000775 -0.002030 0.001942 0.000595 -0.000045 16 H -0.020652 -0.002029 0.002261 -0.006992 -0.000205 0.001549 7 8 9 10 11 12 1 C 0.005823 -0.009266 -0.023396 0.000595 -0.000205 -0.038381 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000045 0.001942 3 H -0.000096 0.005317 -0.000206 -0.000044 0.000080 -0.006995 4 C -0.028265 -0.033436 -0.038380 0.001942 -0.006997 -0.052532 5 C 0.362198 0.377062 0.137310 -0.008700 -0.020664 -0.038376 6 H -0.007556 0.005996 -0.001124 -0.000045 0.001552 -0.000373 7 H 0.574610 -0.042445 -0.008699 -0.000776 -0.002031 0.001942 8 H -0.042445 0.571778 -0.020670 -0.002031 0.002264 -0.007000 9 C -0.008699 -0.020670 5.088372 0.362196 0.377058 0.566736 10 H -0.000776 -0.002031 0.362196 0.574630 -0.042445 -0.028269 11 H -0.002031 0.002264 0.377058 -0.042445 0.571805 -0.033447 12 C 0.001942 -0.007000 0.566736 -0.028269 -0.033447 4.786588 13 C 0.000595 -0.000205 -0.046233 0.005824 -0.009273 0.566625 14 H -0.000045 0.001553 -0.054910 -0.007556 0.005998 0.379956 15 H -0.000002 -0.000045 0.005825 -0.000231 -0.000096 -0.028270 16 H -0.000044 0.000080 -0.009279 -0.000097 0.005323 -0.033457 13 14 15 16 1 C 0.137473 -0.001119 -0.008711 -0.020652 2 H -0.008709 -0.000045 -0.000775 -0.002029 3 H -0.020659 0.001550 -0.002030 0.002261 4 C -0.038371 -0.000375 0.001942 -0.006992 5 C -0.023393 -0.001124 0.000595 -0.000205 6 H -0.001118 0.000027 -0.000045 0.001549 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000205 0.001553 -0.000045 0.000080 9 C -0.046233 -0.054910 0.005825 -0.009279 10 H 0.005824 -0.007556 -0.000231 -0.000097 11 H -0.009273 0.005998 -0.000096 0.005323 12 C 0.566625 0.379956 -0.028270 -0.033457 13 C 5.088272 -0.054921 0.362199 0.377055 14 H -0.054921 0.617827 -0.007559 0.006000 15 H 0.362199 -0.007559 0.574639 -0.042445 16 H 0.377055 0.006000 -0.042445 0.571821 Mulliken atomic charges: 1 1 C -0.335166 2 H 0.145014 3 H 0.151121 4 C -0.036667 5 C -0.335176 6 H 0.114760 7 H 0.145023 8 H 0.151143 9 C -0.335194 10 H 0.145009 11 H 0.151123 12 C -0.036689 13 C -0.335161 14 H 0.114742 15 H 0.145008 16 H 0.151111 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039031 4 C 0.078093 5 C -0.039009 9 C -0.039063 12 C 0.078053 13 C -0.039043 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870169 2 H 0.496896 3 H 0.367258 4 C -0.409882 5 C -0.869898 6 H 0.421802 7 H 0.496852 8 H 0.367154 9 C -0.870065 10 H 0.496906 11 H 0.367138 12 C -0.409651 13 C -0.870217 14 H 0.421707 15 H 0.496909 16 H 0.367261 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006014 2 H 0.000000 3 H 0.000000 4 C 0.011919 5 C -0.005892 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.006022 10 H 0.000000 11 H 0.000000 12 C 0.012056 13 C -0.006048 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2000 YY= -35.4630 ZZ= -36.1388 XY= 0.0031 XZ= 1.7068 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2660 YY= 2.4709 ZZ= 1.7951 XY= 0.0031 XZ= 1.7068 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0034 ZZZ= 0.0003 XYY= 0.0006 XXY= 0.0030 XXZ= -0.0024 XZZ= 0.0002 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5807 YYYY= -312.4419 ZZZZ= -90.7482 XXXY= 0.0193 XXXZ= 10.3682 YYYX= 0.0053 YYYZ= -0.0048 ZZZX= 1.5162 ZZZY= -0.0010 XXYY= -110.9144 XXZZ= -72.9541 YYZZ= -69.1471 XXYZ= -0.0013 YYXZ= 3.5255 ZZXY= 0.0009 N-N= 2.317722101307D+02 E-N=-1.005939974965D+03 KE= 2.325130128840D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.982 0.001 120.943 11.626 -0.006 77.530 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005852678 -0.002124343 -0.004195527 2 1 0.003742391 -0.008014967 -0.002746018 3 1 -0.000710582 -0.001049932 0.009242793 4 6 0.009114284 0.000037463 0.004178610 5 6 -0.005836078 0.002106174 -0.004226854 6 1 0.002559219 0.000002105 -0.009834603 7 1 0.003764684 0.008007458 -0.002739917 8 1 -0.000672557 0.001034132 0.009260391 9 6 0.005775215 0.002107122 0.004209149 10 1 -0.003735941 0.008021085 0.002749435 11 1 0.000696610 0.001045560 -0.009275693 12 6 -0.009088466 0.000036281 -0.004137123 13 6 0.005834169 -0.002146920 0.004198658 14 1 -0.002569954 0.000009722 0.009834645 15 1 -0.003746063 -0.008013559 0.002753055 16 1 0.000725747 -0.001057380 -0.009271001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009834645 RMS 0.005252293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012668597 RMS 0.003464153 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01880 0.00442 0.00598 0.00601 0.00681 Eigenvalues --- 0.01413 0.01468 0.01659 0.01742 0.01866 Eigenvalues --- 0.02006 0.02195 0.02231 0.02263 0.02428 Eigenvalues --- 0.04114 0.05685 0.06677 0.07346 0.07743 Eigenvalues --- 0.08721 0.08822 0.09132 0.09298 0.11268 Eigenvalues --- 0.11507 0.12000 0.13910 0.28116 0.28271 Eigenvalues --- 0.30284 0.31162 0.31406 0.32050 0.32924 Eigenvalues --- 0.35685 0.37416 0.37707 0.38085 0.42266 Eigenvalues --- 0.49318 0.52008 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 R7 1 -0.35927 0.35927 0.22683 -0.22680 -0.22680 R16 R6 R8 R15 R17 1 0.22676 -0.13754 -0.13748 0.13738 0.13730 RFO step: Lambda0=7.558152217D-09 Lambda=-4.42879547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404304 RMS(Int)= 0.00039305 Iteration 2 RMS(Cart)= 0.00022397 RMS(Int)= 0.00021728 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00666 0.00000 0.02388 0.02395 2.05730 R2 2.03003 0.00793 0.00000 0.02474 0.02475 2.05478 R3 2.62544 0.01265 0.00000 0.02792 0.02793 2.65337 R4 3.81690 -0.00204 0.00000 -0.04040 -0.04057 3.77634 R5 4.64264 0.00273 0.00000 0.01629 0.01627 4.65891 R6 4.52039 0.00097 0.00000 -0.00388 -0.00382 4.51657 R7 4.64257 0.00273 0.00000 0.01637 0.01634 4.65891 R8 4.52008 0.00097 0.00000 -0.00368 -0.00362 4.51646 R9 2.62541 0.01259 0.00000 0.02794 0.02794 2.65335 R10 2.03307 0.01010 0.00000 0.02601 0.02601 2.05907 R11 2.03334 0.00665 0.00000 0.02388 0.02395 2.05729 R12 2.02997 0.00793 0.00000 0.02478 0.02479 2.05476 R13 3.81725 -0.00203 0.00000 -0.04074 -0.04091 3.77633 R14 4.64282 0.00273 0.00000 0.01608 