Entering Link 1 = C:\G09W\l1.exe PID= 4848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Chair 6 31G\chairopt631Gd.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97971 1.204 -0.25666 H 1.30536 2.12283 0.19884 H 0.82578 1.27617 -1.31736 C 1.4124 -0.00321 0.27771 H 1.80385 -0.00424 1.27982 C 0.97404 -1.20824 -0.25692 H 1.29557 -2.12872 0.19818 H 0.81987 -1.2792 -1.31766 C -0.97971 -1.204 0.25666 H -1.30536 -2.12283 -0.19884 H -0.82578 -1.27617 1.31736 C -1.4124 0.00321 -0.27771 H -1.80385 0.00424 -1.27982 C -0.97404 1.20824 0.25692 H -1.29557 2.12872 -0.19818 H -0.81987 1.2792 1.31766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4567 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4567 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.0201 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.4567 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3921 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4567 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8283 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.008 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 87.0648 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.5396 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.868 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 82.2706 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 122.677 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 101.8439 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3265 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 90.4853 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5966 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1916 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.4919 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1918 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.0101 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.8534 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 101.8591 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 127.3416 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 90.5027 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8296 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 87.0641 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 85.5374 calculate D2E/DX2 analytically ! ! A23 A(8,6,10) 82.2758 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 122.6827 calculate D2E/DX2 analytically ! ! A25 A(10,6,11) 43.5969 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 101.8439 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.5966 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 87.0648 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 82.2706 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.3265 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 85.5396 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 122.677 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 90.4853 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8283 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.008 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.868 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.1916 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.4919 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1918 calculate D2E/DX2 analytically ! ! A40 A(1,14,12) 101.8591 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 43.5969 calculate D2E/DX2 analytically ! ! A42 A(2,14,12) 127.3416 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 87.0641 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 82.2758 calculate D2E/DX2 analytically ! ! A45 A(3,14,12) 90.5027 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 85.5374 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 122.6827 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0101 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.8534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8296 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0897 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7531 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.5173 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8193 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2043 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4591 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -92.3477 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 67.3157 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -67.0785 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 92.5849 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) -54.9845 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.7712 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 35.8211 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) -68.4672 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) -67.3196 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,11) -92.5961 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -18.1079 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -164.5155 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 91.1962 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) 92.3438 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 67.0673 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,12) 54.9845 calculate D2E/DX2 analytically ! ! D23 D(6,9,12,13) 91.2043 calculate D2E/DX2 analytically ! ! D24 D(6,9,12,14) -68.4591 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) 92.3477 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) -67.3157 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) 67.0785 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) -92.5849 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -18.0897 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -177.7531 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -164.5173 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 35.8193 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,1) 68.4672 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,2) 67.3196 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,3) 92.5961 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) 177.7712 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) -35.8211 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) -91.1962 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,2) -92.3438 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,3) -67.0673 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.1079 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.5155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979711 1.204005 -0.256662 2 1 0 1.305356 2.122835 0.198841 3 1 0 0.825775 1.276170 -1.317361 4 6 0 1.412396 -0.003209 0.277712 5 1 0 1.803846 -0.004237 1.279822 6 6 0 0.974040 -1.208243 -0.256917 7 1 0 1.295570 -2.128715 0.198177 8 1 0 0.819871 -1.279203 -1.317664 9 6 0 -0.979711 -1.204005 0.256662 10 1 0 -1.305356 -2.122835 -0.198841 11 1 0 -0.825775 -1.276170 1.317361 12 6 0 -1.412396 0.003209 -0.277712 13 1 0 -1.803846 0.004237 -1.279822 14 6 0 -0.974040 1.208243 0.256917 15 1 0 -1.295570 2.128715 -0.198177 16 1 0 -0.819871 1.279203 1.317664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074238 1.801584 0.000000 4 C 1.389294 2.130197 2.127250 0.000000 5 H 2.121280 2.437508 3.056375 1.075853 0.000000 6 C 2.412255 3.378397 2.705335 1.389277 2.121268 7 H 3.378412 4.251561 3.756436 2.130200 2.437562 8 H 2.705105 3.756240 2.555380 2.127080 3.056252 9 C 3.146641 4.036426 3.447985 2.676664 3.199139 10 H 4.036426 4.999968 4.164858 3.479381 4.042528 11 H 3.447985 4.164858 4.022913 2.776817 2.921324 12 C 2.676664 3.479381 2.776817 2.878886 3.573539 13 H 3.199139 4.042528 2.921324 3.573539 4.423493 14 C 2.020130 2.456724 2.392133 2.676401 3.198920 15 H 2.456708 2.631059 2.545489 3.479174 4.042319 16 H 2.392207 2.545598 3.106689 2.776526 2.921051 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074238 1.801593 0.000000 9 C 2.020130 2.456708 2.392207 0.000000 10 H 2.456724 2.631059 2.545598 1.076000 0.000000 11 H 2.392133 2.545489 3.106689 1.074238 1.801584 12 C 2.676401 3.479174 2.776526 1.389294 2.130197 13 H 3.198920 4.042319 2.921051 2.121280 2.437508 14 C 3.146180 4.036071 3.447435 2.412255 3.378397 15 H 4.036071 4.999682 4.164402 3.378412 4.251561 16 H 3.447435 4.164402 4.022331 2.705105 3.756240 11 12 13 14 15 11 H 0.000000 12 C 2.127250 0.000000 13 H 3.056375 1.075853 0.000000 14 C 2.705335 1.389277 2.121268 0.000000 15 H 3.756436 2.130200 2.437562 1.075993 0.000000 16 H 2.555380 2.127080 3.056252 1.074238 1.801593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979711 1.204005 -0.256662 2 1 0 1.305356 2.122835 0.198841 3 1 0 0.825775 1.276170 -1.317361 4 6 0 1.412396 -0.003209 0.277712 5 1 0 1.803846 -0.004236 1.279822 6 6 0 0.974040 -1.208243 -0.256917 7 1 0 1.295570 -2.128715 0.198177 8 1 0 0.819871 -1.279203 -1.317664 9 6 0 -0.979711 -1.204005 0.256662 10 1 0 -1.305356 -2.122835 -0.198841 11 1 0 -0.825775 -1.276170 1.317361 12 6 0 -1.412396 0.003209 -0.277712 13 1 0 -1.803846 0.004236 -1.279822 14 6 0 -0.974040 1.208243 0.256917 15 1 0 -1.295570 2.128715 -0.198177 16 1 0 -0.819871 1.279203 1.317664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909263 4.0345464 2.4721051 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7711647605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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=19758145. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554467214 A.U. after 12 cycles Convg = 0.5934D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 7.41D-11 3.70D-07 XBig12= 1.34D-01 2.09D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-11 3.70D-07 XBig12= 2.01D-02 6.61D-02. 24 vectors produced by pass 2 Test12= 7.41D-11 3.70D-07 XBig12= 1.81D-04 1.95D-03. 24 vectors produced by pass 3 Test12= 7.41D-11 3.70D-07 XBig12= 1.51D-06 2.89D-04. 20 vectors produced by pass 4 Test12= 7.41D-11 3.70D-07 XBig12= 6.20D-09 1.90D-05. 1 vectors produced by pass 5 Test12= 7.41D-11 3.70D-07 XBig12= 1.31D-11 9.04D-07. Inverted reduced A of dimension 117 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18065 -10.18064 -10.18062 -10.18062 -10.16426 Alpha occ. eigenvalues -- -10.16426 -0.80949 -0.75411 -0.69869 -0.63356 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47461 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40533 -0.37430 -0.36280 -0.35922 -0.35144 Alpha occ. eigenvalues -- -0.33796 -0.25148 -0.19860 Alpha virt. eigenvalues -- 0.00313 0.05049 0.11106 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14414 0.15283 0.15850 0.19324 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20559 0.22949 0.31506 0.32008 Alpha virt. eigenvalues -- 0.36206 0.36529 0.50416 0.50716 0.51346 Alpha virt. eigenvalues -- 0.52550 0.57457 0.57531 0.60769 0.63202 Alpha virt. eigenvalues -- 0.63410 0.65705 0.67287 0.73339 0.75334 Alpha virt. eigenvalues -- 0.80036 0.81746 0.82559 0.85338 0.87108 Alpha virt. eigenvalues -- 0.87622 0.88490 0.91304 0.95033 0.95382 Alpha virt. eigenvalues -- 0.96038 0.97168 0.99106 1.07662 1.17189 Alpha virt. eigenvalues -- 1.18924 1.22762 1.23608 1.38012 1.39782 Alpha virt. eigenvalues -- 1.41916 1.54296 1.56259 1.56345 1.73330 Alpha virt. eigenvalues -- 1.74443 1.74767 1.79717 1.81829 1.90151 Alpha virt. eigenvalues -- 1.99386 2.02590 2.04838 2.07424 2.08759 Alpha virt. eigenvalues -- 2.10254 2.24514 2.27076 2.27305 2.27777 Alpha virt. eigenvalues -- 2.30196 2.31014 2.33050 2.50881 2.54253 Alpha virt. eigenvalues -- 2.60308 2.60513 2.77898 2.81348 2.86784 Alpha virt. eigenvalues -- 2.89743 4.17402 4.27035 4.28246 4.41867 Alpha virt. eigenvalues -- 4.42273 4.51023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088297 0.362206 0.377035 0.566662 -0.054908 -0.046237 2 H 0.362206 0.574602 -0.042426 -0.028272 -0.007555 0.005825 3 H 0.377035 -0.042426 0.571799 -0.033453 0.005998 -0.009280 4 C 0.566662 -0.028272 -0.033453 4.786468 0.379949 0.566692 5 H -0.054908 -0.007555 0.005998 0.379949 0.617836 -0.054919 6 C -0.046237 0.005825 -0.009280 0.566692 -0.054919 5.088335 7 H 0.005825 -0.000231 -0.000096 -0.028272 -0.007554 0.362206 8 H -0.009280 -0.000096 0.005329 -0.033469 0.006000 0.377035 9 C -0.023400 0.000595 -0.000205 -0.038337 -0.001125 0.137385 10 H 0.000595 -0.000002 -0.000044 0.001939 -0.000045 -0.008717 11 H -0.000205 -0.000044 0.000080 -0.006983 0.001553 -0.020643 12 C -0.038337 0.001939 -0.006983 -0.052485 -0.000375 -0.038361 13 H -0.001125 -0.000045 0.001553 -0.000375 0.000027 -0.001127 14 C 0.137385 -0.008717 -0.020643 -0.038361 -0.001127 -0.023417 15 H -0.008723 -0.000775 -0.002028 0.001939 -0.000045 0.000596 16 H -0.020641 -0.002027 0.002261 -0.006983 0.001554 -0.000206 7 8 9 10 11 12 1 C 0.005825 -0.009280 -0.023400 0.000595 -0.000205 -0.038337 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000044 0.001939 3 H -0.000096 0.005329 -0.000205 -0.000044 0.000080 -0.006983 4 C -0.028272 -0.033469 -0.038337 0.001939 -0.006983 -0.052485 5 H -0.007554 0.006000 -0.001125 -0.000045 0.001553 -0.000375 6 C 0.362206 0.377035 0.137385 -0.008717 -0.020643 -0.038361 7 H 0.574606 -0.042421 -0.008723 -0.000775 -0.002028 0.001939 8 H -0.042421 0.571822 -0.020641 -0.002027 0.002261 -0.006983 9 C -0.008723 -0.020641 5.088297 0.362206 0.377035 0.566662 10 H -0.000775 -0.002027 0.362206 0.574602 -0.042426 -0.028272 11 H -0.002028 0.002261 0.377035 -0.042426 0.571799 -0.033453 12 C 0.001939 -0.006983 0.566662 -0.028272 -0.033453 4.786468 13 H -0.000045 0.001554 -0.054908 -0.007555 0.005998 0.379949 14 C 0.000596 -0.000206 -0.046237 0.005825 -0.009280 0.566692 15 H -0.000002 -0.000045 0.005825 -0.000231 -0.000096 -0.028272 16 H -0.000045 0.000080 -0.009280 -0.000096 0.005329 -0.033469 13 14 15 16 1 C -0.001125 0.137385 -0.008723 -0.020641 2 H -0.000045 -0.008717 -0.000775 -0.002027 3 H 0.001553 -0.020643 -0.002028 0.002261 4 C -0.000375 -0.038361 0.001939 -0.006983 5 H 0.000027 -0.001127 -0.000045 0.001554 6 C -0.001127 -0.023417 0.000596 -0.000206 7 H -0.000045 0.000596 -0.000002 -0.000045 8 H 0.001554 -0.000206 -0.000045 0.000080 9 C -0.054908 -0.046237 0.005825 -0.009280 10 H -0.007555 0.005825 -0.000231 -0.000096 11 H 0.005998 -0.009280 -0.000096 0.005329 12 C 0.379949 0.566692 -0.028272 -0.033469 13 H 0.617836 -0.054919 -0.007554 0.006000 14 C -0.054919 5.088335 0.362206 0.377035 15 H -0.007554 0.362206 0.574606 -0.042421 16 H 0.006000 0.377035 -0.042421 0.571822 Mulliken atomic charges: 1 1 C -0.335149 2 H 0.145024 3 H 0.151104 4 C -0.036657 5 H 0.114735 6 C -0.335167 7 H 0.145021 8 H 0.151088 9 C -0.335149 10 H 0.145024 11 H 0.151104 12 C -0.036657 13 H 0.114735 14 C -0.335167 15 H 0.145021 16 H 0.151088 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039021 4 C 0.078079 6 C -0.039058 9 C -0.039021 12 C 0.078079 14 C -0.039058 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.869987 2 H 0.496844 3 H 0.367133 4 C -0.409382 5 H 0.421542 6 C -0.870068 7 H 0.496851 8 H 0.367068 9 C -0.869987 10 H 0.496844 11 H 0.367133 12 C -0.409382 13 H 0.421542 14 C -0.870068 15 H 0.496851 16 H 0.367068 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006010 2 H 0.000000 3 H 0.000000 4 C 0.012160 5 H 0.000000 6 C -0.006150 7 H 0.000000 8 H 0.000000 9 C -0.006010 10 H 0.000000 11 H 0.000000 12 C 0.012160 13 H 0.000000 14 C -0.006150 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2044 YY= -35.4641 ZZ= -36.1369 XY= 0.0157 XZ= 1.7048 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2693 YY= 2.4710 ZZ= 1.7982 XY= 0.0157 XZ= 1.7048 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6484 YYYY= -312.3911 ZZZZ= -90.7630 XXXY= 0.1023 XXXZ= 10.3526 YYYX= 0.0300 YYYZ= -0.0356 ZZZX= 1.5154 ZZZY= -0.0169 XXYY= -110.9175 XXZZ= -72.9625 YYZZ= -69.1458 XXYZ= -0.0107 YYXZ= 3.5281 ZZXY= 0.0050 N-N= 2.317711647605D+02 E-N=-1.005937774968D+03 KE= 2.325130078808D+02 Symmetry AG KE= 1.147205812625D+02 Symmetry AU KE= 1.177924266183D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.992 0.002 120.941 11.618 -0.026 77.551 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005833705 0.002144945 0.004227342 2 1 0.003765396 0.008008265 0.002730397 3 1 -0.000694483 0.001061583 -0.009245313 4 6 0.009028836 -0.000015135 -0.004123853 5 1 0.002588642 -0.000004739 0.009827754 6 6 -0.005807458 -0.002122129 0.004193750 7 1 0.003728638 -0.008029388 0.002731559 8 1 -0.000711150 -0.001070272 -0.009244837 9 6 0.005833705 -0.002144945 -0.004227342 10 1 -0.003765396 -0.008008265 -0.002730397 11 1 0.000694483 -0.001061583 0.009245313 12 6 -0.009028836 0.000015135 0.004123853 13 1 -0.002588642 0.000004739 -0.009827754 14 6 0.005807458 0.002122129 -0.004193750 15 1 -0.003728638 0.008029388 -0.002731559 16 1 0.000711150 0.001070272 0.009244837 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827754 RMS 0.005243794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012665236 RMS 0.003467087 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00442 0.00598 0.00601 0.00682 Eigenvalues --- 0.01414 0.01468 0.01659 0.01742 0.01866 Eigenvalues --- 0.02006 0.02195 0.02231 0.02263 0.02428 Eigenvalues --- 0.04112 0.05686 0.06679 0.07347 0.07743 Eigenvalues --- 0.08721 0.08823 0.09133 0.09297 0.11269 Eigenvalues --- 0.11500 0.11995 0.13911 0.28113 0.28269 Eigenvalues --- 0.30285 0.31163 0.31404 0.32053 0.32927 Eigenvalues --- 0.35683 0.37418 0.37708 0.38085 0.42272 Eigenvalues --- 0.49322 0.52018 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R5 R14 1 -0.35929 0.35929 -0.22674 0.22674 -0.22674 R7 R17 R6 R15 R8 1 0.22674 -0.13756 0.13756 -0.13754 0.13754 RFO step: Lambda0=0.000000000D+00 Lambda=-4.42698318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01411704 RMS(Int)= 0.00039029 Iteration 2 RMS(Cart)= 0.00022326 RMS(Int)= 0.00021682 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021682 ClnCor: largest displacement from symmetrization is 