Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42443/Gau-11674.inp -scrdir=/home/scan-user-1/run/42443/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 11675. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 24-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5377207.cx1/rwf --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32761 0.6859 -0.27417 C -0.35987 1.42043 0.47454 C -0.35984 -1.42043 0.47454 C -1.3276 -0.68593 -0.27416 H -0.33247 -2.50164 0.35259 H -0.33252 2.50164 0.35257 C 1.4916 -0.72124 -0.22781 C 1.49158 0.72126 -0.22779 H 2.12512 -1.2161 0.50574 H 2.12509 1.21613 0.50577 H 1.48822 1.21989 -1.19328 H 1.48822 -1.21983 -1.19331 H -0.16193 -1.10788 1.49783 H -0.16196 1.1079 1.49782 H -1.9436 1.21685 -0.99831 H -1.94359 -1.2169 -0.9983 The following ModRedundant input section has been read: B 2 8 D B 3 7 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4271 estimate D2E/DX2 ! ! R2 R(1,4) 1.3718 estimate D2E/DX2 ! ! R3 R(1,15) 1.0889 estimate D2E/DX2 ! ! R4 R(2,6) 1.0884 estimate D2E/DX2 ! ! R5 R(2,8) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R6 R(2,10) 2.4935 estimate D2E/DX2 ! ! R7 R(2,11) 2.4975 estimate D2E/DX2 ! ! R8 R(2,14) 1.0881 estimate D2E/DX2 ! ! R9 R(3,4) 1.4271 estimate D2E/DX2 ! ! R10 R(3,5) 1.0884 estimate D2E/DX2 ! ! R11 R(3,7) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,9) 2.4935 estimate D2E/DX2 ! ! R13 R(3,12) 2.4975 estimate D2E/DX2 ! ! R14 R(3,13) 1.0881 estimate D2E/DX2 ! ! R15 R(4,16) 1.0889 estimate D2E/DX2 ! ! R16 R(5,7) 2.6142 estimate D2E/DX2 ! ! R17 R(6,8) 2.6142 estimate D2E/DX2 ! ! R18 R(7,8) 1.4425 estimate D2E/DX2 ! ! R19 R(7,9) 1.0883 estimate D2E/DX2 ! ! R20 R(7,12) 1.0866 estimate D2E/DX2 ! ! R21 R(7,13) 2.421 estimate D2E/DX2 ! ! R22 R(8,10) 1.0883 estimate D2E/DX2 ! ! R23 R(8,11) 1.0866 estimate D2E/DX2 ! ! R24 R(8,14) 2.421 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9769 estimate D2E/DX2 ! ! A2 A(2,1,15) 118.7853 estimate D2E/DX2 ! ! A3 A(4,1,15) 119.1832 estimate D2E/DX2 ! ! A4 A(1,2,6) 118.0049 estimate D2E/DX2 ! ! A5 A(1,2,8) 104.5387 estimate D2E/DX2 ! ! A6 A(1,2,10) 129.8056 estimate D2E/DX2 ! ! A7 A(1,2,11) 96.322 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.9618 estimate D2E/DX2 ! ! A9 A(6,2,10) 93.3108 estimate D2E/DX2 ! ! A10 A(6,2,11) 89.2173 estimate D2E/DX2 ! ! A11 A(6,2,14) 112.7149 estimate D2E/DX2 ! ! A12 A(10,2,11) 42.6372 estimate D2E/DX2 ! ! A13 A(10,2,14) 77.4921 estimate D2E/DX2 ! ! A14 A(11,2,14) 118.0583 estimate D2E/DX2 ! ! A15 A(4,3,5) 118.005 estimate D2E/DX2 ! ! A16 A(4,3,7) 104.5387 estimate D2E/DX2 ! ! A17 A(4,3,9) 129.8055 estimate D2E/DX2 ! ! A18 A(4,3,12) 96.3209 estimate D2E/DX2 ! ! A19 A(4,3,13) 117.9619 estimate D2E/DX2 ! ! A20 A(5,3,9) 93.3102 estimate D2E/DX2 ! ! A21 A(5,3,12) 89.2181 estimate D2E/DX2 ! ! A22 A(5,3,13) 112.7148 estimate D2E/DX2 ! ! A23 A(9,3,12) 42.6373 estimate D2E/DX2 ! ! A24 A(9,3,13) 77.4926 estimate D2E/DX2 ! ! A25 A(12,3,13) 118.0585 estimate D2E/DX2 ! ! A26 A(1,4,3) 120.9769 estimate D2E/DX2 ! ! A27 A(1,4,16) 119.1832 estimate D2E/DX2 ! ! A28 A(3,4,16) 118.7852 estimate D2E/DX2 ! ! A29 A(3,7,8) 109.4471 estimate D2E/DX2 ! ! A30 A(5,7,8) 132.9255 estimate D2E/DX2 ! ! A31 A(5,7,9) 86.9533 estimate D2E/DX2 ! ! A32 A(5,7,12) 83.2586 estimate D2E/DX2 ! ! A33 A(5,7,13) 41.9636 estimate D2E/DX2 ! ! A34 A(8,7,9) 117.0467 estimate D2E/DX2 ! ! A35 A(8,7,12) 117.3125 estimate D2E/DX2 ! ! A36 A(8,7,13) 99.1886 estimate D2E/DX2 ! ! A37 A(9,7,12) 113.0837 estimate D2E/DX2 ! ! A38 A(9,7,13) 81.0559 estimate D2E/DX2 ! ! A39 A(12,7,13) 123.9112 estimate D2E/DX2 ! ! A40 A(2,8,7) 109.448 estimate D2E/DX2 ! ! A41 A(6,8,7) 132.9262 estimate D2E/DX2 ! ! A42 A(6,8,10) 86.9534 estimate D2E/DX2 ! ! A43 A(6,8,11) 83.2567 estimate D2E/DX2 ! ! A44 A(6,8,14) 41.9635 estimate D2E/DX2 ! ! A45 A(7,8,10) 117.0476 estimate D2E/DX2 ! ! A46 A(7,8,11) 117.3135 estimate D2E/DX2 ! ! A47 A(7,8,14) 99.1902 estimate D2E/DX2 ! ! A48 A(10,8,11) 113.0818 estimate D2E/DX2 ! ! A49 A(10,8,14) 81.0554 estimate D2E/DX2 ! ! A50 A(11,8,14) 123.9098 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 173.2348 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 56.1609 estimate D2E/DX2 ! ! D3 D(4,1,2,10) 51.3422 estimate D2E/DX2 ! ! D4 D(4,1,2,11) 80.75 estimate D2E/DX2 ! ! D5 D(4,1,2,14) -45.7348 estimate D2E/DX2 ! ! D6 D(15,1,2,6) 5.0748 estimate D2E/DX2 ! ! D7 D(15,1,2,8) -111.999 estimate D2E/DX2 ! ! D8 D(15,1,2,10) -116.8177 estimate D2E/DX2 ! ! D9 D(15,1,2,11) -87.4099 estimate D2E/DX2 ! ! D10 D(15,1,2,14) 146.1053 estimate D2E/DX2 ! ! D11 D(2,1,4,3) -0.0003 estimate D2E/DX2 ! ! D12 D(2,1,4,16) -168.1139 estimate D2E/DX2 ! ! D13 D(15,1,4,3) 168.1133 estimate D2E/DX2 ! ! D14 D(15,1,4,16) -0.0002 estimate D2E/DX2 ! ! D15 D(1,2,8,7) -49.0444 estimate D2E/DX2 ! ! D16 D(5,3,4,1) -173.2348 estimate D2E/DX2 ! ! D17 D(5,3,4,16) -5.0749 estimate D2E/DX2 ! ! D18 D(7,3,4,1) -56.1613 estimate D2E/DX2 ! ! D19 D(7,3,4,16) 111.9986 estimate D2E/DX2 ! ! D20 D(9,3,4,1) -51.343 estimate D2E/DX2 ! ! D21 D(9,3,4,16) 116.8169 estimate D2E/DX2 ! ! D22 D(12,3,4,1) -80.7496 estimate D2E/DX2 ! ! D23 D(12,3,4,16) 87.4103 estimate D2E/DX2 ! ! D24 D(13,3,4,1) 45.7347 estimate D2E/DX2 ! ! D25 D(13,3,4,16) -146.1054 estimate D2E/DX2 ! ! D26 D(4,3,7,8) 49.0464 estimate D2E/DX2 ! ! D27 D(3,7,8,2) -0.0012 estimate D2E/DX2 ! ! D28 D(3,7,8,6) -3.1259 estimate D2E/DX2 ! ! D29 D(3,7,8,10) 110.0397 estimate D2E/DX2 ! ! D30 D(3,7,8,11) -110.5752 estimate D2E/DX2 ! ! D31 D(3,7,8,14) 25.4471 estimate D2E/DX2 ! ! D32 D(5,7,8,2) 3.1225 estimate D2E/DX2 ! ! D33 D(5,7,8,6) -0.0023 estimate D2E/DX2 ! ! D34 D(5,7,8,10) 113.1633 estimate D2E/DX2 ! ! D35 D(5,7,8,11) -107.4515 estimate D2E/DX2 ! ! D36 D(5,7,8,14) 28.5707 estimate D2E/DX2 ! ! D37 D(9,7,8,2) -110.0412 estimate D2E/DX2 ! ! D38 D(9,7,8,6) -113.1659 estimate D2E/DX2 ! ! D39 D(9,7,8,10) -0.0003 estimate D2E/DX2 ! ! D40 D(9,7,8,11) 139.3848 estimate D2E/DX2 ! ! D41 D(9,7,8,14) -84.5929 estimate D2E/DX2 ! ! D42 D(12,7,8,2) 110.573 estimate D2E/DX2 ! ! D43 D(12,7,8,6) 107.4482 estimate D2E/DX2 ! ! D44 D(12,7,8,10) -139.3862 estimate D2E/DX2 ! ! D45 D(12,7,8,11) -0.0011 estimate D2E/DX2 ! ! D46 D(12,7,8,14) 136.0212 estimate D2E/DX2 ! ! D47 D(13,7,8,2) -25.4489 estimate D2E/DX2 ! ! D48 D(13,7,8,6) -28.5737 estimate D2E/DX2 ! ! D49 D(13,7,8,10) 84.5919 estimate D2E/DX2 ! ! D50 D(13,7,8,11) -136.023 estimate D2E/DX2 ! ! D51 D(13,7,8,14) -0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.327615 0.685903 -0.274170 2 6 0 -0.359874 1.420434 0.474536 3 6 0 -0.359845 -1.420434 0.474545 4 6 0 -1.327603 -0.685929 -0.274163 5 1 0 -0.332473 -2.501642 0.352592 6 1 0 -0.332524 2.501638 0.352572 7 6 0 1.491595 -0.721244 -0.227809 8 6 0 1.491582 0.721262 -0.227793 9 1 0 2.125119 -1.216103 0.505744 10 1 0 2.125090 1.216132 0.505773 11 1 0 1.488216 1.219892 -1.193278 12 1 0 1.488221 -1.219833 -1.193312 13 1 0 -0.161934 -1.107882 1.497825 14 1 0 -0.161965 1.107895 1.497821 15 1 0 -1.943605 1.216853 -0.998314 16 1 0 -1.943586 -1.216897 -0.998299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427101 0.000000 3 C 2.435941 2.840868 0.000000 4 C 1.371832 2.435941 1.427101 0.000000 5 H 3.397585 3.924067 1.088408 2.163312 0.000000 6 H 2.163308 1.088405 3.924063 3.397581 5.003280 7 C 3.151215 2.916850 2.099999 2.819800 2.614174 8 C 2.819800 2.099999 2.916833 3.151212 3.748484 9 H 4.018366 3.623188 2.493546 3.579194 2.777738 10 H 3.579193 2.493544 3.623169 4.018360 4.459252 11 H 3.009785 2.497450 3.628813 3.522181 4.422040 12 H 3.522156 3.628799 2.497465 3.009775 2.710679 13 H 2.777849 2.734718 1.088099 2.162585 1.811963 14 H 2.162584 1.088100 2.734721 2.777849 3.790697 15 H 1.088915 2.172311 3.410702 2.127070 4.271755 16 H 2.127071 3.410703 2.172311 1.088915 2.463973 6 7 8 9 10 6 H 0.000000 7 C 3.748496 0.000000 8 C 2.614178 1.442506 0.000000 9 H 4.459268 1.088273 2.166293 0.000000 10 H 2.777744 2.166307 1.088278 2.432235 0.000000 11 H 2.710649 2.167983 1.086649 3.037498 1.814497 12 H 4.422014 1.086645 2.167968 1.814510 3.037502 13 H 3.790691 2.421046 3.009591 2.495305 3.408180 14 H 1.811962 3.009620 2.421042 3.408216 2.495294 15 H 2.463969 4.018768 3.555252 4.973528 4.337805 16 H 4.271752 3.555249 4.018770 4.337800 4.973528 11 12 13 14 15 11 H 0.000000 12 H 2.439725 0.000000 13 H 3.922189 3.158760 0.000000 14 H 3.158743 3.922197 2.215777 0.000000 15 H 3.437355 4.213417 3.848305 3.068681 0.000000 16 H 4.213456 3.437344 3.068681 3.848304 2.433749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327615 0.685903 -0.274170 2 6 0 -0.359874 1.420434 0.474536 3 6 0 -0.359845 -1.420434 0.474545 4 6 0 -1.327603 -0.685929 -0.274163 5 1 0 -0.332473 -2.501642 0.352592 6 1 0 -0.332524 2.501638 0.352572 7 6 0 1.491595 -0.721244 -0.227809 8 6 0 1.491582 0.721262 -0.227793 9 1 0 2.125119 -1.216103 0.505744 10 1 0 2.125090 1.216132 0.505773 11 1 0 1.488216 1.219892 -1.193278 12 1 0 1.488221 -1.219833 -1.193312 13 1 0 -0.161934 -1.107882 1.497825 14 1 0 -0.161965 1.107895 1.497821 15 1 0 -1.943605 1.216853 -0.998314 16 1 0 -1.943586 -1.216897 -0.998299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006129 3.6406452 2.3345364 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 225.4985037154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553096880 A.U. after 13 cycles Convg = 0.2949D-08 -V/T = 2.0112 ********************************************************************** 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 -- -10.18974 -10.18972 -10.18918 -10.18879 -10.17326 Alpha occ. eigenvalues -- -10.17261 -0.79914 -0.73428 -0.70438 -0.61832 Alpha occ. eigenvalues -- -0.57742 -0.51018 -0.48148 -0.45515 -0.41142 Alpha occ. eigenvalues -- -0.39435 -0.39249 -0.36037 -0.35635 -0.33516 Alpha occ. eigenvalues -- -0.33300 -0.23245 -0.21730 Alpha virt. eigenvalues -- 0.01111 0.01480 0.09785 0.11423 0.13558 Alpha virt. eigenvalues -- 0.14126 0.14806 0.15178 0.17594 0.20313 Alpha virt. eigenvalues -- 0.20716 0.23948 0.25020 0.27375 0.30113 Alpha virt. eigenvalues -- 0.37052 0.40885 0.48120 0.49748 0.52288 Alpha virt. eigenvalues -- 0.55860 0.58072 0.58547 0.61590 0.62079 Alpha virt. eigenvalues -- 0.64055 0.66267 0.68125 0.69625 0.74357 Alpha virt. eigenvalues -- 0.74868 0.81375 0.82988 0.85710 0.86171 Alpha virt. eigenvalues -- 0.86674 0.87975 0.89225 0.93792 0.94805 Alpha virt. eigenvalues -- 0.96048 0.97842 0.98667 1.03199 1.08383 Alpha virt. eigenvalues -- 1.13626 1.15446 1.24748 1.31004 1.39566 Alpha virt. eigenvalues -- 1.40715 1.49074 1.53659 1.60764 1.62407 Alpha virt. eigenvalues -- 1.74019 1.78070 1.84291 1.90859 1.91734 Alpha virt. eigenvalues -- 1.97838 2.01010 2.03327 2.04229 2.06824 Alpha virt. eigenvalues -- 2.09793 2.15673 2.19313 2.19402 2.24631 Alpha virt. eigenvalues -- 2.25656 2.28731 2.39277 2.48280 2.57706 Alpha virt. eigenvalues -- 2.58204 2.59732 2.61255 2.66407 2.85416 Alpha virt. eigenvalues -- 3.01789 4.11024 4.22463 4.27574 4.28841 Alpha virt. eigenvalues -- 4.44870 4.55386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811337 0.487874 -0.045462 0.617104 0.005673 -0.028589 2 C 0.487874 5.089447 -0.031261 -0.045462 0.000498 0.361819 3 C -0.045462 -0.031261 5.089445 0.487874 0.361819 0.000498 4 C 0.617104 -0.045462 0.487874 4.811338 -0.028589 0.005673 5 H 0.005673 0.000498 0.361819 -0.028589 0.579525 -0.000012 6 H -0.028589 0.361819 0.000498 0.005673 -0.000012 0.579524 7 C -0.026010 -0.018842 0.193352 -0.017644 -0.010469 0.001334 8 C -0.017644 0.193351 -0.018843 -0.026010 0.001334 -0.010469 9 H 0.000688 0.001339 -0.013873 0.000743 0.000550 -0.000042 10 H 0.000743 -0.013873 0.001339 0.000688 -0.000042 0.000550 11 H -0.002856 -0.014305 0.001241 0.000978 -0.000043 -0.000837 12 H 0.000978 0.001241 -0.014304 -0.002856 -0.000837 -0.000043 13 H -0.012314 0.004982 0.369566 -0.030771 -0.041251 -0.000079 14 H -0.030771 0.369567 0.004982 -0.012314 -0.000079 -0.041251 15 H 0.370276 -0.059234 0.006586 -0.044631 -0.000150 -0.006626 16 H -0.044631 0.006586 -0.059234 0.370276 -0.006626 -0.000150 7 8 9 10 11 12 1 C -0.026010 -0.017644 0.000688 0.000743 -0.002856 0.000978 2 C -0.018842 0.193351 0.001339 -0.013873 -0.014305 0.001241 3 C 0.193352 -0.018843 -0.013873 0.001339 0.001241 -0.014304 4 C -0.017644 -0.026010 0.000743 0.000688 0.000978 -0.002856 5 H -0.010469 0.001334 0.000550 -0.000042 -0.000043 -0.000837 6 H 0.001334 -0.010469 -0.000042 0.000550 -0.000837 -0.000043 7 C 5.047404 0.470392 0.371615 -0.037139 -0.035133 0.379621 8 C 0.470392 5.047409 -0.037139 0.371614 0.379620 -0.035134 9 H 0.371615 -0.037139 0.576514 -0.008187 0.004638 -0.040634 10 H -0.037139 0.371614 -0.008187 0.576518 -0.040636 0.004638 11 H -0.035133 0.379620 0.004638 -0.040636 0.561366 -0.008264 12 H 0.379621 -0.035134 -0.040634 0.004638 -0.008264 0.561363 13 H -0.020608 -0.006255 -0.002227 0.000517 0.000004 0.001470 14 H -0.006255 -0.020608 0.000517 -0.002228 0.001470 0.000004 15 H -0.000120 0.001526 0.000007 -0.000057 0.000294 0.000007 16 H 0.001526 -0.000120 -0.000057 0.000007 0.000007 0.000294 13 14 15 16 1 C -0.012314 -0.030771 0.370276 -0.044631 2 C 0.004982 0.369567 -0.059234 0.006586 3 C 0.369566 0.004982 0.006586 -0.059234 4 C -0.030771 -0.012314 -0.044631 0.370276 5 H -0.041251 -0.000079 -0.000150 -0.006626 6 H -0.000079 -0.041251 -0.006626 -0.000150 7 C -0.020608 -0.006255 -0.000120 0.001526 8 C -0.006255 -0.020608 0.001526 -0.000120 9 H -0.002227 0.000517 0.000007 -0.000057 10 H 0.000517 -0.002228 -0.000057 0.000007 11 H 0.000004 0.001470 0.000294 0.000007 12 H 0.001470 0.000004 0.000007 0.000294 13 H 0.570969 0.005616 -0.000051 0.004920 14 H 0.005616 0.570968 0.004920 -0.000051 15 H -0.000051 0.004920 0.615044 -0.008725 16 H 0.004920 -0.000051 -0.008725 0.615044 Mulliken atomic charges: 1 1 C -0.086396 2 C -0.333727 3 C -0.333726 4 C -0.086397 5 H 0.138699 6 H 0.138699 7 C -0.293025 8 C -0.293026 9 H 0.145548 10 H 0.145546 11 H 0.152454 12 H 0.152455 13 H 0.155513 14 H 0.155513 15 H 0.120934 16 H 0.120934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034538 2 C -0.039514 3 C -0.039513 4 C 0.034537 7 C 0.004979 8 C 0.004975 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 601.4395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5106 Y= 0.0000 Z= -0.0157 Tot= 0.5108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3958 YY= -36.1619 ZZ= -37.0548 XY= 0.0000 XZ= 1.9001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8583 YY= 1.3756 ZZ= 0.4827 XY= 0.0000 XZ= 1.9001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8608 YYY= 0.0001 ZZZ= 0.5436 XYY= -0.0844 XXY= 0.0000 XXZ= -2.3426 XZZ= 1.1379 YZZ= 0.0000 YYZ= -1.2524 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -402.1854 YYYY= -315.6742 ZZZZ= -101.1206 XXXY= -0.0003 XXXZ= 14.6807 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.8465 ZZZY= 0.0001 XXYY= -118.4466 XXZZ= -79.8728 YYZZ= -71.7701 XXYZ= 0.0000 YYXZ= 3.3720 ZZXY= -0.0001 N-N= 2.254985037154D+02 E-N=-9.929752343527D+02 KE= 2.319475536410D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014278 0.000073227 0.000025298 2 6 0.026278976 -0.009984586 -0.009963974 3 6 0.026279083 0.009981728 -0.009965118 4 6 0.000014428 -0.000073623 0.000025227 5 1 -0.000001888 -0.000013557 -0.000010002 6 1 -0.000001305 0.000015833 -0.000010214 7 6 -0.026299923 -0.009875274 0.009952322 8 6 -0.026297115 0.009882705 0.009950843 9 1 -0.000003107 -0.000013564 0.000000353 10 1 -0.000004634 0.000010256 -0.000000042 11 1 0.000004025 -0.000002428 0.000010749 12 1 0.000004578 -0.000000986 0.000010014 13 1 0.000010300 -0.000007852 -0.000006894 14 1 0.000010036 0.000008039 -0.000006986 15 1 -0.000003957 -0.000011043 -0.000005720 16 1 -0.000003775 0.000011126 -0.000005856 ------------------------------------------------------------------- Cartesian Forces: Max 0.026299923 RMS 0.008606661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010387392 RMS 0.002226100 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00017975 RMS(Int)= 0.00036852 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327297 0.685708 -0.274195 2 6 0 -0.359444 1.420237 0.474459 3 6 0 -0.359940 -1.420485 0.474576 4 6 0 -1.327530 -0.686062 -0.274218 5 1 0 -0.332537 -2.501689 0.352684 6 1 0 -0.332446 2.501703 0.352523 7 6 0 1.491338 -0.721101 -0.227795 8 6 0 1.491249 0.721467 -0.227742 9 1 0 2.124970 -1.215944 0.505729 10 1 0 2.125118 1.216199 0.505922 11 1 0 1.488010 1.219994 -1.193441 12 1 0 1.487965 -1.219699 -1.193336 13 1 0 -0.162071 -1.107877 1.497878 14 1 0 -0.161800 1.107794 1.497910 15 1 0 -1.943254 1.216758 -0.998293 16 1 0 -1.943533 -1.216959 -0.998389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427149 0.000000 3 C 2.435670 2.840723 0.000000 4 C 1.371770 2.436022 1.426990 0.000000 5 H 3.397356 3.923909 1.088398 2.163220 0.000000 6 H 2.163409 1.088653 3.924183 3.397770 5.003392 7 C 3.150550 2.916141 2.099927 2.819467 2.614186 8 C 2.819155 2.099150 2.916866 3.151001 3.748576 9 H 4.017799 3.622532 2.493509 3.578945 2.777751 10 H 3.578990 2.493124 3.623341 4.018456 4.459399 11 H 3.009389 2.497013 3.628957 3.522113 4.422196 12 H 3.521519 3.628185 2.497398 3.009411 2.710701 13 H 2.777578 2.734539 1.088128 2.162532 1.811971 14 H 2.162612 1.088179 2.734715 2.777999 3.790654 15 H 1.088915 2.172293 3.410466 2.126999 4.271581 16 H 2.127052 3.410781 2.172284 1.088915 2.463988 6 7 8 9 10 6 H 0.000000 7 C 3.748255 0.000000 8 C 2.613773 1.442567 0.000000 9 H 4.459065 1.088309 2.166366 0.000000 10 H 2.777710 2.166367 1.088491 2.432143 0.000000 11 H 2.710506 2.168025 1.086791 3.037546 1.814871 12 H 4.421811 1.086684 2.168066 1.814555 3.037605 13 H 3.790769 2.421012 3.009606 2.495315 3.408305 14 H 1.812185 3.009281 2.420681 3.407858 2.495153 15 H 2.463836 4.018132 3.554556 4.972984 4.337547 16 H 4.271886 3.555000 4.018596 4.337636 4.973644 11 12 13 14 15 11 H 0.000000 12 H 2.439693 0.000000 13 H 3.922365 3.158759 0.000000 14 H 3.158771 3.921958 2.215671 0.000000 15 H 3.436810 4.212794 3.848040 3.068628 0.000000 16 H 4.213344 3.437032 3.068689 3.848448 2.433718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326420 0.687457 -0.274188 2 6 0 -0.357613 1.420728 0.474466 3 6 0 -0.361800 -1.419992 0.474582 4 6 0 -1.328434 -0.684312 -0.274212 5 1 0 -0.335801 -2.501230 0.352691 6 1 0 -0.329211 2.502157 0.352529 7 6 0 1.490385 -0.723013 -0.227788 8 6 0 1.492170 0.719554 -0.227736 9 1 0 2.123374 -1.218679 0.505735 10 1 0 2.126682 1.213462 0.505929 11 1 0 1.489578 1.218084 -1.193435 12 1 0 1.486364 -1.221607 -1.193330 13 1 0 -0.163525 -1.107641 1.497884 14 1 0 -0.160376 1.108028 1.497916 15 1 0 -1.941687 1.219307 -0.998286 16 1 0 -1.945127 -1.214409 -0.998382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007658 3.6416697 2.3350221 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 225.5100097130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553148741 A.U. after 9 cycles Convg = 0.4950D-08 -V/T = 2.0112 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 -0.000053566 0.000098841 -0.000013420 2 6 0.026341118 -0.009861486 -0.009944457 3 6 0.026401194 0.009943884 -0.009912065 4 6 -0.000039893 -0.000008202 -0.000014663 5 1 0.000004955 -0.000021813 -0.000008862 6 1 0.000007678 -0.000147191 0.000010816 7 6 -0.026312445 -0.009965744 0.009965091 8 6 -0.026277684 0.010000034 0.009990322 9 1 -0.000006883 -0.000000381 -0.000022111 10 1 -0.000078751 -0.000037353 -0.000114141 11 1 0.000022967 -0.000031069 0.000102809 12 1 0.000013402 0.000014382 0.000031877 13 1 -0.000003924 -0.000016811 -0.000019087 14 1 -0.000002638 0.000031604 -0.000045783 15 1 -0.000007748 -0.000009918 -0.000005746 16 1 -0.000007781 0.000011224 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.026401194 RMS 0.008618672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010400444 RMS 0.002223939 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00017975 RMS(Int)= 0.00036852 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327542 0.686037 -0.274225 2 6 0 -0.359970 1.420485 0.474567 3 6 0 -0.359414 -1.420238 0.474468 4 6 0 -1.327284 -0.685734 -0.274189 5 1 0 -0.332395 -2.501707 0.352543 6 1 0 -0.332588 2.501684 0.352664 7 6 0 1.491262 -0.721450 -0.227759 8 6 0 1.491324 0.721118 -0.227778 9 1 0 2.125148 -1.216170 0.505893 10 1 0 2.124941 1.215973 0.505758 11 1 0 1.487960 1.219758 -1.193302 12 1 0 1.488014 -1.219935 -1.193475 13 1 0 -0.161769 -1.107781 1.497914 14 1 0 -0.162102 1.107890 1.497874 15 1 0 -1.943552 1.216915 -0.998403 16 1 0 -1.943235 -1.216803 -0.998278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426990 0.000000 3 C 2.436022 2.840723 0.000000 4 C 1.371770 2.435670 1.427149 0.000000 5 H 3.397774 3.924187 1.088656 2.163413 0.000000 6 H 2.163215 1.088394 3.923905 3.397352 5.003392 7 C 3.151005 2.916883 2.099150 2.819155 2.613770 8 C 2.819467 2.099927 2.916125 3.150546 3.748243 9 H 4.018462 3.623360 2.493126 3.578991 2.777704 10 H 3.578944 2.493507 3.622513 4.017793 4.459049 11 H 3.009421 2.497384 3.628199 3.521544 4.421836 12 H 3.522088 3.628943 2.497028 3.009380 2.710535 13 H 2.778000 2.734712 1.088179 2.162613 1.812186 14 H 2.162531 1.088128 2.734542 2.777578 3.790775 15 H 1.088915 2.172284 3.410780 2.127051 4.271889 16 H 2.127000 3.410467 2.172293 1.088915 2.463839 6 7 8 9 10 6 H 0.000000 7 C 3.748588 0.000000 8 C 2.614189 1.442567 0.000000 9 H 4.459415 1.088487 2.166354 0.000000 10 H 2.777758 2.166380 1.088314 2.432143 0.000000 11 H 2.710672 2.168080 1.086688 3.037601 1.814542 12 H 4.422170 1.086787 2.168010 1.814884 3.037551 13 H 3.790649 2.420684 3.009252 2.495164 3.407822 14 H 1.811970 3.009635 2.421009 3.408341 2.495304 15 H 2.463984 4.018594 3.555004 4.973643 4.337641 16 H 4.271577 3.554553 4.018134 4.337542 4.972984 11 12 13 14 15 11 H 0.000000 12 H 2.439693 0.000000 13 H 3.921950 3.158788 0.000000 14 H 3.158742 3.922373 2.215671 0.000000 15 H 3.437044 4.213305 3.848449 3.068688 0.000000 16 H 4.212833 3.436799 3.068629 3.848039 2.433718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328447 -0.684287 -0.274218 2 6 0 0.361829 -1.419991 0.474574 3 6 0 0.357583 1.420728 0.474475 4 6 0 1.326407 0.687482 -0.274182 5 1 0 0.329159 2.502162 0.352549 6 1 0 0.335852 -2.501225 0.352670 7 6 0 -1.492183 0.719536 -0.227753 8 6 0 -1.490371 -0.723030 -0.227771 9 1 0 -2.126711 1.213433 0.505899 10 1 0 -2.123344 -1.218708 0.505764 11 1 0 -1.486360 -1.221665 -1.193296 12 1 0 -1.489583 1.218026 -1.193469 13 1 0 0.160345 1.108015 1.497921 14 1 0 0.163556 -1.107654 1.497880 15 1 0 1.945146 -1.214365 -0.998397 16 1 0 1.941667 1.219351 -0.998272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007658 3.6416697 2.3350221 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 225.5100096718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553148739 A.U. after 14 cycles Convg = 0.4732D-08 -V/T = 2.0112 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 -0.000040050 0.000007767 -0.000014585 2 6 0.026401083 -0.009946750 -0.009910914 3 6 0.026341187 0.009858652 -0.009945616 4 6 -0.000053378 -0.000099248 -0.000013476 5 1 0.000007095 0.000149469 0.000011028 6 1 0.000005537 0.000024107 -0.000009076 7 6 -0.026280495 -0.009992608 0.009991791 8 6 -0.026309630 0.009973157 0.009963610 9 1 -0.000077227 0.000034049 -0.000113748 10 1 -0.000008405 -0.000002921 -0.000022499 11 1 0.000012849 -0.000017793 0.000032607 12 1 0.000023522 0.000027657 0.000102085 13 1 -0.000002371 -0.000031420 -0.000045698 14 1 -0.000004186 0.000017001 -0.000019182 15 1 -0.000007966 -0.000011129 -0.000000449 16 1 -0.000007562 0.000010009 -0.000005877 ------------------------------------------------------------------- Cartesian Forces: Max 0.026401083 RMS 0.008618669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010400832 RMS 0.002223940 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 -- first step. ITU= 0 Eigenvalues --- -0.01931 0.00408 0.01787 0.01892 0.02028 Eigenvalues --- 0.02471 0.03532 0.03680 0.03874 0.04314 Eigenvalues --- 0.04788 0.05156 0.05488 0.06060 0.06094 Eigenvalues --- 0.09175 0.09350 0.12555 0.12736 0.12875 Eigenvalues --- 0.13705 0.14191 0.14485 0.14851 0.15730 Eigenvalues --- 0.16039 0.17100 0.19291 0.26878 0.26985 Eigenvalues --- 0.29147 0.29463 0.29586 0.30220 0.31218 Eigenvalues --- 0.31316 0.34938 0.34939 0.36733 0.38407 Eigenvalues --- 0.41798 0.48661 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R16 R7 1 -0.39357 -0.39100 -0.24997 -0.24667 -0.22860 R13 R6 R12 R24 R21 1 -0.22340 -0.22073 -0.21789 -0.16118 -0.15540 RFO step: Lambda0=1.564436104D-02 Lambda=-6.09805348D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.01472901 RMS(Int)= 0.00036912 Iteration 2 RMS(Cart)= 0.00027431 RMS(Int)= 0.00022858 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69683 -0.00074 0.00000 -0.02335 -0.02337 2.67346 R2 2.59239 -0.00136 0.00000 0.01167 0.01163 2.60401 R3 2.05775 0.00000 0.00000 -0.00033 -0.00033 2.05742 R4 2.05679 0.00269 0.00000 -0.00075 -0.00073 2.05606 R5 3.96842 -0.01039 0.00000 0.13446 0.13449 4.10291 R6 4.71212 -0.00515 0.00000 0.07313 0.07309 4.78521 R7 4.71950 -0.00568 0.00000 0.07294 0.07308 4.79258 R8 2.05621 0.00121 0.00000 -0.00287 -0.00265 2.05357 R9 2.69683 -0.00075 0.00000 -0.02275 -0.02278 2.67405 R10 2.05679 0.00269 0.00000 -0.00059 -0.00056 2.05623 R11 3.96842 -0.01039 0.00000 0.12306 0.12309 4.09151 R12 4.71212 -0.00515 0.00000 0.06498 0.06494 4.77705 R13 4.71952 -0.00568 0.00000 0.06386 0.06399 4.78352 R14 2.05621 0.00121 0.00000 -0.00283 -0.00260 2.05361 R15 2.05775 0.00000 0.00000 -0.00032 -0.00032 2.05743 R16 4.94007 -0.00442 0.00000 0.08787 0.08784 5.02791 R17 4.94008 -0.00442 0.00000 0.09700 0.09698 5.03706 R18 2.72594 0.00135 0.00000 -0.03081 -0.03077 2.69517 R19 2.05654 0.00282 0.00000 0.00020 0.00028 2.05682 R20 2.05346 0.00203 0.00000 -0.00014 -0.00016 2.05330 R21 4.57511 -0.00445 0.00000 0.04065 0.04043 4.61555 R22 2.05655 0.00282 0.00000 0.00018 0.00025 2.05680 R23 2.05347 0.00203 0.00000 -0.00019 -0.00022 2.05324 R24 4.57511 -0.00445 0.00000 0.04911 0.04888 4.62399 A1 2.11145 -0.00026 0.00000 0.00435 0.00420 2.11565 A2 2.07319 0.00013 0.00000 -0.00316 -0.00311 2.07008 A3 2.08014 0.00017 0.00000 -0.00280 -0.00275 2.07739 A4 2.05957 -0.00122 0.00000 0.01222 0.01189 2.07147 A5 1.82455 -0.00075 0.00000 -0.00162 -0.00163 1.82291 A6 2.26554 0.00028 0.00000 -0.00686 -0.00697 2.25857 A7 1.68114 -0.00142 0.00000 0.00138 0.00132 1.68246 A8 2.05882 -0.00051 0.00000 0.00656 0.00605 2.06487 A9 1.62858 0.00180 0.00000 -0.01486 -0.01467 1.61391 A10 1.55714 0.00147 0.00000 -0.01073 -0.01072 1.54641 A11 1.96725 -0.00056 0.00000 0.01686 0.01615 1.98339 A12 0.74416 0.00197 0.00000 -0.01018 -0.01027 0.73389 A13 1.35249 0.00144 0.00000 -0.03028 -0.03018 1.32232 A14 2.06051 0.00337 0.00000 -0.04364 -0.04364 2.01687 A15 2.05958 -0.00122 0.00000 0.01111 0.01082 2.07040 A16 1.82455 -0.00075 0.00000 0.00008 0.00007 1.82461 A17 2.26553 0.00028 0.00000 -0.00442 -0.00452 2.26101 A18 1.68112 -0.00141 0.00000 0.00254 0.00250 1.68362 A19 2.05882 -0.00051 0.00000 0.00643 0.00598 2.06481 A20 1.62857 0.00180 0.00000 -0.01460 -0.01441 1.61416 A21 1.55715 0.00147 0.00000 -0.01053 -0.01052 1.54663 A22 1.96724 -0.00056 0.00000 0.01591 0.01525 1.98250 A23 0.74416 0.00197 0.00000 -0.00884 -0.00895 0.73522 A24 1.35250 0.00144 0.00000 -0.02995 -0.02984 1.32266 A25 2.06051 0.00337 0.00000 -0.04187 -0.04188 2.01863 A26 2.11144 -0.00026 0.00000 0.00558 0.00544 2.11689 A27 2.08014 0.00017 0.00000 -0.00307 -0.00302 2.07712 A28 2.07319 0.00013 0.00000 -0.00360 -0.00354 2.06965 A29 1.91021 0.00030 0.00000 -0.00563 -0.00556 1.90465 A30 2.31999 0.00099 0.00000 -0.01141 -0.01129 2.30870 A31 1.51762 0.00149 0.00000 -0.02499 -0.02476 1.49286 A32 1.45314 0.00107 0.00000 -0.02149 -0.02136 1.43178 A33 0.73240 0.00131 0.00000 -0.00791 -0.00799 0.72442 A34 2.04285 -0.00164 0.00000 0.01773 0.01717 2.06002 A35 2.04749 -0.00109 0.00000 0.01484 0.01434 2.06183 A36 1.73117 -0.00026 0.00000 -0.00508 -0.00497 1.72619 A37 1.97368 0.00060 0.00000 0.00703 0.00610 1.97979 A38 1.41469 0.00087 0.00000 -0.01961 -0.01939 1.39530 A39 2.16266 0.00229 0.00000 -0.03071 -0.03067 2.13198 A40 1.91023 0.00030 0.00000 -0.00615 -0.00608 1.90414 A41 2.32000 0.00099 0.00000 -0.01268 -0.01255 2.30745 A42 1.51762 0.00149 0.00000 -0.02574 -0.02551 1.49211 A43 1.45310 0.00107 0.00000 -0.02174 -0.02161 1.43150 A44 0.73240 0.00131 0.00000 -0.00913 -0.00920 0.72320 A45 2.04287 -0.00164 0.00000 0.01862 0.01802 2.06089 A46 2.04751 -0.00109 0.00000 0.01518 0.01465 2.06216 A47 1.73120 -0.00026 0.00000 -0.00524 -0.00513 1.72607 A48 1.97365 0.00060 0.00000 0.00742 0.00643 1.98008 A49 1.41468 0.00087 0.00000 -0.02007 -0.01985 1.39484 A50 2.16263 0.00229 0.00000 -0.03222 -0.03218 2.13046 D1 3.02352 0.00190 0.00000 -0.01153 -0.01176 3.01175 D2 0.98019 0.00044 0.00000 0.00323 0.00327 0.98346 D3 0.89609 0.00006 0.00000 0.00606 0.00603 0.90212 D4 1.40935 0.00115 0.00000 -0.00166 -0.00179 1.40757 D5 -0.79822 -0.00175 0.00000 0.04839 0.04844 -0.74978 D6 0.08857 0.00161 0.00000 -0.00223 -0.00241 0.08616 D7 -1.95475 0.00015 0.00000 0.01253 0.01262 -1.94213 D8 -2.03885 -0.00023 0.00000 0.01536 0.01538 -2.02347 D9 -1.52559 0.00085 0.00000 0.00764 0.00757 -1.51802 D10 2.55002 -0.00204 0.00000 0.05769 0.05779 2.60781 D11 0.00000 0.00000 0.00000 0.00089 0.00089 0.00089 D12 -2.93414 -0.00029 0.00000 0.00743 0.00749 -2.92665 D13 2.93413 0.00029 0.00000 -0.00849 -0.00854 2.92559 D14 0.00000 0.00000 0.00000 -0.00194 -0.00194 -0.00194 D15 -0.85599 -0.00064 0.00000 0.00198 0.00185 -0.85414 D16 -3.02352 -0.00190 0.00000 0.00601 0.00622 -3.01730 D17 -0.08857 -0.00161 0.00000 -0.00046 -0.00030 -0.08887 D18 -0.98020 -0.00044 0.00000 -0.00716 -0.00719 -0.98739 D19 1.95474 -0.00015 0.00000 -0.01363 -0.01371 1.94103 D20 -0.89610 -0.00006 0.00000 -0.00978 -0.00974 -0.90585 D21 2.03884 0.00023 0.00000 -0.01624 -0.01626 2.02258 D22 -1.40935 -0.00115 0.00000 -0.00315 -0.00301 -1.41236 D23 1.52560 -0.00085 0.00000 -0.00962 -0.00953 1.51607 D24 0.79822 0.00175 0.00000 -0.05020 -0.05025 0.74798 D25 -2.55002 0.00204 0.00000 -0.05667 -0.05676 -2.60678 D26 0.85602 0.00064 0.00000 -0.00165 -0.00151 0.85451 D27 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D28 -0.05456 -0.00018 0.00000 0.00307 0.00289 -0.05167 D29 1.92055 0.00123 0.00000 -0.02899 -0.02929 1.89126 D30 -1.92990 -0.00148 0.00000 0.03116 0.03119 -1.89871 D31 0.44414 0.00057 0.00000 -0.00585 -0.00608 0.43805 D32 0.05450 0.00018 0.00000 -0.00319 -0.00301 0.05149 D33 -0.00004 0.00000 0.00000 -0.00007 -0.00008 -0.00012 D34 1.97507 0.00141 0.00000 -0.03214 -0.03226 1.94281 D35 -1.87538 -0.00131 0.00000 0.02801 0.02822 -1.84716 D36 0.49865 0.00074 0.00000 -0.00900 -0.00905 0.48960 D37 -1.92058 -0.00123 0.00000 0.02750 0.02779 -1.89279 D38 -1.97512 -0.00141 0.00000 0.03061 0.03072 -1.94440 D39 -0.00001 0.00000 0.00000 -0.00145 -0.00146 -0.00147 D40 2.43272 -0.00271 0.00000 0.05870 0.05902 2.49175 D41 -1.47643 -0.00067 0.00000 0.02168 0.02175 -1.45468 D42 1.92986 0.00148 0.00000 -0.03020 -0.03022 1.89964 D43 1.87533 0.00131 0.00000 -0.02709 -0.02729 1.84803 D44 -2.43275 0.00271 0.00000 -0.05915 -0.05948 -2.49222 D45 -0.00002 0.00000 0.00000 0.00100 0.00101 0.00099 D46 2.37402 0.00205 0.00000 -0.03601 -0.03627 2.33775 D47 -0.44417 -0.00057 0.00000 0.00487 0.00511 -0.43906 D48 -0.49870 -0.00074 0.00000 0.00798 0.00804 -0.49067 D49 1.47641 0.00067 0.00000 -0.02408 -0.02415 1.45226 D50 -2.37405 -0.00205 0.00000 0.03607 0.03634 -2.33771 D51 -0.00001 0.00000 0.00000 -0.00095 -0.00094 -0.00095 Item Value Threshold Converged? Maximum Force 0.010388 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.072563 0.001800 NO RMS Displacement 0.014742 0.001200 NO Predicted change in Energy= 6.625719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341725 0.689638 -0.265051 2 6 0 -0.390545 1.423994 0.481572 3 6 0 -0.386941 -1.422139 0.480177 4 6 0 -1.339417 -0.688343 -0.265944 5 1 0 -0.348793 -2.502636 0.357472 6 1 0 -0.350693 2.504231 0.357923 7 6 0 1.528922 -0.714235 -0.238260 8 6 0 1.529981 0.711988 -0.238569 9 1 0 2.133190 -1.226017 0.508469 10 1 0 2.133627 1.224028 0.508471 11 1 0 1.500792 1.224454 -1.196209 12 1 0 1.499915 -1.226780 -1.195898 13 1 0 -0.156346 -1.090635 1.489085 14 1 0 -0.159487 1.092027 1.490198 15 1 0 -1.948120 1.217353 -0.999326 16 1 0 -1.945561 -1.216883 -0.999839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414733 0.000000 3 C 2.434457 2.846135 0.000000 4 C 1.377984 2.433332 1.415049 0.000000 5 H 3.400598 3.928813 1.088111 2.159083 0.000000 6 H 2.159395 1.088021 3.928440 3.399899 5.006867 7 C 3.195653 2.962184 2.165135 2.868589 2.660656 8 C 2.871915 2.171168 2.957310 3.192979 3.770791 9 H 4.042660 3.659578 2.527909 3.598305 2.795138 10 H 3.600275 2.532223 3.654622 4.039667 4.480316 11 H 3.038583 2.536123 3.657630 3.548375 4.441406 12 H 3.551627 3.662560 2.531327 3.035874 2.731024 13 H 2.766133 2.719061 1.086722 2.154443 1.819707 14 H 2.154183 1.086700 2.718990 2.765138 3.773660 15 H 1.088741 2.159120 3.404869 2.130739 4.270488 16 H 2.130576 3.403951 2.159137 1.088745 2.458683 6 7 8 9 10 6 H 0.000000 7 C 3.774508 0.000000 8 C 2.665496 1.426224 0.000000 9 H 4.484092 1.088422 2.162820 0.000000 10 H 2.798826 2.163363 1.088413 2.450044 0.000000 11 H 2.735169 2.162631 1.086530 3.051337 1.818355 12 H 4.445171 1.086561 2.162453 1.818214 3.051708 13 H 3.773640 2.442443 3.012962 2.494376 3.400477 14 H 1.820145 3.016765 2.446909 3.404920 2.497916 15 H 2.459665 4.049702 3.596016 4.990049 4.351340 16 H 4.270107 3.592310 4.047155 4.348710 4.987266 11 12 13 14 15 11 H 0.000000 12 H 2.451234 0.000000 13 H 3.913636 3.157669 0.000000 14 H 3.160830 3.917345 2.182664 0.000000 15 H 3.454534 4.231002 3.837897 3.068004 0.000000 16 H 4.228006 3.451064 3.067894 3.836849 2.434238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342869 -0.680007 -0.280035 2 6 0 0.404495 -1.421378 0.475804 3 6 0 0.380983 1.424661 0.476092 4 6 0 1.330920 0.697925 -0.280107 5 1 0 0.334036 2.504927 0.354406 6 1 0 0.370938 -2.501804 0.351942 7 6 0 -1.537100 0.703737 -0.223221 8 6 0 -1.528192 -0.722459 -0.224345 9 1 0 -2.137297 1.210899 0.529913 10 1 0 -2.120608 -1.239088 0.528503 11 1 0 -1.505171 -1.234222 -1.182529 12 1 0 -1.521426 1.216957 -1.180809 13 1 0 0.162993 1.091040 1.487102 14 1 0 0.181401 -1.091547 1.486921 15 1 0 1.945432 -1.203095 -1.020747 16 1 0 1.925853 1.231064 -1.019826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967374 3.5284109 2.2885445 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 224.4487897508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546745120 A.U. after 12 cycles Convg = 0.4301D-08 -V/T = 2.0110 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 0.001990644 0.004597396 0.000506184 2 6 0.016576171 -0.006827818 -0.007282019 3 6 0.016483643 0.006871109 -0.007297094 4 6 0.001569750 -0.004782853 0.000667026 5 1 -0.000281315 0.000103270 0.000447481 6 1 -0.000345170 -0.000058269 0.000497978 7 6 -0.017530581 -0.004605050 0.006283344 8 6 -0.017438697 0.004705931 0.006302738 9 1 -0.001167428 0.000347082 0.000416907 10 1 -0.001161782 -0.000387830 0.000408894 11 1 -0.001005317 -0.000225168 0.000360062 12 1 -0.000931352 0.000256507 0.000343085 13 1 0.001426691 -0.000224004 -0.000210362 14 1 0.001522972 0.000242045 -0.000233279 15 1 0.000129813 -0.000240944 -0.000595637 16 1 0.000161957 0.000228597 -0.000615306 ------------------------------------------------------------------- Cartesian Forces: Max 0.017530581 RMS 0.005670444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007161308 RMS 0.001621443 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 --- -0.02331 0.00402 0.01795 0.01855 0.02029 Eigenvalues --- 0.02473 0.03577 0.03678 0.03807 0.04178 Eigenvalues --- 0.04679 0.05134 0.05448 0.05897 0.05983 Eigenvalues --- 0.09282 0.09464 0.12570 0.12788 0.12932 Eigenvalues --- 0.13815 0.14313 0.14577 0.14827 0.15713 Eigenvalues --- 0.16010 0.17021 0.19297 0.27293 0.27413 Eigenvalues --- 0.29373 0.29730 0.29746 0.30520 0.31433 Eigenvalues --- 0.31595 0.34938 0.34939 0.36778 0.38448 Eigenvalues --- 0.41765 0.48673 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R16 R7 1 -0.38079 -0.37835 -0.25889 -0.25413 -0.20175 R13 R6 R12 D44 D40 1 -0.19693 -0.19679 -0.19306 0.16884 -0.16838 RFO step: Lambda0=7.001244508D-03 Lambda=-1.31661531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.01738374 RMS(Int)= 0.00066048 Iteration 2 RMS(Cart)= 0.00051092 RMS(Int)= 0.00037102 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00037102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67346 -0.00215 0.00000 -0.03127 -0.03128 2.64218 R2 2.60401 0.00267 0.00000 0.02507 0.02506 2.62907 R3 2.05742 0.00021 0.00000 0.00080 0.00080 2.05822 R4 2.05606 0.00144 0.00000 -0.00065 -0.00056 2.05550 R5 4.10291 -0.00716 0.00000 0.13525 0.13517 4.23808 R6 4.78521 -0.00409 0.00000 0.05735 0.05724 4.84245 R7 4.79258 -0.00456 0.00000 0.05240 0.05261 4.84518 R8 2.05357 0.00087 0.00000 -0.00182 -0.00147 2.05209 R9 2.67405 -0.00227 0.00000 -0.03086 -0.03086 2.64319 R10 2.05623 0.00140 0.00000 -0.00070 -0.00060 2.05564 R11 4.09151 -0.00708 0.00000 0.11476 0.11474 4.20626 R12 4.77705 -0.00408 0.00000 0.04224 0.04210 4.81916 R13 4.78352 -0.00453 0.00000 0.03863 0.03881 4.82233 R14 2.05361 0.00089 0.00000 -0.00161 -0.00129 2.05232 R15 2.05743 0.00021 0.00000 0.00088 0.00088 2.05831 R16 5.02791 -0.00276 0.00000 0.09462 0.09455 5.12246 R17 5.03706 -0.00276 0.00000 0.11200 0.11195 5.14901 R18 2.69517 -0.00087 0.00000 -0.03956 -0.03955 2.65562 R19 2.05682 0.00171 0.00000 -0.00096 -0.00077 2.05604 R20 2.05330 0.00123 0.00000 -0.00083 -0.00081 2.05250 R21 4.61555 -0.00340 0.00000 0.01378 0.01356 4.62911 R22 2.05680 0.00170 0.00000 -0.00113 -0.00096 2.05585 R23 2.05324 0.00123 0.00000 -0.00097 -0.00096 2.05229 R24 4.62399 -0.00345 0.00000 0.02611 0.02584 4.64983 A1 2.11565 -0.00004 0.00000 0.00398 0.00369 2.11934 A2 2.07008 0.00031 0.00000 -0.00014 -0.00008 2.07001 A3 2.07739 -0.00023 0.00000 -0.00737 -0.00731 2.07008 A4 2.07147 -0.00069 0.00000 0.01346 0.01292 2.08438 A5 1.82291 -0.00133 0.00000 -0.01471 -0.01463 1.80828 A6 2.25857 -0.00061 0.00000 -0.01815 -0.01833 2.24024 A7 1.68246 -0.00181 0.00000 -0.01533 -0.01528 1.66717 A8 2.06487 0.00049 0.00000 0.01556 0.01451 2.07938 A9 1.61391 0.00159 0.00000 -0.00854 -0.00822 1.60569 A10 1.54641 0.00137 0.00000 -0.00095 -0.00086 1.54555 A11 1.98339 -0.00081 0.00000 0.01379 0.01255 1.99594 A12 0.73389 0.00146 0.00000 -0.00551 -0.00582 0.72807 A13 1.32232 0.00055 0.00000 -0.04334 -0.04316 1.27916 A14 2.01687 0.00209 0.00000 -0.05344 -0.05348 1.96339 A15 2.07040 -0.00071 0.00000 0.01013 0.00973 2.08013 A16 1.82461 -0.00129 0.00000 -0.01020 -0.01013 1.81448 A17 2.26101 -0.00055 0.00000 -0.01216 -0.01235 2.24866 A18 1.68362 -0.00182 0.00000 -0.01219 -0.01214 1.67148 A19 2.06481 0.00045 0.00000 0.01448 0.01370 2.07850 A20 1.61416 0.00153 0.00000 -0.00835 -0.00808 1.60608 A21 1.54663 0.00137 0.00000 -0.00079 -0.00073 1.54590 A22 1.98250 -0.00075 0.00000 0.01337 0.01238 1.99488 A23 0.73522 0.00146 0.00000 -0.00320 -0.00349 0.73173 A24 1.32266 0.00057 0.00000 -0.04099 -0.04080 1.28186 A25 2.01863 0.00208 0.00000 -0.04892 -0.04897 1.96965 A26 2.11689 -0.00025 0.00000 0.00345 0.00316 2.12005 A27 2.07712 -0.00011 0.00000 -0.00654 -0.00648 2.07064 A28 2.06965 0.00039 0.00000 -0.00060 -0.00055 2.06910 A29 1.90465 0.00072 0.00000 -0.00311 -0.00317 1.90148 A30 2.30870 0.00104 0.00000 -0.01003 -0.00996 2.29873 A31 1.49286 0.00087 0.00000 -0.03268 -0.03233 1.46053 A32 1.43178 0.00060 0.00000 -0.02679 -0.02654 1.40524 A33 0.72442 0.00071 0.00000 -0.00750 -0.00776 0.71666 A34 2.06002 -0.00133 0.00000 0.01544 0.01455 2.07457 A35 2.06183 -0.00082 0.00000 0.01590 0.01509 2.07693 A36 1.72619 0.00041 0.00000 -0.00592 -0.00562 1.72058 A37 1.97979 0.00086 0.00000 0.01442 0.01310 1.99289 A38 1.39530 0.00012 0.00000 -0.02869 -0.02848 1.36682 A39 2.13198 0.00128 0.00000 -0.03684 -0.03689 2.09510 A40 1.90414 0.00063 0.00000 -0.00529 -0.00537 1.89878 A41 2.30745 0.00097 0.00000 -0.01358 -0.01348 2.29397 A42 1.49211 0.00092 0.00000 -0.03389 -0.03349 1.45862 A43 1.43150 0.00060 0.00000 -0.02861 -0.02833 1.40317 A44 0.72320 0.00070 0.00000 -0.00985 -0.01013 0.71307 A45 2.06089 -0.00133 0.00000 0.01781 0.01676 2.07765 A46 2.06216 -0.00079 0.00000 0.01724 0.01626 2.07841 A47 1.72607 0.00038 0.00000 -0.00674 -0.00639 1.71968 A48 1.98008 0.00085 0.00000 0.01463 0.01307 1.99314 A49 1.39484 0.00011 0.00000 -0.02977 -0.02954 1.36529 A50 2.13046 0.00129 0.00000 -0.04092 -0.04094 2.08951 D1 3.01175 0.00132 0.00000 0.00045 0.00008 3.01183 D2 0.98346 0.00039 0.00000 0.01310 0.01326 0.99673 D3 0.90212 0.00017 0.00000 0.01832 0.01825 0.92037 D4 1.40757 0.00084 0.00000 0.00823 0.00805 1.41562 D5 -0.74978 -0.00067 0.00000 0.07779 0.07796 -0.67182 D6 0.08616 0.00115 0.00000 0.02016 0.01985 0.10601 D7 -1.94213 0.00022 0.00000 0.03281 0.03303 -1.90909 D8 -2.02347 0.00000 0.00000 0.03803 0.03802 -1.98545 D9 -1.51802 0.00067 0.00000 0.02795 0.02782 -1.49020 D10 2.60781 -0.00084 0.00000 0.09750 0.09773 2.70554 D11 0.00089 -0.00003 0.00000 -0.00197 -0.00199 -0.00110 D12 -2.92665 -0.00020 0.00000 0.01811 0.01808 -2.90857 D13 2.92559 0.00021 0.00000 -0.02088 -0.02089 2.90471 D14 -0.00194 0.00003 0.00000 -0.00081 -0.00082 -0.00276 D15 -0.85414 -0.00061 0.00000 -0.00567 -0.00589 -0.86003 D16 -3.01730 -0.00124 0.00000 -0.00554 -0.00526 -3.02256 D17 -0.08887 -0.00113 0.00000 -0.02625 -0.02602 -0.11489 D18 -0.98739 -0.00033 0.00000 -0.01552 -0.01568 -1.00307 D19 1.94103 -0.00021 0.00000 -0.03622 -0.03643 1.90460 D20 -0.90585 -0.00015 0.00000 -0.02060 -0.02054 -0.92639 D21 2.02258 -0.00004 0.00000 -0.04131 -0.04130 1.98128 D22 -1.41236 -0.00077 0.00000 -0.01181 -0.01163 -1.42399 D23 1.51607 -0.00065 0.00000 -0.03252 -0.03239 1.48367 D24 0.74798 0.00073 0.00000 -0.07409 -0.07424 0.67374 D25 -2.60678 0.00084 0.00000 -0.09479 -0.09499 -2.70178 D26 0.85451 0.00069 0.00000 0.00759 0.00774 0.86225 D27 -0.00006 0.00001 0.00000 -0.00064 -0.00062 -0.00068 D28 -0.05167 -0.00005 0.00000 0.00636 0.00602 -0.04565 D29 1.89126 0.00079 0.00000 -0.04067 -0.04110 1.85016 D30 -1.89871 -0.00091 0.00000 0.04364 0.04367 -1.85504 D31 0.43805 0.00059 0.00000 -0.00500 -0.00536 0.43269 D32 0.05149 0.00004 0.00000 -0.00777 -0.00742 0.04407 D33 -0.00012 -0.00002 0.00000 -0.00077 -0.00078 -0.00090 D34 1.94281 0.00082 0.00000 -0.04780 -0.04790 1.89491 D35 -1.84716 -0.00088 0.00000 0.03651 0.03687 -1.81029 D36 0.48960 0.00062 0.00000 -0.01213 -0.01216 0.47744 D37 -1.89279 -0.00078 0.00000 0.03682 0.03724 -1.85555 D38 -1.94440 -0.00084 0.00000 0.04383 0.04387 -1.90052 D39 -0.00147 0.00000 0.00000 -0.00321 -0.00325 -0.00471 D40 2.49175 -0.00170 0.00000 0.08110 0.08153 2.57328 D41 -1.45468 -0.00020 0.00000 0.03247 0.03250 -1.42218 D42 1.89964 0.00094 0.00000 -0.04078 -0.04076 1.85888 D43 1.84803 0.00088 0.00000 -0.03378 -0.03413 1.81390 D44 -2.49222 0.00172 0.00000 -0.08081 -0.08125 -2.57347 D45 0.00099 0.00001 0.00000 0.00350 0.00353 0.00452 D46 2.33775 0.00152 0.00000 -0.04514 -0.04550 2.29225 D47 -0.43906 -0.00056 0.00000 0.00261 0.00300 -0.43606 D48 -0.49067 -0.00061 0.00000 0.00962 0.00963 -0.48104 D49 1.45226 0.00022 0.00000 -0.03742 -0.03749 1.41477 D50 -2.33771 -0.00148 0.00000 0.04689 0.04729 -2.29042 D51 -0.00095 0.00002 0.00000 -0.00174 -0.00174 -0.00269 Item Value Threshold Converged? Maximum Force 0.007161 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.060895 0.001800 NO RMS Displacement 0.017329 0.001200 NO Predicted change in Energy= 3.178179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346519 0.696725 -0.257366 2 6 0 -0.422769 1.427896 0.495614 3 6 0 -0.413298 -1.422600 0.491843 4 6 0 -1.342278 -0.694515 -0.258690 5 1 0 -0.369984 -2.503562 0.378070 6 1 0 -0.375038 2.508421 0.380145 7 6 0 1.558249 -0.705572 -0.252002 8 6 0 1.562082 0.699718 -0.252594 9 1 0 2.129698 -1.232031 0.509613 10 1 0 2.131785 1.226589 0.509893 11 1 0 1.490769 1.227425 -1.199107 12 1 0 1.488273 -1.232335 -1.199266 13 1 0 -0.136619 -1.065754 1.479565 14 1 0 -0.143282 1.070088 1.482064 15 1 0 -1.928875 1.217158 -1.016500 16 1 0 -1.923395 -1.217608 -1.017012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398179 0.000000 3 C 2.433876 2.850515 0.000000 4 C 1.391246 2.432920 1.398717 0.000000 5 H 3.405765 3.933570 1.087796 2.150226 0.000000 6 H 2.152310 1.087724 3.932794 3.406238 5.011986 7 C 3.225545 3.005835 2.225856 2.900555 2.710690 8 C 2.908606 2.242697 2.993418 3.221681 3.793629 9 H 4.048757 3.686528 2.550189 3.596363 2.807580 10 H 3.601116 2.562513 3.673688 4.043571 4.493357 11 H 3.036235 2.563961 3.675244 3.550267 4.457596 12 H 3.555909 3.688025 2.551867 3.030833 2.749023 13 H 2.754473 2.695985 1.086041 2.147780 1.826210 14 H 2.147742 1.085921 2.695726 2.753477 3.747155 15 H 1.089162 2.144588 3.397116 2.138426 4.268340 16 H 2.138812 3.396853 2.144541 1.089209 2.452145 6 7 8 9 10 6 H 0.000000 7 C 3.803545 0.000000 8 C 2.724738 1.405295 0.000000 9 H 4.503492 1.088012 2.152859 0.000000 10 H 2.818525 2.154687 1.087907 2.458621 0.000000 11 H 2.759750 2.153611 1.086024 3.062169 1.825263 12 H 4.467631 1.086134 2.152781 1.825293 3.062947 13 H 3.747038 2.449618 3.000475 2.470758 3.367604 14 H 1.826674 3.009179 2.460585 3.378143 2.479020 15 H 2.456092 4.054797 3.610828 4.979916 4.338078 16 H 4.269982 3.601287 4.050805 4.331091 4.974939 11 12 13 14 15 11 H 0.000000 12 H 2.459762 0.000000 13 H 3.883600 3.137540 0.000000 14 H 3.143813 3.892641 2.135854 0.000000 15 H 3.424532 4.208363 3.828082 3.074540 0.000000 16 H 4.203316 3.416564 3.073845 3.827236 2.434773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349673 -0.676246 -0.288234 2 6 0 0.452382 -1.421975 0.482262 3 6 0 0.400791 1.428073 0.483269 4 6 0 1.324884 0.714779 -0.287233 5 1 0 0.339221 2.508424 0.372142 6 1 0 0.418247 -2.502935 0.366054 7 6 0 -1.574748 0.682954 -0.221343 8 6 0 -1.557863 -0.722237 -0.224117 9 1 0 -2.138224 1.199914 0.552620 10 1 0 -2.104038 -1.258467 0.548988 11 1 0 -1.498123 -1.247595 -1.172736 12 1 0 -1.531914 1.211932 -1.168990 13 1 0 0.149639 1.065886 1.475856 14 1 0 0.187857 -1.069626 1.474784 15 1 0 1.924015 -1.187023 -1.059929 16 1 0 1.882610 1.247395 -1.056413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841256 3.4488939 2.2585984 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 223.8283030180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543771474 A.U. after 13 cycles Convg = 0.4545D-08 -V/T = 2.0107 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 0.002463072 0.004503891 -0.000017091 2 6 0.006531368 -0.002819637 -0.003280469 3 6 0.006084273 0.002701635 -0.003083645 4 6 0.001994126 -0.004579282 0.000179536 5 1 0.000113014 0.000152388 0.000521408 6 1 -0.000188765 -0.000176433 0.000514277 7 6 -0.007308261 -0.000828807 0.002440305 8 6 -0.007349302 0.001105191 0.002440300 9 1 -0.001781875 0.000116367 0.000505199 10 1 -0.001743422 -0.000246352 0.000565498 11 1 -0.001439600 -0.000162624 0.000709123 12 1 -0.001309318 0.000180474 0.000722766 13 1 0.001772850 -0.000611642 -0.000798305 14 1 0.001914860 0.000567657 -0.000814451 15 1 0.000104096 -0.000348967 -0.000294529 16 1 0.000142885 0.000446140 -0.000309922 ------------------------------------------------------------------- Cartesian Forces: Max 0.007349302 RMS 0.002539210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003307609 RMS 0.000915868 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02168 0.00412 0.01778 0.01803 0.02032 Eigenvalues --- 0.02489 0.03511 0.03634 0.03813 0.04026 Eigenvalues --- 0.04584 0.05139 0.05409 0.05719 0.05891 Eigenvalues --- 0.09402 0.09615 0.12578 0.12846 0.13013 Eigenvalues --- 0.13959 0.14484 0.14695 0.14754 0.15661 Eigenvalues --- 0.15975 0.16819 0.19236 0.27747 0.27895 Eigenvalues --- 0.29601 0.29864 0.29929 0.30838 0.31628 Eigenvalues --- 0.31911 0.34939 0.34939 0.36773 0.38491 Eigenvalues --- 0.41720 0.48628 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R17 D44 1 -0.36958 -0.36058 -0.25745 -0.25734 0.18698 D40 D25 R13 D10 R7 1 -0.18677 0.17553 -0.17273 -0.17141 -0.17011 RFO step: Lambda0=1.202732834D-03 Lambda=-8.89217764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01485153 RMS(Int)= 0.00039234 Iteration 2 RMS(Cart)= 0.00031650 RMS(Int)= 0.00020968 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64218 -0.00193 0.00000 -0.02065 -0.02065 2.62153 R2 2.62907 0.00327 0.00000 0.02129 0.02131 2.65039 R3 2.05822 -0.00002 0.00000 0.00009 0.00009 2.05831 R4 2.05550 0.00033 0.00000 -0.00081 -0.00069 2.05481 R5 4.23808 -0.00331 0.00000 0.05860 0.05852 4.29661 R6 4.84245 -0.00249 0.00000 0.00323 0.00316 4.84561 R7 4.84518 -0.00270 0.00000 -0.00147 -0.00138 4.84380 R8 2.05209 0.00006 0.00000 -0.00185 -0.00174 2.05035 R9 2.64319 -0.00187 0.00000 -0.02051 -0.02049 2.62270 R10 2.05564 0.00035 0.00000 -0.00078 -0.00067 2.05497 R11 4.20626 -0.00313 0.00000 0.06196 0.06189 4.26815 R12 4.81916 -0.00245 0.00000 0.00399 0.00391 4.82307 R13 4.82233 -0.00262 0.00000 0.00085 0.00093 4.82326 R14 2.05232 0.00003 0.00000 -0.00230 -0.00216 2.05016 R15 2.05831 -0.00007 0.00000 -0.00023 -0.00023 2.05808 R16 5.12246 -0.00111 0.00000 0.05778 0.05769 5.18015 R17 5.14901 -0.00110 0.00000 0.05959 0.05950 5.20851 R18 2.65562 -0.00085 0.00000 -0.02302 -0.02305 2.63257 R19 2.05604 0.00070 0.00000 -0.00173 -0.00163 2.05442 R20 2.05250 0.00032 0.00000 -0.00187 -0.00183 2.05066 R21 4.62911 -0.00192 0.00000 -0.01361 -0.01362 4.61549 R22 2.05585 0.00072 0.00000 -0.00153 -0.00144 2.05441 R23 2.05229 0.00036 0.00000 -0.00144 -0.00141 2.05088 R24 4.64983 -0.00203 0.00000 -0.01540 -0.01540 4.63443 A1 2.11934 0.00031 0.00000 0.00404 0.00385 2.12319 A2 2.07001 0.00017 0.00000 0.00096 0.00102 2.07103 A3 2.07008 -0.00044 0.00000 -0.00746 -0.00739 2.06269 A4 2.08438 -0.00011 0.00000 0.00698 0.00676 2.09114 A5 1.80828 -0.00134 0.00000 -0.01672 -0.01662 1.79166 A6 2.24024 -0.00095 0.00000 -0.01600 -0.01608 2.22416 A7 1.66717 -0.00149 0.00000 -0.01983 -0.01977 1.64740 A8 2.07938 0.00087 0.00000 0.01416 0.01363 2.09301 A9 1.60569 0.00094 0.00000 0.00074 0.00091 1.60660 A10 1.54555 0.00083 0.00000 0.00690 0.00697 1.55252 A11 1.99594 -0.00082 0.00000 0.00404 0.00348 1.99943 A12 0.72807 0.00073 0.00000 0.00223 0.00204 0.73011 A13 1.27916 -0.00013 0.00000 -0.03320 -0.03313 1.24603 A14 1.96339 0.00076 0.00000 -0.03419 -0.03420 1.92919 A15 2.08013 0.00005 0.00000 0.00972 0.00944 2.08957 A16 1.81448 -0.00137 0.00000 -0.01719 -0.01708 1.79741 A17 2.24866 -0.00097 0.00000 -0.01642 -0.01651 2.23216 A18 1.67148 -0.00152 0.00000 -0.02006 -0.02001 1.65147 A19 2.07850 0.00082 0.00000 0.01408 0.01349 2.09199 A20 1.60608 0.00076 0.00000 -0.00292 -0.00273 1.60335 A21 1.54590 0.00077 0.00000 0.00464 0.00474 1.55064 A22 