0.01605 4.65887 R15 4.51981 0.00098 0.00000 -0.00342 -0.00336 4.51646 R16 4.64233 0.00274 0.00000 0.01655 0.01652 4.65885 R17 4.51935 0.00099 0.00000 -0.00304 -0.00297 4.51638 R18 2.03333 0.00666 0.00000 0.02390 0.02397 2.05730 R19 2.02994 0.00795 0.00000 0.02482 0.02483 2.05476 R20 2.62538 0.01262 0.00000 0.02797 0.02797 2.65335 R21 2.62541 0.01267 0.00000 0.02796 0.02796 2.65337 R22 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R23 2.03334 0.00666 0.00000 0.02389 0.02396 2.05730 R24 2.02996 0.00795 0.00000 0.02481 0.02482 2.05477 A1 1.98644 -0.00098 0.00000 -0.01519 -0.01572 1.97072 A2 2.07700 0.00101 0.00000 -0.00596 -0.00652 2.07048 A3 1.52001 -0.00122 0.00000 0.01824 0.01816 1.53817 A4 1.49310 -0.00022 0.00000 0.01838 0.01840 1.51150 A5 2.07462 -0.00018 0.00000 -0.00951 -0.00995 2.06467 A6 1.43584 -0.00103 0.00000 0.00926 0.00937 1.44521 A7 2.14115 0.00100 0.00000 0.01638 0.01630 2.15744 A8 1.77769 0.00064 0.00000 0.01941 0.01945 1.79714 A9 2.22239 0.00191 0.00000 0.02120 0.02109 2.24349 A10 1.57966 -0.00021 0.00000 0.01896 0.01906 1.59872 A11 0.76082 0.00229 0.00000 0.00441 0.00420 0.76502 A12 2.10328 -0.00009 0.00000 -0.00420 -0.00476 2.09852 A13 2.06288 -0.00005 0.00000 -0.00567 -0.00597 2.05690 A14 2.06284 -0.00005 0.00000 -0.00564 -0.00594 2.05691 A15 2.07715 0.00101 0.00000 -0.00607 -0.00665 2.07050 A16 2.07502 -0.00019 0.00000 -0.00987 -0.01032 2.06470 A17 1.77748 0.00065 0.00000 0.01959 0.01963 1.79710 A18 2.22217 0.00191 0.00000 0.02140 0.02129 2.24346 A19 1.57933 -0.00021 0.00000 0.01920 0.01930 1.59863 A20 1.98652 -0.00097 0.00000 -0.01523 -0.01579 1.97074 A21 1.51962 -0.00122 0.00000 0.01855 0.01847 1.53809 A22 1.49282 -0.00021 0.00000 0.01867 0.01869 1.51151 A23 1.43533 -0.00101 0.00000 0.00976 0.00988 1.44522 A24 2.14065 0.00100 0.00000 0.01686 0.01678 2.15743 A25 0.76086 0.00229 0.00000 0.00438 0.00417 0.76503 A26 1.77766 0.00063 0.00000 0.01943 0.01946 1.79712 A27 0.76097 0.00228 0.00000 0.00429 0.00407 0.76504 A28 1.51986 -0.00123 0.00000 0.01832 0.01824 1.53810 A29 1.43558 -0.00102 0.00000 0.00955 0.00967 1.44526 A30 2.22243 0.00190 0.00000 0.02116 0.02105 2.24348 A31 1.49302 -0.00021 0.00000 0.01847 0.01849 1.51151 A32 2.14100 0.00099 0.00000 0.01656 0.01648 2.15748 A33 1.57953 -0.00022 0.00000 0.01901 0.01911 1.59864 A34 1.98647 -0.00098 0.00000 -0.01521 -0.01576 1.97071 A35 2.07706 0.00102 0.00000 -0.00600 -0.00656 2.07050 A36 2.07473 -0.00018 0.00000 -0.00961 -0.01006 2.06467 A37 2.10316 -0.00009 0.00000 -0.00410 -0.00467 2.09849 A38 2.06289 -0.00005 0.00000 -0.00570 -0.00599 2.05690 A39 2.06283 -0.00004 0.00000 -0.00564 -0.00594 2.05689 A40 1.77772 0.00063 0.00000 0.01938 0.01942 1.79713 A41 0.76088 0.00228 0.00000 0.00437 0.00415 0.76503 A42 2.22243 0.00190 0.00000 0.02116 0.02105 2.24348 A43 1.52005 -0.00122 0.00000 0.01821 0.01812 1.53817 A44 1.43602 -0.00103 0.00000 0.00913 0.00925 1.44527 A45 1.57969 -0.00021 0.00000 0.01892 0.01902 1.59871 A46 1.49311 -0.00022 0.00000 0.01837 0.01838 1.51149 A47 2.14141 0.00099 0.00000 0.01620 0.01611 2.15752 A48 2.07705 0.00101 0.00000 -0.00601 -0.00656 2.07049 A49 2.07447 -0.00017 0.00000 -0.00940 -0.00983 2.06464 A50 1.98638 -0.00098 0.00000 -0.01515 -0.01568 1.97070 D1 3.10283 0.00011 0.00000 0.00274 0.00261 3.10545 D2 0.31506 0.00069 0.00000 0.05271 0.05255 0.36761 D3 -0.62541 -0.00047 0.00000 -0.05835 -0.05810 -0.68351 D4 2.87000 0.00010 0.00000 -0.00838 -0.00817 2.86183 D5 1.19479 -0.00121 0.00000 -0.03631 -0.03636 1.15843 D6 -1.59299 -0.00063 0.00000 0.01365 0.01358 -1.57941 D7 1.17463 -0.00072 0.00000 -0.03772 -0.03775 1.13688 D8 -1.61314 -0.00014 0.00000 0.01224 0.01219 -1.60096 D9 1.61597 0.00052 0.00000 -0.02905 -0.02900 1.58697 D10 -1.17180 0.00110 0.00000 0.02092 0.02093 -1.15087 D11 -0.95924 0.00042 0.00000 0.01103 0.01127 -0.94797 D12 -3.10242 -0.00012 0.00000 -0.00316 -0.00302 -3.10544 D13 0.62464 0.00049 0.00000 0.05902 0.05876 0.68340 D14 -1.19486 0.00121 0.00000 0.03634 0.03638 -1.15848 D15 -1.17487 0.00072 0.00000 0.03783 0.03786 -1.13701 D16 -1.61607 -0.00051 0.00000 0.02911 0.02907 -1.58701 D17 -0.31464 -0.00070 0.00000 -0.05313 -0.05297 -0.36760 D18 -2.87076 -0.00009 0.00000 0.00905 0.00882 -2.86194 D19 1.59292 0.00064 0.00000 -0.01364 -0.01356 1.57936 D20 1.61292 0.00014 0.00000 -0.01214 -0.01208 1.60083 D21 1.17171 -0.00109 0.00000 -0.02086 -0.02088 1.15083 D22 0.95957 -0.00041 0.00000 -0.01123 -0.01147 0.94810 D23 -1.19488 0.00121 0.00000 0.03633 0.03637 -1.15851 D24 1.59248 0.00064 0.00000 -0.01338 -0.01330 1.57918 D25 -1.17484 0.00072 0.00000 0.03778 0.03781 -1.13703 D26 1.61253 0.00015 0.00000 -0.01192 -0.01187 1.60066 D27 -1.61620 -0.00050 0.00000 0.02919 0.02915 -1.58705 D28 1.17116 -0.00108 0.00000 -0.02051 -0.02053 1.15064 D29 -3.10290 -0.00010 0.00000 -0.00274 -0.00261 -3.10550 D30 -0.31553 -0.00068 0.00000 -0.05244 -0.05228 -0.36781 D31 0.62496 0.00048 0.00000 0.05871 0.05846 0.68343 D32 -2.87086 -0.00010 0.00000 0.00901 0.00879 -2.86207 D33 1.19473 -0.00121 0.00000 -0.03624 -0.03628 1.15845 D34 1.17453 -0.00072 0.00000 -0.03760 -0.03763 1.13690 D35 1.61599 0.00052 0.00000 -0.02903 -0.02898 1.58701 D36 3.10287 0.00011 0.00000 0.00273 0.00260 3.10547 D37 -0.62567 -0.00047 0.00000 -0.05813 -0.05788 -0.68356 D38 -1.59265 -0.00063 0.00000 0.01348 0.01341 -1.57924 D39 -1.61285 -0.00014 0.00000 0.01211 0.01205 -1.60079 D40 -1.17139 0.00109 0.00000 0.02069 0.02071 -1.15068 D41 0.31549 0.00069 0.00000 0.05244 0.05228 0.36778 D42 2.87014 0.00011 0.00000 -0.00841 -0.00820 2.86194 Item Value Threshold Converged? Maximum Force 0.012669 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.037253 0.001800 NO RMS Displacement 0.013940 0.001200 NO Predicted change in Energy=-2.362730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966690 -1.217865 0.250440 2 1 0 1.315177 -2.146072 -0.199230 3 1 0 0.826821 -1.294892 1.325992 4 6 0 1.428833 -0.000637 -0.275182 5 6 0 0.967806 1.216993 0.250470 6 1 0 1.818639 -0.000802 -1.292685 7 1 0 1.317124 2.144901 -0.199164 8 1 0 0.827898 1.294114 1.326005 9 6 0 -0.966723 1.217863 -0.250529 10 1 0 -1.315204 2.146118 0.199043 11 1 0 -0.826793 1.294793 -1.326075 12 6 0 -1.428883 0.000686 0.275172 13 6 0 -0.967869 -1.216975 -0.250444 14 1 0 -1.818534 0.000903 1.292736 15 1 0 -1.317211 -2.144857 0.199231 16 1 0 -0.828139 -1.294128 -1.326004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088675 0.000000 3 H 1.087341 1.813643 0.000000 4 C 1.404101 2.149786 2.145058 0.000000 5 C 2.434859 3.410733 2.736090 1.404093 0.000000 6 H 2.142030 2.459938 3.084776 1.089615 2.142025 7 H 3.410740 4.290974 3.794559 2.149789 1.088673 8 H 2.736082 3.794557 2.589006 2.145064 1.087335 9 C 3.149893 4.065188 3.466433 2.687757 1.998349 10 H 4.065227 5.049794 4.206999 3.516132 2.465370 11 H 3.466329 4.206824 4.058863 2.805417 2.390006 12 C 2.687796 3.516175 2.805520 2.910229 2.687774 13 C 1.998351 2.465389 2.390008 2.687801 3.149913 14 H 3.213915 4.081128 2.945861 3.606073 3.213858 15 H 2.465389 2.662375 2.566887 3.516178 4.065214 16 H 2.390064 2.566950 3.126017 2.805579 3.466471 6 7 8 9 10 6 H 0.000000 7 H 2.459949 0.000000 8 H 3.084787 1.813649 0.000000 9 C 3.213950 2.465359 2.389966 0.000000 10 H 4.081114 2.662277 2.566874 1.088675 0.000000 11 H 2.945844 2.566903 3.125944 1.087334 1.813638 12 C 3.606186 3.516135 2.805399 1.404092 2.149791 13 C 3.214027 4.065223 3.466344 2.434838 3.410730 14 H 4.462447 4.081035 2.945693 2.142018 2.459971 15 H 4.081218 5.049799 4.206856 3.410720 4.290976 16 H 2.946055 4.207000 4.058893 2.736047 3.794509 11 12 13 14 15 11 H 0.000000 12 C 2.145045 0.000000 13 C 2.736031 1.404102 0.000000 14 H 3.084781 1.089617 2.142023 0.000000 15 H 3.794504 2.149789 1.088675 2.459952 0.000000 16 H 2.588922 2.145041 1.087339 3.084767 1.813635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965808 1.217537 0.255540 2 1 0 -1.316991 2.145616 -0.192293 3 1 0 -0.820292 1.294625 1.330339 4 6 0 -1.430290 0.000140 -0.267624 5 6 0 -0.966065 -1.217321 0.255598 6 1 0 -1.825460 0.000157 -1.283056 7 1 0 -1.317424 -2.145358 -0.192178 8 1 0 -0.820456 -1.294381 1.330380 9 6 0 0.965793 -1.217514 -0.255604 10 1 0 1.316969 -2.145643 0.192131 11 1 0 0.820216 -1.294506 -1.330395 12 6 0 1.430291 -0.000169 0.267640 13 6 0 0.966081 1.217324 -0.255547 14 1 0 1.825308 -0.000237 1.283133 15 1 0 1.317464 2.145334 0.192270 16 1 0 0.820650 1.294416 -1.330355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166791 4.0184801 2.4440525 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1964232117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556886196 A.U. after 11 cycles Convg = 0.4348D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001442336 -0.000235401 -0.000845936 2 1 0.000338812 -0.000418331 -0.000115562 3 1 0.000146912 -0.000069797 0.000496045 4 6 0.001936050 -0.000002101 0.001139209 5 6 -0.001441885 0.000236393 -0.000849303 6 1 -0.000236479 0.000000592 -0.000639246 7 1 0.000341024 0.000418676 -0.000115138 8 1 0.000151300 0.000069710 0.000499912 9 6 0.001433948 0.000239257 0.000846018 10 1 -0.000337738 0.000417992 0.000116875 11 1 -0.000149128 0.000070120 -0.000500598 12 6 -0.001927195 -0.000002230 -0.001134038 13 6 0.001437232 -0.000236903 0.000845292 14 1 0.000231359 0.000000754 0.000637017 15 1 -0.000337731 -0.000418327 0.000116974 16 1 -0.000144145 -0.000070404 -0.000497521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936050 RMS 0.000716728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000816520 RMS 0.000226938 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01880 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01468 0.01659 0.01741 0.01964 Eigenvalues --- 0.02004 0.02194 0.02231 0.02262 0.02436 Eigenvalues --- 0.04113 0.05688 0.06673 0.07340 0.07736 Eigenvalues --- 0.08714 0.08818 0.09130 0.09294 0.11262 Eigenvalues --- 0.11486 0.11978 0.13901 0.28113 0.28270 Eigenvalues --- 0.30281 0.30958 0.31402 0.32044 0.32919 Eigenvalues --- 0.35664 0.37410 0.37707 0.38026 0.42261 Eigenvalues --- 0.49317 0.51672 Eigenvectors required to have negative eigenvalues: R4 R13 R14 R5 R7 1 0.36176 -0.36170 -0.22705 0.22701 0.22701 R16 R6 R8 R15 R17 1 -0.22698 0.13783 0.13777 -0.13765 -0.13756 RFO step: Lambda0=3.810278482D-12 Lambda=-1.63069918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515835 RMS(Int)= 0.00008277 Iteration 2 RMS(Cart)= 0.00005297 RMS(Int)= 0.00005490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R2 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R3 2.65337 0.00081 0.00000 0.00526 0.00526 2.65863 R4 3.77634 -0.00030 0.00000 -0.04699 -0.04700 3.72934 R5 4.65891 0.00012 0.00000 -0.02974 -0.02973 4.62918 R6 4.51657 0.00002 0.00000 -0.02445 -0.02444 4.49213 R7 4.65891 0.00012 0.00000 -0.02973 -0.02973 4.62918 R8 4.51646 0.00002 0.00000 -0.02435 -0.02434 4.49212 R9 2.65335 0.00081 0.00000 0.00528 0.00528 2.65863 R10 2.05907 0.00051 0.00000 0.00187 0.00187 2.06095 R11 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R12 2.05476 0.00042 0.00000 0.00226 0.00225 2.05702 R13 3.77633 -0.00030 0.00000 -0.04700 -0.04701 3.72932 R14 4.65887 0.00012 0.00000 -0.02971 -0.02971 4.62916 R15 4.51646 0.00002 0.00000 -0.02434 -0.02433 4.49212 R16 4.65885 0.00012 0.00000 -0.02969 -0.02969 4.62916 R17 4.51638 0.00002 0.00000 -0.02427 -0.02426 4.49212 R18 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R19 2.05476 0.00042 0.00000 0.00226 0.00225 2.05701 R20 2.65335 0.00082 0.00000 0.00528 0.00528 2.65863 R21 2.65337 0.00082 0.00000 0.00526 0.00526 2.65863 R22 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R23 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R24 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 A1 1.97072 -0.00008 0.00000 -0.00597 -0.00611 1.96460 A2 2.07048 0.00002 0.00000 -0.00542 -0.00552 2.06497 A3 1.53817 0.00001 0.00000 0.00576 0.00576 1.54393 A4 1.51150 0.00004 0.00000 0.00326 0.00326 1.51477 A5 2.06467 -0.00007 0.00000 -0.00478 -0.00492 2.05974 A6 