7.55D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00666 0.00000 0.02388 0.02395 2.05730 R2 2.03002 0.00793 0.00000 0.02476 0.02477 2.05478 R3 2.62538 0.01266 0.00000 0.02798 0.02798 2.65336 R4 3.81749 -0.00205 0.00000 -0.04088 -0.04105 3.77644 R5 4.64251 0.00273 0.00000 0.01637 0.01634 4.65885 R6 4.52062 0.00096 0.00000 -0.00408 -0.00402 4.51660 R7 4.64254 0.00273 0.00000 0.01643 0.01639 4.65893 R8 4.52048 0.00097 0.00000 -0.00386 -0.00379 4.51668 R9 2.03307 0.01011 0.00000 0.02601 0.02601 2.05908 R10 2.62535 0.01267 0.00000 0.02799 0.02799 2.65334 R11 2.03333 0.00666 0.00000 0.02389 0.02396 2.05730 R12 2.03002 0.00793 0.00000 0.02475 0.02476 2.05478 R13 3.81749 -0.00205 0.00000 -0.04088 -0.04105 3.77644 R14 4.64254 0.00273 0.00000 0.01643 0.01639 4.65893 R15 4.52048 0.00097 0.00000 -0.00386 -0.00379 4.51668 R16 4.64251 0.00273 0.00000 0.01637 0.01634 4.65885 R17 4.52062 0.00096 0.00000 -0.00408 -0.00402 4.51660 R18 2.03335 0.00666 0.00000 0.02388 0.02395 2.05730 R19 2.03002 0.00793 0.00000 0.02476 0.02477 2.05478 R20 2.62538 0.01266 0.00000 0.02798 0.02798 2.65336 R21 2.03307 0.01011 0.00000 0.02601 0.02601 2.05908 R22 2.62535 0.01267 0.00000 0.02799 0.02799 2.65334 R23 2.03333 0.00666 0.00000 0.02389 0.02396 2.05730 R24 2.03002 0.00793 0.00000 0.02475 0.02476 2.05478 A1 1.98668 -0.00100 0.00000 -0.01541 -0.01595 1.97073 A2 2.07708 0.00103 0.00000 -0.00599 -0.00656 2.07052 A3 1.51957 -0.00122 0.00000 0.01858 0.01849 1.53806 A4 1.49295 -0.00022 0.00000 0.01855 0.01857 1.51151 A5 2.07464 -0.00017 0.00000 -0.00955 -0.00999 2.06464 A6 1.43589 -0.00103 0.00000 0.00932 0.00944 1.44534 A7 2.14112 0.00099 0.00000 0.01650 0.01641 2.15753 A8 1.77751 0.00063 0.00000 0.01954 0.01957 1.79708 A9 2.22227 0.00190 0.00000 0.02129 0.02118 2.24345 A10 1.57927 -0.00020 0.00000 0.01924 0.01934 1.59860 A11 0.76090 0.00228 0.00000 0.00434 0.00412 0.76503 A12 2.06283 -0.00006 0.00000 -0.00567 -0.00595 2.05688 A13 2.10298 -0.00007 0.00000 -0.00397 -0.00453 2.09845 A14 2.06284 -0.00005 0.00000 -0.00569 -0.00597 2.05686 A15 2.07712 0.00102 0.00000 -0.00602 -0.00658 2.07054 A16 2.07438 -0.00016 0.00000 -0.00928 -0.00972 2.06466 A17 1.77778 0.00062 0.00000 0.01930 0.01933 1.79711 A18 2.22253 0.00189 0.00000 0.02105 0.02093 2.24346 A19 1.57957 -0.00021 0.00000 0.01896 0.01906 1.59863 A20 1.98670 -0.00101 0.00000 -0.01544 -0.01597 1.97073 A21 1.51956 -0.00122 0.00000 0.01855 0.01846 1.53802 A22 1.49291 -0.00021 0.00000 0.01855 0.01857 1.51148 A23 1.43598 -0.00103 0.00000 0.00918 0.00931 1.44529 A24 2.14122 0.00099 0.00000 0.01634 0.01625 2.15747 A25 0.76091 0.00228 0.00000 0.00432 0.00410 0.76501 A26 1.77751 0.00063 0.00000 0.01954 0.01957 1.79708 A27 0.76090 0.00228 0.00000 0.00434 0.00412 0.76503 A28 1.51957 -0.00122 0.00000 0.01858 0.01849 1.53806 A29 1.43589 -0.00103 0.00000 0.00932 0.00944 1.44534 A30 2.22227 0.00190 0.00000 0.02129 0.02118 2.24345 A31 1.49295 -0.00022 0.00000 0.01855 0.01857 1.51151 A32 2.14112 0.00099 0.00000 0.01650 0.01641 2.15753 A33 1.57927 -0.00020 0.00000 0.01924 0.01934 1.59860 A34 1.98668 -0.00100 0.00000 -0.01541 -0.01595 1.97073 A35 2.07708 0.00103 0.00000 -0.00599 -0.00656 2.07052 A36 2.07464 -0.00017 0.00000 -0.00955 -0.00999 2.06464 A37 2.06283 -0.00006 0.00000 -0.00567 -0.00595 2.05688 A38 2.10298 -0.00007 0.00000 -0.00397 -0.00453 2.09845 A39 2.06284 -0.00005 0.00000 -0.00569 -0.00597 2.05686 A40 1.77778 0.00062 0.00000 0.01930 0.01933 1.79711 A41 0.76091 0.00228 0.00000 0.00432 0.00410 0.76501 A42 2.22253 0.00189 0.00000 0.02105 0.02093 2.24346 A43 1.51956 -0.00122 0.00000 0.01855 0.01846 1.53802 A44 1.43598 -0.00103 0.00000 0.00918 0.00931 1.44529 A45 1.57957 -0.00021 0.00000 0.01896 0.01906 1.59863 A46 1.49291 -0.00021 0.00000 0.01855 0.01857 1.51148 A47 2.14122 0.00099 0.00000 0.01634 0.01625 2.15747 A48 2.07712 0.00102 0.00000 -0.00602 -0.00658 2.07054 A49 2.07438 -0.00016 0.00000 -0.00928 -0.00972 2.06466 A50 1.98670 -0.00101 0.00000 -0.01544 -0.01597 1.97073 D1 0.31572 0.00069 0.00000 0.05246 0.05230 0.36803 D2 3.10238 0.00013 0.00000 0.00324 0.00311 3.10548 D3 2.87137 0.00009 0.00000 -0.00930 -0.00908 2.86229 D4 -0.62516 -0.00047 0.00000 -0.05853 -0.05828 -0.68344 D5 -1.59182 -0.00064 0.00000 0.01297 0.01290 -1.57891 D6 1.19484 -0.00120 0.00000 -0.03625 -0.03630 1.15854 D7 -1.61177 -0.00015 0.00000 0.01146 0.01140 -1.60037 D8 1.17488 -0.00072 0.00000 -0.03777 -0.03780 1.13708 D9 -1.17074 0.00109 0.00000 0.02032 0.02034 -1.15040 D10 1.61591 0.00053 0.00000 -0.02891 -0.02886 1.58705 D11 -0.95966 0.00043 0.00000 0.01130 0.01154 -0.94812 D12 -3.10269 -0.00012 0.00000 -0.00290 -0.00277 -3.10546 D13 0.62520 0.00047 0.00000 0.05844 0.05820 0.68339 D14 -1.19498 0.00121 0.00000 0.03638 0.03642 -1.15856 D15 -1.17495 0.00072 0.00000 0.03783 0.03786 -1.13709 D16 -1.61611 -0.00052 0.00000 0.02909 0.02905 -1.58706 D17 -0.31604 -0.00068 0.00000 -0.05212 -0.05196 -0.36801 D18 -2.87134 -0.00009 0.00000 0.00922 0.00901 -2.86233 D19 1.59167 0.00064 0.00000 -0.01284 -0.01277 1.57890 D20 1.61170 0.00015 0.00000 -0.01139 -0.01134 1.60037 D21 1.17055 -0.00108 0.00000 -0.02013 -0.02014 1.15040 D22 0.95966 -0.00043 0.00000 -0.01130 -0.01154 0.94812 D23 1.59182 0.00064 0.00000 -0.01297 -0.01290 1.57891 D24 -1.19484 0.00120 0.00000 0.03625 0.03630 -1.15854 D25 1.61177 0.00015 0.00000 -0.01146 -0.01140 1.60037 D26 -1.17488 0.00072 0.00000 0.03777 0.03780 -1.13708 D27 1.17074 -0.00109 0.00000 -0.02032 -0.02034 1.15040 D28 -1.61591 -0.00053 0.00000 0.02891 0.02886 -1.58705 D29 -0.31572 -0.00069 0.00000 -0.05246 -0.05230 -0.36803 D30 -3.10238 -0.00013 0.00000 -0.00324 -0.00311 -3.10548 D31 -2.87137 -0.00009 0.00000 0.00930 0.00908 -2.86229 D32 0.62516 0.00047 0.00000 0.05853 0.05828 0.68344 D33 1.19498 -0.00121 0.00000 -0.03638 -0.03642 1.15856 D34 1.17495 -0.00072 0.00000 -0.03783 -0.03786 1.13709 D35 1.61611 0.00052 0.00000 -0.02909 -0.02905 1.58706 D36 3.10269 0.00012 0.00000 0.00290 0.00277 3.10546 D37 -0.62520 -0.00047 0.00000 -0.05844 -0.05820 -0.68339 D38 -1.59167 -0.00064 0.00000 0.01284 0.01277 -1.57890 D39 -1.61170 -0.00015 0.00000 0.01139 0.01134 -1.60037 D40 -1.17055 0.00108 0.00000 0.02013 0.02014 -1.15040 D41 0.31604 0.00068 0.00000 0.05212 0.05196 0.36801 D42 2.87134 0.00009 0.00000 -0.00922 -0.00901 2.86233 Item Value Threshold Converged? Maximum Force 0.012665 0.000450 NO RMS Force 0.003467 0.000300 NO Maximum Displacement 0.037401 0.001800 NO RMS Displacement 0.014014 0.001200 NO Predicted change in Energy=-2.361206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970087 1.215259 -0.250189 2 1 0 1.320997 2.142487 0.199613 3 1 0 0.830583 1.292742 -1.325759 4 6 0 1.428830 -0.003276 0.275380 5 1 0 1.818091 -0.004328 1.293095 6 6 0 0.964560 -1.219541 -0.250567 7 1 0 1.311228 -2.148507 0.198938 8 1 0 0.824657 -1.296054 -1.326153 9 6 0 -0.970087 -1.215259 0.250189 10 1 0 -1.320997 -2.142487 -0.199613 11 1 0 -0.830583 -1.292742 1.325759 12 6 0 -1.428830 0.003276 -0.275380 13 1 0 -1.818091 0.004328 -1.293095 14 6 0 -0.964560 1.219541 0.250567 15 1 0 -1.311228 2.148507 -0.198938 16 1 0 -0.824657 1.296054 1.326153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088674 0.000000 3 H 1.087343 1.813651 0.000000 4 C 1.404100 2.149807 2.145043 0.000000 5 H 2.142015 2.460004 3.084795 1.089618 0.000000 6 C 2.434806 3.410710 2.735974 1.404090 2.141997 7 H 3.410720 4.291005 3.794458 2.149811 2.459998 8 H 2.735972 3.794453 2.588803 2.145042 3.084789 9 C 3.149932 4.065228 3.466424 2.687814 3.213712 10 H 4.065228 5.049803 4.206935 3.516161 4.080903 11 H 3.466424 4.206935 4.058909 2.805524 2.945598 12 C 2.687814 3.516161 2.805524 2.910259 3.605921 13 H 3.213712 4.080903 2.945598 3.605921 4.462093 14 C 1.998408 2.465400 2.390126 2.687790 3.213700 15 H 2.465355 2.662233 2.566984 3.516115 4.080869 16 H 2.390081 2.566977 3.126094 2.805457 2.945539 6 7 8 9 10 6 C 0.000000 7 H 1.088674 0.000000 8 H 1.087341 1.813651 0.000000 9 C 1.998408 2.465355 2.390081 0.000000 10 H 2.465400 2.662233 2.566977 1.088674 0.000000 11 H 2.390126 2.566984 3.126094 1.087343 1.813651 12 C 2.687790 3.516115 2.805457 1.404100 2.149807 13 H 3.213700 4.080869 2.945539 2.142015 2.460004 14 C 3.149883 4.065172 3.466347 2.434806 3.410710 15 H 4.065172 5.049743 4.206853 3.410720 4.291005 16 H 3.466347 4.206853 4.058815 2.735972 3.794453 11 12 13 14 15 11 H 0.000000 12 C 2.145043 0.000000 13 H 3.084795 1.089618 0.000000 14 C 2.735974 1.404090 2.141997 0.000000 15 H 3.794458 2.149811 2.459998 1.088674 0.000000 16 H 2.588803 2.145042 3.084789 1.087341 1.813651 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970087 1.215259 -0.250189 2 1 0 1.320997 2.142487 0.199613 3 1 0 0.830583 1.292742 -1.325759 4 6 0 1.428830 -0.003276 0.275380 5 1 0 1.818091 -0.004328 1.293095 6 6 0 0.964560 -1.219541 -0.250567 7 1 0 1.311228 -2.148507 0.198938 8 1 0 0.824657 -1.296054 -1.326153 9 6 0 -0.970087 -1.215259 0.250189 10 1 0 -1.320997 -2.142487 -0.199613 11 1 0 -0.830583 -1.292742 1.325759 12 6 0 -1.428830 0.003276 -0.275380 13 1 0 -1.818091 0.004328 -1.293095 14 6 0 -0.964560 1.219541 0.250567 15 1 0 -1.311228 2.148507 -0.198938 16 1 0 -0.824657 1.296054 1.326153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5167153 4.0184020 2.4440846 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1963629394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885381 A.U. after 10 cycles Convg = 0.4729D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451668 0.000246354 0.000850769 2 1 0.000337570 0.000417840 0.000117786 3 1 0.000145207 0.000069946 -0.000493854 4 6 0.001926805 -0.000001692 -0.001133830 5 1 -0.000219664 0.000000841 0.000634320 6 6 -0.001446309 -0.000240959 0.000845845 7 1 0.000338601 -0.000417653 0.000117277 8 1 0.000145728 -0.000069309 -0.000494233 9 6 0.001451668 -0.000246354 -0.000850769 10 1 -0.000337570 -0.000417840 -0.000117786 11 1 -0.000145207 -0.000069946 0.000493854 12 6 -0.001926805 0.000001692 0.001133830 13 1 0.000219664 -0.000000841 -0.000634320 14 6 0.001446309 0.000240959 -0.000845845 15 1 -0.000338601 0.000417653 -0.000117277 16 1 -0.000145728 0.000069309 0.000494233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926805 RMS 0.000717384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822332 RMS 0.000227798 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 --- -0.01879 0.00466 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01742 0.01966 Eigenvalues --- 0.02004 0.02194 0.02230 0.02262 0.02436 Eigenvalues --- 0.04111 0.05687 0.06675 0.07341 0.07736 Eigenvalues --- 0.08714 0.08819 0.09131 0.09293 0.11263 Eigenvalues --- 0.11480 0.11974 0.13901 0.28111 0.28267 Eigenvalues --- 0.30282 0.30959 0.31400 0.32048 0.32922 Eigenvalues --- 0.35662 0.37412 0.37708 0.38026 0.42267 Eigenvalues --- 0.49321 0.51676 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R5 R14 1 -0.36174 0.36174 -0.22696 0.22696 -0.22695 R7 R17 R6 R15 R8 1 0.22695 -0.13785 0.13785 -0.13783 0.13783 RFO step: Lambda0=0.000000000D+00 Lambda=-1.65280794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523184 RMS(Int)= 0.00008425 Iteration 2 RMS(Cart)= 0.00005405 RMS(Int)= 0.00005585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005585 ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R2 2.05478 0.00042 0.00000 0.00225 0.00224 2.05702 R3 2.65336 0.00082 0.00000 0.00533 0.00533 2.65870 R4 3.77644 -0.00031 0.00000 -0.04772 -0.04773 3.72871 R5 4.65885 0.00012 0.00000 -0.03022 -0.03022 4.62863 R6 4.51660 0.00002 0.00000 -0.02499 -0.02498 4.49162 R7 4.65893 0.00012 0.00000 -0.03022 -0.03021 4.62872 R8 4.51668 0.00002 0.00000 -0.02497 -0.02496 4.49173 R9 2.05908 0.00052 0.00000 0.00188 0.00188 2.06096 R10 2.65334 0.00082 0.00000 0.00533 0.00533 2.65868 R11 2.05730 0.00040 0.00000 0.00223 0.00223 2.05952 R12 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R13 3.77644 -0.00031 0.00000 -0.04772 -0.04773 3.72871 R14 4.65893 0.00012 0.00000 -0.03022 -0.03021 4.62872 R15 4.51668 0.00002 0.00000 -0.02497 -0.02496 4.49173 R16 4.65885 0.00012 0.00000 -0.03022 -0.03022 4.62863 R17 4.51660 0.00002 0.00000 -0.02499 -0.02498 4.49162 R18 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R19 2.05478 0.00042 0.00000 0.00225 0.00224 2.05702 R20 2.65336 0.00082 0.00000 0.00533 0.00533 2.65870 R21 2.05908 0.00052 0.00000 0.00188 0.00188 2.06096 R22 2.65334 0.00082 0.00000 0.00533 0.00533 2.65868 R23 2.05730 0.00040 0.00000 0.00223 0.00223 2.05952 R24 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 A1 1.97073 -0.00008 0.00000 -0.00602 -0.00616 1.96456 A2 2.07052 0.00002 0.00000 -0.00551 -0.00561 2.06491 A3 1.53806 0.00002 0.00000 0.00588 0.00587 1.54393 A4 1.51151 0.00004 0.00000 0.00328 0.00328 1.51479 A5 2.06464 -0.00007 0.00000 -0.00484 -0.00498 2.05966 A6 1.44534 0.00000 0.00000 0.00572 0.00573 1.45106 A7 2.15753 0.00013 0.00000 0.01179 0.01178 2.16931 A8 1.79708 0.00009 0.00000 0.00992 0.00994 1.80702 A9 2.24345 0.00016 0.00000 0.01276 0.01278 2.25623 A10 1.59860 0.00006 0.00000 0.00996 0.01000 1.60860 A11 0.76503 0.00013 0.00000 0.00416 0.00414 0.76916 A12 2.05688 -0.00005 0.00000 -0.00301 -0.00311 2.05377 A13 2.09845 0.00002 0.00000 -0.00408 -0.00425 2.09420 A14 2.05686 -0.00005 0.00000 -0.00302 -0.00313 2.05374 A15 2.07054 0.00002 0.00000 -0.00551 -0.00561 2.06493 A16 2.06466 -0.00007 0.00000 -0.00480 -0.00495 2.05971 A17 1.79711 0.00009 0.00000 0.00987 0.00989 1.80700 A18 2.24346 0.00016 0.00000 0.01270 0.01273 2.25619 A19 1.59863 0.00006 0.00000 0.00991 0.00995 1.60858 A20 1.97073 -0.00008 0.00000 -0.00601 -0.00615 1.96457 A21 1.53802 0.00002 0.00000 0.00588 0.00587 1.54389 A22 1.51148 0.00004 0.00000 0.00328 0.00327 1.51476 A23 1.44529 0.00000 0.00000 0.00572 0.00572 1.45101 A24 2.15747 0.00013 0.00000 0.01178 0.01177 2.16924 A25 0.76501 0.00013 0.00000 0.00415 0.00413 0.76914 A26 1.79708 0.00009 0.00000 0.00992 0.00994 1.80702 A27 0.76503 0.00013 0.00000 0.00416 0.00414 0.76916 A28 1.53806 0.00002 0.00000 0.00588 0.00587 1.54393 A29 1.44534 0.00000 0.00000 0.00572 0.00573 1.45106 A30 2.24345 0.00016 0.00000 0.01276 0.01278 2.25623 A31 1.51151 0.00004 0.00000 0.00328 0.00328 1.51479 A32 2.15753 0.00013 0.00000 0.01179 0.01178 2.16931 A33 1.59860 0.00006 0.00000 0.00996 0.01000 1.60860 A34 1.97073 -0.00008 0.00000 -0.00602 -0.00616 1.96456 A35 2.07052 0.00002 0.00000 -0.00551 -0.00561 2.06491 A36 2.06464 -0.00007 0.00000 -0.00484 -0.00498 2.05966 A37 2.05688 -0.00005 0.00000 -0.00301 -0.00311 2.05377 A38 2.09845 0.00002 0.00000 -0.00408 -0.00425 2.09420 A39 2.05686 -0.00005 0.00000 -0.00302 -0.00313 2.05374 A40 1.79711 0.00009 0.00000 0.00987 0.00989 1.80700 A41 0.76501 0.00013 0.00000 0.00415 0.00413 0.76914 A42 2.24346 0.00016 0.00000 0.01270 0.01273 2.25619 A43 1.53802 0.00002 0.00000 0.00588 0.00587 1.54389 A44 1.44529 0.00000 0.00000 0.00572 0.00572 1.45101 A45 1.59863 0.00006 0.00000 0.00991 0.00995 1.60858 A46 1.51148 0.00004 0.00000 0.00328 0.00327 1.51476 A47 2.15747 0.00013 0.00000 0.01178 0.01177 2.16924 A48 2.07054 0.00002 0.00000 -0.00551 -0.00561 2.06493 A49 2.06466 -0.00007 0.00000 -0.00480 -0.00495 2.05971 A50 1.97073 -0.00008 0.00000 -0.00601 -0.00615 1.96457 D1 0.36803 0.00022 0.00000 0.02322 0.02318 0.39120 D2 3.10548 -0.00001 0.00000 -0.00490 -0.00492 3.10057 D3 2.86229 -0.00003 0.00000 -0.00541 -0.00538 2.85691 D4 -0.68344 -0.00025 0.00000 -0.03352 -0.03347 -0.71691 D5 -1.57891 0.00004 0.00000 0.01041 0.01041 -1.56850 D6 1.15854 -0.00018 0.00000 -0.01771 -0.01768 1.14086 D7 -1.60037 0.00003 0.00000 0.00814 0.00811 -1.59227 D8 1.13708 -0.00019 0.00000 -0.01997 -0.01999 1.11709 D9 -1.15040 0.00014 0.00000 0.01405 0.01407 -1.13633 D10 1.58705 -0.00008 0.00000 -0.01407 -0.01402 1.57303 D11 -0.94812 0.00010 0.00000 0.00431 0.00433 -0.94378 D12 -3.10546 0.00001 0.00000 0.00496 0.00498 -3.10048 D13 0.68339 0.00025 0.00000 0.03352 0.03346 0.71686 D14 -1.15856 0.00018 0.00000 0.01773 0.01771 -1.14085 D15 -1.13709 0.00020 0.00000 0.01999 0.02000 -1.11709 D16 -1.58706 0.00008 0.00000 0.01410 0.01405 -1.57300 D17 -0.36801 -0.00022 0.00000 -0.02315 -0.02311 -0.39111 D18 -2.86233 0.00003 0.00000 0.00541 0.00537 -2.85696 D19 1.57890 -0.00004 0.00000 -0.01038 -0.01038 1.56852 D20 1.60037 -0.00003 0.00000 -0.00812 -0.00809 1.59228 D21 1.15040 -0.00014 0.00000 -0.01401 -0.01404 1.13636 D22 0.94812 -0.00010 0.00000 -0.00431 -0.00433 0.94378 D23 1.57891 -0.00004 0.00000 -0.01041 -0.01041 1.56850 D24 -1.15854 0.00018 0.00000 0.01771 0.01768 -1.14086 D25 1.60037 -0.00003 0.00000 -0.00814 -0.00811 1.59227 D26 -1.13708 0.00019 0.00000 0.01997 0.01999 -1.11709 D27 1.15040 -0.00014 0.00000 -0.01405 -0.01407 1.13633 D28 -1.58705 0.00008 0.00000 0.01407 0.01402 -1.57303 D29 -0.36803 -0.00022 0.00000 -0.02322 -0.02318 -0.39120 D30 -3.10548 0.00001 0.00000 0.00490 0.00492 -3.10057 D31 -2.86229 0.00003 0.00000 0.00541 0.00538 -2.85691 D32 0.68344 0.00025 0.00000 0.03352 0.03347 0.71691 D33 1.15856 -0.00018 0.00000 -0.01773 -0.01771 1.14085 D34 1.13709 -0.00020 0.00000 -0.01999 -0.02000 1.11709 D35 1.58706 -0.00008 0.00000 -0.01410 -0.01405 1.57300 D36 3.10546 -0.00001 0.00000 -0.00496 -0.00498 3.10048 D37 -0.68339 -0.00025 0.00000 -0.03352 -0.03346 -0.71686 D38 -1.57890 0.00004 0.00000 0.01038 0.01038 -1.56852 D39 -1.60037 0.00003 0.00000 0.00812 0.00809 -1.59228 D40 -1.15040 0.00014 0.00000 0.01401 0.01404 -1.13636 D41 0.36801 0.00022 0.00000 0.02315 0.02311 0.39111 D42 2.86233 -0.00003 0.00000 -0.00541 -0.00537 2.85696 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.023245 0.001800 NO RMS Displacement 0.005229 0.001200 NO Predicted change in Energy=-8.477533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957786 1.216229 -0.247234 2 1 0 1.316541 2.142364 0.201480 3 1 0 0.828345 1.297093 -1.325008 4 6 0 1.429709 -0.003286 0.271904 5 1 0 1.814336 -0.004336 1.292445 6 6 0 0.952294 -1.220478 -0.247633 7 1 0 1.306792 -2.148383 0.200810 8 1 0 0.822423 -1.300436 -1.325419 9 6 0 -0.957786 -1.216229 0.247234 10 1 0 -1.316541 -2.142364 -0.201480 11 1 0 -0.828345 -1.297093 1.325008 12 6 0 -1.429709 