1.99488 -0.00086 0.00000 0.00397 0.00332 1.99820 A23 0.73173 0.00070 0.00000 0.00166 0.00147 0.73320 A24 1.28186 -0.00010 0.00000 -0.03308 -0.03300 1.24886 A25 1.96965 0.00074 0.00000 -0.03500 -0.03502 1.93463 A26 2.12005 0.00013 0.00000 0.00273 0.00254 2.12259 A27 2.07064 -0.00044 0.00000 -0.00821 -0.00815 2.06248 A28 2.06910 0.00033 0.00000 0.00226 0.00230 2.07140 A29 1.90148 0.00070 0.00000 0.00052 0.00043 1.90191 A30 2.29873 0.00076 0.00000 -0.00402 -0.00405 2.29468 A31 1.46053 0.00006 0.00000 -0.02784 -0.02757 1.43296 A32 1.40524 0.00007 0.00000 -0.02175 -0.02155 1.38369 A33 0.71666 0.00007 0.00000 -0.00498 -0.00521 0.71145 A34 2.07457 -0.00046 0.00000 0.01116 0.01065 2.08522 A35 2.07693 -0.00036 0.00000 0.00946 0.00893 2.08585 A36 1.72058 0.00078 0.00000 -0.00142 -0.00118 1.71940 A37 1.99289 0.00043 0.00000 0.01095 0.01014 2.00303 A38 1.36682 -0.00043 0.00000 -0.02564 -0.02559 1.34123 A39 2.09510 0.00020 0.00000 -0.02897 -0.02902 2.06608 A40 1.89878 0.00061 0.00000 -0.00074 -0.00085 1.89793 A41 2.29397 0.00065 0.00000 -0.00575 -0.00579 2.28818 A42 1.45862 0.00021 0.00000 -0.02561 -0.02536 1.43326 A43 1.40317 0.00008 0.00000 -0.02156 -0.02137 1.38179 A44 0.71307 0.00008 0.00000 -0.00497 -0.00519 0.70787 A45 2.07765 -0.00054 0.00000 0.00986 0.00935 2.08700 A46 2.07841 -0.00033 0.00000 0.00930 0.00877 2.08718 A47 1.71968 0.00071 0.00000 -0.00235 -0.00212 1.71756 A48 1.99314 0.00050 0.00000 0.01184 0.01104 2.00419 A49 1.36529 -0.00043 0.00000 -0.02528 -0.02525 1.34004 A50 2.08951 0.00024 0.00000 -0.02848 -0.02852 2.06100 D1 3.01183 0.00051 0.00000 0.01037 0.01023 3.02206 D2 0.99673 0.00020 0.00000 0.01433 0.01441 1.01114 D3 0.92037 0.00011 0.00000 0.01816 0.01810 0.93847 D4 1.41562 0.00041 0.00000 0.01288 0.01279 1.42840 D5 -0.67182 0.00015 0.00000 0.06241 0.06258 -0.60924 D6 0.10601 0.00039 0.00000 0.02340 0.02327 0.12928 D7 -1.90909 0.00008 0.00000 0.02735 0.02745 -1.88164 D8 -1.98545 -0.00001 0.00000 0.03119 0.03114 -1.95431 D9 -1.49020 0.00029 0.00000 0.02590 0.02583 -1.46437 D10 2.70554 0.00002 0.00000 0.07544 0.07562 2.78117 D11 -0.00110 -0.00001 0.00000 -0.00138 -0.00138 -0.00248 D12 -2.90857 -0.00015 0.00000 0.01415 0.01410 -2.89447 D13 2.90471 0.00020 0.00000 -0.01331 -0.01327 2.89144 D14 -0.00276 0.00005 0.00000 0.00223 0.00221 -0.00055 D15 -0.86003 -0.00022 0.00000 -0.00714 -0.00720 -0.86723 D16 -3.02256 -0.00035 0.00000 -0.00480 -0.00461 -3.02717 D17 -0.11489 -0.00030 0.00000 -0.02168 -0.02152 -0.13641 D18 -1.00307 -0.00012 0.00000 -0.01132 -0.01141 -1.01448 D19 1.90460 -0.00007 0.00000 -0.02820 -0.02833 1.87627 D20 -0.92639 -0.00008 0.00000 -0.01583 -0.01577 -0.94216 D21 1.98128 -0.00004 0.00000 -0.03272 -0.03269 1.94859 D22 -1.42399 -0.00031 0.00000 -0.00959 -0.00950 -1.43349 D23 1.48367 -0.00026 0.00000 -0.02647 -0.02641 1.45726 D24 0.67374 -0.00011 0.00000 -0.06040 -0.06058 0.61316 D25 -2.70178 -0.00006 0.00000 -0.07728 -0.07749 -2.77927 D26 0.86225 0.00022 0.00000 0.00712 0.00720 0.86945 D27 -0.00068 0.00002 0.00000 -0.00013 -0.00013 -0.00081 D28 -0.04565 -0.00003 0.00000 0.00515 0.00496 -0.04069 D29 1.85016 0.00026 0.00000 -0.02988 -0.03007 1.82009 D30 -1.85504 -0.00031 0.00000 0.03335 0.03337 -1.82167 D31 0.43269 0.00040 0.00000 -0.00029 -0.00045 0.43224 D32 0.04407 0.00001 0.00000 -0.00604 -0.00586 0.03821 D33 -0.00090 -0.00004 0.00000 -0.00077 -0.00077 -0.00167 D34 1.89491 0.00025 0.00000 -0.03579 -0.03580 1.85911 D35 -1.81029 -0.00031 0.00000 0.02744 0.02764 -1.78265 D36 0.47744 0.00040 0.00000 -0.00621 -0.00618 0.47126 D37 -1.85555 -0.00025 0.00000 0.02964 0.02984 -1.82571 D38 -1.90052 -0.00029 0.00000 0.03492 0.03493 -1.86559 D39 -0.00471 0.00000 0.00000 -0.00011 -0.00010 -0.00481 D40 2.57328 -0.00057 0.00000 0.06312 0.06333 2.63661 D41 -1.42218 0.00014 0.00000 0.02947 0.02952 -1.39266 D42 1.85888 0.00034 0.00000 -0.03310 -0.03312 1.82576 D43 1.81390 0.00029 0.00000 -0.02782 -0.02803 1.78587 D44 -2.57347 0.00059 0.00000 -0.06285 -0.06306 -2.63653 D45 0.00452 0.00002 0.00000 0.00038 0.00038 0.00490 D46 2.29225 0.00073 0.00000 -0.03327 -0.03344 2.25881 D47 -0.43606 -0.00035 0.00000 0.00031 0.00048 -0.43558 D48 -0.48104 -0.00040 0.00000 0.00559 0.00557 -0.47546 D49 1.41477 -0.00011 0.00000 -0.02943 -0.02946 1.38531 D50 -2.29042 -0.00067 0.00000 0.03380 0.03398 -2.25644 D51 -0.00269 0.00004 0.00000 0.00015 0.00016 -0.00253 Item Value Threshold Converged? Maximum Force 0.003308 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.054277 0.001800 NO RMS Displacement 0.014820 0.001200 NO Predicted change in Energy= 1.738833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338860 0.701976 -0.255260 2 6 0 -0.436929 1.431212 0.505798 3 6 0 -0.428991 -1.426772 0.502792 4 6 0 -1.336251 -0.700546 -0.255938 5 1 0 -0.382767 -2.508227 0.398641 6 1 0 -0.390414 2.512420 0.400101 7 6 0 1.568234 -0.699002 -0.260587 8 6 0 1.572483 0.694089 -0.261320 9 1 0 2.116055 -1.235180 0.510324 10 1 0 2.119300 1.229427 0.510876 11 1 0 1.466370 1.229767 -1.199200 12 1 0 1.463382 -1.233715 -1.199027 13 1 0 -0.115641 -1.054573 1.472474 14 1 0 -0.120960 1.058815 1.474669 15 1 0 -1.900153 1.215738 -1.034605 16 1 0 -1.896058 -1.215385 -1.035469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.435995 2.857996 0.000000 4 C 1.402525 2.435860 1.387874 0.000000 5 H 3.412786 3.941268 1.087442 2.146000 0.000000 6 H 2.146335 1.087358 3.940718 3.412938 5.020653 7 C 3.227067 3.024208 2.258606 2.904489 2.741219 8 C 2.911359 2.273666 3.014600 3.225797 3.809643 9 H 4.034245 3.691530 2.552259 3.576508 2.806641 10 H 3.581066 2.564186 3.680929 4.031579 4.499221 11 H 3.006476 2.563230 3.680539 3.531365 4.465984 12 H 3.534141 3.690453 2.552358 3.001938 2.754122 13 H 2.750781 2.686412 1.084898 2.145374 1.826905 14 H 2.145523 1.085001 2.686553 2.750870 3.734992 15 H 1.089211 2.135485 3.392752 2.143934 4.269025 16 H 2.143704 3.392497 2.136168 1.089087 2.453194 6 7 8 9 10 6 H 0.000000 7 C 3.819167 0.000000 8 C 2.756224 1.393097 0.000000 9 H 4.509883 1.087151 2.147786 0.000000 10 H 2.820816 2.148876 1.087144 2.464609 0.000000 11 H 2.765973 2.147446 1.085279 3.069288 1.830486 12 H 4.475187 1.085164 2.146538 1.829717 3.069375 13 H 3.734825 2.442410 2.985569 2.436969 3.337108 14 H 1.827641 2.992391 2.452433 3.346133 2.444743 15 H 2.453381 4.036712 3.595732 4.952145 4.306356 16 H 4.268999 3.587257 4.034373 4.299642 4.948877 11 12 13 14 15 11 H 0.000000 12 H 2.463485 0.000000 13 H 3.854713 3.108428 0.000000 14 H 3.114228 3.861927 2.113395 0.000000 15 H 3.370574 4.164160 3.824165 3.080035 0.000000 16 H 4.160709 3.363469 3.079857 3.824101 2.431126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339525 -0.684881 -0.293499 2 6 0 0.466469 -1.426026 0.489412 3 6 0 0.422880 1.431637 0.490200 4 6 0 1.319442 0.717500 -0.292347 5 1 0 0.360553 2.512529 0.388622 6 1 0 0.430733 -2.507631 0.383578 7 6 0 -1.583971 0.679722 -0.222875 8 6 0 -1.570895 -0.713312 -0.225251 9 1 0 -2.118562 1.208300 0.562437 10 1 0 -2.091111 -1.256155 0.559975 11 1 0 -1.482104 -1.246745 -1.166206 12 1 0 -1.509779 1.216582 -1.163013 13 1 0 0.139049 1.054648 1.467094 14 1 0 0.170729 -1.058510 1.466498 15 1 0 1.887089 -1.190868 -1.087559 16 1 0 1.852710 1.240014 -1.085263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3618085 3.4357099 2.2537782 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 223.7847945973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543663794 A.U. after 13 cycles Convg = 0.6014D-08 -V/T = 2.0104 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 0.001502131 0.001225042 -0.000676091 2 6 0.001735065 -0.000428787 -0.000670652 3 6 0.001294203 0.000375956 -0.000629672 4 6 0.001490290 -0.001224507 -0.000576216 5 1 0.000340071 0.000073664 0.000073617 6 1 0.000260010 -0.000062494 0.000110145 7 6 -0.001691733 0.000805670 0.000410821 8 6 -0.001903815 -0.000632743 0.000496625 9 1 -0.001358772 -0.000079754 0.000473411 10 1 -0.001387350 0.000043793 0.000440013 11 1 -0.001007488 0.000044083 0.000695158 12 1 -0.000961329 -0.000081244 0.000554722 13 1 0.001075583 -0.000556252 -0.000445732 14 1 0.001185960 0.000565516 -0.000593706 15 1 -0.000277891 -0.000150176 0.000179954 16 1 -0.000294936 0.000082231 0.000157604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903815 RMS 0.000831855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001211216 RMS 0.000392972 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01549 0.00428 0.01688 0.01808 0.02034 Eigenvalues --- 0.02500 0.03117 0.03667 0.03835 0.03924 Eigenvalues --- 0.04536 0.05158 0.05378 0.05607 0.05830 Eigenvalues --- 0.09464 0.09719 0.12580 0.12868 0.13068 Eigenvalues --- 0.14055 0.14628 0.14703 0.14790 0.15618 Eigenvalues --- 0.15950 0.16574 0.19175 0.28030 0.28182 Eigenvalues --- 0.29707 0.29866 0.30013 0.31025 0.31739 Eigenvalues --- 0.32119 0.34939 0.34939 0.36723 0.38527 Eigenvalues --- 0.41687 0.48579 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R17 D40 1 0.36017 0.34262 0.25549 0.25110 0.20457 D44 D24 D25 D5 D10 1 -0.20432 -0.17769 -0.17680 0.17419 0.17224 RFO step: Lambda0=5.277635963D-05 Lambda=-2.55489193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00683746 RMS(Int)= 0.00005637 Iteration 2 RMS(Cart)= 0.00004393 RMS(Int)= 0.00003270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 -0.00041 0.00000 -0.00372 -0.00372 2.61782 R2 2.65039 0.00121 0.00000 0.00595 0.00596 2.65635 R3 2.05831 -0.00006 0.00000 -0.00016 -0.00016 2.05815 R4 2.05481 0.00005 0.00000 0.00000 0.00002 2.05483 R5 4.29661 -0.00104 0.00000 0.00203 0.00202 4.29862 R6 4.84561 -0.00119 0.00000 -0.01971 -0.01972 4.82589 R7 4.84380 -0.00121 0.00000 -0.02086 -0.02086 4.82295 R8 2.05035 -0.00018 0.00000 -0.00095 -0.00095 2.04940 R9 2.62270 -0.00056 0.00000 -0.00447 -0.00447 2.61824 R10 2.05497 0.00003 0.00000 -0.00011 -0.00008 2.05488 R11 4.26815 -0.00092 0.00000 0.00978 0.00976 4.27791 R12 4.82307 -0.00113 0.00000 -0.01484 -0.01485 4.80822 R13 4.82326 -0.00111 0.00000 -0.01502 -0.01502 4.80824 R14 2.05016 -0.00011 0.00000 -0.00086 -0.00085 2.04931 R15 2.05808 0.00000 0.00000 -0.00003 -0.00003 2.05805 R16 5.18015 -0.00030 0.00000 0.01244 0.01242 5.19258 R17 5.20851 -0.00032 0.00000 0.00860 0.00858 5.21709 R18 2.63257 -0.00061 0.00000 -0.00524 -0.00524 2.62733 R19 2.05442 0.00028 0.00000 -0.00074 -0.00073 2.05369 R20 2.05066 0.00008 0.00000 -0.00079 -0.00078 2.04988 R21 4.61549 -0.00074 0.00000 -0.01569 -0.01567 4.59981 R22 2.05441 0.00026 0.00000 -0.00080 -0.00080 2.05361 R23 2.05088 -0.00001 0.00000 -0.00095 -0.00095 2.04993 R24 4.63443 -0.00086 0.00000 -0.02139 -0.02137 4.61306 A1 2.12319 0.00029 0.00000 0.00245 0.00242 2.12561 A2 2.07103 0.00007 0.00000 0.00107 0.00109 2.07211 A3 2.06269 -0.00032 0.00000 -0.00325 -0.00324 2.05945 A4 2.09114 0.00014 0.00000 0.00201 0.00199 2.09313 A5 1.79166 -0.00078 0.00000 -0.00816 -0.00813 1.78353 A6 2.22416 -0.00061 0.00000 -0.00608 -0.00609 2.21807 A7 1.64740 -0.00073 0.00000 -0.00992 -0.00991 1.63749 A8 2.09301 0.00061 0.00000 0.00625 0.00619 2.09920 A9 1.60660 0.00029 0.00000 0.00211 0.00214 1.60873 A10 1.55252 0.00023 0.00000 0.00407 0.00409 1.55661 A11 1.99943 -0.00057 0.00000 -0.00068 -0.00074 1.99869 A12 0.73011 0.00024 0.00000 0.00396 0.00395 0.73406 A13 1.24603 -0.00027 0.00000 -0.01297 -0.01297 1.23306 A14 1.92919 0.00012 0.00000 -0.00989 -0.00988 1.91930 A15 2.08957 0.00017 0.00000 0.00366 0.00361 2.09318 A16 1.79741 -0.00079 0.00000 -0.00972 -0.00969 1.78772 A17 2.23216 -0.00061 0.00000 -0.00801 -0.00801 2.22414 A18 1.65147 -0.00075 0.00000 -0.01118 -0.01118 1.64029 A19 2.09199 0.00059 0.00000 0.00653 0.00644 2.09843 A20 1.60335 0.00023 0.00000 0.00025 0.00028 1.60363 A21 1.55064 0.00020 0.00000 0.00259 0.00262 1.55326 A22 1.99820 -0.00055 0.00000 -0.00049 -0.00058 1.99762 A23 0.73320 0.00025 0.00000 0.00313 0.00311 0.73631 A24 1.24886 -0.00025 0.00000 -0.01319 -0.01318 1.23568 A25 1.93463 0.00013 0.00000 -0.01104 -0.01104 1.92359 A26 2.12259 0.00024 0.00000 0.00187 0.00185 2.12444 A27 2.06248 -0.00026 0.00000 -0.00312 -0.00310 2.05938 A28 2.07140 0.00006 0.00000 0.00126 0.00127 2.07267 A29 1.90191 0.00040 0.00000 0.00155 0.00153 1.90344 A30 2.29468 0.00040 0.00000 0.00040 0.00039 2.29507 A31 1.43296 -0.00019 0.00000 -0.01236 -0.01230 1.42066 A32 1.38369 -0.00018 0.00000 -0.01008 -0.01004 1.37366 A33 0.71145 -0.00008 0.00000 -0.00095 -0.00099 0.71046 A34 2.08522 -0.00001 0.00000 0.00461 0.00453 2.08974 A35 2.08585 -0.00003 0.00000 0.00282 0.00273 2.08859 A36 1.71940 0.00058 0.00000 0.00133 0.00137 1.72077 A37 2.00303 0.00004 0.00000 0.00425 0.00410 2.00713 A38 1.34123 -0.00047 0.00000 -0.01303 -0.01303 1.32820 A39 2.06608 -0.00018 0.00000 -0.01172 -0.01172 2.05436 A40 1.89793 0.00037 0.00000 0.00160 0.00158 1.89951 A41 2.28818 0.00036 0.00000 0.00057 0.00056 2.28874 A42 1.43326 -0.00015 0.00000 -0.01106 -0.01101 1.42224 A43 1.38179 -0.00017 0.00000 -0.00955 -0.00952 1.37228 A44 0.70787 -0.00009 0.00000 -0.00034 -0.00038 0.70750 A45 2.08700 -0.00003 0.00000 0.00372 0.00365 2.09065 A46 2.08718 -0.00002 0.00000 0.00239 0.00231 2.08949 A47 1.71756 0.00057 0.00000 0.00122 0.00126 1.71882 A48 2.00419 0.00003 0.00000 0.00446 0.00434 2.00853 A49 1.34004 -0.00046 0.00000 -0.01244 -0.01245 1.32759 A50 2.06100 -0.00017 0.00000 -0.01047 -0.01047 2.05053 D1 3.02206 -0.00004 0.00000 0.00532 0.00531 3.02737 D2 1.01114 0.00000 0.00000 0.00512 0.00513 1.01627 D3 0.93847 -0.00003 0.00000 0.00601 0.00599 0.94446 D4 1.42840 0.00010 0.00000 0.00613 0.00612 1.43453 D5 -0.60924 0.00023 0.00000 0.02256 0.02260 -0.58664 D6 0.12928 -0.00017 0.00000 0.00452 0.00451 0.13379 D7 -1.88164 -0.00012 0.00000 0.00433 0.00434 -1.87730 D8 -1.95431 -0.00016 0.00000 0.00522 0.00520 -1.94911 D9 -1.46437 -0.00003 0.00000 0.00534 0.00533 -1.45905 D10 2.78117 0.00010 0.00000 0.02177 0.02181 2.80297 D11 -0.00248 0.00001 0.00000 0.00017 0.00017 -0.00231 D12 -2.89447 -0.00015 0.00000 -0.00007 -0.00007 -2.89454 D13 2.89144 0.00019 0.00000 0.00155 0.00154 2.89298 D14 -0.00055 0.00003 0.00000 0.00131 0.00131 0.00076 D15 -0.86723 0.00006 0.00000 -0.00214 -0.00214 -0.86937 D16 -3.02717 0.00011 0.00000 -0.00076 -0.00073 -3.02790 D17 -0.13641 0.00022 0.00000 -0.00113 -0.00110 -0.13751 D18 -1.01448 0.00002 0.00000 -0.00335 -0.00336 -1.01784 D19 1.87627 0.00014 0.00000 -0.00371 -0.00372 1.87255 D20 -0.94216 0.00003 0.00000 -0.00466 -0.00465 -0.94682 D21 1.94859 0.00015 0.00000 -0.00503 -0.00502 1.94358 D22 -1.43349 -0.00008 0.00000 -0.00383 -0.00382 -1.43731 D23 1.45726 0.00004 0.00000 -0.00420 -0.00418 1.45308 D24 0.61316 -0.00021 0.00000 -0.02243 -0.02247 0.59069 D25 -2.77927 -0.00009 0.00000 -0.02279 -0.02284 -2.80211 D26 0.86945 -0.00003 0.00000 0.00222 0.00224 0.87169 D27 -0.00081 0.00001 0.00000 -0.00006 -0.00006 -0.00087 D28 -0.04069 -0.00006 0.00000 0.00124 0.00122 -0.03947 D29 1.82009 -0.00002 0.00000 -0.01171 -0.01173 1.80836 D30 -1.82167 -0.00004 0.00000 0.01302 0.01303 -1.80864 D31 0.43224 0.00020 0.00000 0.00177 0.00176 0.43401 D32 0.03821 0.00005 0.00000 -0.00152 -0.00151 0.03671 D33 -0.00167 -0.00001 0.00000 -0.00023 -0.00023 -0.00190 D34 1.85911 0.00003 0.00000 -0.01318 -0.01318 1.84593 D35 -1.78265 0.00000 0.00000 0.01155 0.01158 -1.77107 D36 0.47126 0.00025 0.00000 0.00030 0.00032 0.47158 D37 -1.82571 0.00003 0.00000 0.01270 0.01272 -1.81299 D38 -1.86559 -0.00003 0.00000 0.01399 0.01400 -1.85160 D39 -0.00481 0.00001 0.00000 0.00104 0.00105 -0.00377 D40 2.63661 -0.00002 0.00000 0.02578 0.02581 2.66242 D41 -1.39266 0.00023 0.00000 0.01453 0.01454 -1.37812 D42 1.82576 0.00005 0.00000 -0.01386 -0.01387 1.81189 D43 1.78587 -0.00002 0.00000 -0.01256 -0.01259 1.77328 D44 -2.63653 0.00002 0.00000 -0.02551 -0.02554 -2.66207 D45 0.00490 0.00000 0.00000 -0.00078 -0.00078 0.00411 D46 2.25881 0.00024 0.00000 -0.01203 -0.01205 2.24676 D47 -0.43558 -0.00019 0.00000 -0.00133 -0.00131 -0.43689 D48 -0.47546 -0.00025 0.00000 -0.00003 -0.00004 -0.47550 D49 1.38531 -0.00021 0.00000 -0.01298 -0.01299 1.37233 D50 -2.25644 -0.00024 0.00000 0.01175 0.01177 -2.24467 D51 -0.00253 0.00001 0.00000 0.00050 0.00051 -0.00202 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.028889 0.001800 NO RMS Displacement 0.006835 0.001200 NO Predicted change in Energy=-1.026231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331229 0.703174 -0.257060 2 6 0 -0.436872 1.433613 0.508191 3 6 0 -0.431653 -1.430289 0.506281 4 6 0 -1.329925 -0.702502 -0.257312 5 1 0 -0.384814 -2.511920 0.404712 6 1 0 -0.392460 2.515249 0.405900 7 6 0 1.567372 -0.696838 -0.262230 8 6 0 1.571171 0.693480 -0.262770 9 1 0 2.105390 -1.237006 0.512243 10 1 0 2.108917 1.232150 0.512877 11 1 0 1.451083 1.231222 -1.197198 12 1 0 1.448135 -1.233785 -1.197192 13 1 0 -0.104799 -1.055290 1.469901 14 1 0 -0.107833 1.058770 1.471186 15 1 0 -1.888268 1.214077 -1.041207 16 1 0 -1.885415 -1.214062 -1.042054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385288 0.000000 3 C 2.437948 2.863907 0.000000 4 C 1.405677 2.438550 1.385511 0.000000 5 H 3.416208 3.947232 1.087398 2.146043 0.000000 6 H 2.145791 1.087370 3.947010 3.416521 5.027175 7 C 3.218999 3.024791 2.263772 2.897307 2.747793 8 C 2.902422 2.274734 3.018798 3.219497 3.813922 9 H 4.020756 3.687183 2.544402 3.560801 2.799658 10 H 3.564719 2.553752 3.680098 4.020162 4.499827 11 H 2.983949 2.552193 3.678339 3.515207 4.466290 12 H 3.515754 3.684643 2.544412 2.980479 2.749441 13 H 2.752948 2.688828 1.084446 2.146778 1.826145 14 H 2.147087 1.084497 2.689111 2.753778 3.736831 15 H 1.089128 2.134334 3.392509 2.144648 4.270142 16 H 2.144559 3.392892 2.134834 1.089074 2.455477 6 7 8 9 10 6 H 0.000000 7 C 3.821628 0.000000 8 C 2.760762 1.390323 0.000000 9 H 4.508879 1.086763 2.147746 0.000000 10 H 2.813303 2.148268 1.086722 2.469159 0.000000 11 H 2.759945 2.145951 1.084778 3.072859 1.832240 12 H 4.473584 1.084751 2.145375 1.831438 3.072752 13 H 3.736790 2.434117 2.978124 2.415589 3.323976 14 H 1.826795 2.982148 2.441126 3.329943 2.421239 15 H 2.454508 4.024904 3.583951 4.936631 4.288705 16 H 4.270041 3.577343 4.024176 4.282860 4.935225 11 12 13 14 15 11 H 0.000000 12 H 2.465010 0.000000 13 H 3.842177 3.091416 0.000000 14 H 3.095195 3.846698 2.114063 0.000000 15 H 3.343036 4.141008 3.825762 3.083211 0.000000 16 H 4.139529 3.337216 3.083134 3.826479 2.428142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330248 -0.691473 -0.294580 2 6 0 0.461863 -1.430071 0.492443 3 6 0 0.432058 1.433681 0.493182 4 6 0 1.316894 0.714141 -0.293563 5 1 0 0.373394 2.514936 0.393784 6 1 0 0.424143 -2.511981 0.390359 7 6 0 -1.579443 0.683598 -0.225079 8 6 0 -1.571341 -0.706701 -0.226745 9 1 0 -2.102270 1.218613 0.563252 10 1 0 -2.084622 -1.250482 0.561804 11 1 0 -1.470369 -1.242774 -1.164387 12 1 0 -1.488543 1.222168 -1.162289 13 1 0 0.132955 1.055251 1.464445 14 1 0 0.154135 -1.058705 1.463794 15 1 0 1.871593 -1.197054 -1.093037 16 1 0 1.847914 1.230972 -1.091677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3477487 3.4507442 2.2588944 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 223.9177162566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543807652 A.U. after 12 cycles Convg = 0.5015D-08 -V/T = 2.0104 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 0.000971399 0.000027987 -0.000243404 2 6 0.000554809 -0.000353150 -0.000562064 3 6 0.000479050 0.000224242 -0.000410508 4 6 0.001038101 0.000091721 -0.000348363 5 1 0.000319749 0.000081418 -0.000164844 6 1 0.000388593 -0.000093410 -0.000146698 7 6 -0.000630816 0.001050962 0.000048002 8 6 -0.000895254 -0.001044710 0.000167472 9 1 -0.000796720 -0.000048701 0.000278303 10 1 -0.000835854 0.000084152 0.000255478 11 1 -0.000436688 0.000133111 0.000493239 12 1 -0.000435883 -0.000125444 0.000408341 13 1 0.000422948 -0.000379928 -0.000155633 14 1 0.000507824 0.000389527 -0.000250909 15 1 -0.000318059 0.000069259 0.000310169 16 1 -0.000333199 -0.000107036 0.000321420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050962 RMS 0.000472329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000850445 RMS 0.000205918 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00873 0.00437 0.01673 0.01809 0.02033 Eigenvalues --- 0.02379 0.02504 0.03675 0.03836 0.03886 Eigenvalues --- 0.04525 0.05168 0.05353 0.05572 0.05710 Eigenvalues --- 0.09444 0.09745 0.12584 0.12835 0.13085 Eigenvalues --- 0.14049 0.14662 0.14715 0.14825 0.15621 Eigenvalues --- 0.15942 0.16350 0.19157 0.28104 0.28251 Eigenvalues --- 0.29717 0.29832 0.30016 0.31074 0.31772 Eigenvalues --- 0.32184 0.34938 0.34939 0.36663 0.38544 Eigenvalues --- 0.41612 0.48563 Eigenvectors required to have negative eigenvalues: R11 R5 R17 R16 D40 1 0.35399 0.34663 0.24403 0.24335 0.20704 D44 D24 D5 R13 A14 1 -0.20680 -0.16889 0.16482 0.14283 -0.14170 RFO step: Lambda0=4.870262357D-06 Lambda=-9.71545825D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413449 RMS(Int)= 0.00001938 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61782 -0.00048 0.00000 -0.00203 -0.00203 2.61579 R2 2.65635 0.00006 0.00000 0.00102 0.00103 2.65737 R3 2.05815 -0.00003 0.00000 -0.00011 -0.00011 2.05805 R4 2.05483 0.00003 0.00000 -0.00009 -0.00008 2.05475 R5 4.29862 -0.00044 0.00000 -0.00680 -0.00681 4.29182 R6 4.82589 -0.00063 0.00000 -0.02140 -0.02140 4.80449 R7 4.82295 -0.00059 0.00000 -0.01957 -0.01957 4.80338 R8 2.04940 -0.00013 0.00000 -0.00073 -0.00073 2.04867 R9 2.61824 -0.00041 0.00000 -0.00216 -0.00216 2.61607 R10 2.05488 0.00003 0.00000 -0.00007 -0.00005 2.05483 R11 4.27791 -0.00040 0.00000 0.00294 0.00293 4.28084 R12 4.80822 -0.00058 0.00000 -0.01459 -0.01459 4.79363 R13 4.80824 -0.00052 0.00000 -0.01253 -0.01253 4.79571 R14 2.04931 -0.00011 0.00000 -0.00070 -0.00070 2.04861 R15 2.05805 -0.00001 0.00000 -0.00008 -0.00008 2.05797 R16 5.19258 -0.00020 0.00000 0.00364 0.00363 5.19621 R17 5.21709 -0.00025 0.00000 -0.00339 -0.00340 5.21368 R18 2.62733 -0.00085 0.00000 -0.00380 -0.00380 2.62353 R19 2.05369 0.00011 0.00000 -0.00071 -0.00071 2.05298 R20 2.04988 -0.00003 0.00000 -0.00088 -0.00088 2.04900 R21 4.59981 -0.00031 0.00000 -0.01008 -0.01007 4.58975 R22 2.05361 0.00010 0.00000 -0.00075 -0.00075 2.05285 R23 2.04993 -0.00006 0.00000 -0.00093 -0.00093 2.04901 R24 4.61306 -0.00040 0.00000 -0.01723 -0.01722 4.59584 A1 2.12561 0.00013 0.00000 0.00181 0.00180 2.12741 A2 2.07211 -0.00005 0.00000 -0.00018 -0.00018 2.07194 A3 2.05945 -0.00006 0.00000 -0.00067 -0.00067 2.05878 A4 2.09313 0.00006 0.00000 0.00045 0.00044 2.09357 A5 1.78353 -0.00029 0.00000 -0.00346 -0.00345 1.78008 A6 2.21807 -0.00021 0.00000 -0.00148 -0.00148 2.21659 A7 1.63749 -0.00021 0.00000 -0.00411 -0.00411 1.63338 A8 2.09920 0.00032 0.00000 0.00342 0.00340 2.10260 A9 1.60873 0.00006 0.00000 0.00098 0.00098 1.60972 A10 1.55661 -0.00002 0.00000 0.00070 0.00070 1.55731 A11 1.99869 -0.00029 0.00000 -0.00048 -0.00049 1.99820 A12 0.73406 0.00008 0.00000 0.00350 0.00351 0.73757 A13 1.23306 -0.00016 0.00000 -0.00749 -0.00749 1.22557 A14 1.91930 0.00002 0.00000 -0.00407 -0.00406 1.91524 A15 2.09318 0.00005 0.00000 0.00183 0.00181 2.09499 A16 1.78772 -0.00032 0.00000 -0.00578 -0.00577 1.78195 A17 2.22414 -0.00024 0.00000 -0.00442 -0.00442 2.21972 A18 1.64029 -0.00023 0.00000 -0.00594 -0.00594 1.63435 A19 2.09843 0.00030 0.00000 0.00382 0.00379 2.10222 A20 1.60363 0.00010 0.00000 0.00025 0.00026 1.60389 A21 1.55326 -0.00002 0.00000 -0.00011 -0.00010 1.55316 A22 1.99762 -0.00026 0.00000 -0.00025 -0.00028 1.99734 A23 0.73631 0.00008 0.00000 0.00245 0.00244 0.73875 A24 1.23568 -0.00014 0.00000 -0.00799 -0.00799 1.22769 A25 1.92359 0.00004 0.00000 -0.00556 -0.00555 1.91804 A26 2.12444 0.00016 0.00000 0.00195 0.00195 2.12638 A27 2.05938 -0.00005 0.00000 -0.00074 -0.00075 2.05863 A28 2.07267 -0.00010 0.00000 -0.00011 -0.00011 2.07256 A29 1.90344 0.00016 0.00000 0.00104 0.00104 1.90447 A30 2.29507 0.00016 0.00000 0.00064 0.00064 2.29572 A31 1.42066 -0.00009 0.00000 -0.00813 -0.00811 1.41255 A32 1.37366 -0.00015 0.00000 -0.00743 -0.00741 1.36624 A33 0.71046 -0.00004 0.00000 -0.00017 -0.00018 0.71028 A34 2.08974 0.00002 0.00000 0.00306 0.00302 2.09277 A35 2.08859 0.00008 0.00000 0.00204 0.00200 2.09059 A36 1.72077 0.00030 0.00000 0.00173 0.00174 1.72251 A37 2.00713 -0.00008 0.00000 0.00234 0.00227 2.00940 A38 1.32820 -0.00029 0.00000 -0.01014 -0.01014 1.31807 A39 2.05436 -0.00012 0.00000 -0.00760 -0.00760 2.04676 A40 1.89951 0.00018 0.00000 0.00198 0.00198 1.90149 A41 2.28874 0.00020 0.00000 0.00202 0.00202 2.29076 A42 1.42224 -0.00012 0.00000 -0.00735 -0.00733 1.41491 A43 1.37228 -0.00016 0.00000 -0.00666 -0.00664 1.36564 A44 0.70750 -0.00004 0.00000 0.00082 0.00081 0.70831 A45 2.09065 0.00003 0.00000 0.00213 0.00211 2.09276 A46 2.08949 0.00009 0.00000 0.00156 0.00154 2.09103 A47 1.71882 0.00032 0.00000 0.00207 0.00208 1.72090 A48 2.00853 -0.00011 0.00000 0.00226 0.00221 2.01074 A49 1.32759 -0.00029 0.00000 -0.00949 -0.00949 1.31810 A50 2.05053 -0.00013 0.00000 -0.00583 -0.00582 2.04470 D1 3.02737 -0.00015 0.00000 0.00112 0.00112 3.02848 D2 1.01627 -0.00007 0.00000 0.00117 0.00117 1.01744 D3 0.94446 -0.00010 0.00000 0.00057 0.00057 0.94503 D4 1.43453 -0.00001 0.00000 0.00264 0.00264 1.43717 D5 -0.58664 0.00001 0.00000 0.00914 0.00916 -0.57748 D6 0.13379 -0.00023 0.00000 -0.00331 -0.00331 0.13048 D7 -1.87730 -0.00015 0.00000 -0.00326 -0.00326 -1.88056 D8 -1.94911 -0.00018 0.00000 -0.00385 -0.00386 -1.95297 D9 -1.45905 -0.00009 0.00000 -0.00178 -0.00179 -1.46083 