1.44521 0.00000 0.00000 0.00578 0.00578 1.45099 A7 2.15744 0.00013 0.00000 0.01173 0.01172 2.16916 A8 1.79714 0.00009 0.00000 0.00973 0.00975 1.80689 A9 2.24349 0.00016 0.00000 0.01253 0.01255 2.25604 A10 1.59872 0.00006 0.00000 0.00975 0.00979 1.60851 A11 0.76502 0.00013 0.00000 0.00408 0.00406 0.76907 A12 2.09852 0.00002 0.00000 -0.00405 -0.00422 2.09430 A13 2.05690 -0.00005 0.00000 -0.00304 -0.00314 2.05376 A14 2.05691 -0.00005 0.00000 -0.00304 -0.00315 2.05376 A15 2.07050 0.00002 0.00000 -0.00544 -0.00554 2.06496 A16 2.06470 -0.00007 0.00000 -0.00481 -0.00495 2.05974 A17 1.79710 0.00009 0.00000 0.00977 0.00979 1.80689 A18 2.24346 0.00016 0.00000 0.01256 0.01258 2.25604 A19 1.59863 0.00006 0.00000 0.00983 0.00987 1.60850 A20 1.97074 -0.00008 0.00000 -0.00599 -0.00613 1.96460 A21 1.53809 0.00002 0.00000 0.00583 0.00583 1.54392 A22 1.51151 0.00004 0.00000 0.00326 0.00326 1.51477 A23 1.44522 0.00000 0.00000 0.00579 0.00579 1.45100 A24 2.15743 0.00013 0.00000 0.01175 0.01175 2.16917 A25 0.76503 0.00013 0.00000 0.00407 0.00405 0.76908 A26 1.79712 0.00009 0.00000 0.00974 0.00976 1.80688 A27 0.76504 0.00013 0.00000 0.00406 0.00403 0.76908 A28 1.53810 0.00002 0.00000 0.00582 0.00582 1.54392 A29 1.44526 0.00000 0.00000 0.00575 0.00575 1.45101 A30 2.24348 0.00016 0.00000 0.01253 0.01255 2.25603 A31 1.51151 0.00004 0.00000 0.00325 0.00325 1.51477 A32 2.15748 0.00013 0.00000 0.01170 0.01170 2.16918 A33 1.59864 0.00006 0.00000 0.00981 0.00985 1.60849 A34 1.97071 -0.00008 0.00000 -0.00598 -0.00611 1.96460 A35 2.07050 0.00002 0.00000 -0.00544 -0.00554 2.06497 A36 2.06467 -0.00007 0.00000 -0.00478 -0.00493 2.05974 A37 2.09849 0.00002 0.00000 -0.00402 -0.00419 2.09430 A38 2.05690 -0.00005 0.00000 -0.00303 -0.00314 2.05376 A39 2.05689 -0.00005 0.00000 -0.00303 -0.00313 2.05376 A40 1.79713 0.00009 0.00000 0.00974 0.00975 1.80689 A41 0.76503 0.00013 0.00000 0.00407 0.00405 0.76907 A42 2.24348 0.00016 0.00000 0.01253 0.01255 2.25604 A43 1.53817 0.00001 0.00000 0.00576 0.00576 1.54392 A44 1.44527 0.00000 0.00000 0.00572 0.00572 1.45100 A45 1.59871 0.00006 0.00000 0.00976 0.00980 1.60851 A46 1.51149 0.00004 0.00000 0.00327 0.00327 1.51476 A47 2.15752 0.00013 0.00000 0.01165 0.01165 2.16917 A48 2.07049 0.00002 0.00000 -0.00542 -0.00552 2.06497 A49 2.06464 -0.00007 0.00000 -0.00476 -0.00490 2.05974 A50 1.97070 -0.00008 0.00000 -0.00596 -0.00610 1.96460 D1 3.10545 -0.00001 0.00000 -0.00482 -0.00484 3.10061 D2 0.36761 0.00022 0.00000 0.02337 0.02333 0.39094 D3 -0.68351 -0.00025 0.00000 -0.03311 -0.03306 -0.71657 D4 2.86183 -0.00002 0.00000 -0.00492 -0.00489 2.85694 D5 1.15843 -0.00018 0.00000 -0.01742 -0.01740 1.14103 D6 -1.57941 0.00004 0.00000 0.01077 0.01077 -1.56864 D7 1.13688 -0.00019 0.00000 -0.01961 -0.01962 1.11726 D8 -1.60096 0.00003 0.00000 0.00858 0.00855 -1.59241 D9 1.58697 -0.00008 0.00000 -0.01386 -0.01381 1.57316 D10 -1.15087 0.00014 0.00000 0.01433 0.01435 -1.13651 D11 -0.94797 0.00010 0.00000 0.00418 0.00420 -0.94377 D12 -3.10544 0.00001 0.00000 0.00481 0.00483 -3.10062 D13 0.68340 0.00025 0.00000 0.03322 0.03317 0.71657 D14 -1.15848 0.00018 0.00000 0.01746 0.01743 -1.14105 D15 -1.13701 0.00019 0.00000 0.01971 0.01972 -1.11729 D16 -1.58701 0.00008 0.00000 0.01389 0.01384 -1.57317 D17 -0.36760 -0.00022 0.00000 -0.02338 -0.02334 -0.39095 D18 -2.86194 0.00002 0.00000 0.00503 0.00500 -2.85694 D19 1.57936 -0.00004 0.00000 -0.01073 -0.01073 1.56863 D20 1.60083 -0.00003 0.00000 -0.00848 -0.00845 1.59238 D21 1.15083 -0.00014 0.00000 -0.01430 -0.01433 1.13651 D22 0.94810 -0.00010 0.00000 -0.00428 -0.00430 0.94380 D23 -1.15851 0.00018 0.00000 0.01748 0.01746 -1.14105 D24 1.57918 -0.00004 0.00000 -0.01058 -0.01058 1.56860 D25 -1.13703 0.00019 0.00000 0.01972 0.01973 -1.11730 D26 1.60066 -0.00003 0.00000 -0.00834 -0.00831 1.59235 D27 -1.58705 0.00008 0.00000 0.01392 0.01388 -1.57318 D28 1.15064 -0.00014 0.00000 -0.01414 -0.01416 1.13647 D29 -3.10550 0.00001 0.00000 0.00486 0.00488 -3.10062 D30 -0.36781 -0.00022 0.00000 -0.02320 -0.02316 -0.39097 D31 0.68343 0.00025 0.00000 0.03319 0.03314 0.71656 D32 -2.86207 0.00002 0.00000 0.00513 0.00510 -2.85697 D33 1.15845 -0.00018 0.00000 -0.01743 -0.01741 1.14104 D34 1.13690 -0.00019 0.00000 -0.01961 -0.01963 1.11727 D35 1.58701 -0.00008 0.00000 -0.01388 -0.01384 1.57317 D36 3.10547 -0.00001 0.00000 -0.00483 -0.00485 3.10062 D37 -0.68356 -0.00025 0.00000 -0.03306 -0.03301 -0.71657 D38 -1.57924 0.00004 0.00000 0.01063 0.01063 -1.56861 D39 -1.60079 0.00003 0.00000 0.00845 0.00841 -1.59238 D40 -1.15068 0.00014 0.00000 0.01418 0.01420 -1.13648 D41 0.36778 0.00022 0.00000 0.02323 0.02319 0.39096 D42 2.86194 -0.00002 0.00000 -0.00500 -0.00497 2.85697 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.022903 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-8.359340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954577 -1.218796 0.247626 2 1 0 1.310822 -2.145977 -0.200913 3 1 0 0.824643 -1.299147 1.325378 4 6 0 1.429724 -0.000652 -0.271689 5 6 0 0.955694 1.217936 0.247604 6 1 0 1.814566 -0.000838 -1.292138 7 1 0 1.312795 2.144782 -0.200948 8 1 0 0.825829 1.298424 1.325354 9 6 0 -0.954620 1.218810 -0.247666 10 1 0 -1.310865 2.146001 0.200856 11 1 0 -0.824685 1.299143 -1.325419 12 6 0 -1.429771 0.000676 0.271666 13 6 0 -0.955750 -1.217918 -0.247623 14 1 0 -1.814585 0.000871 1.292126 15 1 0 -1.312847 -2.144761 0.200936 16 1 0 -0.825895 -1.298410 -1.325374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089845 0.000000 3 H 1.088525 1.811920 0.000000 4 C 1.406885 2.149783 2.145421 0.000000 5 C 2.436732 3.412213 2.741255 1.406886 0.000000 6 H 2.143333 2.458892 3.084954 1.090606 2.143333 7 H 3.412213 4.290760 3.798501 2.149783 1.089846 8 H 2.741254 3.798501 2.597572 2.145421 1.088526 9 C 3.135646 4.056626 3.461265 2.678201 1.973472 10 H 4.056633 5.045368 4.206422 3.513153 2.449648 11 H 3.461252 4.206395 4.061788 2.807522 2.377130 12 C 2.678209 3.513161 2.807531 2.910661 2.678197 13 C 1.973480 2.449658 