Entering Link 1 = C:\G09W\l1.exe PID= 4408. 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-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\boatqst2second631gd.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq 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; ------------------------ boat opt attempt 2 reopt ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.17847 1.20642 1.07022 C -0.41413 -0.00004 1.38952 C 0.17847 -1.20636 1.07091 C 0.17847 -1.20636 -1.07091 C -0.41413 -0.00004 -1.38952 C 0.17847 1.20642 -1.07022 H -0.34025 2.12399 1.27595 H -1.47577 -0.00005 1.56701 H -1.47577 -0.00005 -1.56701 H 1.24982 1.2808 -1.09624 H -0.34025 2.12399 -1.27595 H 1.24982 1.2808 1.09624 H -0.34045 -2.12393 1.2761 H 1.24979 -1.28095 1.09627 H 1.24979 -1.28095 -1.09627 H -0.34045 -2.12393 -1.2761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3627 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.859 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0441 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3879 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.464 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.336 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6576 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8859 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0147 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3529 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7123 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.336 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3529 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0147 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8859 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6576 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7123 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3627 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3879 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0441 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.859 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7026 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8318 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.873 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0402 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3354 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3366 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9586 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1316 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3597 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3597 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5087 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1316 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5087 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8183 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9761 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3014 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8867 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2712 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9936 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1451 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3478 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3478 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5071 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1451 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5071 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8183 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8867 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3014 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9936 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9761 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2712 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8318 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3366 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0402 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.873 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9586 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3354 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 0.178471 1.206420 1.070221 2 6 0 -0.414132 -0.000037 1.389517 3 6 0 0.178471 -1.206361 1.070911 4 6 0 0.178471 -1.206361 -1.070911 5 6 0 -0.414132 -0.000037 -1.389517 6 6 0 0.178471 1.206420 -1.070221 7 1 0 -0.340247 2.123986 1.275947 8 1 0 -1.475766 -0.000048 1.567008 9 1 0 -1.475766 -0.000048 -1.567008 10 1 0 1.249821 1.280803 -1.096240 11 1 0 -0.340247 2.123986 -1.275947 12 1 0 1.249821 1.280803 1.096240 13 1 0 -0.340447 -2.123927 1.276096 14 1 0 1.249786 -1.280949 1.096275 15 1 0 1.249786 -1.280949 -1.096275 16 1 0 -0.340447 -2.123927 -1.276096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381545 0.000000 3 C 2.412782 1.381270 0.000000 4 C 3.225827 2.803588 2.141823 0.000000 5 C 2.803038 2.779033 2.803588 1.381270 0.000000 6 C 2.140441 2.803038 3.225827 2.412782 1.381545 7 H 1.073926 2.128339 3.376732 4.107070 3.409051 8 H 2.106861 1.076368 2.106609 3.339208 3.141354 9 H 3.338719 3.141354 3.339208 2.106609 1.076368 10 H 2.418032 3.253964 3.468476 2.708213 2.120213 11 H 2.572061 3.409051 4.107070 3.376732 2.128339 12 H 1.074245 2.120213 2.708213 3.468476 3.253964 13 H 3.376815 2.128193 1.073920 2.572868 3.409081 14 H 2.708394 2.120224 1.074208 2.418672 3.254000 15 H 3.468202 3.254000 2.418672 1.074208 2.120224 16 H 4.106786 3.409081 2.572868 1.073920 2.128193 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338719 2.426034 0.000000 9 H 2.106861 3.726033 3.134017 0.000000 10 H 1.074245 2.977675 4.020236 3.048118 0.000000 11 H 1.073926 2.551894 3.726033 2.426034 1.808747 12 H 2.418032 1.808747 3.048118 4.020236 2.192481 13 H 4.106786 4.247913 2.425787 3.725997 4.443999 14 H 3.468202 3.762189 3.048102 4.020250 3.371898 15 H 2.708394 4.444009 4.020250 3.048102 2.561752 16 H 3.376815 4.955572 3.725997 2.425787 3.762113 11 12 13 14 15 11 H 0.000000 12 H 2.977675 0.000000 13 H 4.955572 3.762113 0.000000 14 H 4.444009 2.561752 1.808809 0.000000 15 H 3.762189 3.371898 2.977851 2.192549 0.000000 16 H 4.247913 4.443999 2.552192 2.977851 1.808809 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178471 1.206420 1.070221 2 6 0 -0.414132 -0.000037 1.389517 3 6 0 0.178471 -1.206361 1.070911 4 6 0 0.178471 -1.206361 -1.070911 5 6 0 -0.414132 -0.000037 -1.389517 6 6 0 0.178471 1.206420 -1.070221 7 1 0 -0.340247 2.123986 1.275947 8 1 0 -1.475766 -0.000048 1.567008 9 1 0 -1.475766 -0.000048 -1.567008 10 1 0 1.249821 1.280803 -1.096240 11 1 0 -0.340247 2.123986 -1.275947 12 1 0 1.249821 1.280803 1.096240 13 1 0 -0.340447 -2.123927 1.276096 14 1 0 1.249786 -1.280949 1.096275 15 1 0 1.249786 -1.280949 -1.096275 16 1 0 -0.340447 -2.123927 -1.276096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345321 3.7573886 2.3797360 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8155518382 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757589. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540465174 A.U. after 12 cycles Convg = 0.7541D-08 -V/T = 2.0087 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= 1.55D-01 2.43D-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= 4.00D-02 8.63D-02. 24 vectors produced by pass 2 Test12= 7.41D-11 3.70D-07 XBig12= 3.69D-04 2.90D-03. 24 vectors produced by pass 3 Test12= 7.41D-11 3.70D-07 XBig12= 1.03D-06 1.46D-04. 19 vectors produced by pass 4 Test12= 7.41D-11 3.70D-07 XBig12= 2.98D-09 8.82D-06. 1 vectors produced by pass 5 Test12= 7.41D-11 3.70D-07 XBig12= 6.64D-12 6.90D-07. Inverted reduced A of dimension 116 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17901 -10.17901 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80355 -0.75961 -0.69092 -0.63895 Alpha occ. eigenvalues -- -0.56781 -0.52637 -0.48257 -0.45118 -0.43956 Alpha occ. eigenvalues -- -0.39950 -0.38163 -0.37373 -0.35306 -0.34425 Alpha occ. eigenvalues -- -0.33467 -0.23442 -0.20699 Alpha virt. eigenvalues -- 0.00111 0.02197 0.09750 0.11803 0.13194 Alpha virt. eigenvalues -- 0.14515 0.14690 0.17900 0.18953 0.19801 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24201 0.26947 0.33076 Alpha virt. eigenvalues -- 0.36948 0.41461 0.48172 0.50549 0.54218 Alpha virt. eigenvalues -- 0.55706 0.55973 0.57929 0.61227 0.62059 Alpha virt. eigenvalues -- 0.64044 0.64989 0.67847 0.72204 0.74139 Alpha virt. eigenvalues -- 0.78761 0.80575 0.84675 0.86295 0.88318 Alpha virt. eigenvalues -- 0.88547 0.89235 0.90496 0.91760 0.93645 Alpha virt. eigenvalues -- 0.95253 0.96988 0.99368 1.02597 1.13105 Alpha virt. eigenvalues -- 1.15332 1.22159 1.24601 1.29322 1.42454 Alpha virt. eigenvalues -- 1.52167 1.55475 1.56362 1.63358 1.66372 Alpha virt. eigenvalues -- 1.73479 1.77663 1.82313 1.86832 1.91854 Alpha virt. eigenvalues -- 1.97195 2.03235 2.05933 2.07494 2.09977 Alpha virt. eigenvalues -- 2.10167 2.17853 2.19823 2.27081 2.27180 Alpha virt. eigenvalues -- 2.32415 2.33696 2.38895 2.52141 2.53157 Alpha virt. eigenvalues -- 2.59513 2.60984 2.77428 2.82979 2.87329 Alpha virt. eigenvalues -- 2.92594 4.14240 4.27749 4.31843 4.40358 Alpha virt. eigenvalues -- 4.43182 4.54745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096601 0.575687 -0.041893 -0.025121 -0.029055 0.108989 2 C 0.575687 4.717532 0.576239 -0.028997 -0.050026 -0.029055 3 C -0.041893 0.576239 5.096500 0.108314 -0.028997 -0.025121 4 C -0.025121 -0.028997 0.108314 5.096500 0.576239 -0.041893 5 C -0.029055 -0.050026 -0.028997 0.576239 4.717532 0.575687 6 C 0.108989 -0.029055 -0.025121 -0.041893 0.575687 5.096601 7 H 0.366585 -0.025941 0.005718 0.000256 0.000406 -0.008873 8 H -0.056220 0.380596 -0.056201 0.000435 -0.001397 0.000437 9 H 0.000437 -0.001397 0.000435 -0.056201 0.380596 -0.056220 10 H -0.014668 -0.001674 0.001409 -0.009745 -0.035267 0.372675 11 H -0.008873 0.000406 0.000256 0.005718 -0.025941 0.366585 12 H 0.372675 -0.035267 -0.009745 0.001409 -0.001674 -0.014668 13 H 0.005718 -0.025936 0.366588 -0.008811 0.000404 0.000256 14 H -0.009750 -0.035270 0.372698 -0.014614 -0.001678 0.001406 15 H 0.001406 -0.001678 -0.014614 0.372698 -0.035270 -0.009750 16 H 0.000256 0.000404 -0.008811 0.366588 -0.025936 0.005718 7 8 9 10 11 12 1 C 0.366585 -0.056220 0.000437 -0.014668 -0.008873 0.372675 2 C -0.025941 0.380596 -0.001397 -0.001674 0.000406 -0.035267 3 C 0.005718 -0.056201 0.000435 0.001409 0.000256 -0.009745 4 C 0.000256 0.000435 -0.056201 -0.009745 0.005718 0.001409 5 C 0.000406 -0.001397 0.380596 -0.035267 -0.025941 -0.001674 6 C -0.008873 0.000437 -0.056220 0.372675 0.366585 -0.014668 7 H 0.567278 -0.007514 0.000077 0.001113 -0.002163 -0.042027 8 H -0.007514 0.619660 -0.000456 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000456 0.619660 0.006183 -0.007514 -0.000072 10 H 0.001113 -0.000072 0.006183 0.574844 -0.042027 -0.005126 11 H -0.002163 0.000077 -0.007514 -0.042027 0.567278 0.001113 12 H -0.042027 0.006183 -0.000072 -0.005126 0.001113 0.574844 13 H -0.000240 -0.007524 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006184 -0.000071 -0.000225 -0.000011 0.005330 15 H -0.000011 -0.000071 0.006184 0.005330 -0.000053 -0.000225 16 H -0.000002 0.000077 -0.007524 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009750 0.001406 0.000256 2 C -0.025936 -0.035270 -0.001678 0.000404 3 C 0.366588 0.372698 -0.014614 -0.008811 4 C -0.008811 -0.014614 0.372698 0.366588 5 C 0.000404 -0.001678 -0.035270 -0.025936 6 C 0.000256 0.001406 -0.009750 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007524 0.006184 -0.000071 0.000077 9 H 0.000077 -0.000071 0.006184 -0.007524 10 H -0.000011 -0.000225 0.005330 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005330 -0.000225 -0.000011 13 H 0.567266 -0.042054 0.001107 -0.002158 14 H -0.042054 0.574819 -0.005112 0.001107 15 H 0.001107 -0.005112 0.574819 -0.042054 16 H -0.002158 0.001107 -0.042054 0.567266 Mulliken atomic charges: 1 1 C -0.342775 2 C -0.015624 3 C -0.342775 4 C -0.342775 5 C -0.015624 6 C -0.342775 7 H 0.145390 8 H 0.115806 9 H 0.115806 10 H 0.147313 11 H 0.145390 12 H 0.147313 13 