D10 2.80297 -0.00008 0.00000 0.00472 0.00473 2.80770 D11 -0.00231 0.00001 0.00000 0.00119 0.00119 -0.00113 D12 -2.89454 -0.00008 0.00000 -0.00385 -0.00385 -2.89839 D13 2.89298 0.00010 0.00000 0.00565 0.00564 2.89863 D14 0.00076 0.00000 0.00000 0.00061 0.00061 0.00137 D15 -0.86937 0.00008 0.00000 0.00004 0.00004 -0.86933 D16 -3.02790 0.00014 0.00000 0.00224 0.00224 -3.02565 D17 -0.13751 0.00025 0.00000 0.00722 0.00723 -0.13028 D18 -1.01784 0.00005 0.00000 -0.00035 -0.00035 -1.01820 D19 1.87255 0.00015 0.00000 0.00464 0.00464 1.87718 D20 -0.94682 0.00010 0.00000 0.00004 0.00004 -0.94678 D21 1.94358 0.00020 0.00000 0.00502 0.00503 1.94860 D22 -1.43731 -0.00001 0.00000 -0.00118 -0.00117 -1.43848 D23 1.45308 0.00009 0.00000 0.00381 0.00382 1.45690 D24 0.59069 -0.00001 0.00000 -0.01059 -0.01060 0.58008 D25 -2.80211 0.00010 0.00000 -0.00560 -0.00562 -2.80772 D26 0.87169 -0.00009 0.00000 -0.00038 -0.00038 0.87131 D27 -0.00087 -0.00001 0.00000 0.00004 0.00004 -0.00083 D28 -0.03947 -0.00007 0.00000 -0.00022 -0.00023 -0.03970 D29 1.80836 -0.00006 0.00000 -0.00779 -0.00779 1.80056 D30 -1.80864 -0.00006 0.00000 0.00685 0.00685 -1.80179 D31 0.43401 0.00009 0.00000 0.00192 0.00192 0.43593 D32 0.03671 0.00007 0.00000 0.00044 0.00045 0.03716 D33 -0.00190 0.00001 0.00000 0.00018 0.00018 -0.00172 D34 1.84593 0.00002 0.00000 -0.00738 -0.00739 1.83854 D35 -1.77107 0.00002 0.00000 0.00725 0.00726 -1.76381 D36 0.47158 0.00017 0.00000 0.00233 0.00233 0.47391 D37 -1.81299 0.00006 0.00000 0.00944 0.00945 -1.80354 D38 -1.85160 0.00000 0.00000 0.00918 0.00918 -1.84242 D39 -0.00377 0.00001 0.00000 0.00161 0.00161 -0.00215 D40 2.66242 0.00001 0.00000 0.01625 0.01626 2.67868 D41 -1.37812 0.00016 0.00000 0.01132 0.01133 -1.36678 D42 1.81189 0.00004 0.00000 -0.00841 -0.00842 1.80347 D43 1.77328 -0.00003 0.00000 -0.00868 -0.00869 1.76459 D44 -2.66207 -0.00001 0.00000 -0.01624 -0.01626 -2.67833 D45 0.00411 -0.00001 0.00000 -0.00161 -0.00161 0.00251 D46 2.24676 0.00014 0.00000 -0.00653 -0.00654 2.24023 D47 -0.43689 -0.00011 0.00000 -0.00117 -0.00116 -0.43806 D48 -0.47550 -0.00017 0.00000 -0.00143 -0.00143 -0.47693 D49 1.37233 -0.00016 0.00000 -0.00899 -0.00900 1.36333 D50 -2.24467 -0.00015 0.00000 0.00564 0.00565 -2.23902 D51 -0.00202 -0.00001 0.00000 0.00072 0.00072 -0.00130 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.016850 0.001800 NO RMS Displacement 0.004134 0.001200 NO Predicted change in Energy=-4.640756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325566 0.703237 -0.258514 2 6 0 -0.434443 1.434768 0.507527 3 6 0 -0.432128 -1.432926 0.507044 4 6 0 -1.325181 -0.702984 -0.258537 5 1 0 -0.384324 -2.514376 0.404315 6 1 0 -0.390915 2.516377 0.405001 7 6 0 1.566639 -0.694996 -0.262418 8 6 0 1.569303 0.693315 -0.262722 9 1 0 2.097001 -1.237506 0.515170 10 1 0 2.100037 1.234094 0.515725 11 1 0 1.442166 1.232333 -1.194910 12 1 0 1.439737 -1.233522 -1.194921 13 1 0 -0.098355 -1.058498 1.468096 14 1 0 -0.099156 1.060589 1.468185 15 1 0 -1.883865 1.213708 -1.041968 16 1 0 -1.882151 -1.213569 -1.042803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384217 0.000000 3 C 2.438750 2.867695 0.000000 4 C 1.406221 2.439313 1.384367 0.000000 5 H 3.417354 3.950810 1.087369 2.146095 0.000000 6 H 2.145064 1.087329 3.950836 3.417223 5.030757 7 C 3.212463 3.022092 2.265322 2.891833 2.749715 8 C 2.894890 2.271131 3.019796 3.213675 3.814561 9 H 4.009867 3.680939 2.536681 3.549037 2.792787 10 H 3.551902 2.542426 3.677626 4.010470 4.498388 11 H 2.969364 2.541837 3.676035 3.504348 4.464461 12 H 3.503541 3.678404 2.537780 2.966995 2.743236 13 H 2.755165 2.692957 1.084076 2.147732 1.825647 14 H 2.147853 1.084108 2.693006 2.755884 3.740791 15 H 1.089073 2.133220 3.392882 2.144667 4.270710 16 H 2.144538 3.393091 2.133708 1.089030 2.455551 6 7 8 9 10 6 H 0.000000 7 C 3.819735 0.000000 8 C 2.758961 1.388313 0.000000 9 H 4.504830 1.086390 2.147475 0.000000 10 H 2.803810 2.147419 1.086324 2.471602 0.000000 11 H 2.751121 2.144675 1.084287 3.074620 1.832776 12 H 4.469092 1.084286 2.144407 1.832054 3.074319 13 H 3.741055 2.428789 2.974166 2.399937 3.316010 14 H 1.826144 2.975220 2.432012 3.318521 2.402859 15 H 2.453480 4.019555 3.578045 4.927516 4.277651 16 H 4.269944 3.573803 4.019610 4.273347 4.927259 11 12 13 14 15 11 H 0.000000 12 H 2.465857 0.000000 13 H 3.835716 3.080263 0.000000 14 H 3.081759 3.837091 2.119087 0.000000 15 H 3.329597 4.130213 3.827713 3.083748 0.000000 16 H 4.129971 3.325429 3.083924 3.828306 2.427278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322969 -0.697319 -0.294048 2 6 0 0.454021 -1.432932 0.493262 3 6 0 0.439182 1.434724 0.493870 4 6 0 1.316447 0.708886 -0.293555 5 1 0 0.384165 2.515980 0.392730 6 1 0 0.412721 -2.514695 0.391439 7 6 0 -1.574542 0.688260 -0.226817 8 6 0 -1.571156 -0.700049 -0.227558 9 1 0 -2.088118 1.228249 0.563686 10 1 0 -2.080355 -1.243341 0.563422 11 1 0 -1.464471 -1.238270 -1.162767 12 1 0 -1.472803 1.227573 -1.161947 13 1 0 0.130616 1.058596 1.462651 14 1 0 0.140664 -1.060467 1.461956 15 1 0 1.864190 -1.205145 -1.091088 16 1 0 1.851865 1.222101 -1.091004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3421741 3.4649677 2.2636149 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 224.0805007240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. SCF Done: E(RB3LYP) = -234.543867620 A.U. after 10 cycles Convg = 0.5080D-08 -V/T = 2.0103 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 0.000219891 -0.000106553 -0.000053428 2 6 0.000283733 -0.000252043 -0.000416976 3 6 0.000398713 0.000200665 -0.000409507 4 6 0.000362888 0.000139547 -0.000131984 5 1 0.000211312 0.000072079 -0.000219371 6 1 0.000412587 -0.000052946 -0.000210359 7 6 -0.000395942 0.000435012 0.000050743 8 6 -0.000601652 -0.000531666 0.000139793 9 1 -0.000284086 -0.000042139 0.000160773 10 1 -0.000323988 0.000132807 0.000149310 11 1 -0.000010009 0.000219322 0.000205404 12 1 -0.000042640 -0.000195432 0.000151590 13 1 0.000104580 -0.000202936 0.000087935 14 1 0.000156288 0.000232931 0.000032076 15 1 -0.000239510 0.000089675 0.000225068 16 1 -0.000252164 -0.000138325 0.000238933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601652 RMS 0.000251912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272218 RMS 0.000099575 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00866 0.00458 0.01439 0.01808 0.01997 Eigenvalues --- 0.02033 0.02498 0.03675 0.03834 0.03862 Eigenvalues --- 0.04490 0.05171 0.05284 0.05551 0.05616 Eigenvalues --- 0.09434 0.09756 0.12588 0.12791 0.13097 Eigenvalues --- 0.13979 0.14650 0.14742 0.14845 0.15639 Eigenvalues --- 0.15938 0.16287 0.19155 0.28131 0.28276 Eigenvalues --- 0.29712 0.29813 0.30009 0.31100 0.31793 Eigenvalues --- 0.32220 0.34938 0.34939 0.36606 0.38553 Eigenvalues --- 0.41530 0.48555 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R16 R7 1 0.39318 0.34788 0.26629 0.23103 0.20292 D40 D44 R6 R13 D5 1 0.17603 -0.17600 0.17546 0.17243 0.14660 RFO step: Lambda0=9.257295552D-06 Lambda=-3.07951464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304329 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61579 -0.00008 0.00000 -0.00283 -0.00283 2.61296 R2 2.65737 0.00000 0.00000 0.00217 0.00218 2.65955 R3 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R4 2.05475 0.00007 0.00000 -0.00031 -0.00030 2.05446 R5 4.29182 -0.00017 0.00000 0.00743 0.00743 4.29924 R6 4.80449 -0.00025 0.00000 -0.00779 -0.00779 4.79669 R7 4.80338 -0.00020 0.00000 -0.00343 -0.00343 4.79995 R8 2.04867 -0.00001 0.00000 -0.00055 -0.00054 2.04813 R9 2.61607 -0.00012 0.00000 -0.00310 -0.00310 2.61297 R10 2.05483 0.00003 0.00000 -0.00036 -0.00035 2.05448 R11 4.28084 -0.00018 0.00000 0.01072 0.01072 4.29155 R12 4.79363 -0.00022 0.00000 -0.00503 -0.00504 4.78859 R13 4.79571 -0.00017 0.00000 -0.00099 -0.00098 4.79473 R14 2.04861 0.00001 0.00000 -0.00039 -0.00038 2.04822 R15 2.05797 0.00002 0.00000 0.00008 0.00008 2.05805 R16 5.19621 -0.00015 0.00000 0.00628 0.00627 5.20248 R17 5.21368 -0.00021 0.00000 0.00230 0.00230 5.21598 R18 2.62353 -0.00027 0.00000 -0.00491 -0.00492 2.61861 R19 2.05298 0.00007 0.00000 -0.00043 -0.00042 2.05256 R20 2.04900 0.00005 0.00000 -0.00051 -0.00051 2.04850 R21 4.58975 -0.00012 0.00000 -0.00117 -0.00117 4.58858 R22 2.05285 0.00009 0.00000 -0.00044 -0.00043 2.05242 R23 2.04901 0.00003 0.00000 -0.00065 -0.00065 2.04835 R24 4.59584 -0.00015 0.00000 -0.00446 -0.00446 4.59138 A1 2.12741 0.00001 0.00000 0.00226 0.00226 2.12967 A2 2.07194 -0.00002 0.00000 -0.00064 -0.00064 2.07130 A3 2.05878 0.00002 0.00000 -0.00065 -0.00065 2.05813 A4 2.09357 0.00003 0.00000 0.00144 0.00143 2.09500 A5 1.78008 0.00000 0.00000 -0.00107 -0.00107 1.77902 A6 2.21659 0.00004 0.00000 -0.00052 -0.00052 2.21607 A7 1.63338 0.00008 0.00000 0.00020 0.00020 1.63359 A8 2.10260 0.00014 0.00000 0.00268 0.00267 2.10527 A9 1.60972 -0.00007 0.00000 -0.00182 -0.00181 1.60791 A10 1.55731 -0.00014 0.00000 -0.00376 -0.00376 1.55355 A11 1.99820 -0.00015 0.00000 0.00004 0.00001 1.99821 A12 0.73757 0.00002 0.00000 0.00073 0.00072 0.73829 A13 1.22557 -0.00009 0.00000 -0.00732 -0.00732 1.21825 A14 1.91524 -0.00001 0.00000 -0.00592 -0.00593 1.90931 A15 2.09499 -0.00006 0.00000 0.00100 0.00099 2.09598 A16 1.78195 0.00000 0.00000 -0.00198 -0.00198 1.77997 A17 2.21972 0.00004 0.00000 -0.00170 -0.00171 2.21801 A18 1.63435 0.00007 0.00000 -0.00065 -0.00064 1.63371 A19 2.10222 0.00014 0.00000 0.00285 0.00284 2.10506 A20 1.60389 0.00003 0.00000 -0.00080 -0.00078 1.60311 A21 1.55316 -0.00011 0.00000 -0.00322 -0.00322 1.54994 A22 1.99734 -0.00009 0.00000 0.00044 0.00041 1.99775 A23 0.73875 0.00003 0.00000 0.00046 0.00045 0.73921 A24 1.22769 -0.00008 0.00000 -0.00719 -0.00719 1.22050 A25 1.91804 0.00002 0.00000 -0.00597 -0.00597 1.91207 A26 2.12638 0.00005 0.00000 0.00263 0.00262 2.12901 A27 2.05863 0.00004 0.00000 -0.00031 -0.00031 2.05832 A28 2.07256 -0.00009 0.00000 -0.00101 -0.00102 2.07154 A29 1.90447 0.00003 0.00000 0.00070 0.00070 1.90517 A30 2.29572 0.00005 0.00000 0.00023 0.00023 2.29595 A31 1.41255 -0.00001 0.00000 -0.00600 -0.00598 1.40656 A32 1.36624 -0.00011 0.00000 -0.00639 -0.00638 1.35986 A33 0.71028 0.00001 0.00000 -0.00068 -0.00068 0.70960 A34 2.09277 0.00000 0.00000 0.00254 0.00251 2.09528 A35 2.09059 0.00013 0.00000 0.00244 0.00241 2.09300 A36 1.72251 0.00011 0.00000 0.00246 0.00246 1.72497 A37 2.00940 -0.00012 0.00000 0.00062 0.00058 2.00998 A38 1.31807 -0.00014 0.00000 -0.00901 -0.00900 1.30907 A39 2.04676 -0.00004 0.00000 -0.00639 -0.00639 2.04038 A40 1.90149 0.00007 0.00000 0.00149 0.00149 1.90298 A41 2.29076 0.00011 0.00000 0.00144 0.00144 2.29220 A42 1.41491 -0.00008 0.00000 -0.00638 -0.00636 1.40855 A43 1.36564 -0.00012 0.00000 -0.00617 -0.00616 1.35948 A44 0.70831 0.00000 0.00000 -0.00022 -0.00023 0.70808 A45 2.09276 0.00004 0.00000 0.00254 0.00252 2.09529 A46 2.09103 0.00013 0.00000 0.00228 0.00226 2.09329 A47 1.72090 0.00015 0.00000 0.00299 0.00299 1.72389 A48 2.01074 -0.00017 0.00000 0.00013 0.00010 2.01083 A49 1.31810 -0.00015 0.00000 -0.00892 -0.00891 1.30919 A50 2.04470 -0.00006 0.00000 -0.00577 -0.00577 2.03893 D1 3.02848 -0.00016 0.00000 -0.00550 -0.00551 3.02297 D2 1.01744 -0.00010 0.00000 -0.00206 -0.00206 1.01538 D3 0.94503 -0.00014 0.00000 -0.00363 -0.00363 0.94139 D4 1.43717 -0.00004 0.00000 -0.00137 -0.00138 1.43579 D5 -0.57748 -0.00014 0.00000 0.00474 0.00474 -0.57274 D6 0.13048 -0.00017 0.00000 -0.01007 -0.01008 0.12041 D7 -1.88056 -0.00011 0.00000 -0.00663 -0.00663 -1.88719 D8 -1.95297 -0.00014 0.00000 -0.00820 -0.00820 -1.96117 D9 -1.46083 -0.00005 0.00000 -0.00594 -0.00595 -1.46678 D10 2.80770 -0.00014 0.00000 0.00017 0.00017 2.80788 D11 -0.00113 0.00001 0.00000 0.00106 0.00106 -0.00007 D12 -2.89839 -0.00001 0.00000 -0.00493 -0.00493 -2.90332 D13 2.89863 0.00001 0.00000 0.00559 0.00559 2.90422 D14 0.00137 -0.00001 0.00000 -0.00040 -0.00040 0.00097 D15 -0.86933 0.00007 0.00000 0.00261 0.00261 -0.86672 D16 -3.02565 0.00010 0.00000 0.00491 0.00492 -3.02073 D17 -0.13028 0.00014 0.00000 0.01105 0.01105 -0.11922 D18 -1.01820 0.00008 0.00000 0.00134 0.00134 -1.01686 D19 1.87718 0.00011 0.00000 0.00747 0.00747 1.88465 D20 -0.94678 0.00013 0.00000 0.00294 0.00294 -0.94384 D21 1.94860 0.00016 0.00000 0.00907 0.00907 1.95767 D22 -1.43848 0.00002 0.00000 0.00089 0.00090 -1.43759 D23 1.45690 0.00005 0.00000 0.00702 0.00703 1.46392 D24 0.58008 0.00014 0.00000 -0.00578 -0.00579 0.57429 D25 -2.80772 0.00017 0.00000 0.00035 0.00034 -2.80738 D26 0.87131 -0.00006 0.00000 -0.00258 -0.00258 0.86873 D27 -0.00083 -0.00001 0.00000 0.00000 0.00000 -0.00083 D28 -0.03970 -0.00005 0.00000 -0.00143 -0.00143 -0.04113 D29 1.80056 -0.00004 0.00000 -0.00753 -0.00754 1.79302 D30 -1.80179 -0.00008 0.00000 0.00463 0.00464 -1.79715 D31 0.43593 0.00005 0.00000 0.00101 0.00100 0.43694 D32 0.03716 0.00006 0.00000 0.00168 0.00168 0.03884 D33 -0.00172 0.00002 0.00000 0.00025 0.00025 -0.00147 D34 1.83854 0.00003 0.00000 -0.00586 -0.00586 1.83268 D35 -1.76381 -0.00001 0.00000 0.00631 0.00632 -1.75749 D36 0.47391 0.00012 0.00000 0.00269 0.00269 0.47660 D37 -1.80354 0.00003 0.00000 0.00822 0.00823 -1.79531 D38 -1.84242 -0.00001 0.00000 0.00679 0.00680 -1.83562 D39 -0.00215 0.00001 0.00000 0.00069 0.00069 -0.00147 D40 2.67868 -0.00003 0.00000 0.01285 0.01286 2.69155 D41 -1.36678 0.00009 0.00000 0.00923 0.00923 -1.35755 D42 1.80347 0.00005 0.00000 -0.00549 -0.00550 1.79797 D43 1.76459 0.00001 0.00000 -0.00692 -0.00693 1.75767 D44 -2.67833 0.00003 0.00000 -0.01302 -0.01304 -2.69137 D45 0.00251 -0.00001 0.00000 -0.00086 -0.00086 0.00165 D46 2.24023 0.00011 0.00000 -0.00448 -0.00449 2.23574 D47 -0.43806 -0.00007 0.00000 -0.00072 -0.00071 -0.43876 D48 -0.47693 -0.00011 0.00000 -0.00215 -0.00214 -0.47907 D49 1.36333 -0.00009 0.00000 -0.00825 -0.00825 1.35508 D50 -2.23902 -0.00013 0.00000 0.00391 0.00393 -2.23509 D51 -0.00130 -0.00001 0.00000 0.00029 0.00030 -0.00100 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.010058 0.001800 NO RMS Displacement 0.003044 0.001200 NO Predicted change in Energy=-1.076045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324320 0.703774 -0.257851 2 6 0 -0.435441 1.437181 0.506299 3 6 0 -0.433921 -1.435737 0.506213 4 6 0 -1.323783 -0.703598 -0.258018 5 1 0 -0.384071 -2.516474 0.399038 6 1 0 -0.389180 2.518122 0.399679 7 6 0 1.569888 -0.693455 -0.262664 8 6 0 1.571927 0.692254 -0.262770 9 1 0 2.092342 -1.238078 0.518482 10 1 0 2.094798 1.235432 0.519003 11 1 0 1.441477 1.233310 -1.192917 12 1 0 1.439346 -1.234036 -1.193163 13 1 0 -0.094587 -1.063757 1.466037 14 1 0 -0.094484 1.065353 1.465549 15 1 0 -1.886465 1.213636 -1.038946 16 1 0 -1.884726 -1.213882 -1.039702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382721 0.000000 3 C 2.440105 2.872919 0.000000 4 C 1.407373 2.440547 1.382726 0.000000 5 H 3.418417 3.955443 1.087181 2.145064 0.000000 6 H 2.144456 1.087172 3.955548 3.418411 5.034599 7 C 3.213832 3.025270 2.270992 2.893692 2.753036 8 C 2.896274 2.275062 3.023758 3.214586 3.815738 9 H 4.005878 3.680604 2.534013 3.543801 2.789477 10 H 3.546340 2.538301 3.678278 4.006282 4.498442 11 H 2.967219 2.540023 3.678039 3.503186 4.464059 12 H 3.502538 3.679456 2.537261 2.964919 2.739453 13 H 2.758297 2.700365 1.083873 2.147791 1.825562 14 H 2.147870 1.083822 2.700185 2.758813 3.748439 15 H 1.089070 2.131484 3.393608 2.145284 4.270679 16 H 2.145403 3.393918 2.131643 1.089071 2.453300 6 7 8 9 10 6 H 0.000000 7 C 3.819800 0.000000 8 C 2.760176 1.385711 0.000000 9 H 4.503455 1.086168 2.146478 0.000000 10 H 2.798156 2.146425 1.086096 2.473511 0.000000 11 H 2.745616 2.143427 1.083943 3.075755 1.832349 12 H 4.467589 1.084019 2.143316 1.831979 3.075614 13 H 3.748836 2.428170 2.974831 2.389750 3.313088 14 H 1.825778 2.974939 2.429653 3.314353 2.391199 15 H 2.452180 4.023180 3.582564 4.926193 4.275293 16 H 4.270402 3.578964 4.023112 4.271485 4.925983 11 12 13 14 15 11 H 0.000000 12 H 2.467347 0.000000 13 H 3.834846 3.074621 0.000000 14 H 3.074870 3.835176 2.129110 0.000000 15 H 3.331559 4.132300 3.830442 3.083128 0.000000 16 H 4.132293 3.327673 3.083158 3.830948 2.427519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321487 -0.699563 -0.293151 2 6 0 0.453798 -1.435863 0.492276 3 6 0 0.443380 1.437037 0.492967 4 6 0 1.316587 0.707801 -0.292943 5 1 0 0.387582 2.517633 0.387319 6 1 0 0.408296 -2.516923 0.386538 7 6 0 -1.576290 0.688682 -0.226968 8 6 0 -1.574040 -0.697027 -0.227381 9 1 0 -2.081207 1.231539 0.566836 10 1 0 -2.075990 -1.241966 0.566780 11 1 0 -1.464654 -1.237506 -1.160574 12 1 0 -1.470172 1.229835 -1.160236 13 1 0 0.128726 1.063831 1.460691 14 1 0 0.135204 -1.065268 1.459658 15 1 0 1.865977 -1.207536 -1.087864 16 1 0 1.856702 1.219965 -1.087952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3371104 3.4632368 2.2600772 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 224.0509443859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. SCF Done: E(RB3LYP) = -234.543884426 A.U. after 10 cycles Convg = 0.2955D-08 -V/T = 2.0103 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 -0.000267173 -0.000115824 -0.000019120 2 6 -0.000161394 -0.000056544 -0.000071425 3 6 0.000008086 0.000000422 -0.000035664 4 6 -0.000260246 0.000141262 -0.000045487 5 1 0.000059126 -0.000060930 -0.000156228 6 1 0.000212770 0.000061433 -0.000172945 7 6 0.000241099 -0.000059165 -0.000092235 8 6 0.000092976 -0.000034126 -0.000026663 9 1 -0.000054208 -0.000018698 0.000169902 10 1 -0.000081330 0.000087435 0.000184226 11 1 0.000039576 0.000231486 -0.000039455 12 1 0.000024948 -0.000189746 -0.000027078 13 1 0.000133788 -0.000010337 0.000113431 14 1 0.000165563 0.000017133 0.000122291 15 1 -0.000076052 0.000017298 0.000044994 16 1 -0.000077528 -0.000011099 0.000051456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267173 RMS 0.000117851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273149 RMS 0.000077760 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01369 0.00457 0.01195 0.01808 0.01863 Eigenvalues --- 0.02031 0.02491 0.03673 0.03820 0.03841 Eigenvalues --- 0.04313 0.05163 0.05176 0.05519 0.05570 Eigenvalues --- 0.09453 0.09770 0.12587 0.12747 0.13109 Eigenvalues --- 0.13902 0.14626 0.14772 0.14865 0.15652 Eigenvalues --- 0.15936 0.16315 0.19168 0.28166 0.28316 Eigenvalues --- 0.29722 0.29828 0.30028 0.31140 0.31826 Eigenvalues --- 0.32263 0.34938 0.34939 0.36577 0.38568 Eigenvalues --- 0.41498 0.48557 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R16 R7 1 0.38392 0.36073 0.25280 0.23891 0.19873 R13 D44 D40 R6 R12 1 0.18186 -0.18170 0.18025 0.16968 0.15396 RFO step: Lambda0=1.279935796D-06 Lambda=-9.99982345D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190689 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61296 0.00022 0.00000 0.00164 0.00164 2.61461 R2 2.65955 -0.00005 0.00000 -0.00109 -0.00109 2.65846 R3 2.05804 0.00002 0.00000 0.00007 0.00007 2.05812 R4 2.05446 0.00009 0.00000 0.00025 0.00025 2.05471 R5 4.29924 0.00009 0.00000 -0.00778 -0.00778 4.29147 R6 4.79669 0.00004 0.00000 -0.00854 -0.00854 4.78815 R7 4.79995 0.00006 0.00000 -0.00577 -0.00577 4.79418 R8 2.04813 0.00012 0.00000 0.00051 0.00051 2.04864 R9 2.61297 0.00027 0.00000 0.00148 0.00148 2.61446 R10 2.05448 0.00007 0.00000 0.00026 0.00026 2.05473 R11 4.29155 0.00007 0.00000 0.00007 0.00007 4.29162 R12 4.78859 0.00005 0.00000 -0.00272 -0.00272 4.78587 R13 4.79473 0.00007 0.00000 -0.00082 -0.00082 4.79391 R14 2.04822 0.00009 0.00000 0.00036 0.00036 2.04858 R15 2.05805 0.00001 0.00000 0.00001 0.00001 2.05806 R16 5.20248 0.00000 0.00000 -0.00108 -0.00109 5.20140 R17 5.21598 -0.00004 0.00000 -0.00859 -0.00859 5.20738 R18 2.61861 0.00026 0.00000 0.00177 0.00177 2.62038 R19 2.05256 0.00004 0.00000 0.00009 0.00009 2.05265 R20 2.04850 0.00009 0.00000 0.00033 0.00033 2.04883 R21 4.58858 -0.00003 0.00000 -0.00029 -0.00029 4.58829 R22 2.05242 0.00006 0.00000 0.00020 0.00020 2.05263 R23 2.04835 0.00013 0.00000 0.00049 0.00049 2.04884 R24 4.59138 -0.00004 0.00000 -0.00508 -0.00508 4.58630 A1 2.12967 -0.00005 0.00000 0.00016 0.00015 2.12982 A2 2.07130 0.00004 0.00000 -0.00015 -0.00015 2.07115 A3 2.05813 0.00001 0.00000 0.00038 0.00038 2.05851 A4 2.09500 -0.00002 0.00000 -0.00095 -0.00095 2.09405 A5 1.77902 0.00015 0.00000 0.00240 0.00240 1.78142 A6 2.21607 0.00015 0.00000 0.00313 0.00313 2.21919 A7 1.63359 0.00018 0.00000 0.00284 0.00284 1.63643 A8 2.10527 0.00006 0.00000 -0.00007 -0.00008 2.10519 A9 1.60791 -0.00009 0.00000 -0.00045 -0.00045 1.60746 A10 1.55355 -0.00016 0.00000 -0.00217 -0.00217 1.55138 A11 1.99821 -0.00002 0.00000 0.00002 0.00001 1.99822 A12 0.73829 0.00000 0.00000 0.00125 0.00125 0.73954 A13 1.21825 -0.00011 0.00000 -0.00046 -0.00046 1.21779 A14 1.90931 -0.00008 0.00000 0.00130 0.00130 1.91062 A15 2.09598 -0.00007 0.00000 -0.00025 -0.00025 2.09573 A16 1.77997 0.00014 0.00000 0.00066 0.00066 1.78063 A17 2.21801 0.00014 0.00000 0.00079 0.00078 2.21879 A18 1.63371 0.00019 0.00000 0.00153 0.00153 1.63524 A19 2.10506 0.00005 0.00000 0.00017 0.00017 2.10523 A20 1.60311 -0.00002 0.00000 0.00010 0.00010 1.60321 A21 1.54994 -0.00013 0.00000 -0.00177 -0.00177 1.54817 A22 1.99775 0.00000 0.00000 0.00026 0.00026 1.99801 A23 0.73921 0.00000 0.00000 0.00036 0.00036 0.73957 A24 1.22050 -0.00010 0.00000 -0.00130 -0.00130 1.21920 A25 1.91207 -0.00007 0.00000 -0.00036 -0.00036 1.91171 A26 2.12901 -0.00002 0.00000 0.00040 0.00039 2.12940 A27 2.05832 -0.00001 0.00000 0.00013 0.00013 2.05845 A28 2.07154 0.00002 0.00000 0.00004 0.00004 2.07159 A29 1.90517 -0.00005 0.00000 -0.00022 -0.00022 1.90495 A30 2.29595 -0.00003 0.00000 -0.00008 -0.00008 2.29586 A31 1.40656 0.00001 0.00000 -0.00061 -0.00061 1.40595 A32 1.35986 -0.00009 0.00000 -0.00153 -0.00153 1.35833 A33 0.70960 0.00003 0.00000 0.00031 0.00031 0.70991 A34 2.09528 -0.00002 0.00000 0.00006 0.00006 2.09534 A35 2.09300 0.00012 0.00000 0.00094 0.00094 2.09394 A36 1.72497 -0.00002 0.00000 0.00050 0.00050 1.72548 A37 2.00998 -0.00007 0.00000 -0.00002 -0.00002 2.00996 A38 1.30907 -0.00007 0.00000 -0.00240 -0.00240 1.30666 A39 2.04038 -0.00002 0.00000 -0.00074 -0.00074 2.03963 A40 1.90298 -0.00001 0.00000 0.00085 0.00085 1.90383 A41 2.29220 0.00002 0.00000 0.00162 0.00162 2.29382 A42 1.40855 -0.00004 0.00000 -0.00036 -0.00035 1.40820 A43 1.35948 -0.00010 0.00000 -0.00074 -0.00074 1.35874 A44 0.70808 0.00004 0.00000 0.00130 0.00131 0.70939 A45 2.09529 0.00001 0.00000 -0.00065 -0.00065 2.09464 A46 2.09329 0.00013 0.00000 0.00052 0.00052 2.09381 A47 1.72389 0.00001 0.00000 0.00101 0.00101 1.72490 A48 2.01083 -0.00010 0.00000 -0.00013 -0.00013 2.01070 A49 1.30919 -0.00008 0.00000 -0.00203 -0.00203 1.30716 A50 2.03893 -0.00003 0.00000 0.00100 0.00099 2.03993 D1 3.02297 -0.00010 0.00000 -0.00154 -0.00154 3.02143 D2 1.01538 -0.00007 0.00000 -0.00163 -0.00163 1.01375 D3 0.94139 -0.00010 0.00000 -0.00306 -0.00306 0.93833 D4 1.43579 -0.00002 0.00000 -0.00060 -0.00060 1.43519 D5 -0.57274 -0.00007 0.00000 -0.00410 -0.00410 -0.57684 D6 0.12041 -0.00007 0.00000 -0.00349 -0.00349 0.11692 D7 -1.88719 -0.00003 0.00000 -0.00358 -0.00358 -1.89077 D8 -1.96117 -0.00007 0.00000 -0.00500 -0.00501 -1.96618 D9 -1.46678 0.00001 0.00000 -0.00255 -0.00255 -1.46933 D10 2.80788 -0.00004 0.00000 -0.00605 -0.00605 2.80183 D11 -0.00007 0.00000 0.00000 0.00096 0.00095 0.00089 D12 -2.90332 0.00002 0.00000 -0.00179 -0.00179 -2.90510 D13 2.90422 -0.00003 0.00000 0.00282 0.00282 2.90704 D14 0.00097 -0.00001 0.00000 0.00008 0.00008 0.00105 D15 -0.86672 0.00003 0.00000 0.00122 0.00121 -0.86551 D16 -3.02073 0.00006 0.00000 0.00285 0.00285 -3.01788 D17 -0.11922 0.00003 0.00000 0.00562 0.00562 -0.11360 D18 -1.01686 0.00006 0.00000 0.00221 0.00221 -1.01465 D19 1.88465 0.00003 0.00000 0.00498 0.00498 1.88963 D20 -0.94384 0.00010 0.00000 0.00357 0.00357 -0.94026 D21 1.95767 0.00008 0.00000 0.00635 0.00635 1.96402 D22 -1.43759 0.00002 0.00000 0.00167 0.00167 -1.43592 D23 1.46392 -0.00001 0.00000 0.00444 0.00444 1.46837 D24 0.57429 0.00008 0.00000 0.00234 0.00234 0.57664 D25 -2.80738 0.00005 0.00000 0.00512 0.00511 -2.80227 D26 0.86873 -0.00003 0.00000 -0.00174 -0.00174 0.86699 D27 -0.00083 -0.00001 0.00000 0.00018 0.00018 -0.00065 D28 -0.04113 -0.00003 0.00000 -0.00076 -0.00076 -0.04189 D29 1.79302 -0.00006 0.00000 -0.00066 -0.00066 1.79236 D30 -1.79715 -0.00001 0.00000 -0.00136 -0.00136 -1.79851 D31 0.43694 0.00003 0.00000 0.00115 0.00115 0.43809 D32 0.03884 0.00003 0.00000 0.00125 0.00125 0.04009 D33 -0.00147 0.00001 0.00000 0.00032 0.00031 -0.00116 D34 1.83268 -0.00002 0.00000 0.00041 0.00041 1.83310 D35 -1.75749 0.00002 0.00000 -0.00029 -0.00029 -1.75778 D36 0.47660 0.00007 0.00000 0.00222 0.00222 0.47882 D37 -1.79531 0.00005 0.00000 0.00222 0.00222 -1.79309 D38 -1.83562 0.00004 0.00000 0.00129 0.00129 -1.83433 D39 -0.00147 0.00000 0.00000 0.00139 0.00139 -0.00008 D40 2.69155 0.00005 0.00000 0.00068 0.00068 2.69223 D41 -1.35755 0.00009 0.00000 0.00319 0.00319 -1.35436 D42 1.79797 -0.00001 0.00000 -0.00022 -0.00022 1.79776 D43 1.75767 -0.00002 0.00000 -0.00115 -0.00115 1.75651 D44 -2.69137 -0.00006 0.00000 -0.00105 -0.00105 -2.69242 D45 0.00165 -0.00001 0.00000 -0.00175 -0.00176 -0.00011 D46 2.23574 0.00003 0.00000 0.00075 0.00075 2.23649 D47 -0.43876 -0.00004 0.00000 -0.00027 -0.00027 -0.43903 D48 -0.47907 -0.00006 0.00000 -0.00121 -0.00121 -0.48028 D49 1.35508 -0.00009 0.00000 -0.00111 -0.00111 