0.003286 -0.271904 13 1 0 -1.814336 0.004336 -1.292445 14 6 0 -0.952294 1.220478 0.247633 15 1 0 -1.306792 2.148383 -0.200810 16 1 0 -0.822423 1.300436 1.325419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089851 0.000000 3 H 1.088527 1.811901 0.000000 4 C 1.406922 2.149786 2.145403 0.000000 5 H 2.143377 2.458928 3.084956 1.090616 0.000000 6 C 2.436714 3.412197 2.741217 1.406912 2.143352 7 H 3.412208 4.290758 3.798465 2.149792 2.458903 8 H 2.741242 3.798479 2.597536 2.145422 3.084959 9 C 3.135406 4.056453 3.461069 2.678054 3.200908 10 H 4.056453 5.045235 4.206272 3.513067 4.074968 11 H 3.461069 4.206272 4.061651 2.807450 2.942115 12 C 2.678054 3.513067 2.807450 2.910677 3.601537 13 H 3.200908 4.074968 2.942115 3.601537 4.455220 14 C 1.973149 2.449411 2.376919 2.678082 3.200944 15 H 2.449364 2.654007 2.558774 3.513058 4.074978 16 H 2.376862 2.558760 3.122469 2.807433 2.942111 6 7 8 9 10 6 C 0.000000 7 H 1.089852 0.000000 8 H 1.088523 1.811906 0.000000 9 C 1.973149 2.449364 2.376862 0.000000 10 H 2.449411 2.654007 2.558760 1.089851 0.000000 11 H 2.376919 2.558774 3.122469 1.088527 1.811901 12 C 2.678082 3.513058 2.807433 1.406922 2.149786 13 H 3.200944 4.074978 2.942111 2.143377 2.458928 14 C 3.135444 4.056463 3.461087 2.436714 3.412197 15 H 4.056463 5.045227 4.206264 3.412208 4.290758 16 H 3.461087 4.206264 4.061649 2.741242 3.798479 11 12 13 14 15 11 H 0.000000 12 C 2.145403 0.000000 13 H 3.084956 1.090616 0.000000 14 C 2.741217 1.406912 2.143352 0.000000 15 H 3.798465 2.149792 2.458903 1.089852 0.000000 16 H 2.597536 2.145422 3.084959 1.088523 1.811906 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957786 1.216229 -0.247234 2 1 0 1.316541 2.142364 0.201480 3 1 0 0.828345 1.297093 -1.325008 4 6 0 1.429709 -0.003286 0.271904 5 1 0 1.814336 -0.004336 1.292445 6 6 0 0.952294 -1.220478 -0.247633 7 1 0 1.306792 -2.148383 0.200810 8 1 0 0.822423 -1.300436 -1.325419 9 6 0 -0.957786 -1.216229 0.247234 10 1 0 -1.316541 -2.142364 -0.201480 11 1 0 -0.828345 -1.297093 1.325008 12 6 0 -1.429709 0.003286 -0.271904 13 1 0 -1.814336 0.004336 -1.292445 14 6 0 -0.952294 1.220478 0.247633 15 1 0 -1.306792 2.148383 -0.200810 16 1 0 -0.822423 1.300436 1.325419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153697 4.0599489 2.4560851 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5305188546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980848 A.U. after 9 cycles Convg = 0.7720D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211336 0.000182008 0.000074934 2 1 -0.000015297 -0.000022392 -0.000018063 3 1 0.000013410 0.000009864 0.000023422 4 6 0.000260968 0.000001310 -0.000012381 5 1 -0.000076731 0.000001097 -0.000044954 6 6 -0.000211732 -0.000181342 0.000074514 7 1 -0.000011495 0.000024642 -0.000019686 8 1 0.000016042 -0.000007774 0.000022037 9 6 0.000211336 -0.000182008 -0.000074934 10 1 0.000015297 0.000022392 0.000018063 11 1 -0.000013410 -0.000009864 -0.000023422 12 6 -0.000260968 -0.000001310 0.000012381 13 1 0.000076731 -0.000001097 0.000044954 14 6 0.000211732 0.000181342 -0.000074514 15 1 0.000011495 -0.000024642 0.000019686 16 1 -0.000016042 0.000007774 -0.000022037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260968 RMS 0.000101378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165581 RMS 0.000036382 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00401 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01742 0.01953 Eigenvalues --- 0.02003 0.02193 0.02230 0.02261 0.02435 Eigenvalues --- 0.04111 0.05685 0.06670 0.07334 0.07728 Eigenvalues --- 0.08704 0.08813 0.09125 0.09288 0.11254 Eigenvalues --- 0.11451 0.11944 0.13887 0.28106 0.28263 Eigenvalues --- 0.30280 0.30960 0.31394 0.32042 0.32917 Eigenvalues --- 0.35653 0.37403 0.37707 0.38023 0.42262 Eigenvalues --- 0.49320 0.51591 Eigenvectors required to have negative eigenvalues: R13 R4 R16 R5 R14 1 -0.36238 0.36238 -0.22684 0.22684 -0.22684 R7 R17 R6 R15 R8 1 0.22684 -0.13820 0.13820 -0.13818 0.13818 RFO step: Lambda0=0.000000000D+00 Lambda=-5.69998896D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140803 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 ClnCor: largest displacement from symmetrization is 3.66D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00001 0.00000 0.00007 0.00007 2.05959 R2 2.05702 -0.00001 0.00000 0.00012 0.00011 2.05713 R3 2.65870 0.00016 0.00000 0.00116 0.00116 2.65986 R4 3.72871 -0.00004 0.00000 -0.01142 -0.01142 3.71729 R5 4.62863 -0.00003 0.00000 -0.00852 -0.00852 4.62011 R6 4.49162 -0.00002 0.00000 -0.00682 -0.00682 4.48480 R7 4.62872 -0.00003 0.00000 -0.00853 -0.00853 4.62019 R8 4.49173 -0.00002 0.00000 -0.00684 -0.00684 4.48488 R9 2.06096 -0.00007 0.00000 -0.00013 -0.00013 2.06084 R10 2.65868 0.00017 0.00000 0.00117 0.00117 2.65985 R11 2.05952 -0.00001 0.00000 0.00007 0.00007 2.05959 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72871 -0.00004 0.00000 -0.01142 -0.01142 3.71729 R14 4.62872 -0.00003 0.00000 -0.00853 -0.00853 4.62019 R15 4.49173 -0.00002 0.00000 -0.00684 -0.00684 4.48488 R16 4.62863 -0.00003 0.00000 -0.00852 -0.00852 4.62011 R17 4.49162 -0.00002 0.00000 -0.00682 -0.00682 4.48480 R18 2.05952 -0.00001 0.00000 0.00007 0.00007 2.05959 R19 2.05702 -0.00001 0.00000 0.00012 0.00011 2.05713 R20 2.65870 0.00016 0.00000 0.00116 0.00116 2.65986 R21 2.06096 -0.00007 0.00000 -0.00013 -0.00013 2.06084 R22 2.65868 0.00017 0.00000 0.00117 0.00117 2.65985 R23 2.05952 -0.00001 0.00000 0.00007 0.00007 2.05959 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 1.96456 -0.00002 0.00000 -0.00122 -0.00122 1.96334 A2 2.06491 0.00001 0.00000 -0.00108 -0.00109 2.06382 A3 1.54393 0.00001 0.00000 0.00086 0.00086 1.54479 A4 1.51479 0.00000 0.00000 0.00012 0.00012 1.51491 A5 2.05966 -0.00001 0.00000 -0.00086 -0.00087 2.05879 A6 1.45106 0.00001 0.00000 0.00090 0.00090 1.45196 A7 2.16931 0.00001 0.00000 0.00245 0.00245 2.17176 A8 1.80702 0.00000 0.00000 0.00193 0.00193 1.80895 A9 2.25623 -0.00001 0.00000 0.00270 0.00270 2.25892 A10 1.60860 0.00001 0.00000 0.00200 0.00200 1.61060 A11 0.76916 -0.00001 0.00000 0.00108 0.00108 0.77024 A12 2.05377 -0.00002 0.00000 -0.00064 -0.00065 2.05312 A13 2.09420 0.00004 0.00000 -0.00074 -0.00074 2.09346 A14 2.05374 -0.00002 0.00000 -0.00065 -0.00065 2.05309 A15 2.06493 0.00001 0.00000 -0.00109 -0.00109 2.06384 A16 2.05971 -0.00001 0.00000 -0.00086 -0.00087 2.05884 A17 1.80700 0.00000 0.00000 0.00192 0.00192 1.80892 A18 2.25619 -0.00001 0.00000 0.00269 0.00269 2.25888 A19 1.60858 0.00001 0.00000 0.00199 0.00199 1.61057 A20 1.96457 -0.00002 0.00000 -0.00122 -0.00122 1.96335 A21 1.54389 0.00001 0.00000 0.00087 0.00087 1.54475 A22 1.51476 0.00000 0.00000 0.00012 0.00012 1.51488 A23 1.45101 0.00001 0.00000 0.00091 0.00091 1.45191 A24 2.16924 0.00001 0.00000 0.00246 0.00246 2.17170 A25 0.76914 -0.00001 0.00000 0.00109 0.00109 0.77023 A26 1.80702 0.00000 0.00000 0.00193 0.00193 1.80895 A27 0.76916 -0.00001 0.00000 0.00108 0.00108 0.77024 A28 1.54393 0.00001 0.00000 0.00086 0.00086 1.54479 A29 1.45106 0.00001 0.00000 0.00090 0.00090 1.45196 A30 2.25623 -0.00001 0.00000 0.00270 0.00270 2.25892 A31 1.51479 0.00000 0.00000 0.00012 0.00012 1.51491 A32 2.16931 0.00001 0.00000 0.00245 0.00245 2.17176 A33 1.60860 0.00001 0.00000 0.00200 0.00200 1.61060 A34 1.96456 -0.00002 0.00000 -0.00122 -0.00122 1.96334 A35 2.06491 0.00001 0.00000 -0.00108 -0.00109 2.06382 A36 2.05966 -0.00001 0.00000 -0.00086 -0.00087 2.05879 A37 2.05377 -0.00002 0.00000 -0.00064 -0.00065 2.05312 A38 2.09420 0.00004 0.00000 -0.00074 -0.00074 2.09346 A39 2.05374 -0.00002 0.00000 -0.00065 -0.00065 2.05309 A40 1.80700 0.00000 0.00000 0.00192 0.00192 1.80892 A41 0.76914 -0.00001 0.00000 0.00109 0.00109 0.77023 A42 2.25619 -0.00001 0.00000 0.00269 0.00269 2.25888 A43 1.54389 0.00001 0.00000 0.00087 0.00087 1.54475 A44 1.45101 0.00001 0.00000 0.00091 0.00091 1.45191 A45 1.60858 0.00001 0.00000 0.00199 0.00199 1.61057 A46 1.51476 0.00000 0.00000 0.00012 0.00012 1.51488 A47 2.16924 0.00001 0.00000 0.00246 0.00246 2.17170 A48 2.06493 0.00001 0.00000 -0.00109 -0.00109 2.06384 A49 2.05971 -0.00001 0.00000 -0.00086 -0.00087 2.05884 A50 1.96457 -0.00002 0.00000 -0.00122 -0.00122 1.96335 D1 0.39120 0.00003 0.00000 0.00385 0.00385 0.39505 D2 3.10057 0.00000 0.00000 -0.00139 -0.00139 3.09918 D3 2.85691 0.00000 0.00000 -0.00142 -0.00142 2.85549 D4 -0.71691 -0.00003 0.00000 -0.00667 -0.00666 -0.72358 D5 -1.56850 0.00001 0.00000 0.00176 0.00176 -1.56675 D6 1.14086 -0.00001 0.00000 -0.00348 -0.00348 1.13737 D7 -1.59227 0.00000 0.00000 0.00115 0.00115 -1.59112 D8 1.11709 -0.00003 0.00000 -0.00409 -0.00409 1.11300 D9 -1.13633 0.00002 0.00000 0.00266 0.00266 -1.13367 D10 1.57303 -0.00001 0.00000 -0.00258 -0.00258 1.57045 D11 -0.94378 0.00004 0.00000 0.00098 0.00098 -0.94280 D12 -3.10048 0.00000 0.00000 0.00139 0.00139 -3.09909 D13 0.71686 0.00003 0.00000 0.00668 0.00668 0.72353 D14 -1.14085 0.00001 0.00000 0.00349 0.00349 -1.13736 D15 -1.11709 0.00003 0.00000 0.00409 0.00409 -1.11299 D16 -1.57300 0.00001 0.00000 0.00258 0.00258 -1.57042 D17 -0.39111 -0.00003 0.00000 -0.00385 -0.00385 -0.39497 D18 -2.85696 0.00000 0.00000 0.00144 0.00144 -2.85552 D19 1.56852 -0.00001 0.00000 -0.00175 -0.00175 1.56677 D20 1.59228 0.00000 0.00000 -0.00115 -0.00114 1.59113 D21 1.13636 -0.00002 0.00000 -0.00266 -0.00266 1.13371 D22 0.94378 -0.00004 0.00000 -0.00098 -0.00098 0.94280 D23 1.56850 -0.00001 0.00000 -0.00176 -0.00176 1.56675 D24 -1.14086 0.00001 0.00000 0.00348 0.00348 -1.13737 D25 1.59227 0.00000 0.00000 -0.00115 -0.00115 1.59112 D26 -1.11709 0.00003 0.00000 0.00409 0.00409 -1.11300 D27 1.13633 -0.00002 0.00000 -0.00266 -0.00266 1.13367 D28 -1.57303 0.00001 0.00000 0.00258 0.00258 -1.57045 D29 -0.39120 -0.00003 0.00000 -0.00385 -0.00385 -0.39505 D30 -3.10057 0.00000 0.00000 0.00139 0.00139 -3.09918 D31 -2.85691 0.00000 0.00000 0.00142 0.00142 -2.85549 D32 0.71691 0.00003 0.00000 0.00667 0.00666 0.72358 D33 1.14085 -0.00001 0.00000 -0.00349 -0.00349 1.13736 D34 1.11709 -0.00003 0.00000 -0.00409 -0.00409 1.11299 D35 1.57300 -0.00001 0.00000 -0.00258 -0.00258 1.57042 D36 3.10048 0.00000 0.00000 -0.00139 -0.00139 3.09909 D37 -0.71686 -0.00003 0.00000 -0.00668 -0.00668 -0.72353 D38 -1.56852 0.00001 0.00000 0.00175 0.00175 -1.56677 D39 -1.59228 0.00000 0.00000 0.00115 0.00114 -1.59113 D40 -1.13636 0.00002 0.00000 0.00266 0.00266 -1.13371 D41 0.39111 0.00003 0.00000 0.00385 0.00385 0.39497 D42 2.85696 0.00000 0.00000 -0.00144 -0.00144 2.85552 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005577 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-2.849938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954836 1.216505 -0.246570 2 1 0 1.314807 2.142231 0.202102 3 1 0 0.827390 1.298268 -1.324575 4 6 0 1.429343 -0.003287 0.271229 5 1 0 1.813249 -0.004337 1.291967 6 6 0 0.949343 -1.220749 -0.246970 7 1 0 1.305064 -2.148247 0.201433 8 1 0 0.821476 -1.301614 -1.324990 9 6 0 -0.954836 -1.216505 0.246570 10 1 0 -1.314807 -2.142231 -0.202102 11 1 0 -0.827390 -1.298268 1.324575 12 6 0 -1.429343 0.003287 -0.271229 13 1 0 -1.813249 0.004337 -1.291967 14 6 0 -0.949343 1.220749 0.246970 15 1 0 -1.305064 2.148247 -0.201433 16 1 0 -0.821476 1.301614 1.324990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089888 0.000000 3 H 1.088588 1.811241 0.000000 4 C 1.407539 2.149686 2.145456 0.000000 5 H 2.143461 2.458456 3.084638 1.090547 0.000000 6 C 2.437260 3.412457 2.742545 1.407530 2.143436 7 H 3.412466 4.290490 3.799387 2.149690 2.458428 8 H 2.742571 3.799402 2.599888 2.145476 3.084640 9 C 3.132024 4.053933 3.459611 2.675222 3.197578 10 H 4.053933 5.043300 4.205471 3.511337 4.072785 11 H 3.459611 4.205471 4.061809 2.807019 2.940798 12 C 2.675222 3.511337 2.807019 2.909705 3.599728 13 H 3.197578 4.072785 2.940798 3.599728 4.452896 14 C 1.967103 2.444897 2.373297 2.675256 3.197619 15 H 2.444858 2.650774 2.555635 3.511337 4.072805 16 H 2.373252 2.555625 3.120731 2.807020 2.940812 6 7 8 9 10 6 C 0.000000 7 H 1.089888 0.000000 8 H 1.088585 1.811246 0.000000 9 C 1.967103 2.444858 2.373252 0.000000 10 H 2.444897 2.650774 2.555625 1.089888 0.000000 11 H 2.373297 2.555635 3.120731 1.088588 1.811241 12 C 2.675256 3.511337 2.807020 1.407539 2.149686 13 H 3.197619 4.072805 2.940812 2.143461 2.458456 14 C 3.132075 4.053956 3.459648 2.437260 3.412457 15 H 4.053956 5.043306 4.205483 3.412466 4.290490 16 H 3.459648 4.205483 4.061831 2.742571 3.799402 11 12 13 14 15 11 H 0.000000 12 C 2.145456 0.000000 13 H 3.084638 1.090547 0.000000 14 C 2.742545 1.407530 2.143436 0.000000 15 H 3.799387 2.149690 2.458428 1.089888 0.000000 16 H 2.599888 2.145476 3.084640 1.088585 1.811246 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954836 1.216505 -0.246570 2 1 0 1.314807 2.142231 0.202102 3 1 0 0.827390 1.298268 -1.324575 4 6 0 1.429343 -0.003287 0.271229 5 1 0 1.813249 -0.004337 1.291967 6 6 0 0.949343 -1.220749 -0.246970 7 1 0 1.305064 -2.148247 0.201433 8 1 0 0.821476 -1.301614 -1.324990 9 6 0 -0.954836 -1.216505 0.246570 10 1 0 -1.314807 -2.142231 -0.202102 11 1 0 -0.827390 -1.298268 1.324575 12 6 0 -1.429343 0.003287 -0.271229 13 1 0 -1.813249 0.004337 -1.291967 14 6 0 -0.949343 1.220749 0.246970 15 1 0 -1.305064 2.148247 -0.201433 16 1 0 -0.821476 1.301614 1.324990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148901 4.0716728 2.4595083 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6360066084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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=19758159. SCF Done: E(RB3LYP) = -234.556983668 A.U. after 7 cycles Convg = 0.8575D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001663 0.000030273 -0.000012596 2 1 -0.000002497 -0.000004210 -0.000000800 3 1 0.000001349 0.000001004 0.000003021 4 6 0.000012960 0.000001144 0.000035545 5 1 -0.000002240 0.000000992 -0.000010903 6 6 -0.000000106 -0.000028888 -0.000013360 7 1 0.000000692 0.000006043 -0.000002160 8 1 0.000003282 0.000001061 0.000002122 9 6 0.000001663 -0.000030273 0.000012596 10 1 0.000002497 0.000004210 0.000000800 11 1 -0.000001349 -0.000001004 -0.000003021 12 6 -0.000012960 -0.000001144 -0.000035545 13 1 0.000002240 -0.000000992 0.000010903 14 6 0.000000106 0.000028888 0.000013360 15 1 -0.000000692 -0.000006043 0.000002160 16 1 -0.000003282 -0.000001061 -0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035545 RMS 0.000012488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027408 RMS 0.000005453 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00413 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01742 0.01953 Eigenvalues --- 0.02003 0.02192 0.02230 0.02261 0.02434 Eigenvalues --- 0.04110 0.05682 0.06669 0.07333 0.07727 Eigenvalues --- 0.08701 0.08811 0.09123 0.09287 0.11251 Eigenvalues --- 0.11444 0.11937 0.13884 0.28105 0.28262 Eigenvalues --- 0.30279 0.30956 0.31392 0.32041 0.32916 Eigenvalues --- 0.35651 0.37401 0.37707 0.38018 0.42261 Eigenvalues --- 0.49320 0.51606 Eigenvectors required to have negative eigenvalues: R4 R13 R16 R5 R7 1 0.36250 -0.36250 -0.22680 0.22680 0.22680 R14 R6 R17 R8 R15 1 -0.22680 0.13828 -0.13828 0.13826 -0.13826 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.34D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65986 0.00003 0.00000 0.00004 0.00004 2.65990 R4 3.71729 0.00000 0.00000 0.00019 0.00019 3.71748 R5 4.62011 0.00000 0.00000 0.00018 0.00018 4.62029 R6 4.48480 0.00000 0.00000 0.00014 0.00014 4.48494 R7 4.62019 0.00000 0.00000 0.00018 0.00018 4.62036 R8 4.48488 0.00000 0.00000 0.00014 0.00014 4.48502 R9 2.06084 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R10 2.65985 0.00003 0.00000 0.00004 0.00004 2.65989 R11 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71729 0.00000 0.00000 0.00019 0.00019 3.71748 R14 4.62019 0.00000 0.00000 0.00018 0.00018 4.62036 R15 4.48488 0.00000 0.00000 0.00014 0.00014 4.48502 R16 4.62011 0.00000 0.00000 0.00018 0.00018 4.62029 R17 4.48480 0.00000 0.00000 0.00014 0.00014 4.48494 R18 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65986 0.00003 0.00000 0.00004 0.00004 2.65990 R21 2.06084 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R22 2.65985 0.00003 0.00000 0.00004 0.00004 2.65989 R23 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96334 0.00000 0.00000 0.00002 0.00002 1.96336 A2 2.06382 0.00000 0.00000 -0.00001 -0.00001 2.06382 A3 1.54479 0.00000 0.00000 0.00003 0.00003 1.54482 A4 1.51491 0.00000 0.00000 0.00002 0.00002 1.51493 A5 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 A6 1.45196 0.00000 0.00000 0.00000 0.00000 1.45196 A7 2.17176 0.00000 0.00000 -0.00003 -0.00003 2.17173 A8 1.80895 0.00000 0.00000 -0.00004 -0.00004 1.80891 A9 2.25892 0.00000 0.00000 -0.00006 -0.00006 2.25886 A10 1.61060 0.00000 0.00000 -0.00003 -0.00003 1.61057 A11 0.77024 0.00000 0.00000 -0.00003 -0.00003 0.77022 A12 2.05312 0.00000 0.00000 0.00001 0.00001 2.05313 A13 2.09346 0.00000 0.00000 0.00002 0.00002 2.09348 A14 2.05309 0.00000 0.00000 0.00001 0.00001 2.05310 A15 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06384 A16 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 A17 1.80892 0.00000 0.00000 -0.00004 -0.00004 1.80888 A18 2.25888 0.00000 0.00000 -0.00006 -0.00006 2.25882 A19 1.61057 0.00000 0.00000 -0.00003 -0.00003 1.61054 A20 1.96335 0.00000 0.00000 0.00002 0.00002 1.96337 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54479 A22 1.51488 0.00000 0.00000 0.00002 0.00002 1.51490 A23 1.45191 0.00000 0.00000 0.00000 0.00000 1.45191 A24 2.17170 0.00000 0.00000 -0.00003 -0.00003 2.17167 A25 0.77023 0.00000 0.00000 -0.00003 -0.00003 0.77020 A26 1.80895 0.00000 0.00000 -0.00004 -0.00004 1.80891 A27 0.77024 0.00000 0.00000 -0.00003 -0.00003 0.77022 A28 1.54479 0.00000 0.00000 0.00003 0.00003 1.54482 A29 1.45196 0.00000 0.00000 0.00000 0.00000 1.45196 A30 2.25892 0.00000 0.00000 -0.00006 -0.00006 2.25886 A31 1.51491 0.00000 0.00000 0.00002 0.00002 1.51493 A32 2.17176 0.00000 0.00000 -0.00003 -0.00003 2.17173 A33 1.61060 0.00000 