2.377126 2.678208 3.135642 14 H 3.201067 4.075082 2.942224 3.601536 3.201050 15 H 2.449654 2.654265 2.558964 3.513157 4.056623 16 H 2.377130 2.558973 3.122621 2.807534 3.461259 6 7 8 9 10 6 H 0.000000 7 H 2.458893 0.000000 8 H 3.084955 1.811920 0.000000 9 C 3.201071 2.449648 2.377126 0.000000 10 H 4.075079 2.654249 2.558973 1.089846 0.000000 11 H 2.942229 2.558977 3.122626 1.088525 1.811920 12 C 3.601556 3.513150 2.807514 1.406885 2.149784 13 C 3.201085 4.056627 3.461250 2.436728 3.412212 14 H 4.455240 4.075062 2.942199 2.143334 2.458900 15 H 4.075094 5.045363 4.206397 3.412211 4.290762 16 H 2.942250 4.206412 4.061785 2.741245 3.798491 11 12 13 14 15 11 H 0.000000 12 C 2.145420 0.000000 13 C 2.741243 1.406886 0.000000 14 H 3.084957 1.090606 2.143332 0.000000 15 H 3.798491 2.149785 1.089845 2.458897 0.000000 16 H 2.597553 2.145420 1.088525 3.084955 1.811920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953429 1.218331 0.254396 2 1 0 -1.313312 2.145328 -0.191614 3 1 0 -0.815890 1.298762 1.331197 4 6 0 -1.431640 -0.000057 -0.261521 5 6 0 -0.953327 -1.218401 0.254406 6 1 0 -1.823715 -0.000078 -1.279214 7 1 0 -1.313139 -2.145432 -0.191591 8 1 0 -0.815777 -1.298810 1.331208 9 6 0 0.953424 -1.218327 -0.254408 10 1 0 1.313307 -2.145333 0.191584 11 1 0 0.815885 -1.298740 -1.331211 12 6 0 1.431639 0.000052 0.261526 13 6 0 0.953335 1.218401 -0.254398 14 1 0 1.823686 0.000064 1.279230 15 1 0 1.313143 2.145429 0.191606 16 1 0 0.815795 1.298814 -1.331201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152742 4.0593839 2.4558795 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5243032956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980336 A.U. after 11 cycles Convg = 0.2100D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209526 -0.000178044 -0.000075078 2 1 -0.000012900 0.000022234 0.000017368 3 1 0.000015407 -0.000007766 -0.000022962 4 6 0.000260943 -0.000000952 0.000010505 5 6 -0.000209643 0.000179484 -0.000075416 6 1 -0.000080336 0.000000106 0.000039808 7 1 -0.000012801 -0.000022444 0.000017566 8 1 0.000015442 0.000007729 -0.000023244 9 6 0.000210038 0.000179685 0.000075758 10 1 0.000013070 -0.000022572 -0.000017345 11 1 -0.000015537 0.000007760 0.000022957 12 6 -0.000259976 -0.000001527 -0.000010308 13 6 0.000208768 -0.000178321 0.000075069 14 1 0.000079535 0.000000167 -0.000040474 15 1 0.000012962 0.000022279 -0.000017239 16 1 -0.000015447 -0.000007818 0.000023035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260943 RMS 0.000100556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163589 RMS 0.000035822 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01879 0.00403 0.00598 0.00601 0.00683 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02231 0.02261 0.02435 Eigenvalues --- 0.04113 0.05685 0.06668 0.07333 0.07729 Eigenvalues --- 0.08705 0.08812 0.09124 0.09288 0.11253 Eigenvalues --- 0.11456 0.11948 0.13886 0.28109 0.28266 Eigenvalues --- 0.30278 0.30959 0.31395 0.32039 0.32914 Eigenvalues --- 0.35656 0.37401 0.37707 0.38023 0.42257 Eigenvalues --- 0.49316 0.51586 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R16 R5 1 -0.36236 0.36236 -0.22696 -0.22689 0.22688 R7 R6 R8 R15 R17 1 0.22688 0.13816 0.13810 -0.13801 -0.13793 RFO step: Lambda0=8.055446934D-12 Lambda=-5.55504866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138327 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R2 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R3 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R4 3.72934 -0.00004 0.00000 -0.01127 -0.01127 3.71806 R5 4.62918 -0.00003 0.00000 -0.00840 -0.00840 4.62077 R6 4.49213 -0.00002 0.00000 -0.00674 -0.00674 4.48539 R7 4.62918 -0.00003 0.00000 -0.00841 -0.00841 4.62077 R8 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R9 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R10 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72932 -0.00004 0.00000 -0.01126 -0.01126 3.71806 R14 4.62916 -0.00003 0.00000 -0.00839 -0.00839 4.62077 R15 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R16 4.62916 -0.00003 0.00000 -0.00839 -0.00839 4.62077 R17 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R21 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R22 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 1.96460 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A2 2.06497 0.00001 0.00000 -0.00105 -0.00105 2.06391 A3 1.54393 0.00001 0.00000 0.00082 0.00082 1.54475 A4 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A5 2.05974 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A6 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A7 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A8 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A9 2.25604 0.00000 0.00000 0.00265 0.00265 2.25869 A10 1.60851 0.00001 0.00000 0.00193 0.00194 1.61044 A11 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A12 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A13 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A14 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A15 2.06496 0.00001 0.00000 -0.00105 -0.00105 2.06391 A16 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A17 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A18 2.25604 0.00000 0.00000 0.00265 0.00265 2.25868 A19 1.60850 0.00001 0.00000 0.00194 0.00194 1.61044 A20 1.96460 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A21 1.54392 0.00001 0.00000 0.00083 0.00083 1.54475 A22 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A23 1.45100 0.00001 0.00000 0.00091 0.00091 1.45192 A24 2.16917 0.00001 0.00000 0.00243 0.00243 2.17160 A25 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A26 1.80688 0.00000 0.00000 0.00189 0.00189 1.80878 A27 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A28 1.54392 0.00001 0.00000 0.00083 0.00083 1.54475 A29 1.45101 0.00001 0.00000 0.00091 0.00091 1.45192 A30 2.25603 0.00000 0.00000 0.00265 0.00265 2.25869 A31 