H 0.145372 14 H 0.147293 15 H 0.147293 16 H 0.145372 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050072 2 C 0.100182 3 C -0.050110 4 C -0.050110 5 C 0.100182 6 C -0.050072 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.860969 2 C -0.426046 3 C -0.860668 4 C -0.860668 5 C -0.426046 6 C -0.860969 7 H 0.496116 8 H 0.400195 9 H 0.400195 10 H 0.377668 11 H 0.496116 12 H 0.377668 13 H 0.496025 14 H 0.377679 15 H 0.377679 16 H 0.496025 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012816 2 C -0.025851 3 C 0.013036 4 C 0.013036 5 C -0.025851 6 C 0.012816 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.6385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0559 Y= 0.0003 Z= 0.0000 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4702 YY= -35.5364 ZZ= -42.6495 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4152 YY= 2.3490 ZZ= -4.7642 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1648 YYY= -0.0040 ZZZ= 0.0000 XYY= -1.5981 XXY= -0.0017 XXZ= 0.0000 XZZ= -2.1690 YZZ= 0.0061 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8017 YYYY= -311.9715 ZZZZ= -413.4804 XXXY= -0.0036 XXXZ= 0.0000 YYYX= -0.0035 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7241 XXZZ= -75.5473 YYZZ= -115.8998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 2.288155518382D+02 E-N=-1.000050778703D+03 KE= 2.325250049591D+02 Symmetry A' KE= 1.161675380613D+02 Symmetry A" KE= 1.163574668978D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.730 -0.037 133.504 0.000 0.000 117.740 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 -0.001201051 0.002067401 -0.002589807 2 6 0.002345861 -0.000008868 0.009638874 3 6 -0.001237898 -0.002070965 -0.002408658 4 6 -0.001237898 -0.002070965 0.002408658 5 6 0.002345861 -0.000008868 -0.009638874 6 6 -0.001201051 0.002067401 0.002589807 7 1 -0.003784651 0.008252330 0.002889347 8 1 -0.010224053 0.000002846 0.001005722 9 1 -0.010224053 0.000002846 -0.001005722 10 1 0.008932878 0.001044263 -0.000774850 11 1 -0.003784651 0.008252330 -0.002889347 12 1 0.008932878 0.001044263 0.000774850 13 1 -0.003782335 -0.008253752 0.002894374 14 1 0.008951248 -0.001033256 0.000748900 15 1 0.008951248 -0.001033256 -0.000748900 16 1 -0.003782335 -0.008253752 -0.002894374 ------------------------------------------------------------------- Cartesian Forces: Max 0.010224053 RMS 0.004885445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012849517 RMS 0.004346013 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03696 0.00248 0.00748 0.00942 0.01300 Eigenvalues --- 0.01492 0.02536 0.02667 0.03226 0.03330 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05417 Eigenvalues --- 0.05565 0.05581 0.05660 0.05893 0.06178 Eigenvalues --- 0.07159 0.07240 0.08411 0.11009 0.11045 Eigenvalues --- 0.12235 0.13659 0.18806 0.37755 0.38005 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38876 Eigenvalues --- 0.38882 0.38888 0.39101 0.40952 0.46166 Eigenvalues --- 0.46442 0.55008 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D34 1 -0.56637 0.56536 0.12131 -0.12131 0.12114 D21 D38 D5 D33 D18 1 -0.12114 0.11913 -0.11913 0.11904 -0.11904 RFO step: Lambda0=2.651397784D-07 Lambda=-4.89385673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862589 RMS(Int)= 0.00011698 Iteration 2 RMS(Cart)= 0.00010721 RMS(Int)= 0.00003724 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003724 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.01285 0.00000 0.02210 0.02210 2.63285 R2 4.04485 0.00641 0.00000 0.09016 0.09016 4.13501 R3 2.02943 0.00943 0.00000 0.02368 0.02368 2.05310 R4 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R5 2.61022 0.01283 0.00000 0.02260 0.02260 2.63282 R6 2.03404 0.01025 0.00000 0.02641 0.02641 2.06045 R7 4.04746 0.00655 0.00000 0.08761 0.08761 4.13506 R8 2.02941 0.00943 0.00000 0.02369 0.02369 2.05310 R9 2.02996 0.00902 0.00000 0.02291 0.02291 2.05286 R10 2.61022 0.01283 0.00000 0.02260 0.02260 2.63282 R11 2.02996 0.00902 0.00000 0.02291 0.02291 2.05286 R12 2.02941 0.00943 0.00000 0.02369 0.02369 2.05310 R13 2.61074 0.01285 0.00000 0.02210 0.02210 2.63285 R14 2.03404 0.01025 0.00000 0.02641 0.02641 2.06045 R15 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R16 2.02943 0.00943 0.00000 0.02368 0.02368 2.05310 A1 1.80402 0.00060 0.00000 0.00497 0.00489 1.80891 A2 2.08824 -0.00013 0.00000 -0.00007 -0.00017 2.08808 A3 2.07448 -0.00010 0.00000 -0.00001 -0.00001 2.07447 A4 1.76355 0.00091 0.00000 0.01484 0.01483 1.77839 A5 1.59502 -0.00047 0.00000 -0.00958 -0.00955 1.58547 A6 2.00194 -0.00033 0.00000 -0.00565 -0.00561 1.99632 A7 2.12389 0.00036 0.00000 0.00715 0.00712 2.13102 A8 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A9 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A10 1.80355 0.00058 0.00000 0.00543 0.00535 1.80891 A11 2.08842 -0.00012 0.00000 -0.00025 -0.00036 2.08806 A12 2.07495 -0.00010 0.00000 -0.00046 -0.00045 2.07450 A13 1.76304 0.00093 0.00000 0.01532 0.01531 1.77835 A14 1.59441 -0.00048 0.00000 -0.00895 -0.00893 1.58548 A15 2.00211 -0.00033 0.00000 -0.00580 -0.00577 1.99633 A16 1.80355 0.00058 0.00000 0.00543 0.00535 1.80891 A17 1.59441 -0.00048 0.00000 -0.00895 -0.00893 1.58548 A18 1.76304 0.00093 0.00000 0.01532 0.01531 1.77835 A19 2.07495 -0.00010 0.00000 -0.00046 -0.00045 2.07450 A20 2.08842 -0.00012 0.00000 -0.00025 -0.00036 2.08806 A21 2.00211 -0.00033 0.00000 -0.00580 -0.00577 1.99633 A22 2.12389 0.00036 0.00000 0.00715 0.00712 2.13102 A23 2.05012 -0.00034 0.00000 -0.00511 -0.00511 2.04501 A24 2.05013 -0.00035 0.00000 -0.00512 -0.00512 2.04501 A25 1.80402 0.00060 0.00000 0.00497 0.00489 1.80891 A26 1.59502 -0.00047 0.00000 -0.00958 -0.00955 1.58547 A27 1.76355 0.00091 0.00000 0.01484 0.01483 1.77839 A28 2.07448 -0.00010 0.00000 -0.00001 -0.00001 2.07447 A29 2.08824 -0.00013 0.00000 -0.00007 -0.00017 2.08808 A30 2.00194 -0.00033 0.00000 -0.00565 -0.00561 1.99632 D1 1.13153 -0.00143 0.00000 -0.01494 -0.01495 1.11658 D2 -1.63839 -0.00038 0.00000 -0.00445 -0.00444 -1.64284 D3 3.07248 0.00006 0.00000 0.00699 0.00697 3.07945 D4 0.30256 0.00111 0.00000 0.01749 0.01748 0.32004 D5 -0.59929 -0.00121 0.00000 -0.00651 -0.00651 -0.60580 D6 2.91398 -0.00015 0.00000 0.00398 0.00400 2.91797 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00014 0.00000 0.00196 0.00198 -2.09471 D9 2.17049 0.00048 0.00000 0.00815 0.00823 2.17872 D10 -2.17049 -0.00048 0.00000 -0.00815 -0.00823 -2.17872 D11 2.01601 -0.00034 0.00000 -0.00620 -0.00626 2.00975 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 -0.00014 0.00000 -0.00196 -0.00198 2.09471 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00034 0.00000 0.00620 0.00626 -2.00975 D16 -1.13129 0.00145 0.00000 0.01471 0.01472 -1.11657 D17 -3.07136 -0.00006 0.00000 -0.00805 -0.00803 -3.07939 D18 0.59867 0.00119 0.00000 0.00716 0.00715 0.60582 D19 1.63863 0.00039 0.00000 0.00421 0.00421 1.64284 D20 -0.30144 -0.00111 0.00000 -0.01855 -0.01854 -0.31997 D21 -2.91459 0.00014 0.00000 -0.00334 -0.00336 -2.91795 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09693 -0.00015 0.00000 -0.00216 -0.00218 2.09474 D24 -2.17028 -0.00048 0.00000 -0.00832 -0.00840 -2.17868 D25 2.17028 0.00048 0.00000 0.00832 0.00840 2.17868 D26 -2.01598 0.00034 0.00000 0.00616 0.00622 -2.00976 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09693 0.00015 0.00000 0.00216 0.00218 -2.09474 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01598 -0.00034 0.00000 -0.00616 -0.00622 2.00976 D31 1.13129 -0.00145 0.00000 -0.01471 -0.01472 1.11657 D32 -1.63863 -0.00039 0.00000 -0.00421 -0.00421 -1.64284 D33 -0.59867 -0.00119 0.00000 -0.00716 -0.00715 -0.60582 D34 2.91459 -0.00014 0.00000 0.00334 0.00336 2.91795 D35 3.07136 0.00006 0.00000 0.00805 0.00803 3.07939 D36 0.30144 0.00111 0.00000 0.01855 0.01854 0.31997 D37 -1.13153 0.00143 0.00000 0.01494 0.01495 -1.11658 D38 0.59929 0.00121 0.00000 0.00651 0.00651 0.60580 D39 -3.07248 -0.00006 0.00000 -0.00699 -0.00697 -3.07945 D40 1.63839 0.00038 0.00000 0.00445 0.00444 1.64284 D41 -2.91398 0.00015 0.00000 -0.00398 -0.00400 -2.91797 D42 -0.30256 -0.00111 0.00000 -0.01749 -0.01748 -0.32004 Item Value Threshold Converged? Maximum Force 0.012850 0.000450 NO RMS Force 0.004346 0.000300 NO Maximum Displacement 0.079464 0.001800 NO RMS Displacement 0.028632 0.001200 NO Predicted change in Energy=-2.516268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176919 1.219116 1.094077 2 6 0 -0.412035 -0.000006 1.422708 3 6 0 0.176865 -1.219144 1.094091 4 6 0 0.176865 -1.219144 -1.094091 5 6 0 -0.412035 -0.000006 -1.422708 6 6 0 0.176919 1.219116 -1.094077 7 1 0 -0.344709 2.145479 1.317998 8 1 0 -1.486521 0.000016 1.608001 9 1 0 -1.486521 0.000016 -1.608001 10 1 0 1.260170 1.299297 -1.110012 11 1 0 -0.344709 2.145479 -1.317998 12 1 0 1.260170 1.299297 1.110012 13 1 0 -0.344841 -2.145471 1.317977 14 1 0 1.260107 -1.299400 1.110045 15 1 0 1.260107 -1.299400 -1.110045 16 1 0 -0.344841 -2.145471 -1.317977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.438260 1.393230 0.000000 4 C 3.276155 2.857862 2.188182 0.000000 5 C 2.857854 2.845416 2.857862 1.393230 0.000000 6 C 2.188154 2.857854 3.276155 2.438260 1.393242 7 H 1.086455 2.149094 3.412164 4.172637 3.481251 8 H 2.125407 1.090345 2.125395 3.399192 3.215543 9 H 3.399186 3.215543 3.399192 2.125395 1.090345 10 H 2.457208 3.301383 3.517693 2.741596 2.140616 11 H 2.635972 3.481251 4.172637 3.412164 2.149094 12 H 1.086332 2.140616 2.741596 3.517693 3.301383 13 H 3.412157 2.149071 1.086455 2.635969 3.481219 14 H 2.741619 2.140618 1.086329 2.457248 3.301412 15 H 3.517723 3.301412 2.457248 1.086329 2.140618 16 H 4.172611 3.481219 2.635969 1.086455 2.149071 6 7 8 9 10 6 C 0.000000 7 H 2.635972 0.000000 8 H 3.399186 2.447621 0.000000 9 H 2.125407 3.803711 3.216002 0.000000 10 H 1.086332 3.030989 4.076769 3.079032 0.000000 11 H 1.086455 2.635995 3.803711 2.447621 1.826177 12 H 2.457208 1.826177 3.079032 4.076769 2.220024 13 H 4.172611 4.290950 2.447583 3.803668 4.509725 14 H 3.517723 3.806031 3.079027 4.076790 3.417876 15 H 2.741619 4.509769 4.076790 3.079027 2.598697 16 H 3.412157 5.035933 3.803668 2.447583 3.806013 11 12 13 14 15 11 H 0.000000 12 H 3.030989 0.000000 13 H 5.035933 3.806013 0.000000 14 H 4.509769 2.598697 1.826179 0.000000 15 H 3.806031 3.417876 3.031003 2.220089 0.000000 16 H 4.290950 4.509725 2.635953 3.031003 1.826179 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177122 1.219132 1.094077 2 6 0 -0.411805 -0.000003 1.422708 3 6 0 0.177122 -1.219127 1.094091 4 6 0 0.177122 -1.219127 -1.094091 5 6 0 -0.411805 -0.000003 -1.422708 6 6 0 0.177122 1.219132 -1.094077 7 1 0 -0.344526 2.145484 1.317998 8 1 0 -1.486290 -0.000005 1.608001 9 1 0 -1.486290 -0.000005 -1.608001 10 1 0 1.260372 1.299337 -1.110012 11 1 0 -0.344526 2.145484 -1.317998 12 1 0 1.260372 1.299337 1.110012 13 1 0 -0.344563 -2.145467 1.317977 14 1 0 1.260367 -1.299360 1.110045 15 1 0 1.260367 -1.299360 -1.110045 16 1 0 -0.344563 -2.145467 -1.317977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484075 3.6066995 2.2980047 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6723724084 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059804 A.U. after 11 cycles Convg = 0.9003D-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 -0.000248556 0.000018960 0.000293965 2 6 0.000439157 0.000005389 0.000853361 3 6 -0.000251571 -0.000024176 0.000297103 4 6 -0.000251571 -0.000024176 -0.000297103 5 6 0.000439157 0.000005389 -0.000853361 6 6 -0.000248556 0.000018960 -0.000293965 7 1 -0.000107488 0.000382476 0.000254335 8 1 -0.000527704 0.000000307 -0.000036345 9 1 -0.000527704 0.000000307 0.000036345 10 1 0.000400046 0.000060596 -0.000025373 11 1 -0.000107488 0.000382476 -0.000254335 12 1 0.000400046 0.000060596 0.000025373 13 1 -0.000105840 -0.000383566 0.000255167 14 1 0.000401957 -0.000059986 0.000023230 15 1 0.000401957 -0.000059986 -0.000023230 16 1 -0.000105840 -0.000383566 -0.000255167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853361 RMS 0.000308060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000984482 RMS 0.000248682 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03696 0.00248 0.00748 