1.35397 D50 -2.23509 -0.00005 0.00000 -0.00181 -0.00181 -2.23690 D51 -0.00100 0.00000 0.00000 0.00070 0.00070 -0.00030 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007748 0.001800 NO RMS Displacement 0.001906 0.001200 NO Predicted change in Energy=-4.360457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324424 0.703277 -0.258066 2 6 0 -0.432970 1.437014 0.504339 3 6 0 -0.433571 -1.436848 0.505181 4 6 0 -1.324477 -0.703522 -0.258116 5 1 0 -0.382970 -2.517449 0.395640 6 1 0 -0.386367 2.517869 0.395646 7 6 0 1.570429 -0.693234 -0.262017 8 6 0 1.571297 0.693413 -0.261928 9 1 0 2.091107 -1.237603 0.520559 10 1 0 2.092797 1.236366 0.521065 11 1 0 1.442428 1.235101 -1.192228 12 1 0 1.440791 -1.234761 -1.192293 13 1 0 -0.094141 -1.066369 1.465768 14 1 0 -0.092758 1.066861 1.464805 15 1 0 -1.889547 1.213694 -1.036700 16 1 0 -1.888826 -1.213763 -1.037383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383590 0.000000 3 C 2.440553 2.873862 0.000000 4 C 1.406799 2.440905 1.383511 0.000000 5 H 3.418588 3.956273 1.087317 2.145731 0.000000 6 H 2.144769 1.087306 3.956515 3.418306 5.035319 7 C 3.214099 3.023056 2.271029 2.894927 2.752461 8 C 2.895741 2.270946 3.024230 3.215113 3.815913 9 H 4.004887 3.677608 2.532575 3.543697 2.788310 10 H 3.545226 2.533780 3.678160 4.006002 4.498476 11 H 2.968327 2.536972 3.679658 3.505223 4.464867 12 H 3.503596 3.678033 2.536827 2.966751 2.737321 13 H 2.759863 2.702976 1.084064 2.148758 1.825987 14 H 2.148832 1.084091 2.702885 2.760406 3.751615 15 H 1.089110 2.132203 3.394500 2.145044 4.271159 16 H 2.144977 3.394560 2.132378 1.089079 2.453722 6 7 8 9 10 6 H 0.000000 7 C 3.817428 0.000000 8 C 2.755629 1.386647 0.000000 9 H 4.500783 1.086217 2.147396 0.000000 10 H 2.793606 2.146961 1.086203 2.473969 0.000000 11 H 2.740680 2.144797 1.084201 3.077123 1.832581 12 H 4.465679 1.084192 2.144870 1.832152 3.076878 13 H 3.751976 2.428016 2.975811 2.387059 3.313269 14 H 1.826125 2.974229 2.426963 3.312313 2.386636 15 H 2.451946 4.025909 3.584467 4.927425 4.276238 16 H 4.270367 3.583098 4.026302 4.274063 4.928003 11 12 13 14 15 11 H 0.000000 12 H 2.469863 0.000000 13 H 3.837024 3.074030 0.000000 14 H 3.073260 3.835284 2.133231 0.000000 15 H 3.335672 4.136459 3.832038 3.083429 0.000000 16 H 4.137411 3.333285 3.083566 3.832499 2.427457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319521 0.703953 -0.291819 2 6 0 -0.445929 1.437164 0.491481 3 6 0 -0.447972 -1.436697 0.491963 4 6 0 -1.320269 -0.702845 -0.292040 5 1 0 -0.395338 -2.517312 0.383516 6 1 0 -0.396241 2.518007 0.384047 7 6 0 1.573929 -0.693998 -0.227679 8 6 0 1.575481 0.692649 -0.227403 9 1 0 2.075740 -1.238710 0.566891 10 1 0 2.078642 1.235257 0.567734 11 1 0 1.468851 1.234502 -1.160418 12 1 0 1.465994 -1.235359 -1.160818 13 1 0 -0.131103 -1.066492 1.460331 14 1 0 -0.128642 1.066737 1.459658 15 1 0 -1.865875 1.214736 -1.083500 16 1 0 -1.866339 -1.212721 -1.084458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3369563 3.4644453 2.2594552 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 224.0326809185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. SCF Done: E(RB3LYP) = -234.543890552 A.U. after 13 cycles Convg = 0.9584D-08 -V/T = 2.0103 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 -0.000151552 0.000148537 0.000255529 2 6 -0.000105485 -0.000323428 -0.000219918 3 6 0.000160796 0.000298614 -0.000318793 4 6 -0.000140871 -0.000134023 0.000256789 5 1 -0.000029321 0.000026874 -0.000066951 6 1 0.000173288 -0.000009874 -0.000079517 7 6 -0.000191148 0.000145060 -0.000005284 8 6 -0.000236778 -0.000255866 0.000014163 9 1 0.000047219 0.000056089 0.000070826 10 1 0.000007694 0.000024384 0.000049465 11 1 0.000158409 0.000057837 0.000059567 12 1 0.000131033 -0.000033585 0.000029123 13 1 0.000061518 -0.000026080 -0.000002807 14 1 0.000053641 0.000059311 -0.000022609 15 1 0.000033966 -0.000018278 -0.000007802 16 1 0.000027591 -0.000015570 -0.000011781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323428 RMS 0.000136578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275053 RMS 0.000057821 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01487 0.00511 0.00956 0.01671 0.01808 Eigenvalues --- 0.02031 0.02488 0.03670 0.03773 0.03840 Eigenvalues --- 0.04064 0.05100 0.05168 0.05509 0.05557 Eigenvalues --- 0.09450 0.09763 0.12579 0.12707 0.13109 Eigenvalues --- 0.13862 0.14563 0.14783 0.14864 0.15657 Eigenvalues --- 0.15937 0.16195 0.19175 0.28154 0.28305 Eigenvalues --- 0.29712 0.29809 0.30046 0.31142 0.31827 Eigenvalues --- 0.32262 0.34938 0.34939 0.36586 0.38569 Eigenvalues --- 0.41578 0.48557 Eigenvectors required to have negative eigenvalues: R11 R5 R17 R16 D44 1 0.37002 0.36668 0.25746 0.25219 -0.18577 D40 R7 R13 R6 R12 1 0.18547 0.18022 0.17892 0.16276 0.16137 RFO step: Lambda0=2.755790435D-07 Lambda=-5.78366029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180583 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61461 -0.00016 0.00000 -0.00082 -0.00082 2.61378 R2 2.65846 -0.00004 0.00000 0.00014 0.00014 2.65860 R3 2.05812 -0.00002 0.00000 -0.00008 -0.00008 2.05804 R4 2.05471 0.00005 0.00000 -0.00007 -0.00006 2.05465 R5 4.29147 0.00002 0.00000 0.00106 0.00106 4.29253 R6 4.78815 0.00002 0.00000 -0.00293 -0.00294 4.78521 R7 4.79418 0.00002 0.00000 0.00053 0.00054 4.79472 R8 2.04864 -0.00002 0.00000 -0.00026 -0.00026 2.04838 R9 2.61446 -0.00016 0.00000 -0.00089 -0.00089 2.61357 R10 2.05473 0.00001 0.00000 -0.00008 -0.00008 2.05466 R11 4.29162 -0.00004 0.00000 0.00288 0.00288 4.29450 R12 4.78587 0.00003 0.00000 -0.00091 -0.00091 4.78496 R13 4.79391 0.00002 0.00000 0.00160 0.00160 4.79551 R14 2.04858 0.00000 0.00000 -0.00011 -0.00010 2.04848 R15 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R16 5.20140 -0.00005 0.00000 0.00103 0.00102 5.20242 R17 5.20738 -0.00009 0.00000 -0.00319 -0.00319 5.20420 R18 2.62038 -0.00028 0.00000 -0.00175 -0.00175 2.61864 R19 2.05265 0.00000 0.00000 -0.00006 -0.00005 2.05260 R20 2.04883 -0.00002 0.00000 -0.00015 -0.00015 2.04867 R21 4.58829 -0.00007 0.00000 -0.00005 -0.00005 4.58823 R22 2.05263 0.00001 0.00000 -0.00010 -0.00010 2.05252 R23 2.04884 -0.00004 0.00000 -0.00030 -0.00030 2.04855 R24 4.58630 -0.00005 0.00000 -0.00143 -0.00143 4.58487 A1 2.12982 -0.00007 0.00000 0.00033 0.00033 2.13015 A2 2.07115 0.00004 0.00000 -0.00013 -0.00013 2.07102 A3 2.05851 0.00002 0.00000 -0.00019 -0.00019 2.05832 A4 2.09405 -0.00001 0.00000 0.00025 0.00025 2.09430 A5 1.78142 0.00012 0.00000 0.00182 0.00182 1.78323 A6 2.21919 0.00012 0.00000 0.00190 0.00190 2.22110 A7 1.63643 0.00014 0.00000 0.00281 0.00281 1.63923 A8 2.10519 0.00004 0.00000 0.00044 0.00044 2.10563 A9 1.60746 -0.00007 0.00000 -0.00156 -0.00155 1.60590 A10 1.55138 -0.00010 0.00000 -0.00320 -0.00320 1.54817 A11 1.99822 -0.00003 0.00000 0.00008 0.00008 1.99830 A12 0.73954 -0.00002 0.00000 0.00007 0.00007 0.73962 A13 1.21779 -0.00005 0.00000 -0.00227 -0.00226 1.21553 A14 1.91062 -0.00005 0.00000 -0.00162 -0.00162 1.90900 A15 2.09573 -0.00010 0.00000 -0.00052 -0.00052 2.09521 A16 1.78063 0.00014 0.00000 0.00148 0.00148 1.78211 A17 2.21879 0.00013 0.00000 0.00135 0.00134 2.22013 A18 1.63524 0.00015 0.00000 0.00253 0.00253 1.63776 A19 2.10523 0.00004 0.00000 0.00045 0.00045 2.10568 A20 1.60321 0.00003 0.00000 0.00030 0.00030 1.60351 A21 1.54817 -0.00005 0.00000 -0.00181 -0.00181 1.54636 A22 1.99801 0.00002 0.00000 0.00043 0.00042 1.99844 A23 0.73957 -0.00001 0.00000 -0.00001 -0.00001 0.73956 A24 1.21920 -0.00006 0.00000 -0.00250 -0.00249 1.21670 A25 1.91171 -0.00004 0.00000 -0.00184 -0.00184 1.90987 A26 2.12940 -0.00004 0.00000 0.00064 0.00064 2.13004 A27 2.05845 0.00004 0.00000 0.00002 0.00002 2.05847 A28 2.07159 0.00000 0.00000 -0.00045 -0.00045 2.07114 A29 1.90495 -0.00004 0.00000 -0.00016 -0.00016 1.90479 A30 2.29586 -0.00003 0.00000 -0.00024 -0.00024 2.29563 A31 1.40595 0.00006 0.00000 -0.00062 -0.00062 1.40533 A32 1.35833 -0.00001 0.00000 -0.00145 -0.00145 1.35687 A33 0.70991 0.00001 0.00000 -0.00004 -0.00004 0.70987 A34 2.09534 -0.00007 0.00000 -0.00030 -0.00030 2.09503 A35 2.09394 0.00006 0.00000 0.00104 0.00104 2.09498 A36 1.72548 -0.00002 0.00000 0.00075 0.00075 1.72622 A37 2.00996 0.00000 0.00000 0.00036 0.00036 2.01031 A38 1.30666 -0.00001 0.00000 -0.00291 -0.00291 1.30375 A39 2.03963 0.00003 0.00000 -0.00092 -0.00092 2.03871 A40 1.90383 -0.00001 0.00000 0.00061 0.00061 1.90444 A41 2.29382 0.00002 0.00000 0.00106 0.00106 2.29488 A42 1.40820 0.00000 0.00000 -0.00133 -0.00133 1.40687 A43 1.35874 -0.00002 0.00000 -0.00131 -0.00131 1.35743 A44 0.70939 0.00001 0.00000 0.00037 0.00037 0.70976 A45 2.09464 -0.00003 0.00000 -0.00014 -0.00014 2.09450 A46 2.09381 0.00006 0.00000 0.00096 0.00096 2.09477 A47 1.72490 0.00001 0.00000 0.00130 0.00129 1.72619 A48 2.01070 -0.00005 0.00000 -0.00017 -0.00017 2.01053 A49 1.30716 -0.00002 0.00000 -0.00298 -0.00297 1.30418 A50 2.03993 0.00000 0.00000 -0.00046 -0.00046 2.03946 D1 3.02143 -0.00007 0.00000 -0.00387 -0.00387 3.01756 D2 1.01375 -0.00005 0.00000 -0.00216 -0.00216 1.01159 D3 0.93833 -0.00007 0.00000 -0.00366 -0.00367 0.93467 D4 1.43519 -0.00005 0.00000 -0.00181 -0.00181 1.43338 D5 -0.57684 -0.00009 0.00000 -0.00192 -0.00192 -0.57877 D6 0.11692 -0.00001 0.00000 -0.00390 -0.00390 0.11302 D7 -1.89077 0.00001 0.00000 -0.00219 -0.00219 -1.89296 D8 -1.96618 -0.00001 0.00000 -0.00369 -0.00370 -1.96987 D9 -1.46933 0.00002 0.00000 -0.00184 -0.00184 -1.47117 D10 2.80183 -0.00003 0.00000 -0.00196 -0.00195 2.79988 D11 0.00089 -0.00001 0.00000 0.00037 0.00037 0.00126 D12 -2.90510 0.00005 0.00000 -0.00061 -0.00061 -2.90571 D13 2.90704 -0.00007 0.00000 0.00041 0.00041 2.90745 D14 0.00105 -0.00001 0.00000 -0.00057 -0.00057 0.00048 D15 -0.86551 0.00000 0.00000 0.00164 0.00164 -0.86387 D16 -3.01788 0.00000 0.00000 0.00233 0.00234 -3.01555 D17 -0.11360 -0.00005 0.00000 0.00338 0.00338 -0.11021 D18 -1.01465 0.00004 0.00000 0.00195 0.00195 -1.01270 D19 1.88963 -0.00002 0.00000 0.00300 0.00299 1.89263 D20 -0.94026 0.00008 0.00000 0.00367 0.00367 -0.93659 D21 1.96402 0.00003 0.00000 0.00472 0.00472 1.96874 D22 -1.43592 0.00003 0.00000 0.00166 0.00166 -1.43425 D23 1.46837 -0.00002 0.00000 0.00271 0.00271 1.47108 D24 0.57664 0.00010 0.00000 0.00132 0.00132 0.57796 D25 -2.80227 0.00005 0.00000 0.00237 0.00237 -2.79989 D26 0.86699 0.00000 0.00000 -0.00190 -0.00190 0.86509 D27 -0.00065 -0.00001 0.00000 0.00010 0.00011 -0.00054 D28 -0.04189 -0.00001 0.00000 -0.00081 -0.00081 -0.04270 D29 1.79236 -0.00002 0.00000 -0.00217 -0.00217 1.79019 D30 -1.79851 -0.00005 0.00000 -0.00058 -0.00058 -1.79909 D31 0.43809 0.00000 0.00000 0.00055 0.00055 0.43863 D32 0.04009 0.00002 0.00000 0.00123 0.00123 0.04132 D33 -0.00116 0.00001 0.00000 0.00031 0.00031 -0.00084 D34 1.83310 0.00000 0.00000 -0.00105 -0.00105 1.83205 D35 -1.75778 -0.00003 0.00000 0.00055 0.00055 -1.75723 D36 0.47882 0.00002 0.00000 0.00167 0.00167 0.48049 D37 -1.79309 0.00002 0.00000 0.00273 0.00273 -1.79036 D38 -1.83433 0.00001 0.00000 0.00181 0.00181 -1.83252 D39 -0.00008 0.00000 0.00000 0.00045 0.00045 0.00037 D40 2.69223 -0.00003 0.00000 0.00205 0.00205 2.69428 D41 -1.35436 0.00002 0.00000 0.00317 0.00317 -1.35118 D42 1.79776 0.00004 0.00000 -0.00013 -0.00013 1.79763 D43 1.75651 0.00004 0.00000 -0.00104 -0.00105 1.75547 D44 -2.69242 0.00002 0.00000 -0.00241 -0.00241 -2.69483 D45 -0.00011 -0.00001 0.00000 -0.00081 -0.00081 -0.00092 D46 2.23649 0.00004 0.00000 0.00031 0.00031 2.23680 D47 -0.43903 -0.00002 0.00000 -0.00023 -0.00022 -0.43926 D48 -0.48028 -0.00002 0.00000 -0.00114 -0.00114 -0.48142 D49 1.35397 -0.00003 0.00000 -0.00250 -0.00250 1.35147 D50 -2.23690 -0.00006 0.00000 -0.00091 -0.00091 -2.23781 D51 -0.00030 -0.00001 0.00000 0.00022 0.00022 -0.00009 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007434 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-2.756042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325622 0.703298 -0.257002 2 6 0 -0.433036 1.437236 0.503089 3 6 0 -0.433839 -1.437358 0.503947 4 6 0 -1.325540 -0.703574 -0.257126 5 1 0 -0.382743 -2.517634 0.391854 6 1 0 -0.384323 2.517691 0.391712 7 6 0 1.571981 -0.692623 -0.261918 8 6 0 1.572239 0.693099 -0.261683 9 1 0 2.090209 -1.236547 0.522550 10 1 0 2.091105 1.236038 0.522992 11 1 0 1.444600 1.235654 -1.191464 12 1 0 1.443290 -1.235044 -1.191712 13 1 0 -0.093202 -1.068455 1.464651 14 1 0 -0.091740 1.068619 1.463610 15 1 0 -1.892565 1.213498 -1.034397 16 1 0 -1.892015 -1.213854 -1.034833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383154 0.000000 3 C 2.440642 2.874594 0.000000 4 C 1.406873 2.440811 1.383041 0.000000 5 H 3.418251 3.956754 1.087277 2.144960 0.000000 6 H 2.144503 1.087272 3.956951 3.418103 5.035325 7 C 3.216322 3.023513 2.272552 2.897545 2.753003 8 C 2.897883 2.271508 3.024795 3.216806 3.815478 9 H 4.004823 3.676447 2.532092 3.543910 2.788146 10 H 3.544888 2.532226 3.677330 4.005515 4.497464 11 H 2.971658 2.537255 3.680753 3.508171 4.464667 12 H 3.506812 3.678863 2.537676 2.970240 2.736259 13 H 2.760808 2.705287 1.084009 2.148561 1.826157 14 H 2.148588 1.083956 2.705163 2.761135 3.754272 15 H 1.089069 2.131701 3.394323 2.144956 4.270258 16 H 2.145063 3.394422 2.131684 1.089086 2.452179 6 7 8 9 10 6 H 0.000000 7 C 3.815818 0.000000 8 C 2.753942 1.385722 0.000000 9 H 4.498303 1.086188 2.146357 0.000000 10 H 2.790629 2.145998 1.086149 2.472586 0.000000 11 H 2.737704 2.144419 1.084043 3.076757 1.832302 12 H 4.464349 1.084112 2.144602 1.832267 3.076706 13 H 3.754516 2.427987 2.976071 2.383924 3.311889 14 H 1.826028 2.974455 2.426206 3.310632 2.382772 15 H 2.451428 4.029032 3.587864 4.928417 4.277335 16 H 4.269964 3.587248 4.029304 4.275988 4.928899 11 12 13 14 15 11 H 0.000000 12 H 2.470698 0.000000 13 H 3.837799 3.073243 0.000000 14 H 3.072077 3.835872 2.137075 0.000000 15 H 3.340932 4.141019 3.832788 3.082856 0.000000 16 H 4.142176 3.339059 3.082903 3.833131 2.427353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320284 0.704856 -0.290690 2 6 0 -0.444982 1.437669 0.490300 3 6 0 -0.449123 -1.436922 0.490718 4 6 0 -1.321822 -0.702016 -0.291017 5 1 0 -0.396651 -2.517243 0.379700 6 1 0 -0.392414 2.518080 0.380258 7 6 0 1.575020 -0.694418 -0.227631 8 6 0 1.576872 0.691303 -0.227188 9 1 0 2.074019 -1.239035 0.568733 10 1 0 2.077759 1.233548 0.569557 11 1 0 1.471771 1.234116 -1.159635 12 1 0 1.467615 -1.236579 -1.160275 13 1 0 -0.130759 -1.068528 1.459225 14 1 0 -0.126806 1.068543 1.458531 15 1 0 -1.868189 1.215805 -1.081134 16 1 0 -1.870431 -1.211547 -1.081912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388016 3.4614441 2.2573196 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 224.0182557757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. SCF Done: E(RB3LYP) = -234.543893746 A.U. after 9 cycles Convg = 0.8056D-08 -V/T = 2.0103 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 -0.000222319 0.000189392 0.000123963 2 6 -0.000106862 -0.000093548 -0.000089123 3 6 0.000094730 0.000087748 -0.000141962 4 6 -0.000288375 -0.000197291 0.000167944 5 1 -0.000052371 -0.000015551 0.000020647 6 1 0.000058158 0.000027795 -0.000004891 7 6 -0.000113271 -0.000259009 0.000035333 8 6 -0.000096427 0.000156103 0.000039289 9 1 0.000069417 0.000000637 0.000036129 10 1 0.000056477 0.000053681 0.000050433 11 1 0.000101587 0.000082413 -0.000060364 12 1 0.000112515 -0.000041760 -0.000027768 13 1 0.000131298 0.000019352 -0.000009510 14 1 0.000116765 -0.000020745 0.000027542 15 1 0.000065210 -0.000022032 -0.000084018 16 1 0.000073465 0.000032816 -0.000083644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288375 RMS 0.000106880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240202 RMS 0.000042150 Search for a saddle point. Step number 9 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01561 0.00531 0.00988 0.01670 0.01808 Eigenvalues --- 0.02031 0.02485 0.03583 0.03668 0.03837 Eigenvalues --- 0.03940 0.05062 0.05162 0.05498 0.05563 Eigenvalues --- 0.09403 0.09761 0.12566 0.12697 0.13094 Eigenvalues --- 0.13848 0.14481 0.14787 0.14865 0.15651 Eigenvalues --- 0.15927 0.15963 0.19185 0.28157 0.28309 Eigenvalues --- 0.29713 0.29818 0.30076 0.31154 0.31835 Eigenvalues --- 0.32270 0.34939 0.34939 0.36613 0.38572 Eigenvalues --- 0.41641 0.48564 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R17 D40 1 -0.37771 -0.35483 -0.26124 -0.25519 -0.18760 D44 R13 R7 D24 R12 1 0.18758 -0.18152 -0.17136 0.16799 -0.16558 RFO step: Lambda0=1.676604423D-08 Lambda=-2.01082244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086443 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61378 0.00005 0.00000 0.00003 0.00003 2.61381 R2 2.65860 0.00013 0.00000 0.00042 0.00042 2.65902 R3 2.05804 0.00002 0.00000 0.00006 0.00006 2.05810 R4 2.05465 0.00004 0.00000 0.00004 0.00004 2.05468 R5 4.29253 0.00003 0.00000 0.00035 0.00035 4.29287 R6 4.78521 0.00005 0.00000 -0.00076 -0.00076 4.78445 R7 4.79472 0.00005 0.00000 0.00115 0.00115 4.79587 R8 2.04838 0.00006 0.00000 0.00016 0.00016 2.04854 R9 2.61357 0.00008 0.00000 0.00012 0.00012 2.61369 R10 2.05466 0.00002 0.00000 0.00004 0.00004 2.05470 R11 4.29450 0.00000 0.00000 0.00116 0.00116 4.29566 R12 4.78496 0.00005 0.00000 0.00028 0.00028 4.78524 R13 4.79551 0.00004 0.00000 0.00157 0.00157 4.79709 R14 2.04848 0.00004 0.00000 0.00009 0.00009 2.04857 R15 2.05807 0.00001 0.00000 0.00003 0.00003 2.05810 R16 5.20242 0.00000 0.00000 0.00082 0.00082 5.20324 R17 5.20420 -0.00002 0.00000 -0.00161 -0.00161 5.20258 R18 2.61864 0.00024 0.00000 0.00048 0.00048 2.61912 R19 2.05260 0.00002 0.00000 0.00009 0.00010 2.05269 R20 2.04867 0.00002 0.00000 0.00013 0.00013 2.04881 R21 4.58823 -0.00007 0.00000 -0.00071 -0.00071 4.58752 R22 2.05252 0.00004 0.00000 0.00017 0.00017 2.05269 R23 2.04855 0.00006 0.00000 0.00023 0.00023 2.04877 R24 4.58487 -0.00004 0.00000 -0.00095 -0.00095 4.58391 A1 2.13015 -0.00004 0.00000 0.00010 0.00010 2.13025 A2 2.07102 0.00003 0.00000 -0.00003 -0.00003 2.07099 A3 2.05832 0.00000 0.00000 -0.00025 -0.00024 2.05808 A4 2.09430 0.00000 0.00000 0.00016 0.00016 2.09447 A5 1.78323 0.00008 0.00000 0.00109 0.00109 1.78432 A6 2.22110 0.00008 0.00000 0.00111 0.00111 2.22221 A7 1.63923 0.00008 0.00000 0.00162 0.00162 1.64086 A8 2.10563 0.00002 0.00000 0.00016 0.00016 2.10579 A9 1.60590 -0.00005 0.00000 -0.00078 -0.00078 1.60512 A10 1.54817 -0.00005 0.00000 -0.00153 -0.00153 1.54665 A11 1.99830 -0.00002 0.00000 -0.00002 -0.00002 1.99828 A12 0.73962 0.00000 0.00000 -0.00004 -0.00004 0.73958 A13 1.21553 -0.00005 0.00000 -0.00115 -0.00115 1.21438 A14 1.90900 -0.00004 0.00000 -0.00091 -0.00091 1.90808 A15 2.09521 -0.00004 0.00000 -0.00017 -0.00017 2.09504 A16 1.78211 0.00009 0.00000 0.00105 0.00105 1.78316 A17 2.22013 0.00008 0.00000 0.00093 0.00093 2.22106 A18 1.63776 0.00010 0.00000 0.00168 0.00168 1.63945 A19 2.10568 0.00003 0.00000 0.00014 0.00014 2.10582 A20 1.60351 0.00001 0.00000 0.00034 0.00034 1.60385 A21 1.54636 -0.00002 0.00000 -0.00057 -0.00057 1.54579 A22 1.99844 -0.00001 0.00000 0.00002 0.00002 1.99846 A23 0.73956 -0.00001 0.00000 -0.00014 -0.00014 0.73942 A24 1.21670 -0.00006 0.00000 -0.00142 -0.00142 1.21528 A25 1.90987 -0.00005 0.00000 -0.00123 -0.00123 1.90864 A26 2.13004 -0.00002 0.00000 0.00026 0.00026 2.13030 A27 2.05847 -0.00001 0.00000 -0.00034 -0.00034 2.05813 A28 2.07114 0.00003 0.00000 -0.00008 -0.00008 2.07106 A29 1.90479 -0.00004 0.00000 -0.00016 -0.00016 1.90463 A30 2.29563 -0.00003 0.00000 -0.00023 -0.00023 2.29539 A31 1.40533 0.00003 0.00000 0.00007 0.00007 1.40540 A32 1.35687 0.00000 0.00000 -0.00020 -0.00020 1.35668 A33 0.70987 0.00001 0.00000 -0.00003 -0.00003 0.70984 A34 2.09503 -0.00002 0.00000 -0.00024 -0.00024 2.09479 A35 2.09498 0.00004 0.00000 0.00051 0.00051 2.09549 A36 1.72622 -0.00003 0.00000 0.00025 0.00025 1.72647 A37 2.01031 -0.00002 0.00000 -0.00013 -0.00013 2.01018 A38 1.30375 0.00000 0.00000 -0.00100 -0.00100 1.30275 A39 2.03871 0.00003 0.00000 0.00012 0.00012 2.03883 A40 1.90444 -0.00001 0.00000 0.00024 0.00024 1.90468 A41 2.29488 0.00001 0.00000 0.00048 0.00048 2.29535 A42 1.40687 -0.00001 0.00000 -0.00035 -0.00035 1.40652 A43 1.35743 -0.00001 0.00000 -0.00019 -0.00019 1.35724 A44 0.70976 0.00002 0.00000 0.00025 0.00025 0.71001 A45 2.09450 0.00000 0.00000 -0.00020 -0.00020 2.09430 A46 2.09477 0.00004 0.00000 0.00048 0.00048 2.09525 A47 1.72619 -0.00001 0.00000 0.00050 0.00050 1.72669 A48 2.01053 -0.00004 0.00000 -0.00032 -0.00032 2.01021 A49 1.30418 -0.00001 0.00000 -0.00110 -0.00109 1.30309 A50 2.03946 0.00001 0.00000 0.00033 0.00033 2.03979 D1 3.01756 -0.00002 0.00000 -0.00158 -0.00158 3.01598 D2 1.01159 -0.00002 0.00000 -0.00097 -0.00097 1.01062 D3 0.93467 -0.00003 0.00000 -0.00169 -0.00169 0.93298 D4 1.43338 -0.00001 0.00000 -0.00077 -0.00077 1.43261 D5 -0.57877 -0.00002 0.00000 -0.00083 -0.00083 -0.57960 D6 0.11302 0.00003 0.00000 -0.00066 -0.00066 0.11236 D7 -1.89296 0.00002 0.00000 -0.00004 -0.00004 -1.89300 D8 -1.96987 0.00002 0.00000 -0.00076 -0.00076 -1.97064 D9 -1.47117 0.00004 0.00000 0.00016 0.00016 -1.47101 D10 2.79988 0.00003 0.00000 0.00009 0.00009 2.79997 D11 0.00126 -0.00001 0.00000 -0.00012 -0.00012 0.00114 D12 -2.90571 0.00003 0.00000 0.00065 0.00065 -2.90506 D13 2.90745 -0.00005 0.00000 -0.00101 -0.00101 2.90643 D14 0.00048 -0.00001 0.00000 -0.00025 -0.00025 0.00023 D15 -0.86387 0.00000 0.00000 0.00077 0.00077 -0.86310 D16 -3.01555 -0.00002 0.00000 0.00076 0.00077 -3.01478 D17 -0.11021 -0.00007 0.00000 -0.00004 -0.00004 -0.11026 D18 -1.01270 0.00002 0.00000 0.00124 0.00124 -1.01147 D19 1.89263 -0.00003 0.00000 0.00043 0.00043 1.89306 D20 -0.93659 0.00004 0.00000 0.00212 0.00212 -0.93447 D21 1.96874 -0.00001 0.00000 0.00132 0.00132 1.97006 D22 -1.43425 0.00001 0.00000 0.00107 0.00107 -1.43318 D23 1.47108 -0.00004 0.00000 0.00027 0.00027 1.47135 D24 0.57796 0.00003 0.00000 0.00079 0.00079 0.57875 D25 -2.79989 -0.00002 0.00000 -0.00002 -0.00002 -2.79991 D26 0.86509 0.00000 0.00000 -0.00107 -0.00108 0.86401 D27 -0.00054 -0.00001 0.00000 0.00010 0.00010 -0.00044 D28 -0.04270 0.00000 0.00000 -0.00026 -0.00026 -0.04296 D29 1.79019 -0.00001 0.00000 -0.00062 -0.00062 1.78956 D30 -1.79909 -0.00002 0.00000 -0.00080 -0.00080 -1.79990 D31 0.43863 0.00001 0.00000 0.00037 0.00037 0.43900 D32 0.04132 0.00000 0.00000 0.00052 0.00052 0.04184 D33 -0.00084 0.00001 0.00000 0.00016 0.00016 -0.00068 D34 1.83205 0.00000 0.00000 -0.00020 -0.00020 1.83185 D35 -1.75723 -0.00002 0.00000 -0.00038 -0.00038 -1.75762 D36 0.48049 0.00001 0.00000 0.00079 0.00079 0.48128 D37 -1.79036 0.00000 0.00000 0.00087 0.00087 -1.78948 D38 -1.83252 0.00001 0.00000 0.00052 0.00052 -1.83200 D39 0.00037 0.00000 0.00000 0.00015 0.00015 0.00053 D40 2.69428 -0.00002 0.00000 -0.00003 -0.00003 2.69425 D41 -1.35118 0.00002 0.00000 0.00115 0.00115 -1.35004 D42 1.79763 0.00001 0.00000 0.00056 0.00056 1.79819 D43 1.75547 0.00002 0.00000 0.00020 0.00020 1.75567 D44 -2.69483 0.00001 0.00000 -0.00016 -0.00016 -2.69499 D45 -0.00092 0.00000 0.00000 -0.00034 -0.00034 -0.00127 D46 2.23680 0.00003 0.00000 0.00083 0.00083 2.23763 D47 -0.43926 -0.00002 0.00000 -0.00015 -0.00015 -0.43941 D48 -0.48142 -0.00001 0.00000 -0.00050 -0.00050 -0.48193 D49 1.35147 -0.00002 0.00000 -0.00087 -0.00087 1.35060 D50 -2.23781 -0.00003 0.00000 -0.00105 -0.00105 -2.23886 D51 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003114 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-9.972815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326644 0.703402 -0.256372 2 6 0 -0.433173 1.437479 0.502576 3 6 0 -0.433990 -1.437797 0.503389 4 6 0 -1.326584 -0.703692 -0.256440 5 1 0 -0.382909 -2.518006 0.390442 6 1 0 -0.383495 2.517794 0.390085 7 6 0 1.572631 -0.692680 -0.261826 8 6 0 1.572543 0.693297 -0.261542 9 1 0 2.090142 -1.236298 0.523397 10 1 0 2.090544 1.236196 0.523854 11 1 0 1.445942 1.236365 -1.191306 12 1 0 1.444938 -1.235615 -1.191540 13 1 0 -0.092458 -1.069538 1.464078 14 1 0 -0.091164 1.069454 1.463165 15 1 0 -1.893911 1.213358 -1.033731 16 1 0 -1.893611 -1.213676 -1.033958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383171 0.000000 3 C 2.441065 2.875276 0.000000 4 C 1.407094 2.441087 1.383103 0.000000 5 H 3.418548 3.957394 1.087298 2.144927 0.000000 6 H 2.144634 1.087291 3.957535 3.418389 5.035800 7 C 3.217898 3.024093 2.273165 2.899241 2.753435 8 C 2.899209 2.271691 3.025368 3.218158 3.815933 9 H 4.005609 3.676498 2.532241 3.544831 2.788626 10 H 3.545391 2.531821 3.677489 4.006094 4.497755 11 H 2.974118 2.537865 3.682020 3.510654 4.465638 12 H 3.509414 3.680049 2.538509 2.972993 2.736460 13 H 2.761608 2.706605 1.084058 2.148742 1.826229 14 H 2.148770 1.084041 2.706475 2.761766 3.755758 15 H 1.089098 2.131718 3.394515 2.145023 4.270184 16 H 2.145060 3.394472 2.131703 1.089099 2.452022 6 7 8 9 10 6 H 0.000000 7 C 3.815568 0.000000 8 C 2.753088 1.385977 0.000000 9 H 4.497762 1.086238 2.146480 0.000000 10 H 2.789491 2.146180 1.086237 2.472494 0.000000 11 H 2.736732 2.145040 1.084164 3.077216 1.832291 12 H 4.464615 1.084183 2.145200 1.832293 3.077212 13 H 3.755944 2.427610 2.976169 2.382527 3.311484 14 H 1.826102 2.974714 2.425702 3.310250 2.381168 15 H 2.451563 4.030600 3.589296 4.929315 4.278140 16 H 4.269920 3.589214 4.030806 4.277400 4.929720 11 12 13 14 15 11 H 0.000000 12 H 2.471980 0.000000 13 H 3.838610 3.073023 0.000000 14 H 3.071933 3.836719 2.138993 0.000000 15 H 3.343647 4.143705 