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A32 2.16918 0.00001 0.00000 0.00242 0.00242 2.17160 A33 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A34 1.96460 -0.00002 0.00000 -0.00120 -0.00120 1.96340 A35 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A36 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A37 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A38 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A40 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A41 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A42 2.25604 0.00000 0.00000 0.00265 0.00265 2.25868 A43 1.54392 0.00001 0.00000 0.00082 0.00082 1.54475 A44 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A45 1.60851 0.00001 0.00000 0.00193 0.00193 1.61044 A46 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A47 2.16917 0.00001 0.00000 0.00243 0.00243 2.17160 A48 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A49 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A50 1.96460 -0.00002 0.00000 -0.00120 -0.00121 1.96340 D1 3.10061 0.00000 0.00000 -0.00132 -0.00133 3.09928 D2 0.39094 0.00003 0.00000 0.00390 0.00390 0.39484 D3 -0.71657 -0.00003 0.00000 -0.00654 -0.00653 -0.72311 D4 2.85694 0.00000 0.00000 -0.00131 -0.00131 2.85563 D5 1.14103 -0.00001 0.00000 -0.00340 -0.00340 1.13764 D6 -1.56864 0.00001 0.00000 0.00183 0.00183 -1.56681 D7 1.11726 -0.00003 0.00000 -0.00396 -0.00396 1.11330 D8 -1.59241 0.00000 0.00000 0.00127 0.00127 -1.59114 D9 1.57316 -0.00001 0.00000 -0.00252 -0.00252 1.57064 D10 -1.13651 0.00002 0.00000 0.00271 0.00271 -1.13381 D11 -0.94377 0.00004 0.00000 0.00092 0.00092 -0.94285 D12 -3.10062 0.00000 0.00000 0.00133 0.00134 -3.09928 D13 0.71657 0.00003 0.00000 0.00654 0.00654 0.72311 D14 -1.14105 0.00001 0.00000 0.00341 0.00341 -1.13764 D15 -1.11729 0.00003 0.00000 0.00398 0.00398 -1.11330 D16 -1.57317 0.00001 0.00000 0.00253 0.00253 -1.57064 D17 -0.39095 -0.00003 0.00000 -0.00389 -0.00389 -0.39484 D18 -2.85694 0.00000 0.00000 0.00131 0.00131 -2.85563 D19 1.56863 -0.00001 0.00000 -0.00182 -0.00182 1.56681 D20 1.59238 0.00000 0.00000 -0.00124 -0.00124 1.59114 D21 1.13651 -0.00002 0.00000 -0.00270 -0.00270 1.13381 D22 0.94380 -0.00004 0.00000 -0.00094 -0.00094 0.94285 D23 -1.14105 0.00001 0.00000 0.00342 0.00342 -1.13764 D24 1.56860 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D25 -1.11730 0.00003 0.00000 0.00399 0.00399 -1.11330 D26 1.59235 0.00000 0.00000 -0.00121 -0.00121 1.59114 D27 -1.57318 0.00001 0.00000 0.00254 0.00254 -1.57064 D28 1.13647 -0.00002 0.00000 -0.00267 -0.00267 1.13381 D29 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D30 -0.39097 -0.00003 0.00000 -0.00387 -0.00387 -0.39484 D31 0.71656 0.00003 0.00000 0.00655 0.00655 0.72311 D32 -2.85697 0.00000 0.00000 0.00134 0.00134 -2.85563 D33 1.14104 -0.00001 0.00000 -0.00341 -0.00341 1.13764 D34 1.11727 -0.00003 0.00000 -0.00397 -0.00397 1.11330 D35 1.57317 -0.00001 0.00000 -0.00253 -0.00253 1.57064 D36 3.10062 0.00000 0.00000 -0.00133 -0.00133 3.09928 D37 -0.71657 -0.00003 0.00000 -0.00654 -0.00654 -0.72311 D38 -1.56861 0.00001 0.00000 0.00180 0.00180 -1.56681 D39 -1.59238 0.00000 0.00000 0.00124 0.00124 -1.59114 D40 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13381 D41 0.39096 0.00003 0.00000 0.00387 0.00387 0.39484 D42 2.85697 0.00000 0.00000 -0.00133 -0.00133 2.85563 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005509 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-2.777466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951663 -1.219053 0.246985 2 1 0 1.309109 -2.145856 -0.201469 3 1 0 0.823694 -1.300243 1.324971 4 6 0 1.429362 -0.000655 -0.271040 5 6 0 0.952788 1.218198 0.246953 6 1 0 1.813417 -0.000845 -1.291714 7 1 0 1.311089 2.144659 -0.201526 8 1 0 0.824893 1.299536 1.324936 9 6 0 -0.951709 1.219070 -0.247013 10 1 0 -1.309155 2.145873 0.201440 11 1 0 -0.823740 1.300260 -1.324999 12 6 0 -1.429408 0.000672 0.271012 13 6 0 -0.952835 -1.218180 -0.246981 14 1 0 -1.813463 0.000862 1.291687 15 1 0 -1.311135 -2.144641 0.201497 16 1 0 -0.824939 -1.299517 -1.324964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149695 2.145463 0.000000 5 C 2.437251 3.412463 2.742504 1.407494 0.000000 6 H 2.143419 2.458462 3.084644 1.090539 2.143419 7 H 3.412463 4.290515 3.799355 2.149696 1.089882 8 H 2.742506 3.799355 2.599779 2.145464 1.088587 9 C 3.132300 4.054146 3.459787 2.675407 1.967514 10 H 4.054146 5.043470 4.205601 3.511452 2.445208 11 H 3.459787 4.205601 4.061895 2.807076 2.373567 12 C 2.675407 3.511452 2.807076 2.909706 2.675408 13 C 1.967515 2.445208 2.373567 2.675408 3.132300 14 H 3.197736 4.072882 2.940847 3.599726 3.197737 15 H 2.445207 2.651050 2.555914 3.511452 4.054146 16 H 2.373566 2.555914 3.120921 2.807076 3.459787 6 7 8 9 10 6 H 0.000000 7 H 2.458461 0.000000 8 H 3.084644 1.811273 0.000000 9 C 3.197736 2.445207 2.373566 0.000000 10 H 4.072882 2.651049 2.555913 1.089882 0.000000 11 H 2.940847 2.555914 3.120921 1.088587 1.811273 12 C 3.599727 3.511452 2.807076 1.407494 2.149695 13 C 3.197737 4.054146 3.459788 2.437250 3.412463 14 H 4.452890 4.072883 2.940847 2.143419 2.458462 15 H 4.072883 5.043469 4.205602 3.412463 4.290515 16 H 2.940846 4.205600 4.061895 2.742504 3.799354 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 C 2.742504 1.407494 0.000000 14 H 3.084644 1.090539 2.143419 0.000000 15 H 3.799354 2.149695 1.089882 2.458461 0.000000 16 H 2.599777 2.145463 1.088587 3.084644 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254202 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331185 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191536 16 1 0 0.814244 1.299885 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148357 4.0709487 2.4592826 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6287983578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 8 cycles Convg = 0.5063D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000562 -0.000028922 0.000011762 