0.00933 0.01300 Eigenvalues --- 0.01494 0.02536 0.02667 0.03229 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05091 0.05416 Eigenvalues --- 0.05563 0.05565 0.05660 0.05888 0.06178 Eigenvalues --- 0.07064 0.07240 0.08236 0.11008 0.11044 Eigenvalues --- 0.12235 0.13657 0.18765 0.37755 0.37871 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38827 Eigenvalues --- 0.38882 0.38888 0.38898 0.40951 0.46162 Eigenvalues --- 0.46439 0.54723 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D34 1 -0.56739 0.56655 0.12134 -0.12134 0.12117 D21 D38 D5 D33 D18 1 -0.12117 0.11919 -0.11919 0.11911 -0.11911 RFO step: Lambda0=3.775274884D-11 Lambda=-5.60145350D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517058 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 3.44D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R2 4.13501 0.00098 0.00000 0.02816 0.02816 4.16317 R3 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R4 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R5 2.63282 0.00052 0.00000 0.00021 0.00021 2.63304 R6 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R7 4.13506 0.00098 0.00000 0.02815 0.02815 4.16321 R8 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R9 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R10 2.63282 0.00052 0.00000 0.00021 0.00021 2.63304 R11 2.05286 0.00041 0.00000 0.00104 0.00104 2.05390 R12 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 R13 2.63285 0.00052 0.00000 0.00019 0.00019 2.63304 R14 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05310 0.00043 0.00000 0.00107 0.00107 2.05417 A1 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80687 A2 2.08808 -0.00003 0.00000 0.00130 0.00129 2.08937 A3 2.07447 -0.00001 0.00000 0.00117 0.00116 2.07563 A4 1.77839 0.00013 0.00000 0.00094 0.00094 1.77933 A5 1.58547 -0.00010 0.00000 -0.00474 -0.00474 1.58073 A6 1.99632 -0.00003 0.00000 0.00050 0.00050 1.99682 A7 2.13102 0.00000 0.00000 0.00261 0.00261 2.13362 A8 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A9 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A10 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80686 A11 2.08806 -0.00003 0.00000 0.00132 0.00131 2.08937 A12 2.07450 -0.00001 0.00000 0.00115 0.00114 2.07563 A13 1.77835 0.00013 0.00000 0.00097 0.00097 1.77932 A14 1.58548 -0.00010 0.00000 -0.00476 -0.00476 1.58072 A15 1.99633 -0.00003 0.00000 0.00050 0.00049 1.99683 A16 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80686 A17 1.58548 -0.00010 0.00000 -0.00476 -0.00476 1.58072 A18 1.77835 0.00013 0.00000 0.00097 0.00097 1.77932 A19 2.07450 -0.00001 0.00000 0.00115 0.00114 2.07563 A20 2.08806 -0.00003 0.00000 0.00132 0.00131 2.08937 A21 1.99633 -0.00003 0.00000 0.00050 0.00049 1.99683 A22 2.13102 0.00000 0.00000 0.00261 0.00261 2.13362 A23 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A24 2.04501 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A25 1.80891 0.00009 0.00000 -0.00205 -0.00205 1.80687 A26 1.58547 -0.00010 0.00000 -0.00474 -0.00474 1.58073 A27 1.77839 0.00013 0.00000 0.00094 0.00094 1.77933 A28 2.07447 -0.00001 0.00000 0.00117 0.00116 2.07563 A29 2.08808 -0.00003 0.00000 0.00130 0.00129 2.08937 A30 1.99632 -0.00003 0.00000 0.00050 0.00050 1.99682 D1 1.11658 -0.00019 0.00000 0.00287 0.00287 1.11944 D2 -1.64284 -0.00006 0.00000 -0.00173 -0.00173 -1.64457 D3 3.07945 0.00003 0.00000 0.00322 0.00322 3.08267 D4 0.32004 0.00016 0.00000 -0.00138 -0.00138 0.31866 D5 -0.60580 -0.00012 0.00000 0.00933 0.00934 -0.59646 D6 2.91797 0.00001 0.00000 0.00474 0.00474 2.92271 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09471 0.00003 0.00000 0.00048 0.00047 -2.09425 D9 2.17872 0.00006 0.00000 0.00099 0.00098 2.17970 D10 -2.17872 -0.00006 0.00000 -0.00099 -0.00098 -2.17970 D11 2.00975 -0.00004 0.00000 -0.00051 -0.00052 2.00924 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09471 -0.00003 0.00000 -0.00048 -0.00047 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00975 0.00004 0.00000 0.00051 0.00052 -2.00924 D16 -1.11657 0.00019 0.00000 -0.00287 -0.00287 -1.11944 D17 -3.07939 -0.00003 0.00000 -0.00327 -0.00326 -3.08265 D18 0.60582 0.00012 0.00000 -0.00937 -0.00937 0.59645 D19 1.64284 0.00006 0.00000 0.00173 0.00173 1.64457 D20 -0.31997 -0.00016 0.00000 0.00133 0.00133 -0.31864 D21 -2.91795 -0.00001 0.00000 -0.00477 -0.00477 -2.92272 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09474 -0.00003 0.00000 -0.00050 -0.00050 2.09425 D24 -2.17868 -0.00007 0.00000 -0.00102 -0.00102 -2.17970 D25 2.17868 0.00007 0.00000 0.00102 0.00102 2.17970 D26 -2.00976 0.00004 0.00000 0.00052 0.00052 -2.00924 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09474 0.00003 0.00000 0.00050 0.00050 -2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00976 -0.00004 0.00000 -0.00052 -0.00052 2.00924 D31 1.11657 -0.00019 0.00000 0.00287 0.00287 1.11944 D32 -1.64284 -0.00006 0.00000 -0.00173 -0.00173 -1.64457 D33 -0.60582 -0.00012 0.00000 0.00937 0.00937 -0.59645 D34 2.91795 0.00001 0.00000 0.00477 0.00477 2.92272 D35 3.07939 0.00003 0.00000 0.00327 0.00326 3.08265 D36 0.31997 0.00016 0.00000 -0.00133 -0.00133 0.31864 D37 -1.11658 0.00019 0.00000 -0.00287 -0.00287 -1.11944 D38 0.60580 0.00012 0.00000 -0.00933 -0.00934 0.59646 D39 -3.07945 -0.00003 0.00000 -0.00322 -0.00322 -3.08267 D40 1.64284 0.00006 0.00000 0.00173 0.00173 1.64457 D41 -2.91797 -0.00001 0.00000 -0.00474 -0.00474 -2.92271 D42 -0.32004 -0.00016 0.00000 0.00138 0.00138 -0.31866 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016240 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-2.807117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176717 1.220085 1.101527 2 6 0 -0.412009 -0.000001 1.427407 3 6 0 0.176653 -1.220121 1.101539 4 6 0 0.176653 -1.220121 -1.101539 5 6 0 -0.412009 -0.000001 -1.427407 6 6 0 0.176717 1.220085 -1.101527 7 1 0 -0.344595 2.147019 1.326564 8 1 0 -1.487182 0.000028 1.613410 9 1 0 -1.487182 0.000028 -1.613410 10 1 0 1.260577 1.300302 -1.112321 11 1 0 -0.344595 2.147019 -1.326564 12 1 0 1.260577 1.300302 1.112321 13 1 0 -0.344713 -2.147026 1.326570 14 1 0 1.260509 -1.300398 1.112327 15 1 0 1.260509 -1.300398 -1.112327 16 1 0 -0.344713 -2.147026 -1.326570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.440205 1.393343 0.000000 4 C 3.287568 2.868934 2.203078 0.000000 5 C 2.868923 2.854814 2.868934 1.393343 0.000000 6 C 2.203055 2.868923 3.287568 2.440205 1.393343 7 H 1.087021 2.150444 3.414669 4.183900 3.492649 8 H 2.125823 1.091143 2.125822 3.409993 3.225300 9 H 3.409983 3.225300 3.409993 2.125822 1.091143 10 H 2.466235 3.307349 3.525422 2.743636 2.141872 11 H 2.650774 3.492649 4.183900 3.414669 2.150444 12 H 1.086879 2.141872 2.743636 3.525422 3.307349 13 H 3.414669 2.150445 1.087021 2.650791 3.492654 14 H 2.743639 2.141874 1.086879 2.466250 3.307355 15 H 3.525420 3.307355 2.466250 1.086879 2.141874 16 H 4.183896 3.492654 2.650791 1.087021 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650774 0.000000 8 H 3.409983 2.448951 0.000000 9 H 2.125823 3.815564 3.226819 0.000000 10 H 1.086879 3.040012 4.082953 3.080907 0.000000 11 H 1.087021 2.653129 3.815564 2.448951 1.827405 12 H 2.466235 1.827405 3.080907 4.082953 2.224643 13 H 4.183896 4.294045 2.448949 3.815568 4.517657 14 H 3.525420 3.808798 3.080909 4.082959 3.422382 15 H 2.743639 4.517658 4.082959 3.080909 2.600700 16 H 3.414669 5.047569 3.815568 2.448949 3.808797 11 12 13 14 15 11 H 0.000000 12 H 3.040012 0.000000 13 H 5.047569 3.808797 0.000000 14 H 4.517658 2.600700 1.827408 0.000000 15 H 3.808798 3.422382 3.040022 2.224653 0.000000 16 H 4.294045 4.517657 2.653141 3.040022 1.827408 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689617 1.021962 1.101527 2 6 0 -0.370790 0.178905 1.427407 3 6 0 -0.370790 -1.175795 1.101539 4 6 0 -0.370790 -1.175795 -1.101539 5 6 0 -0.370790 0.178905 -1.427407 6 6 0 0.689617 1.021962 -1.101527 7 1 0 0.622879 2.083338 1.326564 8 1 0 -1.339138 0.646130 1.613410 9 1 0 -1.339138 0.646130 -1.613410 10 1 0 1.700660 0.623237 -1.112321 11 1 0 0.622879 2.083338 -1.326564 12 1 0 1.700660 0.623237 1.112321 13 1 0 -1.243132 -1.784068 1.326570 14 1 0 0.570508 -1.719069 1.112327 15 1 0 0.570508 -1.719069 -1.112327 16 1 0 -1.243132 -1.784068 -1.326570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423577 3.5746269 2.2834187 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2302681339 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 (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543078627 A.U. after 11 cycles Convg = 0.5296D-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 -0.000001223 0.000012757 0.000071772 2 6 -0.000042031 0.000030067 0.000266335 3 6 0.000012789 -0.000013543 -0.000068552 4 6 0.000012789 -0.000013543 0.000068552 5 6 -0.000042031 0.000030067 -0.000266335 6 6 -0.000001223 0.000012757 -0.000071772 7 1 0.000012264 -0.000017483 0.000020480 8 1 0.000008310 -0.000017685 -0.000051382 9 1 0.000008310 -0.000017685 0.000051382 10 1 -0.000006092 -0.000009331 0.000024033 11 1 0.000012264 -0.000017483 -0.000020480 12 1 -0.000006092 -0.000009331 -0.000024033 13 1 0.000020220 0.000013988 0.000026520 14 1 -0.000004238 0.000001228 0.000026568 15 1 -0.000004238 0.000001228 -0.000026568 16 1 0.000020220 0.000013988 -0.000026520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266335 RMS 0.000061441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167923 RMS 0.000034431 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.03714 0.00248 0.00748 0.01019 0.01300 Eigenvalues --- 0.01477 0.02536 0.02666 0.03218 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05090 0.05416 Eigenvalues --- 0.05515 0.05565 0.05660 0.05864 0.06177 Eigenvalues --- 0.06918 0.07239 0.08069 0.11008 0.11044 Eigenvalues --- 0.12234 0.13657 0.18592 0.37754 0.37879 Eigenvalues --- 0.38209 0.38333 0.38589 0.38817 0.38834 Eigenvalues --- 0.38882 0.38888 0.38904 0.40951 0.46160 Eigenvalues --- 0.46438 0.54721 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D5 D41 1 -0.58246 0.55073 0.12521 -0.12521 0.12513 D6 D34 D21 D33 D18 1 -0.12513 0.11825 -0.11825 0.11394 -0.11394 RFO step: Lambda0=1.500651477D-07 Lambda=-1.13428753D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065813 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00002 0.00000 0.00028 0.00028 2.63331 R2 4.16317 0.00017 0.00000 0.00126 0.00126 4.16443 R3 2.05417 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R4 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R5 2.63304 0.00004 0.00000 -0.00011 -0.00011 2.63292 R6 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R7 4.16321 0.00010 0.00000 0.00390 0.00390 4.16712 R8 2.05417 -0.00001 0.00000 -0.00003 -0.00003 2.05414 R9 2.05390 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R10 2.63304 0.00004 0.00000 -0.00011 -0.00011 2.63292 R11 2.05390 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R12 2.05417 -0.00001 0.00000 -0.00003 -0.00003 2.05414 R13 2.63304 0.00002 0.00000 0.00028 0.00028 2.63331 R14 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R15 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R16 2.05417 -0.00002 0.00000 -0.00004 -0.00004 2.05414 A1 1.80687 0.00004 0.00000 0.00042 0.00042 1.80729 A2 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A3 2.07563 0.00000 0.00000 -0.00029 -0.00029 2.07534 A4 1.77933 0.00001 0.00000 0.00034 0.00034 1.77967 A5 1.58073 -0.00004 0.00000 -0.00047 -0.00047 1.58026 A6 1.99682 0.00001 0.00000 0.00002 0.00002 1.99685 A7 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13322 A8 2.04450 0.00005 0.00000 0.00019 0.00019 2.04469 A9 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A10 1.80686 0.00005 0.00000 -0.00006 -0.00006 1.80680 A11 2.08937 -0.00002 0.00000 0.00015 0.00015 2.08952 A12 2.07563 -0.00001 0.00000 0.00006 0.00006 2.07569 A13 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A14 1.58072 -0.00001 0.00000 -0.00055 -0.00055 1.58018 A15 1.99683 0.00000 0.00000 0.00004 0.00004 1.99686 A16 1.80686 0.00005 0.00000 -0.00006 -0.00006 1.80680 A17 1.58072 -0.00001 0.00000 -0.00055 -0.00055 1.58018 A18 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A19 2.07563 -0.00001 0.00000 