0.00000 -0.00003 -0.00003 1.61057 A34 1.96334 0.00000 0.00000 0.00002 0.00002 1.96336 A35 2.06382 0.00000 0.00000 -0.00001 -0.00001 2.06382 A36 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 A37 2.05312 0.00000 0.00000 0.00001 0.00001 2.05313 A38 2.09346 0.00000 0.00000 0.00002 0.00002 2.09348 A39 2.05309 0.00000 0.00000 0.00001 0.00001 2.05310 A40 1.80892 0.00000 0.00000 -0.00004 -0.00004 1.80888 A41 0.77023 0.00000 0.00000 -0.00003 -0.00003 0.77020 A42 2.25888 0.00000 0.00000 -0.00006 -0.00006 2.25882 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54479 A44 1.45191 0.00000 0.00000 0.00000 0.00000 1.45191 A45 1.61057 0.00000 0.00000 -0.00003 -0.00003 1.61054 A46 1.51488 0.00000 0.00000 0.00002 0.00002 1.51490 A47 2.17170 0.00000 0.00000 -0.00003 -0.00003 2.17167 A48 2.06384 0.00000 0.00000 -0.00001 -0.00001 2.06384 A49 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 A50 1.96335 0.00000 0.00000 0.00002 0.00002 1.96337 D1 0.39505 0.00000 0.00000 -0.00009 -0.00009 0.39497 D2 3.09918 0.00000 0.00000 0.00004 0.00004 3.09922 D3 2.85549 0.00000 0.00000 -0.00004 -0.00004 2.85545 D4 -0.72358 0.00000 0.00000 0.00009 0.00009 -0.72348 D5 -1.56675 0.00000 0.00000 -0.00007 -0.00007 -1.56682 D6 1.13737 0.00000 0.00000 0.00006 0.00006 1.13743 D7 -1.59112 0.00000 0.00000 -0.00008 -0.00008 -1.59120 D8 1.11300 0.00000 0.00000 0.00006 0.00006 1.11306 D9 -1.13367 0.00000 0.00000 -0.00009 -0.00009 -1.13376 D10 1.57045 0.00000 0.00000 0.00004 0.00004 1.57049 D11 -0.94280 0.00000 0.00000 -0.00001 -0.00001 -0.94281 D12 -3.09909 0.00000 0.00000 -0.00004 -0.00004 -3.09914 D13 0.72353 0.00000 0.00000 -0.00009 -0.00009 0.72344 D14 -1.13736 0.00000 0.00000 -0.00006 -0.00006 -1.13742 D15 -1.11299 0.00000 0.00000 -0.00006 -0.00006 -1.11305 D16 -1.57042 0.00000 0.00000 -0.00004 -0.00004 -1.57046 D17 -0.39497 0.00000 0.00000 0.00009 0.00009 -0.39488 D18 -2.85552 0.00000 0.00000 0.00004 0.00004 -2.85548 D19 1.56677 0.00000 0.00000 0.00007 0.00007 1.56684 D20 1.59113 0.00000 0.00000 0.00008 0.00008 1.59121 D21 1.13371 0.00000 0.00000 0.00009 0.00009 1.13380 D22 0.94280 0.00000 0.00000 0.00001 0.00001 0.94281 D23 1.56675 0.00000 0.00000 0.00007 0.00007 1.56682 D24 -1.13737 0.00000 0.00000 -0.00006 -0.00006 -1.13743 D25 1.59112 0.00000 0.00000 0.00008 0.00008 1.59120 D26 -1.11300 0.00000 0.00000 -0.00006 -0.00006 -1.11306 D27 1.13367 0.00000 0.00000 0.00009 0.00009 1.13376 D28 -1.57045 0.00000 0.00000 -0.00004 -0.00004 -1.57049 D29 -0.39505 0.00000 0.00000 0.00009 0.00009 -0.39497 D30 -3.09918 0.00000 0.00000 -0.00004 -0.00004 -3.09922 D31 -2.85549 0.00000 0.00000 0.00004 0.00004 -2.85545 D32 0.72358 0.00000 0.00000 -0.00009 -0.00009 0.72348 D33 1.13736 0.00000 0.00000 0.00006 0.00006 1.13742 D34 1.11299 0.00000 0.00000 0.00006 0.00006 1.11305 D35 1.57042 0.00000 0.00000 0.00004 0.00004 1.57046 D36 3.09909 0.00000 0.00000 0.00004 0.00004 3.09914 D37 -0.72353 0.00000 0.00000 0.00009 0.00009 -0.72344 D38 -1.56677 0.00000 0.00000 -0.00007 -0.00007 -1.56684 D39 -1.59113 0.00000 0.00000 -0.00008 -0.00008 -1.59121 D40 -1.13371 0.00000 0.00000 -0.00009 -0.00009 -1.13380 D41 0.39497 0.00000 0.00000 -0.00009 -0.00009 0.39488 D42 2.85552 0.00000 0.00000 -0.00004 -0.00004 2.85548 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-4.974933D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9671 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4449 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3733 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4449 -DE/DX = 0.0 ! ! R8 R(3,14) 2.3733 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,9) 1.9671 -DE/DX = 0.0 ! ! R14 R(6,10) 2.4449 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3733 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4449 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3733 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.491 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2484 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5099 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7979 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9601 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.191 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4327 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.645 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4268 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2807 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.1317 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.635 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9462 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6334 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.2496 -DE/DX = 0.0 ! ! A16 A(4,6,8) 117.9628 -DE/DX = 0.0 ! ! A17 A(4,6,9) 103.6434 -DE/DX = 0.0 ! ! A18 A(4,6,10) 129.4245 -DE/DX = 0.0 ! ! A19 A(4,6,11) 92.279 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4917 -DE/DX = 0.0 ! ! A21 A(7,6,10) 88.5079 -DE/DX = 0.0 ! ! A22 A(7,6,11) 86.7962 -DE/DX = 0.0 ! ! A23 A(8,6,10) 83.1885 -DE/DX = 0.0 ! ! A24 A(8,6,11) 124.4293 -DE/DX = 0.0 ! ! A25 A(10,6,11) 44.1308 -DE/DX = 0.0 ! ! A26 A(6,9,12) 103.645 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.1317 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5099 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.191 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4268 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7979 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4327 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2807 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.491 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2484 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9601 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.635 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.9462 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6334 -DE/DX = 0.0 ! ! A40 A(1,14,12) 103.6434 -DE/DX = 0.0 ! ! A41 A(2,14,3) 44.1308 -DE/DX = 0.0 ! ! A42 A(2,14,12) 129.4245 -DE/DX = 0.0 ! ! A43 A(2,14,15) 88.5079 -DE/DX = 0.0 ! ! A44 A(2,14,16) 83.1885 -DE/DX = 0.0 ! ! A45 A(3,14,12) 92.279 -DE/DX = 0.0 ! ! A46 A(3,14,15) 86.7962 -DE/DX = 0.0 ! ! A47 A(3,14,16) 124.4293 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2496 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.9628 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4917 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.6349 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5697 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6074 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4578 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -89.768 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 65.1667 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -91.1645 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 63.7703 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -64.9545 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 89.9803 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) -54.0185 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.565 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 41.4554 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) -65.1659 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) -63.7699 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) -89.9786 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -22.6299 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -163.6094 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 89.7693 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) 91.1653 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) 64.9566 -DE/DX = 0.0 ! ! D22 D(4,6,9,12) 54.0185 -DE/DX = 0.0 ! ! D23 D(6,9,12,13) 89.768 -DE/DX = 0.0 ! ! D24 D(6,9,12,14) -65.1667 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 91.1645 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -63.7703 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 64.9545 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -89.9803 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -22.6349 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -177.5697 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -163.6074 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 41.4578 -DE/DX = 0.0 ! ! D33 D(9,12,14,1) 65.1659 -DE/DX = 0.0 ! ! D34 D(9,12,14,2) 63.7699 -DE/DX = 0.0 ! ! D35 D(9,12,14,3) 89.9786 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) 177.565 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) -41.4554 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) -89.7693 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) -91.1653 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -64.9566 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 22.6299 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 163.6094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954836 