3.833523 3.083034 0.000000 16 H 4.144885 3.342337 3.083035 3.833683 2.427035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320983 0.705331 -0.290084 2 6 0 -0.444559 1.438024 0.489790 3 6 0 -0.449483 -1.437248 0.490071 4 6 0 -1.322923 -0.701762 -0.290401 5 1 0 -0.397298 -2.517513 0.378164 6 1 0 -0.390714 2.518283 0.378691 7 6 0 1.575630 -0.694883 -0.227625 8 6 0 1.577507 0.691093 -0.227096 9 1 0 2.073764 -1.239352 0.569450 10 1 0 2.077672 1.233138 0.570358 11 1 0 1.473571 1.234475 -1.159483 12 1 0 1.469057 -1.237501 -1.160181 13 1 0 -0.130108 -1.069616 1.458589 14 1 0 -0.125751 1.069372 1.458089 15 1 0 -1.869092 1.216209 -1.080473 16 1 0 -1.872238 -1.210824 -1.081125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384316 3.4593035 2.2556987 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 223.9795602381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. SCF Done: E(RB3LYP) = -234.543895111 A.U. after 8 cycles Convg = 0.3170D-08 -V/T = 2.0103 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 -0.000113674 0.000085323 0.000100739 2 6 -0.000093175 -0.000111508 -0.000036014 3 6 0.000017683 0.000124035 -0.000111857 4 6 -0.000169473 -0.000105222 0.000159716 5 1 -0.000056320 -0.000003846 0.000036206 6 1 0.000008272 0.000017286 0.000019693 7 6 -0.000112978 -0.000010927 0.000025652 8 6 -0.000057111 -0.000049688 0.000007796 9 1 0.000050359 0.000019244 0.000008662 10 1 0.000036970 0.000010404 0.000008947 11 1 0.000072938 0.000000315 -0.000012882 12 1 0.000092147 0.000020073 -0.000004947 13 1 0.000107516 0.000022481 -0.000044659 14 1 0.000077242 -0.000018038 -0.000025797 15 1 0.000067367 -0.000028118 -0.000062148 16 1 0.000072238 0.000028186 -0.000069107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169473 RMS 0.000069342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077167 RMS 0.000023525 Search for a saddle point. Step number 10 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 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01621 0.00514 0.01127 0.01800 0.01812 Eigenvalues --- 0.02034 0.02487 0.03064 0.03667 0.03837 Eigenvalues --- 0.03934 0.04965 0.05150 0.05415 0.05541 Eigenvalues --- 0.09294 0.09757 0.12528 0.12700 0.13034 Eigenvalues --- 0.13854 0.14156 0.14783 0.14864 0.15563 Eigenvalues --- 0.15665 0.15938 0.19190 0.28158 0.28297 Eigenvalues --- 0.29699 0.29811 0.30113 0.31158 0.31838 Eigenvalues --- 0.32270 0.34939 0.34940 0.36642 0.38574 Eigenvalues --- 0.41703 0.48590 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R17 R13 1 -0.39100 -0.34931 -0.26989 -0.23391 -0.20335 D44 R7 D40 R12 D24 1 0.18281 -0.18223 -0.18167 -0.17446 0.16053 RFO step: Lambda0=1.417671744D-08 Lambda=-1.36970209D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067945 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 -0.00003 0.00000 0.00000 0.00000 2.61381 R2 2.65902 -0.00002 0.00000 -0.00006 -0.00006 2.65896 R3 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R4 2.05468 0.00002 0.00000 0.00002 0.00002 2.05470 R5 4.29287 0.00002 0.00000 -0.00096 -0.00096 4.29191 R6 4.78445 0.00003 0.00000 -0.00095 -0.00095 4.78349 R7 4.79587 0.00003 0.00000 0.00108 0.00108 4.79695 R8 2.04854 0.00001 0.00000 0.00001 0.00001 2.04855 R9 2.61369 -0.00004 0.00000 -0.00006 -0.00006 2.61363 R10 2.05470 0.00000 0.00000 0.00003 0.00003 2.05472 R11 4.29566 0.00000 0.00000 0.00062 0.00062 4.29628 R12 4.78524 0.00003 0.00000 0.00070 0.00070 4.78594 R13 4.79709 0.00003 0.00000 0.00203 0.00203 4.79911 R14 2.04857 0.00001 0.00000 -0.00002 -0.00002 2.04856 R15 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R16 5.20324 0.00000 0.00000 0.00078 0.00078 5.20402 R17 5.20258 0.00000 0.00000 -0.00240 -0.00240 5.20019 R18 2.61912 -0.00008 0.00000 -0.00023 -0.00023 2.61889 R19 2.05269 -0.00001 0.00000 0.00003 0.00003 2.05272 R20 2.04881 -0.00002 0.00000 0.00000 0.00000 2.04881 R21 4.58752 -0.00007 0.00000 -0.00121 -0.00121 4.58630 R22 2.05269 0.00000 0.00000 0.00006 0.00006 2.05275 R23 2.04877 -0.00001 0.00000 0.00003 0.00003 2.04880 R24 4.58391 -0.00003 0.00000 -0.00147 -0.00147 4.58244 A1 2.13025 -0.00003 0.00000 -0.00014 -0.00014 2.13010 A2 2.07099 0.00003 0.00000 0.00003 0.00003 2.07102 A3 2.05808 0.00000 0.00000 -0.00018 -0.00018 2.05790 A4 2.09447 -0.00001 0.00000 -0.00003 -0.00003 2.09444 A5 1.78432 0.00005 0.00000 0.00119 0.00119 1.78551 A6 2.22221 0.00005 0.00000 0.00122 0.00122 2.22343 A7 1.64086 0.00004 0.00000 0.00155 0.00155 1.64240 A8 2.10579 0.00001 0.00000 0.00004 0.00004 2.10583 A9 1.60512 -0.00002 0.00000 -0.00061 -0.00061 1.60451 A10 1.54665 -0.00001 0.00000 -0.00111 -0.00111 1.54554 A11 1.99828 -0.00001 0.00000 -0.00002 -0.00002 1.99825 A12 0.73958 -0.00001 0.00000 -0.00003 -0.00003 0.73955 A13 1.21438 -0.00003 0.00000 -0.00069 -0.00069 1.21368 A14 1.90808 -0.00003 0.00000 -0.00054 -0.00054 1.90755 A15 2.09504 -0.00003 0.00000 -0.00018 -0.00018 2.09486 A16 1.78316 0.00006 0.00000 0.00111 0.00111 1.78427 A17 2.22106 0.00006 0.00000 0.00094 0.00094 2.22200 A18 1.63945 0.00006 0.00000 0.00163 0.00163 1.64108 A19 2.10582 0.00002 0.00000 0.00003 0.00003 2.10585 A20 1.60385 0.00001 0.00000 0.00050 0.00050 1.60435 A21 1.54579 0.00001 0.00000 -0.00009 -0.00009 1.54570 A22 1.99846 0.00000 0.00000 -0.00002 -0.00002 1.99844 A23 0.73942 -0.00001 0.00000 -0.00023 -0.00023 0.73919 A24 1.21528 -0.00004 0.00000 -0.00126 -0.00126 1.21402 A25 1.90864 -0.00004 0.00000 -0.00125 -0.00125 1.90740 A26 2.13030 -0.00003 0.00000 -0.00008 -0.00008 2.13022 A27 2.05813 0.00000 0.00000 -0.00026 -0.00026 2.05788 A28 2.07106 0.00002 0.00000 0.00003 0.00003 2.07109 A29 1.90463 -0.00002 0.00000 -0.00023 -0.00023 1.90439 A30 2.29539 -0.00002 0.00000 -0.00032 -0.00032 2.29508 A31 1.40540 0.00002 0.00000 0.00043 0.00043 1.40583 A32 1.35668 0.00002 0.00000 0.00049 0.00049 1.35717 A33 0.70984 0.00000 0.00000 -0.00004 -0.00004 0.70980 A34 2.09479 -0.00002 0.00000 -0.00048 -0.00048 2.09431 A35 2.09549 0.00001 0.00000 0.00026 0.00026 2.09575 A36 1.72647 -0.00002 0.00000 0.00002 0.00002 1.72650 A37 2.01018 0.00001 0.00000 -0.00004 -0.00004 2.01015 A38 1.30275 0.00001 0.00000 -0.00043 -0.00043 1.30233 A39 2.03883 0.00003 0.00000 0.00074 0.00074 2.03957 A40 1.90468 -0.00001 0.00000 0.00017 0.00017 1.90485 A41 2.29535 0.00000 0.00000 0.00045 0.00045 2.29580 A42 1.40652 0.00000 0.00000 0.00010 0.00010 1.40661 A43 1.35724 0.00001 0.00000 0.00054 0.00054 1.35778 A44 0.71001 0.00001 0.00000 0.00033 0.00033 0.71033 A45 2.09430 -0.00001 0.00000 -0.00054 -0.00054 2.09376 A46 2.09525 0.00001 0.00000 0.00019 0.00018 2.09543 A47 1.72669 -0.00001 0.00000 0.00023 0.00023 1.72692 A48 2.01021 0.00000 0.00000 -0.00015 -0.00015 2.01006 A49 1.30309 0.00000 0.00000 -0.00048 -0.00048 1.30261 A50 2.03979 0.00001 0.00000 0.00107 0.00107 2.04086 D1 3.01598 0.00000 0.00000 -0.00085 -0.00085 3.01513 D2 1.01062 0.00000 0.00000 -0.00055 -0.00055 1.01007 D3 0.93298 0.00000 0.00000 -0.00114 -0.00114 0.93184 D4 1.43261 -0.00001 0.00000 -0.00046 -0.00046 1.43215 D5 -0.57960 0.00000 0.00000 -0.00089 -0.00089 -0.58049 D6 0.11236 0.00003 0.00000 0.00060 0.00060 0.11296 D7 -1.89300 0.00003 0.00000 0.00090 0.00090 -1.89210 D8 -1.97064 0.00003 0.00000 0.00031 0.00031 -1.97032 D9 -1.47101 0.00002 0.00000 0.00099 0.00099 -1.47002 D10 2.79997 0.00003 0.00000 0.00056 0.00056 2.80053 D11 0.00114 -0.00001 0.00000 -0.00027 -0.00027 0.00087 D12 -2.90506 0.00002 0.00000 0.00123 0.00123 -2.90383 D13 2.90643 -0.00004 0.00000 -0.00168 -0.00168 2.90475 D14 0.00023 0.00000 0.00000 -0.00018 -0.00018 0.00005 D15 -0.86310 -0.00001 0.00000 0.00036 0.00036 -0.86274 D16 -3.01478 -0.00003 0.00000 0.00036 0.00036 -3.01442 D17 -0.11026 -0.00006 0.00000 -0.00119 -0.00119 -0.11145 D18 -1.01147 0.00001 0.00000 0.00123 0.00123 -1.01024 D19 1.89306 -0.00003 0.00000 -0.00032 -0.00032 1.89274 D20 -0.93447 0.00001 0.00000 0.00200 0.00200 -0.93247 D21 1.97006 -0.00003 0.00000 0.00044 0.00045 1.97050 D22 -1.43318 0.00001 0.00000 0.00119 0.00119 -1.43199 D23 1.47135 -0.00002 0.00000 -0.00036 -0.00036 1.47098 D24 0.57875 0.00001 0.00000 0.00080 0.00080 0.57955 D25 -2.79991 -0.00003 0.00000 -0.00075 -0.00075 -2.80066 D26 0.86401 0.00002 0.00000 -0.00080 -0.00080 0.86321 D27 -0.00044 0.00000 0.00000 0.00017 0.00017 -0.00027 D28 -0.04296 0.00001 0.00000 0.00000 0.00000 -0.04296 D29 1.78956 0.00000 0.00000 -0.00005 -0.00005 1.78952 D30 -1.79990 -0.00001 0.00000 -0.00136 -0.00136 -1.80126 D31 0.43900 0.00000 0.00000 0.00039 0.00039 0.43939 D32 0.04184 -0.00001 0.00000 0.00037 0.00037 0.04221 D33 -0.00068 0.00000 0.00000 0.00020 0.00020 -0.00048 D34 1.83185 -0.00001 0.00000 0.00015 0.00015 1.83200 D35 -1.75762 -0.00002 0.00000 -0.00116 -0.00116 -1.75878 D36 0.48128 0.00000 0.00000 0.00059 0.00059 0.48187 D37 -1.78948 0.00000 0.00000 0.00047 0.00047 -1.78901 D38 -1.83200 0.00001 0.00000 0.00030 0.00030 -1.83170 D39 0.00053 0.00000 0.00000 0.00025 0.00025 0.00078 D40 2.69425 -0.00001 0.00000 -0.00106 -0.00106 2.69319 D41 -1.35004 0.00000 0.00000 0.00069 0.00069 -1.34935 D42 1.79819 0.00001 0.00000 0.00115 0.00115 1.79933 D43 1.75567 0.00002 0.00000 0.00098 0.00098 1.75665 D44 -2.69499 0.00001 0.00000 0.00093 0.00093 -2.69406 D45 -0.00127 0.00000 0.00000 -0.00039 -0.00039 -0.00165 D46 2.23763 0.00002 0.00000 0.00136 0.00136 2.23900 D47 -0.43941 -0.00001 0.00000 -0.00002 -0.00002 -0.43943 D48 -0.48193 0.00000 0.00000 -0.00019 -0.00019 -0.48212 D49 1.35060 -0.00001 0.00000 -0.00024 -0.00024 1.35036 D50 -2.23886 -0.00002 0.00000 -0.00155 -0.00155 -2.24042 D51 0.00004 0.00000 0.00000 0.00020 0.00020 0.00023 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003137 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-6.778096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327599 0.703326 -0.255772 2 6 0 -0.433089 1.437159 0.502187 3 6 0 -0.434197 -1.437804 0.502951 4 6 0 -1.327756 -0.703736 -0.255724 5 1 0 -0.383278 -2.518003 0.389701 6 1 0 -0.382717 2.517383 0.389059 7 6 0 1.572900 -0.692452 -0.261760 8 6 0 1.572398 0.693405 -0.261432 9 1 0 2.090233 -1.235493 0.524000 10 1 0 2.090118 1.235942 0.524440 11 1 0 1.447214 1.236646 -1.191305 12 1 0 1.446598 -1.235637 -1.191516 13 1 0 -0.091857 -1.069822 1.463449 14 1 0 -0.090717 1.069449 1.462775 15 1 0 -1.894607 1.213130 -1.033415 16 1 0 -1.894844 -1.213450 -1.033370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383170 0.000000 3 C 2.440956 2.874963 0.000000 4 C 1.407063 2.440961 1.383073 0.000000 5 H 3.418382 3.957074 1.087312 2.144802 0.000000 6 H 2.144624 1.087299 3.957161 3.418253 5.035386 7 C 3.218870 3.023715 2.273493 2.900685 2.753846 8 C 2.900019 2.271181 3.025351 3.219150 3.815990 9 H 4.006075 3.675690 2.532611 3.545897 2.789466 10 H 3.545871 2.531316 3.677165 4.006604 4.497548 11 H 2.976447 2.538437 3.682783 3.512955 4.466281 12 H 3.511604 3.680447 2.539582 2.975847 2.737362 13 H 2.761672 2.706551 1.084050 2.148725 1.826222 14 H 2.148796 1.084047 2.706577 2.761827 3.755914 15 H 1.089094 2.131736 3.394211 2.144877 4.269745 16 H 2.144867 3.394170 2.131691 1.089096 2.451902 6 7 8 9 10 6 H 0.000000 7 C 3.814583 0.000000 8 C 2.751819 1.385856 0.000000 9 H 4.496417 1.086253 2.146090 0.000000 10 H 2.788429 2.145769 1.086267 2.471434 0.000000 11 H 2.736145 2.145057 1.084180 3.076884 1.832242 12 H 4.464277 1.084182 2.145247 1.832284 3.076902 13 H 3.755923 2.426968 2.975555 2.381497 3.310483 14 H 1.826100 2.974212 2.424922 3.309169 2.379965 15 H 2.451596 4.031166 3.589735 4.929528 4.278489 16 H 4.269537 3.590553 4.031594 4.278636 4.930133 11 12 13 14 15 11 H 0.000000 12 H 2.472283 0.000000 13 H 3.838783 3.072975 0.000000 14 H 3.072023 3.836928 2.139272 0.000000 15 H 3.345632 4.145492 3.833550 3.083120 0.000000 16 H 4.146958 3.345256 3.083098 3.833698 2.426579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321139 0.706362 -0.289555 2 6 0 -0.443067 1.438052 0.489405 3 6 0 -0.450626 -1.436902 0.489480 4 6 0 -1.324447 -0.700697 -0.289834 5 1 0 -0.399475 -2.517192 0.377210 6 1 0 -0.387630 2.518180 0.377743 7 6 0 1.575567 -0.695917 -0.227634 8 6 0 1.578158 0.689937 -0.226999 9 1 0 2.073056 -1.240257 0.569952 10 1 0 2.078462 1.231171 0.570959 11 1 0 1.476099 1.233623 -1.159435 12 1 0 1.469955 -1.238652 -1.160230 13 1 0 -0.130153 -1.069860 1.457850 14 1 0 -0.124209 1.069404 1.457696 15 1 0 -1.868556 1.217574 -1.080202 16 1 0 -1.874224 -1.208999 -1.080723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400140 3.4578294 2.2550046 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 223.9732999232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19757727. SCF Done: E(RB3LYP) = -234.543895914 A.U. after 8 cycles Convg = 0.5924D-08 -V/T = 2.0103 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 -0.000023269 0.000089393 0.000034428 2 6 -0.000058695 -0.000040729 -0.000010704 3 6 0.000022718 0.000042834 -0.000051122 4 6 -0.000067827 -0.000089290 0.000057804 5 1 -0.000041959 0.000002278 0.000043784 6 1 -0.000012953 0.000015686 0.000040354 7 6 -0.000112061 -0.000134741 0.000035288 8 6 -0.000028166 0.000079277 0.000013298 9 1 0.000021903 -0.000008579 -0.000000634 10 1 0.000015059 0.000029125 -0.000006856 11 1 0.000024949 -0.000004893 -0.000011771 12 1 0.000049121 0.000019354 -0.000010687 13 1 0.000085109 0.000020342 -0.000036551 14 1 0.000047934 -0.000015986 -0.000022451 15 1 0.000036927 -0.000010841 -0.000034373 16 1 0.000041210 0.000006771 -0.000039807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134741 RMS 0.000046583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089334 RMS 0.000015407 Search for a saddle point. Step number 11 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01579 0.00553 0.00932 0.01565 0.01814 Eigenvalues --- 0.02041 0.02483 0.02750 0.03666 0.03839 Eigenvalues --- 0.03967 0.04899 0.05142 0.05364 0.05544 Eigenvalues --- 0.09199 0.09754 0.12477 0.12707 0.12937 Eigenvalues --- 0.13760 0.13946 0.14777 0.14862 0.15420 Eigenvalues --- 0.15655 0.15938 0.19194 0.28156 0.28279 Eigenvalues --- 0.29689 0.29810 0.30127 0.31158 0.31837 Eigenvalues --- 0.32266 0.34939 0.34940 0.36682 0.38574 Eigenvalues --- 0.41737 0.48587 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R17 R13 1 -0.38503 -0.36694 -0.25952 -0.25911 -0.19887 R7 R12 R6 D44 D40 1 -0.19488 -0.18515 -0.17953 0.17408 -0.17303 RFO step: Lambda0=1.558040399D-08 Lambda=-5.44478639D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027049 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 -0.00002 0.00000 -0.00017 -0.00017 2.61364 R2 2.65896 0.00005 0.00000 0.00022 0.00022 2.65918 R3 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R4 2.05470 0.00001 0.00000 -0.00002 -0.00002 2.05468 R5 4.29191 0.00000 0.00000 0.00127 0.00127 4.29318 R6 4.78349 0.00001 0.00000 0.00134 0.00134 4.78483 R7 4.79695 0.00001 0.00000 0.00174 0.00174 4.79869 R8 2.04855 0.00001 0.00000 -0.00002 -0.00002 2.04853 R9 2.61363 -0.00001 0.00000 -0.00007 -0.00007 2.61356 R10 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R11 4.29628 -0.00002 0.00000 -0.00030 -0.00030 4.29598 R12 4.78594 0.00000 0.00000 0.00045 0.00045 4.78639 R13 4.79911 0.00001 0.00000 0.00082 0.00082 4.79994 R14 2.04856 0.00001 0.00000 0.00000 0.00000 2.04856 R15 2.05809 0.00000 0.00000 0.00001 0.00001 2.05811 R16 5.20402 0.00000 0.00000 0.00028 0.00028 5.20430 R17 5.20019 0.00001 0.00000 0.00098 0.00098 5.20116 R18 2.61889 0.00009 0.00000 0.00015 0.00015 2.61904 R19 2.05272 0.00001 0.00000 0.00005 0.00005 2.05277 R20 2.04881 -0.00001 0.00000 0.00004 0.00004 2.04885 R21 4.58630 -0.00005 0.00000 -0.00087 -0.00087 4.58543 R22 2.05275 0.00001 0.00000 0.00004 0.00004 2.05278 R23 2.04880 0.00000 0.00000 0.00003 0.00003 2.04883 R24 4.58244 -0.00002 0.00000 0.00045 0.00045 4.58289 A1 2.13010 -0.00001 0.00000 -0.00006 -0.00006 2.13005 A2 2.07102 0.00000 0.00000 0.00003 0.00003 2.07105 A3 2.05790 0.00000 0.00000 -0.00011 -0.00011 2.05779 A4 2.09444 0.00001 0.00000 0.00024 0.00024 2.09468 A5 1.78551 0.00001 0.00000 -0.00015 -0.00015 1.78536 A6 2.22343 0.00001 0.00000 -0.00026 -0.00026 2.22317 A7 1.64240 0.00000 0.00000 -0.00010 -0.00010 1.64231 A8 2.10583 0.00000 0.00000 0.00002 0.00002 2.10584 A9 1.60451 -0.00001 0.00000 -0.00017 -0.00017 1.60434 A10 1.54554 0.00001 0.00000 0.00006 0.00006 1.54561 A11 1.99825 -0.00001 0.00000 -0.00001 -0.00001 1.99825 A12 0.73955 0.00000 0.00000 -0.00028 -0.00028 0.73927 A13 1.21368 -0.00001 0.00000 -0.00017 -0.00017 1.21351 A14 1.90755 -0.00001 0.00000 -0.00051 -0.00051 1.90704 A15 2.09486 -0.00001 0.00000 -0.00005 -0.00005 2.09481 A16 1.78427 0.00001 0.00000 0.00030 0.00030 1.78457 A17 2.22200 0.00002 0.00000 0.00027 0.00027 2.22227 A18 1.64108 0.00001 0.00000 0.00034 0.00034 1.64141 A19 2.10585 0.00001 0.00000 -0.00004 -0.00004 2.10581 A20 1.60435 0.00001 0.00000 0.00024 0.00024 1.60459 A21 1.54570 0.00002 0.00000 0.00042 0.00042 1.54613 A22 1.99844 -0.00001 0.00000 -0.00008 -0.00008 1.99836 A23 0.73919 0.00000 0.00000 -0.00012 -0.00012 0.73908 A24 1.21402 -0.00002 0.00000 -0.00024 -0.00024 1.21378 A25 1.90740 -0.00002 0.00000 -0.00039 -0.00039 1.90700 A26 2.13022 -0.00001 0.00000 -0.00006 -0.00006 2.13016 A27 2.05788 0.00001 0.00000 -0.00008 -0.00008 2.05780 A28 2.07109 0.00000 0.00000 -0.00004 -0.00004 2.07105 A29 1.90439 -0.00001 0.00000 -0.00003 -0.00003 1.90436 A30 2.29508 -0.00002 0.00000 -0.00008 -0.00008 2.29500 A31 1.40583 0.00001 0.00000 0.00029 0.00029 1.40612 A32 1.35717 0.00002 0.00000 0.00064 0.00064 1.35781 A33 0.70980 0.00000 0.00000 -0.00002 -0.00002 0.70978 A34 2.09431 0.00000 0.00000 -0.00014 -0.00014 2.09417 A35 2.09575 -0.00001 0.00000 -0.00013 -0.00013 2.09562 A36 1.72650 -0.00001 0.00000 -0.00011 -0.00011 1.72639 A37 2.01015 0.00000 0.00000 -0.00013 -0.00013 2.01002 A38 1.30233 0.00001 0.00000 0.00035 0.00035 1.30267 A39 2.03957 0.00002 0.00000 0.00066 0.00066 2.04022 A40 1.90485 0.00000 0.00000 -0.00013 -0.00013 1.90472 A41 2.29580 0.00000 0.00000 -0.00019 -0.00019 2.29562 A42 1.40661 -0.00001 0.00000 0.00000 0.00000 1.40661 A43 1.35778 0.00001 0.00000 0.00040 0.00040 1.35818 A44 0.71033 0.00000 0.00000 -0.00014 -0.00014 0.71020 A45 2.09376 0.00002 0.00000 0.00006 0.00006 2.09382 A46 2.09543 -0.00001 0.00000 -0.00003 -0.00003 2.09541 A47 1.72692 -0.00001 0.00000 -0.00016 -0.00016 1.72677 A48 2.01006 -0.00001 0.00000 -0.00016 -0.00016 2.00989 A49 1.30261 0.00001 0.00000 0.00022 0.00022 1.30283 A50 2.04086 0.00001 0.00000 0.00026 0.00026 2.04112 D1 3.01513 0.00002 0.00000 0.00000 0.00000 3.01513 D2 1.01007 0.00001 0.00000 0.00013 0.00013 1.01020 D3 0.93184 0.00002 0.00000 0.00027 0.00027 0.93212 D4 1.43215 0.00000 0.00000 -0.00004 -0.00004 1.43211 D5 -0.58049 0.00002 0.00000 0.00064 0.00064 -0.57985 D6 0.11296 0.00002 0.00000 0.00068 0.00068 0.11363 D7 -1.89210 0.00001 0.00000 0.00081 0.00081 -1.89129 D8 -1.97032 0.00002 0.00000 0.00095 0.00095 -1.96938 D9 -1.47002 0.00001 0.00000 0.00064 0.00064 -1.46938 D10 2.80053 0.00002 0.00000 0.00132 0.00132 2.80185 D11 0.00087 -0.00001 0.00000 -0.00038 -0.00038 0.00049 D12 -2.90383 0.00000 0.00000 0.00050 0.00050 -2.90333 D13 2.90475 -0.00001 0.00000 -0.00103 -0.00103 2.90372 D14 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00009 D15 -0.86274 -0.00001 0.00000 -0.00012 -0.00012 -0.86286 D16 -3.01442 -0.00003 0.00000 -0.00065 -0.00065 -3.01507 D17 -0.11145 -0.00004 0.00000 -0.00155 -0.00155 -0.11299 D18 -1.01024 -0.00001 0.00000 -0.00002 -0.00002 -1.01026 D19 1.89274 -0.00001 0.00000 -0.00091 -0.00091 1.89182 D20 -0.93247 -0.00001 0.00000 -0.00002 -0.00002 -0.93249 D21 1.97050 -0.00002 0.00000 -0.00091 -0.00091 1.96959 D22 -1.43199 0.00000 0.00000 0.00003 0.00003 -1.43196 D23 1.47098 -0.00001 0.00000 -0.00086 -0.00086 1.47012 D24 0.57955 -0.00002 0.00000 -0.00023 -0.00023 0.57932 D25 -2.80066 -0.00002 0.00000 -0.00112 -0.00112 -2.80178 D26 0.86321 0.00001 0.00000 0.00002 0.00002 0.86323 D27 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D28 -0.04296 0.00001 0.00000 0.00019 0.00019 -0.04277 D29 1.78952 0.00000 0.00000 0.00011 0.00011 1.78962 D30 -1.80126 0.00000 0.00000 -0.00026 -0.00026 -1.80152 D31 0.43939 0.00000 0.00000 -0.00007 -0.00007 0.43933 D32 0.04221 -0.00001 0.00000 -0.00010 -0.00010 0.04211 D33 -0.00048 0.00000 0.00000 0.00005 0.00005 -0.00043 D34 1.83200 0.00000 0.00000 -0.00004 -0.00004 1.83196 D35 -1.75878 -0.00001 0.00000 -0.00040 -0.00040 -1.75918 D36 0.48187 0.00000 0.00000 -0.00021 -0.00021 0.48167 D37 -1.78901 -0.00001 0.00000 -0.00034 -0.00034 -1.78935 D38 -1.83170 0.00000 0.00000 -0.00019 -0.00019 -1.83189 D39 0.00078 0.00000 0.00000 -0.00028 -0.00028 0.00050 D40 2.69319 -0.00001 0.00000 -0.00064 -0.00064 2.69255 D41 -1.34935 0.00000 0.00000 -0.00045 -0.00045 -1.34980 D42 1.79933 0.00001 0.00000 0.00069 0.00069 1.80003 D43 1.75665 0.00001 0.00000 0.00084 0.00084 1.75749 D44 -2.69406 0.00001 0.00000 0.00076 0.00076 -2.69331 D45 -0.00165 0.00001 0.00000 0.00039 0.00039 -0.00126 D46 2.23900 0.00001 0.00000 0.00059 0.00059 2.23958 D47 -0.43943 -0.00001 0.00000 -0.00001 -0.00001 -0.43944 D48 -0.48212 0.00000 0.00000 0.00014 0.00014 -0.48198 D49 1.35036 0.00000 0.00000 0.00006 0.00006 1.35041 D50 -2.24042 -0.00001 0.00000 -0.00031 -0.00031 -2.24072 D51 0.00023 -0.00001 0.00000 -0.00012 -0.00012 0.00012 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.644444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3832 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4071 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,8) 2.2712 -DE/DX = 0.0 ! ! R6 R(2,10) 2.5313 -DE/DX = 0.0 ! ! R7 R(2,11) 2.5384 -DE/DX = 0.0 ! ! R8 R(2,14) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,7) 2.2735 -DE/DX = 0.0 ! ! R12 R(3,9) 2.5326 -DE/DX = 0.0 ! ! R13 R(3,12) 2.5396 -DE/DX = 0.0 ! ! R14 R(3,13) 1.084 -DE/DX = 0.0 ! ! R15 R(4,16) 1.0891 -DE/DX = 0.0 ! ! R16 R(5,7) 2.7538 -DE/DX = 0.0 ! ! R17 R(6,8) 2.7518 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3859 -DE/DX = 0.0001 ! ! R19 R(7,9) 1.0863 -DE/DX = 0.0 ! ! R20 R(7,12) 1.0842 -DE/DX = 0.0 ! ! R21 R(7,13) 2.427 -DE/DX = -0.0001 ! ! R22 R(8,10) 1.0863 -DE/DX = 0.0 ! ! R23 R(8,11) 1.0842 -DE/DX = 0.0 ! ! R24 R(8,14) 2.4249 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0458 -DE/DX = 0.0 ! ! A2 A(2,1,15) 118.6608 -DE/DX = 0.0 ! ! A3 A(4,1,15) 117.9087 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.0025 -DE/DX = 0.0 ! ! A5 A(1,2,8) 102.3023 -DE/DX = 0.0 ! ! A6 A(1,2,10) 127.3932 -DE/DX = 0.0 ! ! A7 A(1,2,11) 94.1028 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.6549 -DE/DX = 0.0 ! ! A9 A(6,2,10) 91.9318 -DE/DX = 0.0 ! ! A10 A(6,2,11) 88.553 -DE/DX = 0.0 ! ! A11 A(6,2,14) 114.4915 -DE/DX = 0.0 ! ! A12 A(10,2,11) 42.3729 -DE/DX = 0.0 ! ! A13 A(10,2,14) 69.539 -DE/DX = 0.0 ! ! A14 A(11,2,14) 109.2944 -DE/DX = 0.0 ! ! A15 A(4,3,5) 120.0265 -DE/DX = 0.0 ! ! A16 A(4,3,7) 102.231 -DE/DX = 0.0 ! ! A17 A(4,3,9) 127.3111 -DE/DX = 0.0 ! ! A18 A(4,3,12) 94.0267 -DE/DX = 0.0 ! ! A19 A(4,3,13) 120.6563 -DE/DX = 0.0 ! ! A20 A(5,3,9) 91.9224 -DE/DX = 0.0 ! ! A21 A(5,3,12) 88.5622 -DE/DX = 0.0 ! ! A22 A(5,3,13) 114.5021 -DE/DX = 0.0 ! ! A23 A(9,3,12) 42.3526 -DE/DX = 0.0 ! ! A24 A(9,3,13) 69.5581 -DE/DX = 0.0 ! ! A25 A(12,3,13) 109.2857 -DE/DX = 0.0 ! ! A26 A(1,4,3) 122.0526 -DE/DX = 0.0 ! ! A27 A(1,4,16) 117.9077 -DE/DX = 0.0 ! ! A28 A(3,4,16) 118.6646 -DE/DX = 0.0 ! ! A29 A(3,7,8) 109.1138 -DE/DX = 0.0 ! ! A30 A(5,7,8) 131.4982 -DE/DX = 0.0 ! ! A31 A(5,7,9) 80.548 -DE/DX = 0.0 ! ! A32 A(5,7,12) 77.76 -DE/DX = 0.0 ! ! A33 A(5,7,13) 40.6686 -DE/DX = 0.0 ! ! A34 A(8,7,9) 119.9949 -DE/DX = 0.0 ! ! A35 A(8,7,12) 120.0775 -DE/DX = 0.0 ! ! A36 A(8,7,13) 98.9211 -DE/DX = 0.0 ! ! A37 A(9,7,12) 115.1729 -DE/DX = 0.0 ! ! A38 A(9,7,13) 74.6178 -DE/DX = 0.0 ! ! A39 A(12,7,13) 116.8585 -DE/DX = 0.0 ! ! A40 A(2,8,7) 109.1398 -DE/DX = 0.0 ! ! A41 A(6,8,7) 131.5398 -DE/DX = 0.0 ! ! A42 A(6,8,10) 80.593 -DE/DX = 0.0 ! ! A43 A(6,8,11) 77.795 -DE/DX = 0.0 ! ! A44 A(6,8,14) 40.6991 -DE/DX = 0.0 ! ! A45 A(7,8,10) 119.9636 -DE/DX = 0.0 ! ! A46 A(7,8,11) 120.0596 -DE/DX = 0.0 ! ! A47 A(7,8,14) 98.9453 -DE/DX = 0.0 ! ! A48 A(10,8,11) 115.1677 -DE/DX = 0.0 ! ! A49 A(10,8,14) 74.6341 -DE/DX = 0.0 ! ! A50 A(11,8,14) 116.9328 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 172.754 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 57.8726 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 53.3906 -DE/DX = 0.0 ! ! D4 D(4,1,2,11) 82.0559 -DE/DX = 0.0 ! ! D5 D(4,1,2,14) -33.2595 -DE/DX = 0.0 ! ! D6 D(15,1,2,6) 6.4721 -DE/DX = 0.0 ! ! D7 D(15,1,2,8) -108.4093 -DE/DX = 0.0 ! ! D8 D(15,1,2,10) -112.8913 -DE/DX = 0.0 ! ! D9 D(15,1,2,11) -84.226 -DE/DX = 0.0 ! ! D10 D(15,1,2,14) 160.4586 -DE/DX = 0.0 ! ! D11 D(2,1,4,3) 0.0496 -DE/DX = 0.0 ! ! D12 D(2,1,4,16) -166.3772 -DE/DX = 0.0 ! ! D13 D(15,1,4,3) 166.4299 -DE/DX = 0.0 ! ! D14 D(15,1,4,16) 0.0031 -DE/DX = 0.0 ! ! D15 D(1,2,8,7) -49.4313 -DE/DX = 0.0 ! ! D16 D(5,3,4,1) -172.7136 -DE/DX = 0.0 ! ! D17 D(5,3,4,16) -6.3855 -DE/DX = 0.0 ! ! D18 D(7,3,4,1) -57.8824 -DE/DX = 0.0 ! ! D19 D(7,3,4,16) 108.4457 -DE/DX = 0.0 ! ! D20 D(9,3,4,1) -53.4265 -DE/DX = 0.0 ! ! D21 D(9,3,4,16) 112.9016 -DE/DX = 0.0 ! ! D22 D(12,3,4,1) -82.0471 -DE/DX = 0.0 ! ! D23 D(12,3,4,16) 84.281 -DE/DX = 0.0 ! ! D24 D(13,3,4,1) 33.2057 -DE/DX = 0.0 ! ! D25 D(13,3,4,16) -160.4662 -DE/DX = 0.0 ! ! D26 D(4,3,7,8) 49.4583 -DE/DX = 0.0 ! ! D27 D(3,7,8,2) -0.0156 -DE/DX = 0.0 ! ! D28 D(3,7,8,6) -2.4615 -DE/DX = 0.0 ! ! D29 