0.00006 0.00006 2.07569 A20 2.08937 -0.00002 0.00000 0.00015 0.00015 2.08952 A21 1.99683 0.00000 0.00000 0.00004 0.00004 1.99686 A22 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13322 A23 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A24 2.04450 0.00005 0.00000 0.00019 0.00019 2.04469 A25 1.80687 0.00004 0.00000 0.00042 0.00042 1.80729 A26 1.58073 -0.00004 0.00000 -0.00047 -0.00047 1.58026 A27 1.77933 0.00001 0.00000 0.00034 0.00034 1.77967 A28 2.07563 0.00000 0.00000 -0.00029 -0.00029 2.07534 A29 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A30 1.99682 0.00001 0.00000 0.00002 0.00002 1.99685 D1 1.11944 -0.00004 0.00000 -0.00003 -0.00003 1.11941 D2 -1.64457 0.00000 0.00000 0.00071 0.00071 -1.64386 D3 3.08267 0.00000 0.00000 0.00073 0.00073 3.08340 D4 0.31866 0.00004 0.00000 0.00147 0.00147 0.32013 D5 -0.59646 -0.00002 0.00000 0.00037 0.00037 -0.59610 D6 2.92271 0.00003 0.00000 0.00110 0.00110 2.92382 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00001 0.00000 0.00037 0.00037 -2.09388 D9 2.17970 0.00001 0.00000 0.00042 0.00042 2.18012 D10 -2.17970 -0.00001 0.00000 -0.00042 -0.00042 -2.18012 D11 2.00924 0.00000 0.00000 -0.00005 -0.00005 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09425 -0.00001 0.00000 -0.00037 -0.00037 2.09388 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00924 0.00000 0.00000 0.00005 0.00005 -2.00919 D16 -1.11944 0.00003 0.00000 0.00027 0.00027 -1.11917 D17 -3.08265 0.00000 0.00000 0.00012 0.00012 -3.08254 D18 0.59645 0.00005 0.00000 -0.00039 -0.00039 0.59606 D19 1.64457 0.00000 0.00000 -0.00042 -0.00042 1.64415 D20 -0.31864 -0.00004 0.00000 -0.00058 -0.00058 -0.31922 D21 -2.92272 0.00001 0.00000 -0.00109 -0.00109 -2.92381 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09425 -0.00001 0.00000 -0.00010 -0.00010 2.09414 D24 -2.17970 -0.00001 0.00000 -0.00019 -0.00019 -2.17989 D25 2.17970 0.00001 0.00000 0.00019 0.00019 2.17989 D26 -2.00924 0.00000 0.00000 0.00008 0.00008 -2.00916 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09425 0.00001 0.00000 0.00010 0.00010 -2.09414 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00924 0.00000 0.00000 -0.00008 -0.00008 2.00916 D31 1.11944 -0.00003 0.00000 -0.00027 -0.00027 1.11917 D32 -1.64457 0.00000 0.00000 0.00042 0.00042 -1.64415 D33 -0.59645 -0.00005 0.00000 0.00039 0.00039 -0.59606 D34 2.92272 -0.00001 0.00000 0.00109 0.00109 2.92381 D35 3.08265 0.00000 0.00000 -0.00012 -0.00012 3.08254 D36 0.31864 0.00004 0.00000 0.00058 0.00058 0.31922 D37 -1.11944 0.00004 0.00000 0.00003 0.00003 -1.11941 D38 0.59646 0.00002 0.00000 -0.00037 -0.00037 0.59610 D39 -3.08267 0.00000 0.00000 -0.00073 -0.00073 -3.08340 D40 1.64457 0.00000 0.00000 -0.00071 -0.00071 1.64386 D41 -2.92271 -0.00003 0.00000 -0.00110 -0.00110 -2.92382 D42 -0.31866 -0.00004 0.00000 -0.00147 -0.00147 -0.32013 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-4.921115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176609 1.220034 1.101862 2 6 0 -0.412247 0.000006 1.428347 3 6 0 0.176620 -1.219971 1.102572 4 6 0 0.176620 -1.219971 -1.102572 5 6 0 -0.412247 0.000006 -1.428347 6 6 0 0.176609 1.220034 -1.101862 7 1 0 -0.344172 2.147158 1.327256 8 1 0 -1.487473 -0.000103 1.613915 9 1 0 -1.487473 -0.000103 -1.613915 10 1 0 1.260507 1.299738 -1.112146 11 1 0 -0.344172 2.147158 -1.327256 12 1 0 1.260507 1.299738 1.112146 13 1 0 -0.344385 -2.147037 1.327704 14 1 0 1.260497 -1.299938 1.112765 15 1 0 1.260497 -1.299938 -1.112765 16 1 0 -0.344385 -2.147037 -1.327704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393489 0.000000 3 C 2.440005 1.393283 0.000000 4 C 3.288335 2.870654 2.205143 0.000000 5 C 2.870048 2.856694 2.870654 1.393283 0.000000 6 C 2.203723 2.870048 3.288335 2.440005 1.393489 7 H 1.087002 2.150608 3.414566 4.184834 3.494029 8 H 2.126053 1.091121 2.125736 3.411243 3.226681 9 H 3.410769 3.226681 3.411243 2.125736 1.091121 10 H 2.466377 3.307796 3.525439 2.742962 2.141821 11 H 2.651675 3.494029 4.184834 3.414566 2.150608 12 H 1.086874 2.141821 2.742962 3.525439 3.307796 13 H 3.414616 2.150471 1.087006 2.652760 3.494311 14 H 2.743208 2.141850 1.086871 2.467570 3.308350 15 H 3.525570 3.308350 2.467570 1.086871 2.141850 16 H 4.184661 3.494311 2.652760 1.087006 2.150471 6 7 8 9 10 6 C 0.000000 7 H 2.651675 0.000000 8 H 3.410769 2.449498 0.000000 9 H 2.126053 3.816851 3.227830 0.000000 10 H 1.086874 3.040361 4.083184 3.081032 0.000000 11 H 1.087002 2.654511 3.816851 2.449498 1.827399 12 H 2.466377 1.827399 3.081032 4.083184 2.224291 13 H 4.184661 4.294194 2.449059 3.816948 4.517611 14 H 3.525570 3.808338 3.080919 4.083588 3.421775 15 H 2.743208 4.517868 4.083588 3.080919 2.599677 16 H 3.414616 5.048655 3.816948 2.449059 3.808202 11 12 13 14 15 11 H 0.000000 12 H 3.040361 0.000000 13 H 5.048655 3.808202 0.000000 14 H 4.517868 2.599677 1.827409 0.000000 15 H 3.808338 3.421775 3.041235 2.225530 0.000000 16 H 4.294194 4.517611 2.655408 3.041235 1.827409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177012 1.220023 1.101862 2 6 0 -0.411850 -0.000002 1.428347 3 6 0 0.177012 -1.219982 1.102572 4 6 0 0.177012 -1.219982 -1.102572 5 6 0 -0.411850 -0.000002 -1.428347 6 6 0 0.177012 1.220023 -1.101862 7 1 0 -0.343765 2.147149 1.327256 8 1 0 -1.487075 -0.000106 1.613915 9 1 0 -1.487075 -0.000106 -1.613915 10 1 0 1.260911 1.299723 -1.112146 11 1 0 -0.343765 2.147149 -1.327256 12 1 0 1.260911 1.299723 1.112146 13 1 0 -0.343998 -2.147045 1.327704 14 1 0 1.260888 -1.299954 1.112765 15 1 0 1.260888 -1.299954 -1.112765 16 1 0 -0.343998 -2.147045 -1.327704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428332 3.5707224 2.2820254 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1900134862 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092634 A.U. after 11 cycles Convg = 0.5318D-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 -0.000015957 -0.000020893 0.000013929 2 6 0.000061937 -0.000037780 -0.000133352 3 6 -0.000027820 0.000025609 0.000163095 4 6 -0.000027820 0.000025609 -0.000163095 5 6 0.000061937 -0.000037780 0.000133352 6 6 -0.000015957 -0.000020893 -0.000013929 7 1 -0.000002107 -0.000006185 0.000004139 8 1 0.000007617 0.000016176 0.000047152 9 1 0.000007617 0.000016176 -0.000047152 10 1 -0.000012593 0.000010104 -0.000039852 11 1 -0.000002107 -0.000006185 -0.000004139 12 1 -0.000012593 0.000010104 0.000039852 13 1 -0.000001398 0.000009086 0.000001537 14 1 -0.000009679 0.000003882 -0.000011160 15 1 -0.000009679 0.000003882 0.000011160 16 1 -0.000001398 0.000009086 -0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163095 RMS 0.000048620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102299 RMS 0.000021577 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.04941 -0.00039 0.00248 0.00748 0.01300 Eigenvalues --- 0.02115 0.02536 0.02948 0.03277 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05111 0.05279 Eigenvalues --- 0.05416 0.05565 0.05660 0.06164 0.06262 Eigenvalues --- 0.06451 0.07244 0.07816 0.11008 0.11044 Eigenvalues --- 0.12269 0.13657 0.19431 0.37754 0.37863 Eigenvalues --- 0.38209 0.38333 0.38589 0.38810 0.38817 Eigenvalues --- 0.38882 0.38888 0.38895 0.40951 0.46160 Eigenvalues --- 0.46438 0.54682 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D21 1 0.70071 -0.39453 -0.15581 0.15581 -0.14030 D34 D39 D3 A17 A14 1 0.14030 -0.11858 0.11858 -0.11587 -0.11587 RFO step: Lambda0=2.169729312D-07 Lambda=-4.02543627D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.02539415 RMS(Int)= 0.00473082 Iteration 2 RMS(Cart)= 0.00661953 RMS(Int)= 0.00041585 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00041582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041582 ClnCor: largest displacement from symmetrization is 1.44D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 -0.00004 0.00000 -0.01862 -0.01863 2.61469 R2 4.16443 0.00002 0.00000 0.24375 0.24370 4.40814 R3 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05245 R4 2.05389 -0.00001 0.00000 -0.00175 -0.00175 2.05215 R5 2.63292 -0.00006 0.00000 -0.00153 -0.00152 2.63140 R6 2.06192 0.00000 0.00000 0.00043 0.00043 2.06235 R7 4.16712 0.00010 0.00000 0.13959 0.13963 4.30675 R8 2.05414 -0.00001 0.00000 -0.00170 -0.00170 2.05244 R9 2.05389 -0.00001 0.00000 -0.00137 -0.00137 2.05252 R10 2.63292 -0.00006 0.00000 -0.00153 -0.00152 2.63140 R11 2.05389 -0.00001 0.00000 -0.00137 -0.00137 2.05252 R12 2.05414 -0.00001 0.00000 -0.00170 -0.00170 2.05244 R13 2.63331 -0.00004 0.00000 -0.01862 -0.01863 2.61469 R14 2.06192 0.00000 0.00000 0.00043 0.00043 2.06235 R15 2.05389 -0.00001 0.00000 -0.00175 -0.00175 2.05215 R16 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05245 A1 1.80729 -0.00001 0.00000 -0.03716 -0.03688 1.77041 A2 2.08945 -0.00001 0.00000 0.01348 0.01256 2.10201 A3 2.07534 0.00000 0.00000 0.01561 0.01385 2.08919 A4 1.77967 0.00001 0.00000 -0.00449 -0.00439 1.77528 A5 1.58026 0.00002 0.00000 -0.03764 -0.03739 1.54287 A6 1.99685 0.00000 0.00000 0.01198 0.01108 2.00792 A7 2.13322 0.00006 0.00000 0.02356 0.02307 2.15628 A8 2.04469 -0.00004 0.00000 -0.00323 -0.00392 2.04077 A9 2.04448 -0.00001 0.00000 -0.00009 -0.00072 2.04376 A10 1.80680 -0.00002 0.00000 -0.01838 -0.01799 1.78881 A11 2.08952 0.00000 0.00000 0.00600 0.00569 2.09521 A12 2.07569 0.00000 0.00000 0.00602 0.00552 2.08121 A13 1.77942 0.00002 0.00000 -0.00259 -0.00268 1.77674 A14 1.58018 0.00000 0.00000 -0.02097 -0.02108 1.55909 A15 1.99686 0.00000 0.00000 0.00973 0.00950 2.00636 A16 1.80680 -0.00002 0.00000 -0.01838 -0.01799 1.78881 A17 1.58018 0.00000 0.00000 -0.02097 -0.02108 1.55909 A18 1.77942 0.00002 0.00000 -0.00259 -0.00268 1.77674 A19 2.07569 0.00000 0.00000 0.00602 0.00552 2.08121 A20 2.08952 0.00000 0.00000 0.00600 0.00569 2.09521 A21 1.99686 0.00000 0.00000 0.00973 0.00950 2.00636 A22 2.13322 0.00006 0.00000 0.02356 0.02307 2.15628 A23 2.04448 -0.00001 0.00000 -0.00009 -0.00072 2.04376 A24 2.04469 -0.00004 0.00000 -0.00323 -0.00392 2.04077 A25 1.80729 -0.00001 0.00000 -0.03716 -0.03688 1.77041 A26 1.58026 0.00002 0.00000 -0.03764 -0.03739 1.54287 A27 1.77967 0.00001 0.00000 -0.00449 -0.00439 1.77528 A28 2.07534 0.00000 0.00000 0.01561 0.01385 2.08919 A29 2.08945 -0.00001 0.00000 0.01348 0.01256 2.10201 A30 1.99685 0.00000 0.00000 0.01198 0.01108 2.00792 D1 1.11941 0.00001 0.00000 0.04101 0.04106 1.16047 D2 -1.64386 -0.00002 0.00000 -0.01907 -0.01907 -1.66293 D3 3.08340 0.00001 0.00000 0.01541 0.01522 3.09862 D4 0.32013 -0.00001 0.00000 -0.04466 -0.04492 0.27522 D5 -0.59610 -0.00001 0.00000 0.10268 0.10307 -0.49303 D6 2.92382 -0.00004 0.00000 0.04260 0.04294 2.96676 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09388 0.00000 0.00000 0.00002 -0.00060 -2.09448 D9 2.18012 -0.00001 0.00000 -0.00283 -0.00307 2.17705 D10 -2.18012 0.00001 0.00000 0.00283 0.00307 -2.17705 D11 2.00919 0.00000 0.00000 0.00285 0.00247 2.01166 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09388 0.00000 0.00000 -0.00002 0.00060 2.09448 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00000 0.00000 -0.00285 -0.00247 -2.01166 D16 -1.11917 0.00000 0.00000 -0.05033 -0.05038 -1.16955 D17 -3.08254 0.00000 0.00000 -0.03688 -0.03694 -3.11948 D18 0.59606 -0.00002 0.00000 -0.08419 -0.08429 0.51177 D19 1.64415 0.00002 0.00000 0.00910 0.00920 1.65335 D20 -0.31922 0.00001 0.00000 0.02255 0.02265 -0.29657 D21 -2.92381 0.00000 0.00000 -0.02476 -0.02471 -2.94851 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09414 0.00000 0.00000 -0.00243 -0.00226 2.09188 D24 -2.17989 0.00000 0.00000 0.00229 0.00234 -2.17755 D25 2.17989 0.00000 0.00000 -0.00229 -0.00234 2.17755 D26 -2.00916 0.00000 0.00000 -0.00472 -0.00460 -2.01376 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09414 0.00000 0.00000 0.00243 0.00226 -2.09188 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00916 0.00000 0.00000 0.00472 0.00460 2.01376 D31 1.11917 0.00000 0.00000 0.05033 0.05038 1.16955 D32 -1.64415 -0.00002 0.00000 -0.00910 -0.00920 -1.65335 D33 -0.59606 0.00002 0.00000 0.08419 0.08429 -0.51177 D34 2.92381 0.00000 0.00000 0.02476 0.02471 2.94851 D35 3.08254 0.00000 0.00000 0.03688 0.03694 3.11948 D36 0.31922 -0.00001 0.00000 -0.02255 -0.02265 0.29657 D37 -1.11941 -0.00001 0.00000 -0.04101 -0.04106 -1.16047 D38 0.59610 0.00001 0.00000 -0.10268 -0.10307 0.49303 D39 -3.08340 -0.00001 0.00000 -0.01541 -0.01522 -3.09862 D40 1.64386 0.00002 0.00000 0.01907 0.01907 1.66293 D41 -2.92382 0.00004 0.00000 -0.04260 -0.04294 -2.96676 D42 -0.32013 0.00001 0.00000 0.04466 0.04492 -0.27522 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.121852 0.001800 NO RMS Displacement 0.030352 0.001200 NO Predicted change in Energy=-5.401480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177611 1.222019 1.166343 2 6 0 -0.412254 0.000862 1.440700 3 6 0 0.178050 -1.223812 1.139517 4 6 0 0.178050 -1.223812 -1.139517 5 6 0 -0.412254 0.000862 -1.440700 6 6 0 0.177611 1.222019 -1.166343 7 1 0 -0.345782 2.147791 1.386886 8 1 0 -1.487680 0.002074 1.626448 9 1 0 -1.487680 0.002074 -1.626448 10 1 0 1.260190 1.301945 -1.136021 11 1 0 -0.345782 2.147791 -1.386886 12 1 0 1.260190 1.301945 1.136021 13 1 0 -0.345492 -2.149124 1.361618 14 1 0 1.261315 -1.301869 1.126804 15 1 0 1.261315 -1.301869 -1.126804 16 1 0 -0.345492 -2.149124 -1.361618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383632 0.000000 3 C 2.445978 1.392479 0.000000 4 C 3.361410 2.916471 2.279034 0.000000 5 C 2.938679 2.881399 2.916471 1.392479 0.000000 6 C 2.332685 2.938679 3.361410 2.445978 1.383632 7 H 1.086109 2.148632 3.421009 4.245565 3.550910 8 H 2.114984 1.091350 2.124748 3.453696 3.250221 9 H 3.472916 3.250221 3.453696 2.124748 1.091350 10 H 2.545436 3.336072 3.567709 2.747815 2.140728 11 H 2.765858 3.550910 4.245565 3.421009 2.148632 12 H 1.085949 2.140728 2.747815 3.567709 3.336072 13 H 3.417071 2.152475 1.086106 2.717714 3.532687 14 H 2.746996 2.143938 1.086148 2.513119 3.330167 15 H 3.578120 3.330167 2.513119 1.086148 2.143938 16 H 4.246036 3.532687 2.717714 1.086106 2.152475 6 7 8 9 10 6 C 0.000000 7 H 2.765858 0.000000 8 H 3.472916 2.442422 0.000000 9 H 2.114984 3.871462 3.252897 0.000000 10 H 1.085949 3.108000 4.107517 3.079119 0.000000 11 H 1.086109 2.773771 3.871462 2.442422 1.832358 12 H 2.545436 1.832358 3.079119 4.107517 2.272042 13 H 4.246036 4.296989 2.449975 3.854968 4.552613 14 H 3.578120 3.814519 3.083323 4.103369 3.449670 15 H 2.746996 4.560871 4.103369 3.083323 2.603830 16 H 3.417071 5.100759 3.854968 2.449975 3.813002 11 12 13 14 15 11 H 0.000000 12 H 3.108000 0.000000 13 H 5.100759 3.813002 0.000000 14 H 4.560871 2.603830 1.831613 0.000000 15 H 3.814519 3.449670 3.080894 2.253607 0.000000 16 H 4.296989 4.552613 2.723235 3.080894 1.831613 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690570 1.023938 1.166343 2 6 0 -0.371018 0.180021 1.440700 3 6 0 -0.371018 -1.179496 1.139517 4 6 0 -0.371018 -1.179496 -1.139517 5 6 0 -0.371018 0.180021 -1.440700 6 6 0 0.690570 1.023938 -1.166343 7 1 0 0.621061 2.085146 1.386886 8 1 0 -1.339252 0.648064 1.626448 9 1 0 -1.339252 0.648064 -1.626448 10 1 0 1.700479 0.625879 -1.136021 11 1 0 0.621061 2.085146 -1.386886 12 1 0 1.700479 0.625879 1.136021 13 1 0 -1.244405 -1.785708 1.361618 14 1 0 0.570912 -1.720166 1.126804 15 1 0 0.570912 -1.720166 -1.126804 16 1 0 -1.244405 -1.785708 -1.361618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266353 3.3992055 2.2072816 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2189748615 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542550185 A.U. after 14 cycles Convg = 0.9847D-08 -V/T = 2.0103 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 0.001615652 0.000962331 -0.000681501 2 6 -0.002966070 0.000509902 0.001350345 3 6 0.001175181 -0.000849689 -0.006116444 4 6 0.001175181 -0.000849689 0.006116444 5 6 -0.002966070 0.000509902 -0.001350345 6 6 0.001615652 0.000962331 0.000681501 7 1 -0.000332943 0.000034657 -0.000532424 8 1 0.000103175 -0.000363382 0.000267459 9 1 0.000103175 -0.000363382 -0.000267459 10 1 0.000307200 0.000043813 0.000318104 11 1 -0.000332943 0.000034657 0.000532424 12 1 0.000307200 0.000043813 -0.000318104 13 1 -0.000112438 -0.000146998 -0.000262377 14 1 0.000210245 -0.000190634 0.000735619 15 1 0.000210245 -0.000190634 -0.000735619 16 1 -0.000112438 -0.000146998 0.000262377 ------------------------------------------------------------------- Cartesian Forces: Max 0.006116444 RMS 0.001526540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004486215 RMS 0.000706996 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04674 0.00248 0.00748 0.00785 0.01299 Eigenvalues --- 0.02112 0.02534 0.02948 0.03281 0.03328 Eigenvalues --- 0.03966 0.04135 0.04414 0.05110 0.05415 Eigenvalues --- 0.05466 0.05562 0.05658 0.06163 0.06236 Eigenvalues --- 0.06742 0.07239 0.07903 0.10995 0.11025 Eigenvalues --- 0.12247 0.13638 0.19463 0.37754 0.37848 Eigenvalues --- 0.38209 0.38332 0.38588 0.38774 0.38817 Eigenvalues --- 0.38881 0.38888 0.38899 0.40940 0.46143 Eigenvalues --- 0.46432 0.54743 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D18 1 -0.61127 0.51542 0.12911 -0.12911 0.12281 D33 D5 D38 D41 D6 1 -0.12281 0.11878 -0.11878 -0.11697 0.11697 RFO step: Lambda0=2.155145500D-04 Lambda=-1.11995585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02506101 RMS(Int)= 0.00161672 Iteration 2 RMS(Cart)= 0.00206875 RMS(Int)= 0.00030688 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00030688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030688 ClnCor: largest displacement from symmetrization is 3.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61469 0.00169 0.00000 0.01719 0.01719 2.63187 R2 4.40814 -0.00107 0.00000 -0.21458 -0.21461 4.19353 R3 2.05245 0.00008 0.00000 0.00145 0.00145 2.05390 R4 2.05215 0.00032 0.00000 0.00153 0.00153 2.05368 R5 2.63140 0.00183 0.00000 0.00076 0.00077 2.63217 R6 2.06235 -0.00006 0.00000 -0.00049 -0.00049 2.06186 R7 4.30675 -0.00449 0.00000 -0.11677 -0.11674 4.19001 R8 2.05244 0.00013 0.00000 0.00144 0.00144 2.05389 R9 2.05252 0.00021 0.00000 0.00114 0.00114 2.05366 R10 2.63140 0.00183 0.00000 0.00076 0.00077 2.63217 R11 2.05252 0.00021 0.00000 0.00114 0.00114 2.05366 R12 2.05244 0.00013 0.00000 0.00144 0.00144 2.05389 R13 2.61469 0.00169 0.00000 0.01719 0.01719 2.63187 R14 2.06235 -0.00006 0.00000 -0.00049 -0.00049 2.06186 R15 2.05215 0.00032 0.00000 0.00153 0.00153 2.05368 R16 2.05245 0.00008 0.00000 0.00145 0.00145 2.05390 A1 1.77041 -0.00005 0.00000 0.03191 0.03211 1.80252 A2 2.10201 0.00000 0.00000 -0.01035 -0.01101 2.09099 A3 2.08919 0.00014 0.00000 -0.01069 -0.01201 2.07719 A4 1.77528 -0.00029 0.00000 0.00317 0.00322 1.77849 A5 1.54287 -0.00016 0.00000 0.03281 0.03296 1.57583 A6 2.00792 0.00008 0.00000 -0.00845 -0.00912 1.99880 A7 2.15628 -0.00135 0.00000 -0.02033 -0.02064 2.13565 A8 2.04077 0.00101 0.00000 0.00479 0.00430 2.04507 A9 2.04376 0.00030 0.00000 0.00167 0.00123 2.04499 A10 1.78881 0.00059 0.00000 0.01406 0.01437 1.80318 A11 2.09521 -0.00006 0.00000 -0.00409 -0.00428 2.09093 A12 2.08121 -0.00008 0.00000 -0.00387 -0.00419 2.07702 A13 1.77674 -0.00056 0.00000 0.00134 0.00126 1.77800 A14 1.55909 0.00038 0.00000 0.01722 0.01712 1.57621 A15 2.00636 -0.00006 0.00000 -0.00749 -0.00762 1.99875 A16 1.78881 0.00059 0.00000 0.01406 0.01437 1.80318 A17 1.55909 0.00038 0.00000 0.01722 0.01712 1.57621 A18 1.77674 -0.00056 0.00000 0.00134 0.00126 1.77800 A19 2.08121 -0.00008 0.00000 -0.00387 -0.00419 2.07702 A20 2.09521 -0.00006 0.00000 -0.00409 -0.00428 2.09093 A21 2.00636 -0.00006 0.00000 -0.00749 -0.00762 1.99875 A22 2.15628 -0.00135 0.00000 -0.02033 -0.02064 2.13565 A23 2.04376 0.00030 0.00000 0.00167 0.00123 2.04499 A24 2.04077 0.00101 0.00000 0.00479 0.00430 2.04507 A25 1.77041 -0.00005 0.00000 0.03191 0.03211 1.80252 A26 1.54287 -0.00016 0.00000 0.03281 0.03296 1.57583 A27 1.77528 -0.00029 0.00000 0.00317 0.00322 1.77849 A28 2.08919 0.00014 0.00000 -0.01069 -0.01201 2.07719 A29 2.10201 0.00000 0.00000 -0.01035 -0.01101 2.09099 A30 2.00792 0.00008 0.00000 -0.00845 -0.00912 1.99880 D1 1.16047 -0.00004 0.00000 -0.03386 -0.03380 1.12667 D2 -1.66293 0.00005 0.00000 0.01616 0.01617 -1.64677 D3 3.09862 -0.00044 0.00000 -0.01193 -0.01208 3.08654 D4 0.27522 -0.00035 0.00000 0.03809 0.03789 0.31311 D5 -0.49303 0.00014 0.00000 -0.08864 -0.08832 -0.58134 D6 2.96676 0.00024 0.00000 -0.03862 -0.03834 2.92841 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09448 -0.00010 0.00000 0.00111 0.00062 -2.09386 D9 2.17705 -0.00013 0.00000 0.00245 0.00226 2.17930 D10 -2.17705 0.00013 0.00000 -0.00245 -0.00226 -2.17930 D11 2.01166 0.00003 0.00000 -0.00134 -0.00164 2.01002 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09448 0.00010 0.00000 -0.00111 -0.00062 2.09386 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01166 -0.00003 0.00000 0.00134 0.00164 -2.01002 D16 -1.16955 -0.00029 0.00000 0.04259 0.04255 -1.12700 D17 -3.11948 0.00002 0.00000 0.03284 0.03278 -3.08669 D18 0.51177 0.00048 0.00000 0.07010 0.07003 0.58180 D19 1.65335 -0.00026 0.00000 -0.00699 -0.00690 1.64645 D20 -0.29657 0.00005 0.00000 -0.01674 -0.01667 -0.31324 D21 -2.94851 0.00051 0.00000 0.02051 0.02057 -2.92794 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09188 0.00008 0.00000 0.00189 0.00200 2.09388 D24 -2.17755 0.00006 0.00000 -0.00178 -0.00175 -2.17930 D25 2.17755 -0.00006 0.00000 0.00178 0.00175 2.17930 D26 -2.01376 0.00002 0.00000 0.00368 0.00375 -2.01000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09188 -0.00008 0.00000 -0.00189 -0.00200 -2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01376 -0.00002 0.00000 -0.00368 -0.00375 2.01000 D31 1.16955 0.00029 0.00000 -0.04259 -0.04255 1.12700 D32 -1.65335 0.00026 0.00000 0.00699 0.00690 -1.64645 D33 -0.51177 -0.00048 0.00000 -0.07010 -0.07003 -0.58180 D34 2.94851 -0.00051 0.00000 -0.02051 -0.02057 2.92794 D35 3.11948 -0.00002 0.00000 -0.03284 -0.03278 3.08669 D36 0.29657 -0.00005 0.00000 0.01674 0.01667 0.31324 D37 -1.16047 0.00004 0.00000 0.03386 0.03380 -1.12667 D38 0.49303 -0.00014 0.00000 0.08864 0.08832 0.58134 D39 -3.09862 0.00044 0.00000 0.01193 0.01208 -3.08654 D40 1.66293 -0.00005 0.00000 -0.01616 -0.01617 1.64677 D41 -2.96676 -0.00024 0.00000 0.03862 0.03834 -2.92841 D42 -0.27522 0.00035 0.00000 -0.03809 -0.03789 -0.31311 Item Value Threshold Converged? Maximum Force 0.004486 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.107305 0.001800 NO RMS Displacement 0.026660 0.001200 NO Predicted change in Energy=-5.101977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176962 1.220323 1.109560 2 6 0 -0.413120 -0.000001 1.429407 3 6 0 0.176881 -1.220300 1.108629 4 6 0 0.176881 -1.220300 -1.108629 5 6 0 -0.413120 -0.000001 -1.429407 6 6 0 0.176962 1.220323 -1.109560 7 1 0 -0.343978 2.147520 1.333681 8 1 0 -1.488217 -0.000045 1.615542 9 1 0 -1.488217 -0.000045 -1.615542 10 1 0 1.260842 1.299223 -1.115027 11 1 0 -0.343978 2.147520 -1.333681 12 1 0 1.260842 1.299223 1.115027 13 1 0 -0.344155 -2.147560 1.332225 14 1 0 1.260742 -1.299272 1.114508 15 1 0 1.260742 -1.299272 -1.114508 16 1 0 -0.344155 -2.147560 -1.332225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392727 0.000000 3 C 2.440622 1.392885 0.000000 4 C 3.298029 2.877300 2.217257 0.000000 5 C 2.878148 2.858813 2.877300 1.392885 0.000000 6 C 2.219119 2.878148 3.298029 2.440622 1.392727 7 H 1.086877 2.150765 3.415282 4.192657 3.500182 8 H 2.125591 1.091091 2.125684 3.417993 3.229171 9 H 3.418815 3.229171 3.417993 2.125684 1.091091 10 H 2.475845 3.311235 3.530950 2.742810 2.142187 11 H 2.664675 3.500182 4.192657 3.415282 2.150765 12 H 1.086761 2.142187 2.742810 3.530950 3.311235 13 H 3.415227 2.150863 1.086870 2.662528 3.499053 14 H 2.742802 2.142214 1.086750 2.474536 3.310804 15 H 3.531206 3.310804 2.474536 1.086750 2.142214 16 H 4.192435 3.499053 2.662528 1.086870 2.150863 6 7 8 9 10 6 C 0.000000 7 H 2.664675 0.000000 8 H 3.418815 2.449646 0.000000 9 H 2.125591 3.823511 3.231084 0.000000 10 H 1.086761 3.048151 4.086738 3.081548 0.000000 11 H 1.086877 2.667361 3.823511 2.449646 1.828349 12 H 2.475845 1.828349 3.081548 4.086738 2.230055 13 H 4.192435 4.295080 2.449687 3.822306 4.521656 14 H 3.531206 3.808351 3.081526 4.086311 3.423887 15 H 2.742802 4.522071 4.086311 3.081526 2.598495 16 H 3.415227 5.055172 3.822306 2.449687 3.808347 11 12 13 14 15 11 H 0.000000 12 H 3.048151 0.000000 13 H 5.055172 