2 1 -0.000001199 0.000004930 -0.000000481 3 1 0.000004170 0.000000045 -0.000003691 4 6 0.000012066 0.000000037 -0.000037456 5 6 -0.000000951 0.000029134 0.000011674 6 1 -0.000004249 -0.000000031 0.000007930 7 1 -0.000001124 -0.000005039 -0.000000395 8 1 0.000004340 -0.000000124 -0.000003763 9 6 0.000000609 0.000028958 -0.000011730 10 1 0.000001215 -0.000004962 0.000000454 11 1 -0.000004215 -0.000000058 0.000003770 12 6 -0.000012038 0.000000183 0.000037475 13 6 0.000000864 -0.000029178 -0.000011663 14 1 0.000004249 0.000000028 -0.000007963 15 1 0.000001129 0.000004931 0.000000441 16 1 -0.000004304 0.000000069 0.000003637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037475 RMS 0.000012432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026961 RMS 0.000005361 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01879 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02230 0.02261 0.02433 Eigenvalues --- 0.04112 0.05683 0.06667 0.07332 0.07727 Eigenvalues --- 0.08702 0.08811 0.09122 0.09287 0.11251 Eigenvalues --- 0.11450 0.11941 0.13884 0.28108 0.28265 Eigenvalues --- 0.30278 0.30955 0.31394 0.32038 0.32913 Eigenvalues --- 0.35653 0.37399 0.37707 0.38019 0.42256 Eigenvalues --- 0.49315 0.51601 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R16 R5 1 -0.36248 0.36246 -0.22693 -0.22686 0.22683 R7 R6 R8 R15 R17 1 0.22683 0.13822 0.13817 -0.13809 -0.13801 RFO step: Lambda0=2.587166592D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R8 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R9 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00016 0.00016 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A4 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A7 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A10 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A30 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A32 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A39 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D3 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D4 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D7 1.11330 0.00000 0.00000 0.00006 0.00006 1.11336 D8 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D13 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D18 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D19 1.56681 0.00000 0.00000 0.00006 0.00006 1.56687 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D25 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D26 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D27 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D28 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D29 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D31 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D32 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11330 0.00000 0.00000 0.00006 0.00006 1.11336 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D37 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D38 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D41 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D42 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.758692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5076 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7983 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.1889 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4131 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2715 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9511 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6353 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9646 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6352 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4131 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7982 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.1888 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4235 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.126 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5076 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.1889 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4132 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7983 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4236 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2715 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.9511 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.126 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4131 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2715 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4234 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5759 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4311 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6156 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1817 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7716 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7876 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1657 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.9909 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9623 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0214 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5758 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.431 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1817 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7876 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.9909 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6225 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7716 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1657 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9624 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0214 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1818 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7876 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1657 