D(3,7,8,10) 102.5318 -DE/DX = 0.0 ! ! D30 D(3,7,8,11) -103.2045 -DE/DX = 0.0 ! ! D31 D(3,7,8,14) 25.1753 -DE/DX = 0.0 ! ! D32 D(5,7,8,2) 2.4185 -DE/DX = 0.0 ! ! D33 D(5,7,8,6) -0.0274 -DE/DX = 0.0 ! ! D34 D(5,7,8,10) 104.9658 -DE/DX = 0.0 ! ! D35 D(5,7,8,11) -100.7704 -DE/DX = 0.0 ! ! D36 D(5,7,8,14) 27.6094 -DE/DX = 0.0 ! ! D37 D(9,7,8,2) -102.5028 -DE/DX = 0.0 ! ! D38 D(9,7,8,6) -104.9487 -DE/DX = 0.0 ! ! D39 D(9,7,8,10) 0.0446 -DE/DX = 0.0 ! ! D40 D(9,7,8,11) 154.3084 -DE/DX = 0.0 ! ! D41 D(9,7,8,14) -77.3119 -DE/DX = 0.0 ! ! D42 D(12,7,8,2) 103.0943 -DE/DX = 0.0 ! ! D43 D(12,7,8,6) 100.6484 -DE/DX = 0.0 ! ! D44 D(12,7,8,10) -154.3584 -DE/DX = 0.0 ! ! D45 D(12,7,8,11) -0.0946 -DE/DX = 0.0 ! ! D46 D(12,7,8,14) 128.2852 -DE/DX = 0.0 ! ! D47 D(13,7,8,2) -25.1775 -DE/DX = 0.0 ! ! D48 D(13,7,8,6) -27.6234 -DE/DX = 0.0 ! ! D49 D(13,7,8,10) 77.3698 -DE/DX = 0.0 ! ! D50 D(13,7,8,11) -128.3664 -DE/DX = 0.0 ! ! D51 D(13,7,8,14) 0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327599 0.703326 -0.255772 2 6 0 -0.433089 1.437159 0.502187 3 6 0 -0.434197 -1.437804 0.502951 4 6 0 -1.327756 -0.703736 -0.255724 5 1 0 -0.383278 -2.518003 0.389701 6 1 0 -0.382717 2.517383 0.389059 7 6 0 1.572900 -0.692452 -0.261760 8 6 0 1.572398 0.693405 -0.261432 9 1 0 2.090233 -1.235493 0.524000 10 1 0 2.090118 1.235942 0.524440 11 1 0 1.447214 1.236646 -1.191305 12 1 0 1.446598 -1.235637 -1.191516 13 1 0 -0.091857 -1.069822 1.463449 14 1 0 -0.090717 1.069449 1.462775 15 1 0 -1.894607 1.213130 -1.033415 16 1 0 -1.894844 -1.213450 -1.033370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383170 0.000000 3 C 2.440956 2.874963 0.000000 4 C 1.407063 2.440961 1.383073 0.000000 5 H 3.418382 3.957074 1.087312 2.144802 0.000000 6 H 2.144624 1.087299 3.957161 3.418253 5.035386 7 C 3.218870 3.023715 2.273493 2.900685 2.753846 8 C 2.900019 2.271181 3.025351 3.219150 3.815990 9 H 4.006075 3.675690 2.532611 3.545897 2.789466 10 H 3.545871 2.531316 3.677165 4.006604 4.497548 11 H 2.976447 2.538437 3.682783 3.512955 4.466281 12 H 3.511604 3.680447 2.539582 2.975847 2.737362 13 H 2.761672 2.706551 1.084050 2.148725 1.826222 14 H 2.148796 1.084047 2.706577 2.761827 3.755914 15 H 1.089094 2.131736 3.394211 2.144877 4.269745 16 H 2.144867 3.394170 2.131691 1.089096 2.451902 6 7 8 9 10 6 H 0.000000 7 C 3.814583 0.000000 8 C 2.751819 1.385856 0.000000 9 H 4.496417 1.086253 2.146090 0.000000 10 H 2.788429 2.145769 1.086267 2.471434 0.000000 11 H 2.736145 2.145057 1.084180 3.076884 1.832242 12 H 4.464277 1.084182 2.145247 1.832284 3.076902 13 H 3.755923 2.426968 2.975555 2.381497 3.310483 14 H 1.826100 2.974212 2.424922 3.309169 2.379965 15 H 2.451596 4.031166 3.589735 4.929528 4.278489 16 H 4.269537 3.590553 4.031594 4.278636 4.930133 11 12 13 14 15 11 H 0.000000 12 H 2.472283 0.000000 13 H 3.838783 3.072975 0.000000 14 H 3.072023 3.836928 2.139272 0.000000 15 H 3.345632 4.145492 3.833550 3.083120 0.000000 16 H 4.146958 3.345256 3.083098 3.833698 2.426579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321139 0.706362 -0.289555 2 6 0 -0.443067 1.438052 0.489405 3 6 0 -0.450626 -1.436902 0.489480 4 6 0 -1.324447 -0.700697 -0.289834 5 1 0 -0.399475 -2.517192 0.377210 6 1 0 -0.387630 2.518180 0.377743 7 6 0 1.575567 -0.695917 -0.227634 8 6 0 1.578158 0.689937 -0.226999 9 1 0 2.073056 -1.240257 0.569952 10 1 0 2.078462 1.231171 0.570959 11 1 0 1.476099 1.233623 -1.159435 12 1 0 1.469955 -1.238652 -1.160230 13 1 0 -0.130153 -1.069860 1.457850 14 1 0 -0.124209 1.069404 1.457696 15 1 0 -1.868556 1.217574 -1.080202 16 1 0 -1.874224 -1.208999 -1.080723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400140 3.4578294 2.2550046 ********************************************************************** 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 -- -10.18530 -10.18528 -10.18097 -10.18038 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80024 -0.73936 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51481 -0.48495 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40128 -0.39991 -0.36127 -0.35009 -0.33748 Alpha occ. eigenvalues -- -0.33500 -0.22102 -0.21898 Alpha virt. eigenvalues -- -0.00865 0.01962 0.09610 0.10982 0.12507 Alpha virt. eigenvalues -- 0.14391 0.14669 0.15218 0.17256 0.20360 Alpha virt. eigenvalues -- 0.20555 0.23968 0.24999 0.29347 0.32431 Alpha virt. eigenvalues -- 0.36493 0.43167 0.46594 0.50506 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57714 0.58421 0.61579 0.62711 Alpha virt. eigenvalues -- 0.64308 0.65788 0.67232 0.67557 0.73016 Alpha virt. eigenvalues -- 0.74536 0.82096 0.85457 0.86438 0.86467 Alpha virt. eigenvalues -- 0.86720 0.88482 0.89385 0.93857 0.95391 Alpha virt. eigenvalues -- 0.96129 0.98967 1.00752 1.05941 1.07017 Alpha virt. eigenvalues -- 1.11159 1.16090 1.23209 1.28856 1.38730 Alpha virt. eigenvalues -- 1.39821 1.49539 1.52983 1.60912 1.61222 Alpha virt. eigenvalues -- 1.73953 1.76593 1.83002 1.92111 1.93221 Alpha virt. eigenvalues -- 1.96084 1.97564 1.99299 2.03548 2.05348 Alpha virt. eigenvalues -- 2.09041 2.13058 2.19542 2.19760 2.25171 Alpha virt. eigenvalues -- 2.27782 2.27831 2.43196 2.52839 2.57677 Alpha virt. eigenvalues -- 2.60446 2.60940 2.67152 2.70080 2.87010 Alpha virt. eigenvalues -- 3.05020 4.12017 4.22893 4.27927 4.28733 Alpha virt. eigenvalues -- 4.43247 4.53699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789237 0.564426 -0.043067 0.546507 0.005465 -0.026919 2 C 0.564426 5.097794 -0.030636 -0.043053 0.000389 0.362252 3 C -0.043067 -0.030636 5.097759 0.564499 0.362280 0.000390 4 C 0.546507 -0.043053 0.564499 4.788872 -0.026900 0.005471 5 H 0.005465 0.000389 0.362280 -0.026900 0.573332 -0.000007 6 H -0.026919 0.362252 0.000390 0.005471 -0.000007 0.573403 7 C -0.022236 -0.014211 0.090538 -0.013553 -0.004584 0.000941 8 C -0.013678 0.090694 -0.014135 -0.022162 0.000934 -0.004609 9 H 0.000522 0.000868 -0.008577 0.000306 0.000385 -0.000025 10 H 0.000315 -0.008636 0.000866 0.000523 -0.000025 0.000386 11 H -0.002527 -0.007049 0.000604 0.000447 -0.000023 -0.000785 12 H 0.000451 0.000600 -0.006991 -0.002508 -0.000779 -0.000024 13 H -0.013380 0.005826 0.370655 -0.029611 -0.043168 -0.000091 14 H -0.029598 0.370682 0.005833 -0.013377 -0.000092 -0.043165 15 H 0.369513 -0.059638 0.006656 -0.045287 -0.000159 -0.007320 16 H -0.045300 0.006655 -0.059645 0.369508 -0.007314 -0.000159 7 8 9 10 11 12 1 C -0.022236 -0.013678 0.000522 0.000315 -0.002527 0.000451 2 C -0.014211 0.090694 0.000868 -0.008636 -0.007049 0.000600 3 C 0.090538 -0.014135 -0.008577 0.000866 0.000604 -0.006991 4 C -0.013553 -0.022162 0.000306 0.000523 0.000447 -0.002508 5 H -0.004584 0.000934 0.000385 -0.000025 -0.000023 -0.000779 6 H 0.000941 -0.004609 -0.000025 0.000386 -0.000785 -0.000024 7 C 5.022726 0.570389 0.376840 -0.038185 -0.034303 0.382175 8 C 0.570389 5.022750 -0.038179 0.376820 0.382194 -0.034302 9 H 0.376840 -0.038179 0.570584 -0.008126 0.004827 -0.042366 10 H -0.038185 0.376820 -0.008126 0.570657 -0.042357 0.004829 11 H -0.034303 0.382194 0.004827 -0.042357 0.553312 -0.007934 12 H 0.382175 -0.034302 -0.042366 0.004829 -0.007934 0.553305 13 H -0.013344 -0.006297 -0.002750 0.000431 -0.000001 0.000913 14 H -0.006330 -0.013459 0.000433 -0.002769 0.000920 -0.000001 15 H -0.000100 0.000603 0.000006 -0.000044 0.000399 -0.000006 16 H 0.000606 -0.000098 -0.000044 0.000006 -0.000006 0.000398 13 14 15 16 1 C -0.013380 -0.029598 0.369513 -0.045300 2 C 0.005826 0.370682 -0.059638 0.006655 3 C 0.370655 0.005833 0.006656 -0.059645 4 C -0.029611 -0.013377 -0.045287 0.369508 5 H -0.043168 -0.000092 -0.000159 -0.007314 6 H -0.000091 -0.043165 -0.007320 -0.000159 7 C -0.013344 -0.006330 -0.000100 0.000606 8 C -0.006297 -0.013459 0.000603 -0.000098 9 H -0.002750 0.000433 0.000006 -0.000044 10 H 0.000431 -0.002769 -0.000044 0.000006 11 H -0.000001 0.000920 0.000399 -0.000006 12 H 0.000913 -0.000001 -0.000006 0.000398 13 H 0.564482 0.005117 -0.000012 0.005452 14 H 0.005117 0.564526 0.005451 -0.000012 15 H -0.000012 0.005451 0.617484 -0.008016 16 H 0.005452 -0.000012 -0.008016 0.617479 Mulliken atomic charges: 1 1 C -0.079733 2 C -0.336963 3 C -0.337029 4 C -0.079681 5 H 0.140265 6 H 0.140261 7 C -0.297370 8 C -0.297464 9 H 0.145295 10 H 0.145311 11 H 0.152283 12 H 0.152240 13 H 0.155780 14 H 0.155841 15 H 0.120472 16 H 0.120492 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040740 2 C -0.040862 3 C -0.040984 4 C 0.040811 7 C 0.000165 8 C 0.000130 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3931 Y= -0.0005 Z= 0.0068 Tot= 0.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6363 YY= -35.6277 ZZ= -36.7001 XY= 0.0121 XZ= 2.5895 YZ= -0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9816 YY= 2.0270 ZZ= 0.9546 XY= 0.0121 XZ= 2.5895 YZ= -0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6529 YYY= -0.0099 ZZZ= 0.1832 XYY= 1.1196 XXY= 0.0079 XXZ= -1.8752 XZZ= 1.1843 YZZ= -0.0028 YYZ= -1.1725 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2116 YYYY= -313.6775 ZZZZ= -102.5560 XXXY= 0.0644 XXXZ= 16.8335 YYYX= 0.0460 YYYZ= -0.0282 ZZZX= 2.7212 ZZZY= -0.0066 XXYY= -122.3145 XXZZ= -82.8278 YYZZ= -71.9713 XXYZ= -0.0183 YYXZ= 4.1478 ZZXY= 0.0043 N-N= 2.239732999232D+02 E-N=-9.900712191039D+02 KE= 2.321596053887D+02 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\24-Mar-2011\ 0\\# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty\\Title Card Required\\0,1\C,-1.3275985377,0.7033264756,-0.255772286 1\C,-0.4330894267,1.4371590966,0.502187065\C,-0.4341967511,-1.43780363 96,0.502950863\C,-1.327756338,-0.7037364947,-0.2557236569\H,-0.3832777 736,-2.5180026026,0.389701112\H,-0.3827171579,2.517383084,0.3890594034 \C,1.5729001352,-0.6924515463,-0.2617596825\C,1.5723976943,0.693404538 1,-0.2614315274\H,2.090232945,-1.2354928295,0.5240004342\H,2.090118220 2,1.2359415633,0.5244404188\H,1.4472139986,1.2366456058,-1.1913053971\ H,1.4465976038,-1.2356369872,-1.1915159946\H,-0.0918573695,-1.0698221, 1.4634491798\H,-0.0907168965,1.0694491301,1.462774824\H,-1.8946074935, 1.2131296187,-1.0334146848\H,-1.8948440727,-1.2134495023,-1.0333699709 \\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438959\RMSD=5.924e-09\RM SF=4.658e-05\Dipole=0.1546911,0.000131,-0.0009646\Quadrupole=-2.124594 6,1.5070597,0.6175349,0.0011261,1.9919491,-0.0003157\PG=C01 [X(C6H10)] \\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 11 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 24 19:39:47 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.3275985377,0.7033264756,-0.2557722861 C,0,-0.4330894267,1.4371590966,0.502187065 C,0,-0.4341967511,-1.4378036396,0.502950863 C,0,-1.327756338,-0.7037364947,-0.2557236569 H,0,-0.3832777736,-2.5180026026,0.389701112 H,0,-0.3827171579,2.517383084,0.3890594034 C,0,1.5729001352,-0.6924515463,-0.2617596825 C,0,1.5723976943,0.6934045381,-0.2614315274 H,0,2.090232945,-1.2354928295,0.5240004342 H,0,2.0901182202,1.2359415633,0.5244404188 H,0,1.4472139986,1.2366456058,-1.1913053971 H,0,1.4465976038,-1.2356369872,-1.1915159946 H,0,-0.0918573695,-1.0698221,1.4634491798 H,0,-0.0907168965,1.0694491301,1.462774824 H,0,-1.8946074935,1.2131296187,-1.0334146848 H,0,-1.8948440727,-1.2134495023,-1.0333699709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3832 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4071 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.2712 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.5313 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.5384 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.084 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(3,7) 2.2735 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.5326 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.5396 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(4,16) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(5,7) 2.7538 calculate D2E/DX2 analytically ! ! R17 R(6,8) 2.7518 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.3859 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.0842 calculate D2E/DX2 analytically ! ! R21 R(7,13) 2.427 calculate D2E/DX2 analytically ! ! R22 R(8,10) 1.0863 calculate D2E/DX2 analytically ! ! R23 R(8,11) 1.0842 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0458 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 118.6608 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 117.9087 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.0025 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 102.3023 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 127.3932 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 94.1028 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.6549 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 91.9318 calculate D2E/DX2 analytically ! ! A10 A(6,2,11) 88.553 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 114.4915 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 42.3729 calculate D2E/DX2 analytically ! ! A13 A(10,2,14) 69.539 calculate D2E/DX2 analytically ! ! A14 A(11,2,14) 109.2944 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 120.0265 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 102.231 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 127.3111 calculate D2E/DX2 analytically ! ! A18 A(4,3,12) 94.0267 calculate D2E/DX2 analytically ! ! A19 A(4,3,13) 120.6563 calculate D2E/DX2 analytically ! ! A20 A(5,3,9) 91.9224 calculate D2E/DX2 analytically ! ! A21 A(5,3,12) 88.5622 calculate D2E/DX2 analytically ! ! A22 A(5,3,13) 114.5021 calculate D2E/DX2 analytically ! ! A23 A(9,3,12) 42.3526 calculate D2E/DX2 analytically ! ! A24 A(9,3,13) 69.5581 calculate D2E/DX2 analytically ! ! A25 A(12,3,13) 109.2857 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 122.0526 calculate D2E/DX2 analytically ! ! A27 A(1,4,16) 117.9077 calculate D2E/DX2 analytically ! ! A28 A(3,4,16) 118.6646 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 109.1138 calculate D2E/DX2 analytically ! ! A30 A(5,7,8) 131.4982 calculate D2E/DX2 analytically ! ! A31 A(5,7,9) 80.548 calculate D2E/DX2 analytically ! ! A32 A(5,7,12) 77.76 calculate D2E/DX2 analytically ! ! A33 A(5,7,13) 40.6686 calculate D2E/DX2 analytically ! ! A34 A(8,7,9) 119.9949 calculate D2E/DX2 analytically ! ! A35 A(8,7,12) 120.0775 calculate D2E/DX2 analytically ! ! A36 A(8,7,13) 98.9211 calculate D2E/DX2 analytically ! ! A37 A(9,7,12) 115.1729 calculate D2E/DX2 analytically ! ! A38 A(9,7,13) 74.6178 calculate D2E/DX2 analytically ! ! A39 A(12,7,13) 116.8585 calculate D2E/DX2 analytically ! ! A40 A(2,8,7) 109.1398 calculate D2E/DX2 analytically ! ! A41 A(6,8,7) 131.5398 calculate D2E/DX2 analytically ! ! A42 A(6,8,10) 80.593 calculate D2E/DX2 analytically ! ! A43 A(6,8,11) 77.795 calculate D2E/DX2 analytically ! ! A44 A(6,8,14) 40.6991 calculate D2E/DX2 analytically ! ! A45 A(7,8,10) 119.9636 calculate D2E/DX2 analytically ! ! A46 A(7,8,11) 120.0596 calculate D2E/DX2 analytically ! ! A47 A(7,8,14) 98.9453 calculate D2E/DX2 analytically ! ! A48 A(10,8,11) 115.1677 calculate D2E/DX2 analytically ! ! A49 A(10,8,14) 74.6341 calculate D2E/DX2 analytically ! ! A50 A(11,8,14) 116.9328 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 172.754 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 57.8726 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 53.3906 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,11) 82.0559 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,14) -33.2595 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,6) 6.4721 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,8) -108.4093 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,10) -112.8913 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,11) -84.226 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,14) 160.4586 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,3) 0.0496 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,16) -166.3772 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,3) 166.4299 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,16) 0.0031 calculate D2E/DX2 analytically ! ! D15 D(1,2,8,7) -49.4313 calculate D2E/DX2 analytically ! ! D16 D(5,3,4,1) -172.7136 calculate D2E/DX2 analytically ! ! D17 D(5,3,4,16) -6.3855 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,1) -57.8824 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,16) 108.4457 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,1) -53.4265 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,16) 112.9016 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,1) -82.0471 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,16) 84.281 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,1) 33.2057 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,16) -160.4662 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,8) 49.4583 calculate D2E/DX2 analytically ! ! D27 D(3,7,8,2) -0.0156 calculate D2E/DX2 analytically ! ! D28 D(3,7,8,6) -2.4615 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,10) 102.5318 calculate D2E/DX2 analytically ! ! D30 D(3,7,8,11) -103.2045 calculate D2E/DX2 analytically ! ! D31 D(3,7,8,14) 25.1753 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,2) 2.4185 calculate D2E/DX2 analytically ! ! D33 D(5,7,8,6) -0.0274 calculate D2E/DX2 analytically ! ! D34 D(5,7,8,10) 104.9658 calculate D2E/DX2 analytically ! ! D35 D(5,7,8,11) -100.7704 calculate D2E/DX2 analytically ! ! D36 D(5,7,8,14) 27.6094 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,2) -102.5028 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,6) -104.9487 calculate D2E/DX2 analytically ! ! D39 D(9,7,8,10) 0.0446 calculate D2E/DX2 analytically ! ! D40 D(9,7,8,11) 154.3084 calculate D2E/DX2 analytically ! ! D41 D(9,7,8,14) -77.3119 calculate D2E/DX2 analytically ! ! D42 D(12,7,8,2) 103.0943 calculate D2E/DX2 analytically ! ! D43 D(12,7,8,6) 100.6484 calculate D2E/DX2 analytically ! ! D44 D(12,7,8,10) -154.3584 calculate D2E/DX2 analytically ! ! D45 D(12,7,8,11) -0.0946 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,14) 128.2852 calculate D2E/DX2 analytically ! ! D47 D(13,7,8,2) -25.1775 calculate D2E/DX2 analytically ! ! D48 D(13,7,8,6) -27.6234 calculate D2E/DX2 analytically ! ! D49 D(13,7,8,10) 77.3698 calculate D2E/DX2 analytically ! ! D50 D(13,7,8,11) -128.3664 calculate D2E/DX2 analytically ! ! D51 D(13,7,8,14) 0.0134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -1.327599 0.703326 -0.255772 2 6 0 -0.433089 1.437159 0.502187 3 6 0 -0.434197 -1.437804 0.502951 4 6 0 -1.327756 -0.703736 -0.255724 5 1 0 -0.383278 -2.518003 0.389701 6 1 0 -0.382717 2.517383 0.389059 7 6 0 1.572900 -0.692452 -0.261760 8 6 0 1.572398 0.693405 -0.261432 9 1 0 2.090233 -1.235493 0.524000 10 1 0 2.090118 1.235942 0.524440 11 1 0 1.447214 1.236646 -1.191305 12 1 0 1.446598 -1.235637 -1.191516 13 1 0 -0.091857 -1.069822 1.463449 14 1 0 -0.090717 1.069449 1.462775 15 1 0 -1.894607 1.213130 -1.033415 16 1 0 -1.894844 -1.213450 -1.033370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383170 0.000000 3 C 2.440956 2.874963 0.000000 4 C 1.407063 2.440961 1.383073 0.000000 5 H 3.418382 3.957074 1.087312 2.144802 0.000000 6 H 2.144624 1.087299 3.957161 3.418253 5.035386 7 C 3.218870 3.023715 2.273493 2.900685 2.753846 8 C 2.900019 2.271181 3.025351 3.219150 3.815990 9 H 4.006075 3.675690 2.532611 3.545897 2.789466 10 H 3.545871 2.531316 3.677165 4.006604 4.497548 11 H 2.976447 2.538437 3.682783 3.512955 4.466281 12 H 3.511604 3.680447 2.539582 2.975847 2.737362 13 H 2.761672 2.706551 1.084050 2.148725 1.826222 14 H 2.148796 1.084047 2.706577 2.761827 3.755914 15 H 1.089094 2.131736 3.394211 2.144877 4.269745 16 H 2.144867 3.394170 2.131691 1.089096 2.451902 6 7 8 9 10 6 H 0.000000 7 C 3.814583 0.000000 8 C 2.751819 1.385856 0.000000 9 H 4.496417 1.086253 2.146090 0.000000 10 H 2.788429 2.145769 1.086267 2.471434 0.000000 11 H 2.736145 2.145057 1.084180 3.076884 1.832242 12 H 4.464277 1.084182 2.145247 1.832284 3.076902 13 H 3.755923 2.426968 2.975555 2.381497 3.310483 14 H 1.826100 2.974212 2.424922 3.309169 2.379965 15 H 2.451596 4.031166 3.589735 4.929528 4.278489 16 H 4.269537 3.590553 4.031594 4.278636 4.930133 11 12 13 14 15 11 H 0.000000 12 H 2.472283 0.000000 13 H 3.838783 3.072975 0.000000 14 H 3.072023 3.836928 2.139272 0.000000 15 H 3.345632 4.145492 3.833550 3.083120 0.000000 16 H 4.146958 3.345256 3.083098 3.833698 2.426579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321139 0.706362 -0.289555 2 6 0 -0.443067 1.438052 0.489405 3 6 0 -0.450626 -1.436902 0.489480 4 6 0 -1.324447 -0.700697 -0.289834 5 1 0 -0.399475 -2.517192 0.377210 6 1 0 -0.387630 2.518180 0.377743 7 6 0 1.575567 -0.695917 -0.227634 8 6 0 1.578158 0.689937 -0.226999 9 1 0 2.073056 -1.240257 0.569952 10 1 0 2.078462 1.231171 0.570959 11 1 0 1.476099 1.233623 -1.159435 12 1 0 1.469955 -1.238652 -1.160230 13 1 0 -0.130153 -1.069860 1.457850 14 1 0 -0.124209 1.069404 1.457696 15 1 0 -1.868556 1.217574 -1.080202 16 1 0 -1.874224 -1.208999 -1.080723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400140 3.4578294 2.2550046 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 223.9732999232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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 checkpoint file: chk.chk 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=19757727. SCF Done: E(RB3LYP) = -234.543895914 A.U. after 1 cycles Convg = 0.2964D-08 -V/T = 2.0103 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.87D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.88D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.35D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-14 1.90D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. 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 -- -10.18530 -10.18528 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80024 -0.73936 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51481 -0.48495 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40128 -0.39991 -0.36127 -0.35009 -0.33748 Alpha occ. eigenvalues -- -0.33500 -0.22102 -0.21898 Alpha virt. eigenvalues -- -0.00865 0.01962 0.09610 0.10982 0.12507 Alpha virt. eigenvalues -- 0.14391 0.14669 0.15218 0.17256 0.20360 Alpha virt. eigenvalues -- 0.20555 0.23968 0.24999 0.29347 0.32431 Alpha virt. eigenvalues -- 0.36493 0.43167 0.46594 0.50506 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57713 0.58421 0.61579 0.62711 Alpha virt. eigenvalues -- 0.64308 0.65788 0.67232 0.67557 0.73016 Alpha virt. eigenvalues -- 0.74536 0.82096 0.85457 0.86438 0.86467 Alpha virt. eigenvalues -- 0.86720 0.88482 0.89385 0.93857 0.95391 Alpha virt. eigenvalues -- 0.96129 0.98967 1.00752 1.05941 1.07017 Alpha virt. eigenvalues -- 1.11159 1.16090 1.23209 1.28856 1.38730 Alpha virt. eigenvalues -- 1.39821 1.49539 1.52983 1.60912 1.61222 Alpha virt. eigenvalues -- 1.73953 1.76593 1.83002 1.92111 1.93221 Alpha virt. eigenvalues -- 1.96084 1.97564 1.99299 2.03548 2.05348 Alpha virt. eigenvalues -- 2.09041 2.13058 2.19542 2.19760 2.25171 Alpha virt. eigenvalues -- 2.27782 2.27831 2.43196 2.52839 2.57677 Alpha virt. eigenvalues -- 2.60446 2.60940 2.67152 2.70080 2.87010 Alpha virt. eigenvalues -- 3.05020 4.12017 4.22893 4.27926 4.28733 Alpha virt. eigenvalues -- 4.43247 4.53699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789238 0.564426 -0.043067 0.546507 0.005465 -0.026919 2 C 0.564426 5.097794 -0.030636 -0.043053 0.000389 0.362252 3 C -0.043067 -0.030636 5.097759 0.564499 0.362280 0.000390 4 C 0.546507 -0.043053 0.564499 4.788873 -0.026900 0.005471 5 H 0.005465 0.000389 0.362280 -0.026900 0.573332 -0.000007 6 H -0.026919 0.362252 0.000390 0.005471 -0.000007 0.573403 7 C -0.022236 -0.014211 0.090538 -0.013553 -0.004584 0.000941 8 C -0.013678 0.090694 -0.014135 -0.022162 0.000934 -0.004609 9 H 0.000522 0.000868 -0.008577 0.000306 0.000385 -0.000025 10 H 0.000315 -0.008636 0.000866 0.000523 -0.000025 0.000386 11 H -0.002527 -0.007049 0.000604 0.000447 -0.000023 -0.000785 12 H 0.000451 0.000600 -0.006991 -0.002508 -0.000779 -0.000024 13 H -0.013380 0.005826 0.370655 -0.029611 -0.043168 -0.000091 14 H -0.029598 0.370682 0.005833 -0.013377 -0.000092 -0.043165 15 H 0.369513 -0.059638 0.006656 -0.045287 -0.000159 -0.007320 16 H -0.045300 0.006655 -0.059645 0.369508 -0.007314 -0.000159 7 8 9 10 11 12 1 C -0.022236 -0.013678 0.000522 0.000315 -0.002527 0.000451 2 C -0.014211 0.090694 0.000868 -0.008636 -0.007049 0.000600 3 C 0.090538 -0.014135 -0.008577 0.000866 0.000604 -0.006991 4 C -0.013553 -0.022162 0.000306 0.000523 0.000447 -0.002508 5 H -0.004584 0.000934 0.000385 -0.000025 -0.000023 -0.000779 6 H 0.000941 -0.004609 -0.000025 0.000386 -0.000785 -0.000024 7 C 5.022726 0.570389 0.376840 -0.038185 -0.034303 0.382175 8 C 0.570389 5.022750 -0.038179 0.376820 0.382194 -0.034302 9 H 0.376840 -0.038179 0.570584 -0.008126 0.004827 -0.042365 10 H -0.038185 0.376820 -0.008126 0.570657 -0.042357 0.004829 11 H -0.034303 0.382194 0.004827 -0.042357 0.553312 -0.007934 12 H 0.382175 -0.034302 -0.042365 0.004829 -0.007934 0.553305 13 H -0.013344 -0.006297 -0.002750 0.000431 -0.000001 0.000913 14 H -0.006330 -0.013459 0.000433 -0.002769 0.000920 -0.000001 15 H -0.000100 0.000603 0.000006 -0.000044 0.000399 -0.000006 16 H 0.000606 -0.000098 -0.000044 0.000006 -0.000006 0.000398 13 14 15 16 1 C -0.013380 -0.029598 0.369513 -0.045300 2 C 0.005826 0.370682 -0.059638 0.006655 3 C 0.370655 0.005833 0.006656 -0.059645 4 C -0.029611 -0.013377 -0.045287 0.369508 5 H -0.043168 -0.000092 -0.000159 -0.007314 6 H -0.000091 -0.043165 -0.007320 -0.000159 7 C -0.013344 -0.006330 -0.000100 0.000606 8 C -0.006297 -0.013459 0.000603 -0.000098 9 H -0.002750 0.000433 0.000006 -0.000044 10 H 0.000431 -0.002769 -0.000044 0.000006 11 H -0.000001 0.000920 0.000399 -0.000006 12 H 0.000913 -0.000001 -0.000006 0.000398 13 H 0.564482 0.005117 -0.000012 0.005452 14 H 0.005117 0.564526 0.005451 -0.000012 15 H -0.000012 0.005451 0.617484 -0.008016 16 H 0.005452 -0.000012 -0.008016 0.617479 Mulliken atomic charges: 1 1 C -0.079733 2 C -0.336964 3 C -0.337028 4 C -0.079682 5 H 0.140265 6 H 0.140261 7 C -0.297370 8 C -0.297464 9 H 0.145295 10 H 0.145311 11 H 0.152283 12 H 0.152240 13 H 0.155780 14 H 0.155841 15 H 0.120472 16 H 0.120492 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040739 2 C -0.040862 3 C -0.040984 4 C 0.040810 7 C 0.000165 8 C 0.000130 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.060870 2 C 0.067289 3 C 0.066760 4 C -0.060138 5 H 0.002011 6 H 0.002007 7 C -0.008565 8 C -0.008188 9 H 0.004422 10 H 0.004315 11 H -0.005077 12 H -0.005021 13 H -0.004427 14 H -0.004535 15 H 0.005029 16 H 0.004988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055841 2 C 0.064761 3 C 0.064344 4 C -0.055150 5 H 0.000000 6 H 0.000000 7 C -0.009164 8 C -0.008950 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3931 Y= -0.0006 Z= 0.0068 Tot= 0.