3.808347 0.000000 14 H 4.522071 2.598495 1.828302 0.000000 15 H 3.808351 3.423887 3.046603 2.229016 0.000000 16 H 4.295080 4.521656 2.664449 3.046603 1.828302 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371513 1.175858 1.109560 2 6 0 -0.371513 -0.179644 1.429407 3 6 0 0.690875 -1.021406 1.108629 4 6 0 0.690875 -1.021406 -1.108629 5 6 0 -0.371513 -0.179644 -1.429407 6 6 0 -0.371513 1.175858 -1.109560 7 1 0 -1.244132 1.783813 1.333681 8 1 0 -1.339375 -0.647699 1.615542 9 1 0 -1.339375 -0.647699 -1.615542 10 1 0 0.569929 1.718728 -1.115027 11 1 0 -1.244132 1.783813 -1.333681 12 1 0 0.569929 1.718728 1.115027 13 1 0 0.625457 -2.083014 1.332225 14 1 0 1.701025 -0.620673 1.114508 15 1 0 1.701025 -0.620673 -1.114508 16 1 0 0.625457 -2.083014 -1.332225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4402225 3.5476135 2.2724785 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9214556063 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543066975 A.U. after 15 cycles Convg = 0.3737D-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 -0.000042173 -0.000092793 -0.000430874 2 6 0.000059986 0.000053975 0.000282222 3 6 -0.000026496 0.000011444 -0.000519272 4 6 -0.000026496 0.000011444 0.000519272 5 6 0.000059986 0.000053975 -0.000282222 6 6 -0.000042173 -0.000092793 0.000430874 7 1 -0.000002249 0.000010291 -0.000041061 8 1 0.000003999 0.000021249 -0.000023963 9 1 0.000003999 0.000021249 0.000023963 10 1 0.000003305 0.000018181 -0.000056241 11 1 -0.000002249 0.000010291 0.000041061 12 1 0.000003305 0.000018181 0.000056241 13 1 -0.000003698 -0.000006558 -0.000006671 14 1 0.000007326 -0.000015788 0.000054435 15 1 0.000007326 -0.000015788 -0.000054435 16 1 -0.000003698 -0.000006558 0.000006671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519272 RMS 0.000153078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323497 RMS 0.000054599 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04583 0.00248 0.00748 0.00757 0.01300 Eigenvalues --- 0.02101 0.02536 0.02937 0.03261 0.03329 Eigenvalues --- 0.03969 0.04138 0.04417 0.05110 0.05416 Eigenvalues --- 0.05505 0.05565 0.05660 0.06159 0.06228 Eigenvalues --- 0.06858 0.07243 0.08023 0.11008 0.11043 Eigenvalues --- 0.12266 0.13657 0.19457 0.37754 0.37807 Eigenvalues --- 0.38209 0.38333 0.38588 0.38708 0.38817 Eigenvalues --- 0.38881 0.38888 0.38899 0.40939 0.46158 Eigenvalues --- 0.46438 0.54653 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D18 1 -0.60421 0.52553 0.13250 -0.13250 0.12825 D33 D6 D41 D5 D38 1 -0.12825 0.11084 -0.11084 0.10978 -0.10978 RFO step: Lambda0=9.676338349D-08 Lambda=-2.60160136D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426368 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 ClnCor: largest displacement from symmetrization is 3.78D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63313 R2 4.19353 -0.00031 0.00000 -0.03130 -0.03130 4.16223 R3 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R4 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R5 2.63217 0.00004 0.00000 0.00079 0.00079 2.63296 R6 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R7 4.19001 -0.00032 0.00000 -0.02521 -0.02521 4.16479 R8 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R9 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R10 2.63217 0.00004 0.00000 0.00079 0.00079 2.63296 R11 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R12 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R13 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63313 R14 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R15 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R16 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 A1 1.80252 0.00003 0.00000 0.00493 0.00494 1.80746 A2 2.09099 0.00000 0.00000 -0.00150 -0.00152 2.08948 A3 2.07719 0.00000 0.00000 -0.00163 -0.00166 2.07552 A4 1.77849 -0.00003 0.00000 0.00038 0.00038 1.77887 A5 1.57583 0.00001 0.00000 0.00479 0.00479 1.58062 A6 1.99880 -0.00001 0.00000 -0.00201 -0.00202 1.99678 A7 2.13565 -0.00006 0.00000 -0.00255 -0.00257 2.13308 A8 2.04507 0.00000 0.00000 -0.00060 -0.00062 2.04445 A9 2.04499 0.00003 0.00000 -0.00022 -0.00024 2.04476 A10 1.80318 0.00003 0.00000 0.00379 0.00379 1.80697 A11 2.09093 0.00000 0.00000 -0.00135 -0.00137 2.08956 A12 2.07702 -0.00001 0.00000 -0.00150 -0.00152 2.07549 A13 1.77800 -0.00001 0.00000 0.00162 0.00162 1.77962 A14 1.57621 0.00002 0.00000 0.00382 0.00382 1.58003 A15 1.99875 -0.00001 0.00000 -0.00185 -0.00186 1.99689 A16 1.80318 0.00003 0.00000 0.00379 0.00379 1.80697 A17 1.57621 0.00002 0.00000 0.00382 0.00382 1.58003 A18 1.77800 -0.00001 0.00000 0.00162 0.00162 1.77962 A19 2.07702 -0.00001 0.00000 -0.00150 -0.00152 2.07549 A20 2.09093 0.00000 0.00000 -0.00135 -0.00137 2.08956 A21 1.99875 -0.00001 0.00000 -0.00185 -0.00186 1.99689 A22 2.13565 -0.00006 0.00000 -0.00255 -0.00257 2.13308 A23 2.04499 0.00003 0.00000 -0.00022 -0.00024 2.04476 A24 2.04507 0.00000 0.00000 -0.00060 -0.00062 2.04445 A25 1.80252 0.00003 0.00000 0.00493 0.00494 1.80746 A26 1.57583 0.00001 0.00000 0.00479 0.00479 1.58062 A27 1.77849 -0.00003 0.00000 0.00038 0.00038 1.77887 A28 2.07719 0.00000 0.00000 -0.00163 -0.00166 2.07552 A29 2.09099 0.00000 0.00000 -0.00150 -0.00152 2.08948 A30 1.99880 -0.00001 0.00000 -0.00201 -0.00202 1.99678 D1 1.12667 -0.00004 0.00000 -0.00755 -0.00755 1.11912 D2 -1.64677 0.00002 0.00000 0.00287 0.00287 -1.64390 D3 3.08654 -0.00005 0.00000 -0.00428 -0.00428 3.08226 D4 0.31311 0.00000 0.00000 0.00614 0.00613 0.31924 D5 -0.58134 -0.00007 0.00000 -0.01564 -0.01563 -0.59697 D6 2.92841 -0.00002 0.00000 -0.00522 -0.00522 2.92319 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09386 0.00000 0.00000 -0.00032 -0.00034 -2.09420 D9 2.17930 0.00000 0.00000 0.00058 0.00057 2.17988 D10 -2.17930 0.00000 0.00000 -0.00058 -0.00057 -2.17988 D11 2.01002 -0.00001 0.00000 -0.00090 -0.00091 2.00911 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09386 0.00000 0.00000 0.00032 0.00034 2.09420 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01002 0.00001 0.00000 0.00090 0.00091 -2.00911 D16 -1.12700 0.00004 0.00000 0.00812 0.00812 -1.11888 D17 -3.08669 0.00003 0.00000 0.00404 0.00405 -3.08265 D18 0.58180 0.00007 0.00000 0.01442 0.01441 0.59621 D19 1.64645 -0.00002 0.00000 -0.00238 -0.00237 1.64408 D20 -0.31324 -0.00003 0.00000 -0.00645 -0.00645 -0.31969 D21 -2.92794 0.00001 0.00000 0.00393 0.00392 -2.92401 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 D24 -2.17930 0.00000 0.00000 -0.00080 -0.00079 -2.18009 D25 2.17930 0.00000 0.00000 0.00080 0.00079 2.18009 D26 -2.01000 0.00000 0.00000 0.00083 0.00083 -2.00917 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09388 0.00000 0.00000 -0.00004 -0.00004 -2.09392 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01000 0.00000 0.00000 -0.00083 -0.00083 2.00917 D31 1.12700 -0.00004 0.00000 -0.00812 -0.00812 1.11888 D32 -1.64645 0.00002 0.00000 0.00238 0.00237 -1.64408 D33 -0.58180 -0.00007 0.00000 -0.01442 -0.01441 -0.59621 D34 2.92794 -0.00001 0.00000 -0.00393 -0.00392 2.92401 D35 3.08669 -0.00003 0.00000 -0.00404 -0.00405 3.08265 D36 0.31324 0.00003 0.00000 0.00645 0.00645 0.31969 D37 -1.12667 0.00004 0.00000 0.00755 0.00755 -1.11912 D38 0.58134 0.00007 0.00000 0.01564 0.01563 0.59697 D39 -3.08654 0.00005 0.00000 0.00428 0.00428 -3.08226 D40 1.64677 -0.00002 0.00000 -0.00287 -0.00287 1.64390 D41 -2.92841 0.00002 0.00000 0.00522 0.00522 -2.92319 D42 -0.31311 0.00000 0.00000 -0.00614 -0.00613 -0.31924 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015648 0.001800 NO RMS Displacement 0.004265 0.001200 NO Predicted change in Energy=-1.300291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176678 1.219826 1.101279 2 6 0 -0.412197 -0.000026 1.427973 3 6 0 0.176552 -1.220017 1.101957 4 6 0 0.176552 -1.220017 -1.101957 5 6 0 -0.412197 -0.000026 -1.427973 6 6 0 0.176678 1.219826 -1.101279 7 1 0 -0.344353 2.147016 1.325830 8 1 0 -1.487402 0.000235 1.613606 9 1 0 -1.487402 0.000235 -1.613606 10 1 0 1.260546 1.299800 -1.111954 11 1 0 -0.344353 2.147016 -1.325830 12 1 0 1.260546 1.299800 1.111954 13 1 0 -0.344315 -2.147111 1.327302 14 1 0 1.260447 -1.299835 1.111991 15 1 0 1.260447 -1.299835 -1.111991 16 1 0 -0.344315 -2.147111 -1.327302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393392 0.000000 3 C 2.439844 1.393302 0.000000 4 C 3.287413 2.869765 2.203914 0.000000 5 C 2.869134 2.855946 2.869765 1.393302 0.000000 6 C 2.202558 2.869134 3.287413 2.439844 1.393392 7 H 1.087004 2.150541 3.414436 4.183588 3.492538 8 H 2.125805 1.091112 2.125922 3.410578 3.226030 9 H 3.409863 3.226030 3.410578 2.125922 1.091112 10 H 2.465677 3.307392 3.525042 2.743104 2.141841 11 H 2.649908 3.492538 4.183588 3.414436 2.150541 12 H 1.086866 2.141841 2.743104 3.525042 3.307392 13 H 3.414496 2.150515 1.087008 2.651812 3.493726 14 H 2.742875 2.141748 1.086876 2.466326 3.307364 15 H 3.524459 3.307364 2.466326 1.086876 2.141748 16 H 4.183982 3.493726 2.651812 1.087008 2.150515 6 7 8 9 10 6 C 0.000000 7 H 2.649908 0.000000 8 H 3.409863 2.449091 0.000000 9 H 2.125805 3.815169 3.227212 0.000000 10 H 1.086866 3.039122 4.082740 3.080867 0.000000 11 H 1.087004 2.651659 3.815169 2.449091 1.827352 12 H 2.465677 1.827352 3.080867 4.082740 2.223908 13 H 4.183982 4.294127 2.449431 3.816632 4.517382 14 H 3.524459 3.808135 3.080986 4.082859 3.421115 15 H 2.742875 4.516540 4.082859 3.080986 2.599635 16 H 3.414496 5.047636 3.816632 2.449431 3.808299 11 12 13 14 15 11 H 0.000000 12 H 3.039122 0.000000 13 H 5.047636 3.808299 0.000000 14 H 4.516540 2.599635 1.827429 0.000000 15 H 3.808135 3.421115 3.040278 2.223981 0.000000 16 H 4.294127 4.517382 2.654604 3.040278 1.827429 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689653 1.021682 1.101279 2 6 0 -0.370871 0.179006 1.427973 3 6 0 -0.370871 -1.175618 1.101957 4 6 0 -0.370871 -1.175618 -1.101957 5 6 0 -0.370871 0.179006 -1.427973 6 6 0 0.689653 1.021682 -1.101279 7 1 0 0.623382 2.083173 1.325830 8 1 0 -1.339101 0.646549 1.613606 9 1 0 -1.339101 0.646549 -1.613606 10 1 0 1.700555 0.622635 -1.111954 11 1 0 0.623382 2.083173 -1.325830 12 1 0 1.700555 0.622635 1.111954 13 1 0 -1.242907 -1.784189 1.327302 14 1 0 0.570608 -1.718587 1.111991 15 1 0 0.570608 -1.718587 -1.111991 16 1 0 -1.242907 -1.784189 -1.327302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432829 3.5734073 2.2832141 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2261616010 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543078800 A.U. after 12 cycles Convg = 0.1756D-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 0.000015911 0.000095605 -0.000014898 2 6 -0.000024593 -0.000037154 0.000087857 3 6 0.000002223 0.000000534 0.000017923 4 6 0.000002223 0.000000534 -0.000017923 5 6 -0.000024593 -0.000037154 -0.000087857 6 6 0.000015911 0.000095605 0.000014898 7 1 0.000008049 -0.000010413 0.000047219 8 1 -0.000001967 -0.000037543 -0.000006551 9 1 -0.000001967 -0.000037543 0.000006551 10 1 0.000000342 -0.000006381 -0.000005390 11 1 0.000008049 -0.000010413 -0.000047219 12 1 0.000000342 -0.000006381 0.000005390 13 1 0.000007693 0.000004161 0.000006200 14 1 -0.000007659 -0.000008809 0.000039501 15 1 -0.000007659 -0.000008809 -0.000039501 16 1 0.000007693 0.000004161 -0.000006200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095605 RMS 0.000032523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097898 RMS 0.000023926 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04637 0.00248 0.00748 0.00788 0.01300 Eigenvalues --- 0.01729 0.02536 0.03182 0.03329 0.03850 Eigenvalues --- 0.03969 0.04138 0.04417 0.05187 0.05416 Eigenvalues --- 0.05460 0.05565 0.05660 0.05832 0.06197 Eigenvalues --- 0.06915 0.07241 0.08031 0.11008 0.11044 Eigenvalues --- 0.12409 0.13657 0.19541 0.37754 0.37754 Eigenvalues --- 0.38209 0.38333 0.38585 0.38652 0.38817 Eigenvalues --- 0.38880 0.38888 0.38904 0.40924 0.46160 Eigenvalues --- 0.46438 0.54966 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D42 1 -0.59486 0.52145 0.15217 -0.15217 0.14404 D4 D36 D20 D35 D17 1 -0.14404 0.12177 -0.12177 0.11570 -0.11570 RFO step: Lambda0=9.356520995D-09 