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.991 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9623 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.5759 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.4311 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6157 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7876 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.9909 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.5758 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.431 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7716 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1657 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9624 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6225 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951663 -1.219053 0.246985 2 1 0 1.309109 -2.145856 -0.201469 3 1 0 0.823694 -1.300243 1.324971 4 6 0 1.429362 -0.000655 -0.271040 5 6 0 0.952788 1.218198 0.246953 6 1 0 1.813417 -0.000845 -1.291714 7 1 0 1.311089 2.144659 -0.201526 8 1 0 0.824893 1.299536 1.324936 9 6 0 -0.951709 1.219070 -0.247013 10 1 0 -1.309155 2.145873 0.201440 11 1 0 -0.823740 1.300260 -1.324999 12 6 0 -1.429408 0.000672 0.271012 13 6 0 -0.952835 -1.218180 -0.246981 14 1 0 -1.813463 0.000862 1.291687 15 1 0 -1.311135 -2.144641 0.201497 16 1 0 -0.824939 -1.299517 -1.324964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149695 2.145463 0.000000 5 C 2.437251 3.412463 2.742504 1.407494 0.000000 6 H 2.143419 2.458462 3.084644 1.090539 2.143419 7 H 3.412463 4.290515 3.799355 2.149696 1.089882 8 H 2.742506 3.799355 2.599779 2.145464 1.088587 9 C 3.132300 4.054146 3.459787 2.675407 1.967514 10 H 4.054146 5.043470 4.205601 3.511452 2.445208 11 H 3.459787 4.205601 4.061895 2.807076 2.373567 12 C 2.675407 3.511452 2.807076 2.909706 2.675408 13 C 1.967515 2.445208 2.373567 2.675408 3.132300 14 H 3.197736 4.072882 2.940847 3.599726 3.197737 15 H 2.445207 2.651050 2.555914 3.511452 4.054146 16 H 2.373566 2.555914 3.120921 2.807076 3.459787 6 7 8 9 10 6 H 0.000000 7 H 2.458461 0.000000 8 H 3.084644 1.811273 0.000000 9 C 3.197736 2.445207 2.373566 0.000000 10 H 4.072882 2.651049 2.555913 1.089882 0.000000 11 H 2.940847 2.555914 3.120921 1.088587 1.811273 12 C 3.599727 3.511452 2.807076 1.407494 2.149695 13 C 3.197737 4.054146 3.459788 2.437250 3.412463 14 H 4.452890 4.072883 2.940847 2.143419 2.458462 15 H 4.072883 5.043469 4.205602 3.412463 4.290515 16 H 2.940846 4.205600 4.061895 2.742504 3.799354 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 C 2.742504 1.407494 0.000000 14 H 3.084644 1.090539 2.143419 0.000000 15 H 3.799354 2.149695 1.089882 2.458461 0.000000 16 H 2.599777 2.145463 1.088587 3.084644 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254202 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331185 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191536 16 1 0 0.814244 1.299885 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148357 4.0709487 2.4592826 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552865 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552865 -0.028095 -0.033089 4.831598 0.552864 0.377857 5 C -0.047611 0.005478 -0.008052 0.552864 5.092114 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616933 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040064 0.148789 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009393 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040064 0.002173 -0.007663 -0.055274 -0.040063 -0.000547 13 C 0.148788 -0.009393 -0.023418 -0.040063 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009393 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040064 0.002173 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148789 -0.009393 -0.023418 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009393 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009393 -0.023418 5.092115 0.359563 0.375396 0.552864 10 H -0.000788 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552864 -0.028095 -0.033089 4.831598 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148788 -0.001121 -0.009393 -0.023418 2 H -0.009393 -0.000048 -0.000788 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552865 0.377857 -0.028095 -0.033089 13 C 5.092114 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150902 4 C -0.045886 5 C -0.330029 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045886 13 C -0.330028 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 5 C -0.034490 9 C -0.034491 12 C 0.068981 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7136 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0120 YYYY= -319.8152 ZZZZ= -91.2950 XXXY= 0.0002 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306287983578D+02 E-N=-1.003392790331D+03 KE= 2.321957706932D+02 1|1|UNPC-CHWS-LAP80|FTS|RB3LYP|6-31G(d)|C6H10|NHT10|31-Oct-2012|0||# o pt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Chair631g||0, 1|C,0.9516631538,-1.2190525383,0.2469849811|H,1.3091093441,-2.14585583 4,-0.2014688205|H,0.8236942245,-1.3002426619,1.3249708743|C,1.42936207 02,-0.0006545128,-0.2710395506|C,0.9527883594,1.2181978269,0.246952825 5|H,1.8134173892,-0.0008448467,-1.2917142184|H,1.3110885788,2.14465916 62,-0.2015263809|H,0.8248928199,1.2995356646,1.3249364204|C,-0.9517089 714,1.2190699434,-0.2470130529|H,-1.3091553025,2.1458734222,0.20144042 66|H,-0.8237400071,1.3002597649,-1.3249990976|C,-1.4294080555,0.000671 9465,0.2710118587|C,-0.9528345759,-1.2181798678,-0.2469809468|H,-1.813 4630983,0.0008624375,1.2916866521|H,-1.3111350283,-2.1446413129,0.2014 974314|H,-0.8249389009,-1.2995165979,-1.3249644024||Version=EM64W-G09R evC.01|State=1-A|HF=-234.556983|RMSD=5.063e-009|RMSF=1.243e-005|Dipole =-0.0000007,-0.0000001,0.|Quadrupole=-3.2149545,1.9223077,1.2926467,0. 0023543,-1.2079386,0.0005491|PG=C01 [X(C6H10)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 12:49:09 2012.