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6363 YY= -35.6277 ZZ= -36.7001 XY= 0.0121 XZ= 2.5895 YZ= -0.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9816 YY= 2.0270 ZZ= 0.9546 XY= 0.0121 XZ= 2.5895 YZ= -0.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6529 YYY= -0.0099 ZZZ= 0.1832 XYY= 1.1196 XXY= 0.0079 XXZ= -1.8752 XZZ= 1.1843 YZZ= -0.0028 YYZ= -1.1725 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2116 YYYY= -313.6775 ZZZZ= -102.5560 XXXY= 0.0644 XXXZ= 16.8335 YYYX= 0.0460 YYYZ= -0.0282 ZZZX= 2.7212 ZZZY= -0.0066 XXYY= -122.3144 XXZZ= -82.8278 YYZZ= -71.9713 XXYZ= -0.0183 YYXZ= 4.1478 ZZXY= 0.0043 N-N= 2.239732999232D+02 E-N=-9.900712235028D+02 KE= 2.321596067071D+02 Exact polarizability: 76.085 0.019 80.759 6.785 -0.019 50.525 Approx polarizability: 130.595 0.018 137.876 12.361 -0.039 74.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.1886 -5.5648 -0.0010 -0.0008 -0.0005 9.6702 Low frequencies --- 19.7473 135.5545 203.8417 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.1883 135.4932 203.8271 Red. masses -- 8.2326 2.1647 3.9593 Frc consts -- 1.3379 0.0234 0.0969 IR Inten -- 5.7948 0.7192 0.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 2 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 3 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 4 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 5 1 0.24 0.10 -0.06 -0.10 -0.05 -0.13 -0.31 -0.13 0.15 6 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 7 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.12 8 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 9 1 0.09 0.05 -0.06 0.06 0.29 0.35 0.04 0.02 -0.21 10 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 -0.04 0.02 0.20 11 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 12 1 0.13 0.04 -0.02 0.20 -0.20 0.29 -0.08 0.29 -0.18 13 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 14 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 15 1 -0.09 0.01 0.10 0.03 0.09 0.08 0.20 -0.04 -0.13 16 1 -0.09 -0.01 0.10 -0.03 0.09 -0.08 -0.20 -0.04 0.13 4 5 6 A A A Frequencies -- 284.4020 376.6854 404.6718 Red. masses -- 2.7199 2.5730 2.8947 Frc consts -- 0.1296 0.2151 0.2793 IR Inten -- 0.3281 0.1088 2.3216 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 2 6 -0.05 -0.04 0.16 -0.01 0.22 -0.03 -0.04 0.04 0.02 3 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 4 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 5 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 6 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.03 -0.08 7 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.24 -0.10 -0.07 8 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 9 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 10 1 0.01 0.00 -0.14 -0.04 -0.01 -0.02 -0.31 -0.04 0.06 11 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 12 1 -0.27 0.00 -0.05 -0.11 0.01 0.01 0.35 -0.09 -0.09 13 1 -0.14 0.15 0.16 0.00 -0.47 0.06 0.29 0.09 -0.13 14 1 -0.14 -0.14 0.15 0.01 0.47 0.06 -0.29 0.10 0.13 15 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.15 0.02 -0.16 16 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 7 8 9 A A A Frequencies -- 490.3644 591.2531 624.1580 Red. masses -- 2.5079 2.0017 1.0935 Frc consts -- 0.3553 0.4123 0.2510 IR Inten -- 0.6223 0.0130 1.6098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.10 -0.11 0.11 -0.02 0.00 -0.01 2 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 -0.02 3 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 -0.02 4 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 -0.02 0.00 -0.01 5 1 0.06 0.03 0.09 0.12 0.04 0.33 0.02 0.01 -0.06 6 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 0.02 -0.01 -0.06 7 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 8 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 9 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 0.45 -0.06 -0.24 10 1 -0.08 -0.06 0.07 0.03 0.01 -0.02 0.44 0.06 -0.24 11 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 -0.06 0.07 12 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 0.06 0.07 13 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 -0.02 -0.03 0.00 14 1 0.31 0.09 -0.14 0.08 0.48 0.21 -0.02 0.02 0.00 15 1 -0.40 0.04 0.34 0.21 -0.02 0.10 -0.04 0.01 0.00 16 1 0.40 0.04 -0.34 -0.21 -0.01 -0.10 -0.04 0.00 0.00 10 11 12 A A A Frequencies -- 696.7962 782.4542 814.9499 Red. masses -- 1.2075 1.5038 1.1180 Frc consts -- 0.3454 0.5424 0.4375 IR Inten -- 24.1535 0.5097 0.1647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 2 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.03 3 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.02 4 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 5 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.28 -0.04 0.07 6 1 0.32 -0.09 -0.28 -0.43 0.10 0.31 -0.27 0.04 0.06 7 6 0.02 0.00 -0.02 0.04 -0.02 -0.01 0.02 -0.04 -0.02 8 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 9 1 -0.02 -0.01 0.00 0.11 -0.01 -0.05 0.34 0.14 -0.09 10 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 11 1 0.02 0.00 -0.01 -0.01 0.02 0.03 0.33 0.05 -0.06 12 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 13 1 -0.19 -0.11 0.14 -0.31 -0.13 0.19 -0.31 -0.15 0.19 14 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 -0.31 0.15 0.19 15 1 0.37 -0.05 -0.30 -0.12 0.02 0.14 -0.03 -0.02 -0.01 16 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 0.00 13 14 15 A A A Frequencies -- 855.3203 910.1834 951.6232 Red. masses -- 1.0296 1.1531 1.3737 Frc consts -- 0.4438 0.5628 0.7329 IR Inten -- 0.2482 13.7461 17.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 2 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 3 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 -0.09 -0.03 4 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 5 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 6 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.07 0.13 0.42 7 6 -0.01 0.01 -0.02 0.07 0.01 -0.02 -0.02 -0.01 0.01 8 6 -0.01 -0.01 -0.02 -0.07 0.01 0.02 -0.02 0.01 0.01 9 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 10 1 0.12 -0.43 0.18 0.34 -0.12 -0.14 0.14 -0.04 -0.05 11 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 12 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 13 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.05 0.28 -0.18 14 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 15 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 16 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 16 17 18 A A A Frequencies -- 971.2812 984.5070 992.5249 Red. masses -- 1.2887 1.3169 1.1334 Frc consts -- 0.7163 0.7521 0.6578 IR Inten -- 0.1477 2.8238 1.9690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.07 0.05 0.06 -0.01 -0.04 -0.03 0.01 0.02 3 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 0.04 0.01 -0.02 4 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 5 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.14 -0.01 0.05 6 1 0.55 0.03 -0.01 -0.32 0.04 0.18 0.15 -0.01 -0.05 7 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.00 0.04 8 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 9 1 0.05 0.01 -0.03 0.39 0.07 -0.17 0.29 -0.06 -0.16 10 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 -0.30 -0.05 0.16 11 1 0.10 -0.04 -0.04 -0.06 0.07 0.03 0.53 0.00 -0.11 12 1 0.11 0.04 -0.05 0.06 0.07 -0.03 -0.53 0.00 0.12 13 1 -0.20 0.07 0.07 0.22 0.02 -0.07 -0.19 -0.05 0.08 14 1 -0.20 -0.07 0.07 -0.21 0.02 0.07 0.18 -0.05 -0.08 15 1 -0.30 0.07 0.16 0.25 -0.03 -0.18 0.12 0.00 -0.06 16 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 -0.12 0.01 0.07 19 20 21 A A A Frequencies -- 1010.8866 1016.7217 1110.3476 Red. masses -- 1.1866 1.1255 1.6503 Frc consts -- 0.7144 0.6855 1.1987 IR Inten -- 27.7899 5.3996 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.06 2 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 3 6 0.06 -0.02 -0.03 0.02 0.02 0.01 0.07 -0.03 0.05 4 6 0.00 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 5 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.16 -0.05 0.01 6 1 -0.09 0.06 0.20 -0.01 0.02 0.07 -0.15 0.05 0.02 7 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 8 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 9 1 -0.28 -0.09 0.11 -0.21 -0.02 0.09 -0.08 -0.04 0.03 10 1 -0.27 0.09 0.11 0.23 -0.03 -0.10 -0.08 0.04 0.03 11 1 -0.31 0.13 0.10 -0.12 -0.02 0.03 -0.05 0.04 0.02 12 1 -0.29 -0.13 0.09 0.14 -0.02 -0.03 -0.05 -0.04 0.02 13 1 -0.46 0.01 0.14 -0.32 -0.11 0.17 0.18 -0.25 0.10 14 1 -0.44 -0.02 0.13 0.35 -0.11 -0.18 0.18 0.25 0.10 15 1 -0.06 -0.07 -0.01 0.39 -0.08 -0.31 0.16 0.54 0.04 16 1 -0.10 0.07 0.02 -0.39 -0.08 0.31 0.16 -0.55 0.04 22 23 24 A A A Frequencies -- 1114.6521 1255.4773 1260.7451 Red. masses -- 1.5296 1.4109 1.7907 Frc consts -- 1.1197 1.3103 1.6769 IR Inten -- 0.4964 0.0413 0.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.05 0.01 0.00 0.02 0.04 0.04 0.04 2 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 -0.02 -0.05 3 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 0.02 -0.05 4 6 -0.01 -0.08 -0.04 -0.01 0.00 -0.02 0.04 -0.04 0.04 5 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 -0.07 0.02 -0.02 6 1 0.39 0.13 0.31 0.01 0.00 -0.01 -0.07 -0.02 -0.02 7 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 0.16 0.01 8 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 -0.16 0.00 9 1 0.01 0.01 0.00 0.14 0.45 0.08 0.07 0.36 0.06 10 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 0.07 -0.36 0.06 11 1 -0.01 0.00 0.00 0.09 -0.45 -0.15 0.00 -0.36 -0.10 12 1 0.01 0.00 0.00 -0.09 -0.44 0.15 0.00 0.37 -0.10 13 1 0.22 -0.21 0.03 0.04 -0.07 0.04 -0.27 0.08 0.01 14 1 -0.22 -0.21 -0.03 -0.04 -0.07 -0.04 -0.27 -0.08 0.01 15 1 -0.13 -0.33 -0.02 0.06 0.10 0.05 0.09 0.26 0.15 16 1 0.12 -0.31 0.01 -0.06 0.09 -0.05 0.09 -0.26 0.15 25 26 27 A A A Frequencies -- 1281.3192 1326.9721 1454.9769 Red. masses -- 1.4710 1.5027 1.2176 Frc consts -- 1.4229 1.5590 1.5186 IR Inten -- 0.2810 1.5204 0.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.06 2 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 3 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 4 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 5 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 6 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 7 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 9 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 10 1 0.08 -0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 11 1 -0.02 0.09 0.03 0.08 0.21 0.05 0.01 0.01 0.00 12 1 0.02 0.09 -0.03 0.08 -0.21 0.05 -0.01 0.01 0.00 13 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 14 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 15 1 0.23 0.42 0.24 0.22 0.41 0.22 -0.11 -0.34 -0.09 16 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 28 29 30 A A A Frequencies -- 1492.4327 1514.4416 1567.9550 Red. masses -- 1.1082 1.6301 1.4360 Frc consts -- 1.4544 2.2027 2.0801 IR Inten -- 1.1757 6.8467 2.5654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 2 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 3 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 4 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 5 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.25 6 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.26 7 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 8 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 9 1 0.02 -0.38 -0.31 0.02 -0.11 -0.10 0.03 -0.27 -0.27 10 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 11 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 12 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 13 1 -0.01 0.00 0.00 -0.07 0.30 -0.05 0.03 -0.32 0.08 14 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 15 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 16 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 31 32 33 A A A Frequencies -- 1613.5390 1617.1327 3152.7593 Red. masses -- 2.4835 2.3642 1.0815 Frc consts -- 3.8095 3.6427 6.3340 IR Inten -- 1.3414 0.6224 3.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 0.04 -0.11 -0.10 -0.10 -0.03 0.03 -0.04 2 6 -0.06 -0.09 -0.06 0.10 0.10 0.10 0.00 -0.01 0.00 3 6 -0.06 0.08 -0.06 -0.10 0.10 -0.10 0.00 -0.01 0.00 4 6 0.06 -0.16 0.04 0.11 -0.10 0.11 0.03 0.03 0.04 5 1 0.07 0.06 0.21 0.16 0.08 0.33 -0.01 0.20 0.02 6 1 0.08 -0.07 0.22 -0.16 0.08 -0.33 0.01 0.20 -0.02 7 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.21 0.23 0.02 0.00 0.00 0.02 -0.02 0.03 10 1 0.04 -0.22 0.23 -0.01 0.00 0.01 -0.02 -0.02 -0.03 11 1 -0.12 -0.22 -0.21 -0.01 -0.01 0.00 0.00 -0.01 0.02 12 1 -0.12 0.22 -0.21 0.01 0.00 -0.01 0.00 -0.01 -0.02 13 1 0.06 -0.35 0.07 0.06 -0.39 0.03 -0.02 -0.03 -0.06 14 1 0.06 0.37 0.07 -0.06 -0.38 -0.03 0.02 -0.03 0.06 15 1 -0.10 -0.15 -0.05 0.09 0.37 0.04 0.34 -0.31 0.49 16 1 -0.10 0.14 -0.05 -0.09 0.37 -0.04 -0.34 -0.31 -0.49 34 35 36 A A A Frequencies -- 3162.3788 3163.0882 3170.3716 Red. masses -- 1.0535 1.0645 1.0616 Frc consts -- 6.2074 6.2752 6.2867 IR Inten -- 2.8172 23.2334 27.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 2 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 3 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.03 0.03 4 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 5 1 -0.01 0.14 0.02 -0.02 0.48 0.06 -0.02 0.50 0.06 6 1 0.01 0.16 -0.02 -0.02 -0.47 0.06 0.03 0.50 -0.06 7 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 8 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 9 1 0.24 -0.26 0.40 0.04 -0.05 0.07 -0.08 0.09 -0.14 10 1 -0.25 -0.27 -0.41 0.03 0.03 0.05 0.09 0.09 0.14 11 1 0.05 -0.19 0.34 -0.01 0.02 -0.04 -0.02 0.07 -0.13 12 1 -0.05 -0.18 -0.33 -0.01 -0.03 -0.06 0.02 0.07 0.13 13 1 -0.04 -0.05 -0.13 -0.10 -0.13 -0.30 -0.12 -0.15 -0.35 14 1 0.05 -0.06 0.14 -0.10 0.12 -0.29 0.12 -0.15 0.35 15 1 -0.05 0.04 -0.07 -0.19 0.18 -0.28 -0.08 0.07 -0.12 16 1 0.06 0.05 0.08 -0.19 -0.18 -0.27 0.09 0.07 0.12 37 38 39 A A A Frequencies -- 3174.6191 3177.4433 3239.2388 Red. masses -- 1.0669 1.0828 1.1144 Frc consts -- 6.3350 6.4408 6.8894 IR Inten -- 10.9375 7.2733 1.1524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 -0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.02 -0.02 4 6 -0.01 -0.01 -0.01 0.03 0.02 0.03 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.01 -0.28 -0.03 -0.01 0.16 0.02 6 1 0.00 0.00 0.00 0.02 0.28 -0.03 0.01 0.16 -0.02 7 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 0.06 8 6 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.06 9 1 0.24 -0.26 0.40 0.07 -0.07 0.11 -0.17 0.19 -0.27 10 1 0.24 0.26 0.40 0.07 0.07 0.11 0.17 0.19 0.27 11 1 -0.05 0.20 -0.35 -0.01 0.06 -0.10 0.06 -0.27 0.46 12 1 -0.05 -0.20 -0.36 -0.01 -0.06 -0.10 -0.06 -0.27 -0.46 13 1 -0.02 -0.02 -0.04 0.09 0.11 0.26 0.06 0.07 0.17 14 1 -0.02 0.02 -0.04 0.09 -0.11 0.26 -0.06 0.07 -0.18 15 1 0.10 -0.10 0.15 -0.27 0.26 -0.39 -0.01 0.01 -0.02 16 1 0.10 0.10 0.15 -0.28 -0.26 -0.39 0.01 0.01 0.02 40 41 42 A A A Frequencies -- 3244.6541 3247.1585 3263.6196 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9126 6.9209 7.0085 IR Inten -- 8.2187 15.8662 22.2064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.42 0.04 -0.02 0.38 0.04 0.00 -0.05 0.00 6 1 -0.03 -0.43 0.04 0.02 0.38 -0.04 0.00 0.04 0.00 7 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 8 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 9 1 -0.02 0.02 -0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 10 1 -0.01 -0.02 -0.02 -0.07 -0.08 -0.12 -0.19 -0.21 -0.31 11 1 -0.01 0.04 -0.06 -0.02 0.10 -0.17 -0.06 0.28 -0.47 12 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 13 1 0.17 0.19 0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 14 1 0.17 -0.19 0.49 -0.16 0.18 -0.46 -0.02 0.02 -0.06 15 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 16 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83765 521.92893 800.32706 X 0.99977 0.00049 0.02154 Y -0.00049 1.00000 -0.00006 Z -0.02154 0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16595 0.10822 Rotational constants (GHZ): 4.34001 3.45783 2.25500 1 imaginary frequencies ignored. Zero-point vibrational energy 369068.4 (Joules/Mol) 88.20948 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.94 293.26 409.19 541.97 582.23 (Kelvin) 705.52 850.68 898.02 1002.53 1125.78 1172.53 1230.61 1309.55 1369.17 1397.46 1416.48 1428.02 1454.44 1462.83 1597.54 1603.73 1806.35 1813.93 1843.53 1909.21 2093.38 2147.28 2178.94 2255.93 2321.52 2326.69 4536.11 4549.95 4550.97 4561.45 4567.56 4571.63 4660.54 4668.33 4671.93 4695.61 Zero-point correction= 0.140571 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147934 Thermal correction to Gibbs Free Energy= 0.111002 Sum of electronic and zero-point Energies= -234.403325 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.806 77.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.844 11.945 Vibration 1 0.613 1.918 2.867 Vibration 2 0.640 1.834 2.098 Vibration 3 0.683 1.703 1.507 Vibration 4 0.747 1.520 1.052 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.876543D-51 -51.057227 -117.563609 Total V=0 0.398741D+14 13.600691 31.316748 Vib (Bot) 0.201015D-63 -63.696772 -146.667237 Vib (Bot) 1 0.150250D+01 0.176816 0.407133 Vib (Bot) 2 0.976814D+00 -0.010188 -0.023459 Vib (Bot) 3 0.674442D+00 -0.171056 -0.393870 Vib (Bot) 4 0.481100D+00 -0.317764 -0.731679 Vib (Bot) 5 0.438935D+00 -0.357599 -0.823403 Vib (Bot) 6 0.338021D+00 -0.471057 -1.084649 Vib (Bot) 7 0.254817D+00 -0.593771 -1.367209 Vib (V=0) 0.914420D+01 0.961146 2.213120 Vib (V=0) 1 0.208351D+01 0.318797 0.734056 Vib (V=0) 2 0.159734D+01 0.203399 0.468343 Vib (V=0) 3 0.133957D+01 0.126964 0.292346 Vib (V=0) 4 0.119387D+01 0.076958 0.177201 Vib (V=0) 5 0.116533D+01 0.066449 0.153005 Vib (V=0) 6 0.110354D+01 0.042787 0.098521 Vib (V=0) 7 0.106119D+01 0.025792 0.059389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149193D+06 5.173748 11.912994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023321 0.000089432 0.000034392 2 6 -0.000058629 -0.000040689 -0.000010654 3 6 0.000022760 0.000042802 -0.000051083 4 6 -0.000067834 -0.000089361 0.000057794 5 1 -0.000041962 0.000002299 0.000043778 6 1 -0.000012956 0.000015689 0.000040347 7 6 -0.000112068 -0.000134786 0.000035300 8 6 -0.000028162 0.000079294 0.000013312 9 1 0.000021896 -0.000008570 -0.000000642 10 1 0.000015056 0.000029126 -0.000006857 11 1 0.000024945 -0.000004887 -0.000011783 12 1 0.000049119 0.000019358 -0.000010690 13 1 0.000085102 0.000020347 -0.000036565 14 1 0.000047930 -0.000015991 -0.000022453 15 1 0.000036921 -0.000010837 -0.000034380 16 1 0.000041202 0.000006776 -0.000039814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134786 RMS 0.000046587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089365 RMS 0.000015409 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01663 0.00094 0.00269 0.00656 0.00902 Eigenvalues --- 0.00924 0.01025 0.01117 0.01168 0.01353 Eigenvalues --- 0.01507 0.01531 0.01676 0.01917 0.02054 Eigenvalues --- 0.02970 0.04477 0.05699 0.05984 0.07318 Eigenvalues --- 0.08149 0.08320 0.08787 0.08922 0.09381 Eigenvalues --- 0.12384 0.12409 0.15794 0.27673 0.27816 Eigenvalues --- 0.29157 0.29332 0.30515 0.31390 0.31578 Eigenvalues --- 0.32461 0.35061 0.35443 0.35854 0.45101 Eigenvalues --- 0.46060 0.50114 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R16 D40 1 -0.37271 -0.37219 -0.25983 -0.25953 -0.18612 D44 R7 R13 R6 R12 1 0.18593 -0.18193 -0.18180 -0.18100 -0.18062 Angle between quadratic step and forces= 50.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066938 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 -0.00002 0.00000 -0.00024 -0.00024 2.61358 R2 2.65896 0.00005 0.00000 0.00024 0.00024 2.65920 R3 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R4 2.05470 0.00001 0.00000 0.00002 0.00002 2.05471 R5 4.29191 0.00000 0.00000 0.00231 0.00231 4.29422 R6 4.78349 0.00001 0.00000 0.00144 0.00144 4.78494 R7 4.79695 0.00001 0.00000 0.00277 0.00277 4.79972 R8 2.04855 0.00001 0.00000 -0.00003 -0.00003 2.04852 R9 2.61363 -0.00001 0.00000 -0.00004 -0.00004 2.61359 R10 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R11 4.29628 -0.00002 0.00000 -0.00240 -0.00240 4.29388 R12 4.78594 0.00000 0.00000 -0.00150 -0.00150 4.78444 R13 4.79911 0.00001 0.00000 0.00048 0.00048 4.79960 R14 2.04856 0.00001 0.00000 -0.00004 -0.00004 2.04852 R15 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R16 5.20402 0.00000 0.00000 -0.00112 -0.00113 5.20289 R17 5.20019 0.00001 0.00000 0.00301 0.00301 5.20320 R18 2.61889 0.00009 0.00000 0.00022 0.00022 2.61911 R19 2.05272 0.00001 0.00000 0.00006 0.00006 2.05278 R20 2.04881 -0.00001 0.00000 0.00002 0.00002 2.04882 R21 4.58630 -0.00005 0.00000 -0.00405 -0.00405 4.58226 R22 2.05275 0.00001 0.00000 0.00003 0.00003 2.05278 R23 2.04880 0.00000 0.00000 0.00002 0.00002 2.04882 R24 4.58244 -0.00002 0.00000 -0.00006 -0.00006 4.58238 A1 2.13010 -0.00001 0.00000 -0.00022 -0.00022 2.12988 A2 2.07102 0.00000 0.00000 0.00012 0.00012 2.07114 A3 2.05790 0.00000 0.00000 0.00003 0.00003 2.05793 A4 2.09444 0.00001 0.00000 0.00042 0.00042 2.09486 A5 1.78551 0.00001 0.00000 -0.00051 -0.00051 1.78500 A6 2.22343 0.00001 0.00000 -0.00060 -0.00060 2.22283 A7 1.64240 0.00000 0.00000 -0.00057 -0.00057 1.64183 A8 2.10583 0.00000 0.00000 0.00011 0.00011 2.10594 A9 1.60451 -0.00001 0.00000 0.00017 0.00017 1.60468 A10 1.54554 0.00001 0.00000 0.00099 0.00099 1.54653 A11 1.99825 -0.00001 0.00000 -0.00009 -0.00009 1.99816 A12 0.73955 0.00000 0.00000 -0.00036 -0.00036 0.73919 A13 1.21368 -0.00001 0.00000 -0.00071 -0.00071 1.21298 A14 1.90755 -0.00001 0.00000 -0.00130 -0.00130 1.90625 A15 2.09486 -0.00001 0.00000 -0.00001 -0.00001 2.09485 A16 1.78427 0.00001 0.00000 0.00074 0.00074 1.78501 A17 2.22200 0.00002 0.00000 0.00092 0.00092 2.22292 A18 1.64108 0.00001 0.00000 0.00061 0.00061 1.64169 A19 2.10585 0.00001 0.00000 0.00005 0.00006 2.10590 A20 1.60435 0.00001 0.00000 0.00017 0.00017 1.60452 A21 1.54570 0.00002 0.00000 0.00094 0.00094 1.54665 A22 1.99844 -0.00001 0.00000 -0.00028 -0.00028 1.99816 A23 0.73919 0.00000 0.00000 0.00005 0.00005 0.73924 A24 1.21402 -0.00002 0.00000 -0.00084 -0.00084 1.21318 A25 1.90740 -0.00002 0.00000 -0.00100 -0.00100 1.90639 A26 2.13022 -0.00001 0.00000 -0.00036 -0.00036 2.12985 A27 2.05788 0.00001 0.00000 0.00005 0.00005 2.05793 A28 2.07109 0.00000 0.00000 0.00007 0.00007 2.07116 A29 1.90439 -0.00001 0.00000 0.00009 0.00009 1.90448 A30 2.29508 -0.00002 0.00000 0.00014 0.00014 2.29522 A31 1.40583 0.00001 0.00000 -0.00002 -0.00002 1.40580 A32 1.35717 0.00002 0.00000 0.00162 0.00162 1.35879 A33 0.70980 0.00000 0.00000 0.00021 0.00021 0.71001 A34 2.09431 0.00000 0.00000 -0.00015 -0.00015 2.09416 A35 2.09575 -0.00001 0.00000 -0.00045 -0.00045 2.09530 A36 1.72650 -0.00001 0.00000 -0.00028 -0.00028 1.72622 A37 2.01015 0.00000 0.00000 -0.00020 -0.00020 2.00994 A38 1.30233 0.00001 0.00000 0.00027 0.00027 1.30260 A39 2.03957 0.00002 0.00000 0.00184 0.00184 2.04141 A40 1.90485 0.00000 0.00000 -0.00043 -0.00043 1.90442 A41 2.29580 0.00000 0.00000 -0.00069 -0.00069 2.29511 A42 1.40661 -0.00001 0.00000 -0.00057 -0.00057 1.40604 A43 1.35778 0.00001 0.00000 0.00082 0.00082 1.35860 A44 0.71033 0.00000 0.00000 -0.00036 -0.00036 0.70998 A45 2.09376 0.00002 0.00000 0.00039 0.00039 2.09415 A46 2.09543 -0.00001 0.00000 -0.00012 -0.00012 2.09532 A47 1.72692 -0.00001 0.00000 -0.00058 -0.00058 1.72634 A48 2.01006 -0.00001 0.00000 -0.00010 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Job cpu time: 0 days 0 hours 5 minutes 6.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 24 19:41:05 2011.