Lambda=-6.03303390D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063248 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 0.00010 0.00000 0.00002 0.00002 2.63315 R2 4.16223 0.00010 0.00000 0.00317 0.00317 4.16540 R3 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R5 2.63296 0.00001 0.00000 0.00001 0.00001 2.63297 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16479 0.00008 0.00000 0.00195 0.00195 4.16674 R8 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R10 2.63296 0.00001 0.00000 0.00001 0.00001 2.63297 R11 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R12 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63313 0.00010 0.00000 0.00002 0.00002 2.63315 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R16 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A2 2.08948 -0.00001 0.00000 -0.00004 -0.00004 2.08944 A3 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07551 A4 1.77887 0.00003 0.00000 0.00066 0.00066 1.77953 A5 1.58062 0.00000 0.00000 -0.00037 -0.00037 1.58025 A6 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A7 2.13308 0.00000 0.00000 0.00030 0.00030 2.13338 A8 2.04445 0.00003 0.00000 0.00016 0.00016 2.04460 A9 2.04476 -0.00003 0.00000 -0.00024 -0.00024 2.04452 A10 1.80697 0.00001 0.00000 -0.00010 -0.00010 1.80688 A11 2.08956 -0.00001 0.00000 -0.00010 -0.00010 2.08947 A12 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A13 1.77962 0.00000 0.00000 -0.00004 -0.00004 1.77958 A14 1.58003 0.00002 0.00000 0.00016 0.00016 1.58018 A15 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A16 1.80697 0.00001 0.00000 -0.00010 -0.00010 1.80688 A17 1.58003 0.00002 0.00000 0.00016 0.00016 1.58018 A18 1.77962 0.00000 0.00000 -0.00004 -0.00004 1.77958 A19 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A20 2.08956 -0.00001 0.00000 -0.00010 -0.00010 2.08947 A21 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A22 2.13308 0.00000 0.00000 0.00030 0.00030 2.13338 A23 2.04476 -0.00003 0.00000 -0.00024 -0.00024 2.04452 A24 2.04445 0.00003 0.00000 0.00016 0.00016 2.04460 A25 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A26 1.58062 0.00000 0.00000 -0.00037 -0.00037 1.58025 A27 1.77887 0.00003 0.00000 0.00066 0.00066 1.77953 A28 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07551 A29 2.08948 -0.00001 0.00000 -0.00004 -0.00004 2.08944 A30 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 D1 1.11912 -0.00001 0.00000 0.00023 0.00023 1.11935 D2 -1.64390 0.00000 0.00000 -0.00036 -0.00036 -1.64426 D3 3.08226 0.00002 0.00000 0.00080 0.00080 3.08305 D4 0.31924 0.00004 0.00000 0.00020 0.00020 0.31944 D5 -0.59697 -0.00001 0.00000 0.00087 0.00087 -0.59610 D6 2.92319 0.00000 0.00000 0.00028 0.00028 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09420 0.00001 0.00000 0.00017 0.00017 -2.09402 D9 2.17988 0.00000 0.00000 0.00010 0.00010 2.17998 D10 -2.17988 0.00000 0.00000 -0.00010 -0.00010 -2.17998 D11 2.00911 0.00001 0.00000 0.00007 0.00007 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09420 -0.00001 0.00000 -0.00017 -0.00017 2.09402 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00911 -0.00001 0.00000 -0.00007 -0.00007 -2.00918 D16 -1.11888 0.00001 0.00000 -0.00035 -0.00035 -1.11923 D17 -3.08265 0.00000 0.00000 -0.00018 -0.00018 -3.08283 D18 0.59621 0.00003 0.00000 -0.00018 -0.00018 0.59604 D19 1.64408 0.00000 0.00000 0.00032 0.00032 1.64440 D20 -0.31969 0.00000 0.00000 0.00049 0.00049 -0.31920 D21 -2.92401 0.00003 0.00000 0.00050 0.00050 -2.92352 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09392 0.00000 0.00000 0.00017 0.00017 2.09410 D24 -2.18009 0.00000 0.00000 0.00017 0.00017 -2.17993 D25 2.18009 0.00000 0.00000 -0.00017 -0.00017 2.17993 D26 -2.00917 0.00000 0.00000 0.00001 0.00001 -2.00916 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09392 0.00000 0.00000 -0.00017 -0.00017 -2.09410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00917 0.00000 0.00000 -0.00001 -0.00001 2.00916 D31 1.11888 -0.00001 0.00000 0.00035 0.00035 1.11923 D32 -1.64408 0.00000 0.00000 -0.00032 -0.00032 -1.64440 D33 -0.59621 -0.00003 0.00000 0.00018 0.00018 -0.59604 D34 2.92401 -0.00003 0.00000 -0.00050 -0.00050 2.92352 D35 3.08265 0.00000 0.00000 0.00018 0.00018 3.08283 D36 0.31969 0.00000 0.00000 -0.00049 -0.00049 0.31920 D37 -1.11912 0.00001 0.00000 -0.00023 -0.00023 -1.11935 D38 0.59697 0.00001 0.00000 -0.00087 -0.00087 0.59610 D39 -3.08226 -0.00002 0.00000 -0.00080 -0.00080 -3.08305 D40 1.64390 0.00000 0.00000 0.00036 0.00036 1.64426 D41 -2.92319 0.00000 0.00000 -0.00028 -0.00028 -2.92347 D42 -0.31924 -0.00004 0.00000 -0.00020 -0.00020 -0.31944 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002904 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-2.969733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176642 1.220025 1.102117 2 6 0 -0.412154 0.000001 1.428358 3 6 0 0.176590 -1.220037 1.102472 4 6 0 0.176590 -1.220037 -1.102472 5 6 0 -0.412154 0.000001 -1.428358 6 6 0 0.176642 1.220025 -1.102117 7 1 0 -0.344318 2.147079 1.327367 8 1 0 -1.487331 -0.000014 1.614207 9 1 0 -1.487331 -0.000014 -1.614207 10 1 0 1.260518 1.299929 -1.112390 11 1 0 -0.344318 2.147079 -1.327367 12 1 0 1.260518 1.299929 1.112390 13 1 0 -0.344450 -2.147035 1.327775 14 1 0 1.260459 -1.300061 1.112675 15 1 0 1.260459 -1.300061 -1.112675 16 1 0 -0.344450 -2.147035 -1.327775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393403 0.000000 3 C 2.440062 1.393310 0.000000 4 C 3.288482 2.870577 2.204944 0.000000 5 C 2.870268 2.856715 2.870577 1.393310 0.000000 6 C 2.204233 2.870268 3.288482 2.440062 1.393403 7 H 1.086998 2.150522 3.414585 4.184845 3.494075 8 H 2.125920 1.091121 2.125785 3.411368 3.226949 9 H 3.411116 3.226949 3.411368 2.125785 1.091121 10 H 2.466822 3.308027 3.525725 2.743214 2.141840 11 H 2.652021 3.494075 4.184845 3.414585 2.150522 12 H 1.086866 2.141840 2.743214 3.525725 3.308027 13 H 3.414609 2.150457 1.087001 2.652717 3.494369 14 H 2.743284 2.141833 1.086866 2.467397 3.308268 15 H 3.525733 3.308268 2.467397 1.086866 2.141833 16 H 4.184855 3.494369 2.652717 1.087001 2.150457 6 7 8 9 10 6 C 0.000000 7 H 2.652021 0.000000 8 H 3.411116 2.449238 0.000000 9 H 2.125920 3.816981 3.228414 0.000000 10 H 1.086866 3.040653 4.083486 3.080965 0.000000 11 H 1.086998 2.654733 3.816981 2.449238 1.827396 12 H 2.466822 1.827396 3.080965 4.083486 2.224780 13 H 4.184855 4.294114 2.449065 3.817215 4.517952 14 H 3.525733 3.808434 3.080909 4.083669 3.422113 15 H 2.743284 4.517951 4.083669 3.080909 2.599989 16 H 3.414609 5.048683 3.817215 2.449065 3.808395 11 12 13 14 15 11 H 0.000000 12 H 3.040653 0.000000 13 H 5.048683 3.808395 0.000000 14 H 4.517951 2.599989 1.827393 0.000000 15 H 3.808434 3.422113 3.041199 2.225349 0.000000 16 H 4.294114 4.517952 2.655550 3.041199 1.827393 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176992 1.220036 1.102117 2 6 0 -0.411778 -0.000001 1.428358 3 6 0 0.176992 -1.220026 1.102472 4 6 0 0.176992 -1.220026 -1.102472 5 6 0 -0.411778 -0.000001 -1.428358 6 6 0 0.176992 1.220036 -1.102117 7 1 0 -0.343986 2.147079 1.327367 8 1 0 -1.486954 -0.000038 1.614207 9 1 0 -1.486954 -0.000038 -1.614207 10 1 0 1.260867 1.299962 -1.112390 11 1 0 -0.343986 2.147079 -1.327367 12 1 0 1.260867 1.299962 1.112390 13 1 0 -0.344028 -2.147036 1.327775 14 1 0 1.260862 -1.300027 1.112675 15 1 0 1.260862 -1.300027 -1.112675 16 1 0 -0.344028 -2.147036 -1.327775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427614 3.5704694 2.2818522 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1867735419 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092707 A.U. after 11 cycles Convg = 0.5516D-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 -0.000010355 -0.000008514 0.000041115 2 6 0.000036398 -0.000020402 -0.000103854 3 6 -0.000012651 0.000016230 0.000121139 4 6 -0.000012651 0.000016230 -0.000121139 5 6 0.000036398 -0.000020402 0.000103854 6 6 -0.000010355 -0.000008514 -0.000041115 7 1 -0.000000723 -0.000003939 0.000008608 8 1 0.000003090 0.000006611 0.000033273 9 1 0.000003090 0.000006611 -0.000033273 10 1 -0.000006952 0.000003783 -0.000019266 11 1 -0.000000723 -0.000003939 -0.000008608 12 1 -0.000006952 0.000003783 0.000019266 13 1 -0.000002842 0.000004966 -0.000001196 14 1 -0.000005964 0.000001266 -0.000005558 15 1 -0.000005964 0.000001266 0.000005558 16 1 -0.000002842 0.000004966 0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121139 RMS 0.000036103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072922 RMS 0.000014996 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03664 -0.00979 0.00248 0.00748 0.01300 Eigenvalues --- 0.01462 0.02536 0.03174 0.03329 0.03605 Eigenvalues --- 0.03969 0.04138 0.04417 0.04995 0.05287 Eigenvalues --- 0.05416 0.05565 0.05650 0.05660 0.06183 Eigenvalues --- 0.06413 0.07240 0.07741 0.11008 0.11044 Eigenvalues --- 0.12419 0.13657 0.20238 0.37716 0.37754 Eigenvalues --- 0.38209 0.38333 0.38578 0.38623 0.38817 Eigenvalues --- 0.38880 0.38888 0.38916 0.40931 0.46160 Eigenvalues --- 0.46438 0.55117 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D42 1 0.68451 -0.40118 -0.17711 0.17711 -0.14375 D4 D36 D20 D18 D33 1 0.14375 -0.13570 0.13570 -0.10961 0.10961 RFO step: Lambda0=8.521908502D-08 Lambda=-9.78754360D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.03043319 RMS(Int)= 0.00484805 Iteration 2 RMS(Cart)= 0.00680940 RMS(Int)= 0.00051178 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00051175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051175 ClnCor: largest displacement from symmetrization is 1.19D-06 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00002 0.00000 -0.01843 -0.01842 2.61473 R2 4.16540 0.00004 0.00000 0.24424 0.24427 4.40967 R3 2.05413 0.00000 0.00000 -0.00155 -0.00155 2.05258 R4 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R5 2.63297 -0.00004 0.00000 -0.00479 -0.00480 2.62817 R6 2.06192 0.00000 0.00000 0.00045 0.00045 2.06237 R7 4.16674 0.00007 0.00000 0.13891 0.13888 4.30562 R8 2.05413 0.00000 0.00000 -0.00201 -0.00201 2.05212 R9 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R10 2.63297 -0.00004 0.00000 -0.00479 -0.00480 2.62817 R11 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R12 2.05413 0.00000 0.00000 -0.00201 -0.00201 2.05212 R13 2.63315 -0.00002 0.00000 -0.01843 -0.01842 2.61473 R14 2.06192 0.00000 0.00000 0.00045 0.00045 2.06237 R15 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R16 2.05413 0.00000 0.00000 -0.00155 -0.00155 2.05258 A1 1.80712 -0.00001 0.00000 -0.03996 -0.03931 1.76781 A2 2.08944 0.00000 0.00000 0.00450 0.00391 2.09334 A3 2.07551 0.00000 0.00000 0.01741 0.01617 2.09168 A4 1.77953 0.00001 0.00000 0.00657 0.00620 1.78573 A5 1.58025 0.00001 0.00000 -0.02649 -0.02620 1.55404 A6 1.99686 0.00000 0.00000 0.00984 0.00947 2.00632 A7 2.13338 0.00004 0.00000 0.03324 0.03208 2.16545 A8 2.04460 -0.00002 0.00000 -0.00278 -0.00447 2.04013 A9 2.04452 -0.00001 0.00000 0.00140 -0.00016 2.04436 A10 1.80688 -0.00002 0.00000 -0.02063 -0.01987 1.78701 A11 2.08947 0.00000 0.00000 0.00154 0.00110 2.09057 A12 2.07563 0.00000 0.00000 0.01093 0.01047 2.08610 A13 1.77958 0.00001 0.00000 -0.00441 -0.00470 1.77488 A14 1.58018 0.00000 0.00000 -0.01638 -0.01655 1.56363 A15 1.99685 0.00000 0.00000 0.00950 0.00930 2.00615 A16 1.80688 -0.00002 0.00000 -0.02063 -0.01987 1.78701 A17 1.58018 0.00000 0.00000 -0.01638 -0.01655 1.56363 A18 1.77958 0.00001 0.00000 -0.00441 -0.00470 1.77488 A19 2.07563 0.00000 0.00000 0.01093 0.01047 2.08610 A20 2.08947 0.00000 0.00000 0.00154 0.00110 2.09057 A21 1.99685 0.00000 0.00000 0.00950 0.00930 2.00615 A22 2.13338 0.00004 0.00000 0.03324 0.03208 2.16545 A23 2.04452 -0.00001 0.00000 0.00140 -0.00016 2.04436 A24 2.04460 -0.00002 0.00000 -0.00278 -0.00447 2.04013 A25 1.80712 -0.00001 0.00000 -0.03996 -0.03931 1.76781 A26 1.58025 0.00001 0.00000 -0.02649 -0.02620 1.55404 A27 1.77953 0.00001 0.00000 0.00657 0.00620 1.78573 A28 2.07551 0.00000 0.00000 0.01741 0.01617 2.09168 A29 2.08944 0.00000 0.00000 0.00450 0.00391 2.09334 A30 1.99686 0.00000 0.00000 0.00984 0.00947 2.00632 D1 1.11935 0.00001 0.00000 0.04071 0.04091 1.16027 D2 -1.64426 -0.00001 0.00000 -0.05439 -0.05435 -1.69861 D3 3.08305 