1.216505 -0.246570 2 1 0 1.314807 2.142231 0.202102 3 1 0 0.827390 1.298268 -1.324575 4 6 0 1.429343 -0.003287 0.271229 5 1 0 1.813249 -0.004337 1.291967 6 6 0 0.949343 -1.220749 -0.246970 7 1 0 1.305064 -2.148247 0.201433 8 1 0 0.821476 -1.301614 -1.324990 9 6 0 -0.954836 -1.216505 0.246570 10 1 0 -1.314807 -2.142231 -0.202102 11 1 0 -0.827390 -1.298268 1.324575 12 6 0 -1.429343 0.003287 -0.271229 13 1 0 -1.813249 0.004337 -1.291967 14 6 0 -0.949343 1.220749 0.246970 15 1 0 -1.305064 2.148247 -0.201433 16 1 0 -0.821476 1.301614 1.324990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089888 0.000000 3 H 1.088588 1.811241 0.000000 4 C 1.407539 2.149686 2.145456 0.000000 5 H 2.143461 2.458456 3.084638 1.090547 0.000000 6 C 2.437260 3.412457 2.742545 1.407530 2.143436 7 H 3.412466 4.290490 3.799387 2.149690 2.458428 8 H 2.742571 3.799402 2.599888 2.145476 3.084640 9 C 3.132024 4.053933 3.459611 2.675222 3.197578 10 H 4.053933 5.043300 4.205471 3.511337 4.072785 11 H 3.459611 4.205471 4.061809 2.807019 2.940798 12 C 2.675222 3.511337 2.807019 2.909705 3.599728 13 H 3.197578 4.072785 2.940798 3.599728 4.452896 14 C 1.967103 2.444897 2.373297 2.675256 3.197619 15 H 2.444858 2.650774 2.555635 3.511337 4.072805 16 H 2.373252 2.555625 3.120731 2.807020 2.940812 6 7 8 9 10 6 C 0.000000 7 H 1.089888 0.000000 8 H 1.088585 1.811246 0.000000 9 C 1.967103 2.444858 2.373252 0.000000 10 H 2.444897 2.650774 2.555625 1.089888 0.000000 11 H 2.373297 2.555635 3.120731 1.088588 1.811241 12 C 2.675256 3.511337 2.807020 1.407539 2.149686 13 H 3.197619 4.072805 2.940812 2.143461 2.458456 14 C 3.132075 4.053956 3.459648 2.437260 3.412457 15 H 4.053956 5.043306 4.205483 3.412466 4.290490 16 H 3.459648 4.205483 4.061831 2.742571 3.799402 11 12 13 14 15 11 H 0.000000 12 C 2.145456 0.000000 13 H 3.084638 1.090547 0.000000 14 C 2.742545 1.407530 2.143436 0.000000 15 H 3.799387 2.149690 2.458428 1.089888 0.000000 16 H 2.599888 2.145476 3.084640 1.088585 1.811246 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954836 1.216505 -0.246570 2 1 0 1.314807 2.142231 0.202102 3 1 0 0.827390 1.298268 -1.324575 4 6 0 1.429343 -0.003287 0.271229 5 1 0 1.813249 -0.004337 1.291967 6 6 0 0.949343 -1.220749 -0.246970 7 1 0 1.305064 -2.148247 0.201433 8 1 0 0.821476 -1.301614 -1.324990 9 6 0 -0.954836 -1.216505 0.246570 10 1 0 -1.314807 -2.142231 -0.202102 11 1 0 -0.827390 -1.298268 1.324575 12 6 0 -1.429343 0.003287 -0.271229 13 1 0 -1.813249 0.004337 -1.291967 14 6 0 -0.949343 1.220749 0.246970 15 1 0 -1.305064 2.148247 -0.201433 16 1 0 -0.821476 1.301614 1.324990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148901 4.0716728 2.4595083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80658 -0.74814 -0.69946 -0.62956 Alpha occ. eigenvalues -- -0.55620 -0.54153 -0.46975 -0.44892 -0.43223 Alpha occ. eigenvalues -- -0.40023 -0.37179 -0.36426 -0.35737 -0.34738 Alpha occ. eigenvalues -- -0.33446 -0.26423 -0.19345 Alpha virt. eigenvalues -- -0.01128 0.06366 0.10945 0.11176 0.13035 Alpha virt. eigenvalues -- 0.14656 0.15202 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30417 0.31674 Alpha virt. eigenvalues -- 0.35229 0.35277 0.50258 0.51135 0.51632 Alpha virt. eigenvalues -- 0.52409 0.57506 0.57625 0.60941 0.62533 Alpha virt. eigenvalues -- 0.63424 0.64903 0.66892 0.74345 0.74754 Alpha virt. eigenvalues -- 0.79549 0.80633 0.81024 0.83901 0.85955 Alpha virt. eigenvalues -- 0.86123 0.87829 0.90602 0.93798 0.94164 Alpha virt. eigenvalues -- 0.94230 0.96052 0.97656 1.04798 1.16472 Alpha virt. eigenvalues -- 1.18000 1.22317 1.24503 1.37539 1.39590 Alpha virt. eigenvalues -- 1.40549 1.52913 1.56377 1.58513 1.71481 Alpha virt. eigenvalues -- 1.73392 1.74579 1.80043 1.80942 1.89199 Alpha virt. eigenvalues -- 1.95318 2.01552 2.04006 2.08523 2.08582 Alpha virt. eigenvalues -- 2.09177 2.24230 2.24529 2.26432 2.27463 Alpha virt. eigenvalues -- 2.28726 2.29582 2.31013 2.47285 2.51640 Alpha virt. eigenvalues -- 2.58644 2.59407 2.76198 2.79154 2.81307 Alpha virt. eigenvalues -- 2.84699 4.14457 4.25286 4.26652 4.42193 Alpha virt. eigenvalues -- 4.42282 4.50732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092120 0.359558 0.375401 0.552830 -0.053272 -0.047622 2 H 0.359558 0.577382 -0.041722 -0.028098 -0.007271 0.005479 3 H 0.375401 -0.041722 0.575638 -0.033086 0.005619 -0.008049 4 C 0.552830 -0.028098 -0.033086 4.831818 0.377860 0.552832 5 H -0.053272 -0.007271 0.005619 0.377860 0.616931 -0.053272 6 C -0.047622 0.005479 -0.008049 0.552832 -0.053272 5.092102 7 H 0.005479 -0.000204 -0.000122 -0.028098 -0.007271 0.359558 8 H -0.008049 -0.000122 0.004808 -0.033084 0.005619 0.375402 9 C -0.021662 0.000565 -0.000150 -0.040087 -0.001122 0.148861 10 H 0.000565 -0.000002 -0.000044 0.002175 -0.000048 -0.009403 11 H -0.000150 -0.000044 0.000066 -0.007671 0.001525 -0.023440 12 C -0.040087 0.002175 -0.007671 -0.055309 -0.000548 -0.040084 13 H -0.001122 -0.000048 0.001525 -0.000548 0.000027 -0.001121 14 C 0.148861 -0.009403 -0.023440 -0.040084 -0.001121 -0.021660 15 H -0.009403 -0.000790 -0.002094 0.002175 -0.000048 0.000565 16 H -0.023442 -0.002094 0.002415 -0.007671 0.001525 -0.000150 7 8 9 10 11 12 1 C 0.005479 -0.008049 -0.021662 0.000565 -0.000150 -0.040087 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002175 3 H -0.000122 0.004808 -0.000150 -0.000044 0.000066 -0.007671 4 C -0.028098 -0.033084 -0.040087 0.002175 -0.007671 -0.055309 5 H -0.007271 0.005619 -0.001122 -0.000048 0.001525 -0.000548 6 C 0.359558 0.375402 0.148861 -0.009403 -0.023440 -0.040084 7 H 0.577381 -0.041722 -0.009403 -0.000790 -0.002094 0.002175 8 H -0.041722 0.575635 -0.023442 -0.002094 0.002415 -0.007671 9 C -0.009403 -0.023442 5.092120 0.359558 0.375401 0.552830 10 H -0.000790 -0.002094 0.359558 0.577382 -0.041722 -0.028098 11 H -0.002094 0.002415 0.375401 -0.041722 0.575638 -0.033086 12 C 0.002175 -0.007671 0.552830 -0.028098 -0.033086 4.831818 13 H -0.000048 0.001525 -0.053272 -0.007271 0.005619 0.377860 14 C 0.000565 -0.000150 -0.047622 0.005479 -0.008049 0.552832 15 H -0.000002 -0.000044 0.005479 -0.000204 -0.000122 -0.028098 16 H -0.000044 0.000066 -0.008049 -0.000122 0.004808 -0.033084 13 14 15 16 1 C -0.001122 0.148861 -0.009403 -0.023442 2 H -0.000048 -0.009403 -0.000790 -0.002094 3 H 0.001525 -0.023440 -0.002094 0.002415 4 C -0.000548 -0.040084 0.002175 -0.007671 5 H 0.000027 -0.001121 -0.000048 0.001525 6 C -0.001121 -0.021660 0.000565 -0.000150 7 H -0.000048 0.000565 -0.000002 -0.000044 8 H 0.001525 -0.000150 -0.000044 0.000066 9 C -0.053272 -0.047622 0.005479 -0.008049 10 H -0.007271 0.005479 -0.000204 -0.000122 11 H 0.005619 -0.008049 -0.000122 0.004808 12 C 0.377860 0.552832 -0.028098 -0.033084 13 H 0.616931 -0.053272 -0.007271 0.005619 14 C -0.053272 5.092102 0.359558 0.375402 15 H -0.007271 0.359558 0.577381 -0.041722 16 H 0.005619 0.375402 -0.041722 0.575635 Mulliken atomic charges: 1 1 C -0.330004 2 H 0.144637 3 H 0.150906 4 C -0.045955 5 H 0.114867 6 C -0.329997 7 H 0.144638 8 H 0.150908 9 C -0.330004 10 H 0.144637 11 H 0.150906 12 C -0.045955 13 H 0.114867 14 C -0.329997 15 H 0.144638 16 H 0.150908 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034461 4 C 0.068912 6 C -0.034450 9 C -0.034461 12 C 0.068912 14 C -0.034450 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4245 YY= -35.5129 ZZ= -36.3597 XY= 0.0154 XZ= 1.6237 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3255 YY= 2.5861 ZZ= 1.7393 XY= 0.0154 XZ= 1.6237 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.2570 YYYY= -319.8223 ZZZZ= -91.2615 XXXY= 0.1181 XXXZ= 8.9008 YYYX= 0.0331 YYYZ= -0.0380 ZZZX= 0.4162 ZZZY= -0.0204 XXYY= -111.4512 XXZZ= -72.9683 YYZZ= -70.5777 XXYZ= -0.0132 YYXZ= 2.9972 ZZXY= 0.0067 N-N= 2.306360066084D+02 E-N=-1.003407082395D+03 KE= 2.321958015625D+02 Symmetry AG KE= 1.145627312914D+02 Symmetry AU KE= 1.176330702711D+02 1|1|UNPC-CHWS-100|FTS|RB3LYP|6-31G(d)|C6H10|SL2810|07-Dec-2012|0||# op t=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,0.9548359503,1.2165053273,-0.2465695832|H,1.3148074719,2. 1422314691,0.2021023589|H,0.8273896569,1.2982677653,-1.3245753032|C,1. 4293427184,-0.0032873506,0.2712285258|H,1.8132491192,-0.0043370941,1.2 919674194|C,0.9493426712,-1.2207487112,-0.2469695603|H,1.3050641357,-2 .148247033,0.2014330241|H,0.8214757287,-1.3016136774,-1.3249897318|C,- 0.9548359503,-1.2165053273,0.2465695832|H,-1.3148074719,-2.1422314691, -0.2021023589|H,-0.8273896569,-1.2982677653,1.3245753032|C,-1.42934271 84,0.0032873506,-0.2712285258|H,-1.8132491192,0.0043370941,-1.29196741 94|C,-0.9493426712,1.2207487112,0.2469695603|H,-1.3050641357,2.1482470 33,-0.2014330241|H,-0.8214757287,1.3016136774,1.3249897318||Version=EM 64W-G09RevC.01|State=1-AG|HF=-234.5569837|RMSD=8.575e-009|RMSF=1.249e- 005|Dipole=0.,0.,0.|Quadrupole=-3.2158678,1.9227119,1.2931559,0.011441 4,1.2071746,-0.0026347|PG=CI [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 6 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 13:13:46 2012.