0.00001 0.00000 0.02252 0.02266 3.10571 D4 0.31944 -0.00001 0.00000 -0.07259 -0.07261 0.24683 D5 -0.59610 0.00000 0.00000 0.09024 0.09060 -0.50550 D6 2.92347 -0.00002 0.00000 -0.00487 -0.00467 2.91881 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09402 0.00000 0.00000 -0.00460 -0.00522 -2.09924 D9 2.17998 0.00000 0.00000 -0.00912 -0.00936 2.17062 D10 -2.17998 0.00000 0.00000 0.00912 0.00936 -2.17062 D11 2.00918 0.00000 0.00000 0.00452 0.00415 2.01333 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09402 0.00000 0.00000 0.00460 0.00522 2.09924 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00918 0.00000 0.00000 -0.00452 -0.00415 -2.01333 D16 -1.11923 0.00000 0.00000 -0.05031 -0.05040 -1.16963 D17 -3.08283 0.00000 0.00000 -0.03075 -0.03098 -3.11381 D18 0.59604 -0.00001 0.00000 -0.07846 -0.07864 0.51739 D19 1.64440 0.00001 0.00000 0.04394 0.04422 1.68862 D20 -0.31920 0.00001 0.00000 0.06350 0.06364 -0.25556 D21 -2.92352 0.00000 0.00000 0.01579 0.01598 -2.90754 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09410 0.00000 0.00000 0.00364 0.00375 2.09785 D24 -2.17993 0.00000 0.00000 0.00902 0.00899 -2.17094 D25 2.17993 0.00000 0.00000 -0.00902 -0.00899 2.17094 D26 -2.00916 0.00000 0.00000 -0.00538 -0.00524 -2.01440 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09410 0.00000 0.00000 -0.00364 -0.00375 -2.09785 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00916 0.00000 0.00000 0.00538 0.00524 2.01440 D31 1.11923 0.00000 0.00000 0.05031 0.05040 1.16963 D32 -1.64440 -0.00001 0.00000 -0.04394 -0.04422 -1.68862 D33 -0.59604 0.00001 0.00000 0.07846 0.07864 -0.51739 D34 2.92352 0.00000 0.00000 -0.01579 -0.01598 2.90754 D35 3.08283 0.00000 0.00000 0.03075 0.03098 3.11381 D36 0.31920 -0.00001 0.00000 -0.06350 -0.06364 0.25556 D37 -1.11935 -0.00001 0.00000 -0.04071 -0.04091 -1.16027 D38 0.59610 0.00000 0.00000 -0.09024 -0.09060 0.50550 D39 -3.08305 -0.00001 0.00000 -0.02252 -0.02266 -3.10571 D40 1.64426 0.00001 0.00000 0.05439 0.05435 1.69861 D41 -2.92347 0.00002 0.00000 0.00487 0.00467 -2.91881 D42 -0.31944 0.00001 0.00000 0.07259 0.07261 -0.24683 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.134259 0.001800 NO RMS Displacement 0.035938 0.001200 NO Predicted change in Energy=-8.091744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178119 1.224914 1.166747 2 6 0 -0.406602 0.000475 1.437585 3 6 0 0.178555 -1.225415 1.139218 4 6 0 0.178555 -1.225415 -1.139218 5 6 0 -0.406602 0.000475 -1.437585 6 6 0 0.178119 1.224914 -1.166747 7 1 0 -0.354177 2.142943 1.398413 8 1 0 -1.475907 0.001597 1.655878 9 1 0 -1.475907 0.001597 -1.655878 10 1 0 1.260020 1.314833 -1.148559 11 1 0 -0.354177 2.142943 -1.398413 12 1 0 1.260020 1.314833 1.148559 13 1 0 -0.354717 -2.145438 1.359304 14 1 0 1.260665 -1.314021 1.131441 15 1 0 1.260665 -1.314021 -1.131441 16 1 0 -0.354717 -2.145438 -1.359304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383655 0.000000 3 C 2.450484 1.390770 0.000000 4 C 3.364757 2.912925 2.278435 0.000000 5 C 2.936613 2.875170 2.912925 1.390770 0.000000 6 C 2.333495 2.936613 3.364757 2.450484 1.383655 7 H 1.086179 2.143466 3.420061 4.250789 3.554687 8 H 2.114605 1.091360 2.123615 3.472084 3.273061 9 H 3.492781 3.273061 3.472084 2.123615 1.091360 10 H 2.557193 3.345640 3.585575 2.760890 2.142125 11 H 2.775998 3.554687 4.250789 3.420061 2.143466 12 H 1.085783 2.142125 2.760890 3.585575 3.345640 13 H 3.417640 2.147968 1.085937 2.715407 3.525653 14 H 2.760316 2.145089 1.085759 2.516883 3.332803 15 H 3.591624 3.332803 2.516883 1.085759 2.145089 16 H 4.245483 3.525653 2.715407 1.085937 2.147968 6 7 8 9 10 6 C 0.000000 7 H 2.775998 0.000000 8 H 3.492781 2.431034 0.000000 9 H 2.114605 3.895168 3.311757 0.000000 10 H 1.085783 3.127054 4.132160 3.076890 0.000000 11 H 1.086179 2.796827 3.895168 2.431034 1.831345 12 H 2.557193 1.831345 3.076890 4.132160 2.297118 13 H 4.245483 4.288559 2.440243 3.867577 4.568395 14 H 3.591624 3.824865 3.081349 4.121750 3.479838 15 H 2.760316 4.578043 4.121750 3.081349 2.628910 16 H 3.417640 5.098550 3.867577 2.440243 3.824300 11 12 13 14 15 11 H 0.000000 12 H 3.127054 0.000000 13 H 5.098550 3.824300 0.000000 14 H 4.578043 2.628910 1.831021 0.000000 15 H 3.824865 3.479838 3.082941 2.262881 0.000000 16 H 4.288559 4.568395 2.718608 3.082941 1.831021 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686985 1.029397 1.166747 2 6 0 -0.368158 0.176272 1.437585 3 6 0 -0.368158 -1.182116 1.139218 4 6 0 -0.368158 -1.182116 -1.139218 5 6 0 -0.368158 0.176272 -1.437585 6 6 0 0.686985 1.029397 -1.166747 7 1 0 0.602071 2.087180 1.398413 8 1 0 -1.332679 0.637912 1.655878 9 1 0 -1.332679 0.637912 -1.655878 10 1 0 1.702092 0.644492 -1.148559 11 1 0 0.602071 2.087180 -1.398413 12 1 0 1.702092 0.644492 1.148559 13 1 0 -1.245736 -1.782680 1.359304 14 1 0 0.570234 -1.728223 1.131441 15 1 0 0.570234 -1.728223 -1.131441 16 1 0 -1.245736 -1.782680 -1.359304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199570 3.3999645 2.2030561 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1469056617 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542334158 A.U. after 14 cycles Convg = 0.9894D-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 0.001402172 0.000982548 -0.000317607 2 6 -0.003161028 0.001053020 0.004693956 3 6 0.001122411 -0.001484412 -0.006143011 4 6 0.001122411 -0.001484412 0.006143011 5 6 -0.003161028 0.001053020 -0.004693956 6 6 0.001402172 0.000982548 0.000317607 7 1 -0.000108991 0.000325085 -0.000803056 8 1 -0.000300510 -0.000396953 -0.001624749 9 1 -0.000300510 -0.000396953 0.001624749 10 1 0.000502403 -0.000146414 0.001456169 11 1 -0.000108991 0.000325085 0.000803056 12 1 0.000502403 -0.000146414 -0.001456169 13 1 0.000084007 -0.000387116 0.000028258 14 1 0.000459536 0.000054242 0.000026000 15 1 0.000459536 0.000054242 -0.000026000 16 1 0.000084007 -0.000387116 -0.000028258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143011 RMS 0.001868414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004077731 RMS 0.000913893 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03526 0.00248 0.00748 0.00785 0.01299 Eigenvalues --- 0.01538 0.02533 0.03177 0.03329 0.03635 Eigenvalues --- 0.03966 0.04136 0.04414 0.05142 0.05415 Eigenvalues --- 0.05434 0.05563 0.05608 0.05658 0.06183 Eigenvalues --- 0.06491 0.07231 0.07791 0.10994 0.11007 Eigenvalues --- 0.12350 0.13622 0.20267 0.37682 0.37754 Eigenvalues --- 0.38209 0.38332 0.38569 0.38606 0.38817 Eigenvalues --- 0.38879 0.38888 0.38922 0.40921 0.46146 Eigenvalues --- 0.46429 0.55263 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 -0.59657 0.52408 0.17080 -0.17080 0.16094 D3 D35 D17 D36 D20 1 -0.16094 0.11593 -0.11593 0.10692 -0.10692 RFO step: Lambda0=2.044430805D-04 Lambda=-1.46668520D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03037906 RMS(Int)= 0.00143516 Iteration 2 RMS(Cart)= 0.00171875 RMS(Int)= 0.00036085 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00036085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036085 ClnCor: largest displacement from symmetrization is 1.07D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61473 0.00199 0.00000 0.01715 0.01716 2.63189 R2 4.40967 -0.00152 0.00000 -0.21198 -0.21194 4.19772 R3 2.05258 0.00016 0.00000 0.00129 0.00129 2.05387 R4 2.05183 0.00051 0.00000 0.00179 0.00179 2.05363 R5 2.62817 0.00273 0.00000 0.00369 0.00368 2.63186 R6 2.06237 -0.00003 0.00000 -0.00057 -0.00057 2.06180 R7 4.30562 -0.00408 0.00000 -0.11008 -0.11012 4.19550 R8 2.05212 0.00029 0.00000 0.00171 0.00171 2.05384 R9 2.05179 0.00045 0.00000 0.00179 0.00179 2.05358 R10 2.62817 0.00273 0.00000 0.00369 0.00368 2.63186 R11 2.05179 0.00045 0.00000 0.00179 0.00179 2.05358 R12 2.05212 0.00029 0.00000 0.00171 0.00171 2.05384 R13 2.61473 0.00199 0.00000 0.01715 0.01716 2.63189 R14 2.06237 -0.00003 0.00000 -0.00057 -0.00057 2.06180 R15 2.05183 0.00051 0.00000 0.00179 0.00179 2.05363 R16 2.05258 0.00016 0.00000 0.00129 0.00129 2.05387 A1 1.76781 0.00044 0.00000 0.03363 0.03409 1.80190 A2 2.09334 0.00029 0.00000 -0.00200 -0.00239 2.09095 A3 2.09168 0.00011 0.00000 -0.01345 -0.01428 2.07739 A4 1.78573 -0.00078 0.00000 -0.00639 -0.00670 1.77903 A5 1.55404 -0.00089 0.00000 0.02077 0.02099 1.57504 A6 2.00632 0.00013 0.00000 -0.00700 -0.00724 1.99909 A7 2.16545 -0.00240 0.00000 -0.02850 -0.02926 2.13619 A8 2.04013 0.00150 0.00000 0.00679 0.00556 2.04569 A9 2.04436 0.00068 0.00000 0.00218 0.00110 2.04545 A10 1.78701 0.00086 0.00000 0.01474 0.01532 1.80233 A11 2.09057 0.00007 0.00000 0.00074 0.00048 2.09105 A12 2.08610 -0.00019 0.00000 -0.00815 -0.00840 2.07770 A13 1.77488 -0.00056 0.00000 0.00262 0.00240 1.77728 A14 1.56363 -0.00009 0.00000 0.01188 0.01171 1.57534 A15 2.00615 -0.00001 0.00000 -0.00687 -0.00695 1.99920 A16 1.78701 0.00086 0.00000 0.01474 0.01532 1.80233 A17 1.56363 -0.00009 0.00000 0.01188 0.01171 1.57534 A18 1.77488 -0.00056 0.00000 0.00262 0.00240 1.77728 A19 2.08610 -0.00019 0.00000 -0.00815 -0.00840 2.07770 A20 2.09057 0.00007 0.00000 0.00074 0.00048 2.09105 A21 2.00615 -0.00001 0.00000 -0.00687 -0.00695 1.99920 A22 2.16545 -0.00240 0.00000 -0.02850 -0.02926 2.13619 A23 2.04436 0.00068 0.00000 0.00218 0.00110 2.04545 A24 2.04013 0.00150 0.00000 0.00679 0.00556 2.04569 A25 1.76781 0.00044 0.00000 0.03363 0.03409 1.80190 A26 1.55404 -0.00089 0.00000 0.02077 0.02099 1.57504 A27 1.78573 -0.00078 0.00000 -0.00639 -0.00670 1.77903 A28 2.09168 0.00011 0.00000 -0.01345 -0.01428 2.07739 A29 2.09334 0.00029 0.00000 -0.00200 -0.00239 2.09095 A30 2.00632 0.00013 0.00000 -0.00700 -0.00724 1.99909 D1 1.16027 -0.00025 0.00000 -0.03247 -0.03229 1.12798 D2 -1.69861 0.00053 0.00000 0.04796 0.04800 -1.65061 D3 3.10571 -0.00079 0.00000 -0.01778 -0.01765 3.08806 D4 0.24683 -0.00001 0.00000 0.06264 0.06264 0.30947 D5 -0.50550 0.00051 0.00000 -0.07358 -0.07329 -0.57879 D6 2.91881 0.00129 0.00000 0.00685 0.00700 2.92581 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09924 0.00005 0.00000 0.00592 0.00547 -2.09377 D9 2.17062 0.00018 0.00000 0.00880 0.00861 2.17923 D10 -2.17062 -0.00018 0.00000 -0.00880 -0.00861 -2.17923 D11 2.01333 -0.00014 0.00000 -0.00288 -0.00314 2.01018 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09924 -0.00005 0.00000 -0.00592 -0.00547 2.09377 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01333 0.00014 0.00000 0.00288 0.00314 -2.01018 D16 -1.16963 0.00002 0.00000 0.04151 0.04144 -1.12819 D17 -3.11381 0.00009 0.00000 0.02758 0.02737 -3.08644 D18 0.51739 0.00037 0.00000 0.06202 0.06190 0.57929 D19 1.68862 -0.00064 0.00000 -0.03843 -0.03818 1.65044 D20 -0.25556 -0.00057 0.00000 -0.05236 -0.05225 -0.30781 D21 -2.90754 -0.00029 0.00000 -0.01792 -0.01772 -2.92526 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09785 -0.00011 0.00000 -0.00367 -0.00361 2.09423 D24 -2.17094 -0.00019 0.00000 -0.00780 -0.00782 -2.17876 D25 2.17094 0.00019 0.00000 0.00780 0.00782 2.17876 D26 -2.01440 0.00008 0.00000 0.00413 0.00421 -2.01019 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09785 0.00011 0.00000 0.00367 0.00361 -2.09423 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01440 -0.00008 0.00000 -0.00413 -0.00421 2.01019 D31 1.16963 -0.00002 0.00000 -0.04151 -0.04144 1.12819 D32 -1.68862 0.00064 0.00000 0.03843 0.03818 -1.65044 D33 -0.51739 -0.00037 0.00000 -0.06202 -0.06190 -0.57929 D34 2.90754 0.00029 0.00000 0.01792 0.01772 2.92526 D35 3.11381 -0.00009 0.00000 -0.02758 -0.02737 3.08644 D36 0.25556 0.00057 0.00000 0.05236 0.05225 0.30781 D37 -1.16027 0.00025 0.00000 0.03247 0.03229 -1.12798 D38 0.50550 -0.00051 0.00000 0.07358 0.07329 0.57879 D39 -3.10571 0.00079 0.00000 0.01778 0.01765 -3.08806 D40 1.69861 -0.00053 0.00000 -0.04796 -0.04800 1.65061 D41 -2.91881 -0.00129 0.00000 -0.00685 -0.00700 -2.92581 D42 -0.24683 0.00001 0.00000 -0.06264 -0.06264 -0.30947 Item Value Threshold Converged? Maximum Force 0.004078 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.119152 0.001800 NO RMS Displacement 0.031678 0.001200 NO Predicted change in Energy=-7.086382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176898 1.220529 1.110669 2 6 0 -0.413225 -0.000003 1.429674 3 6 0 0.176988 -1.220320 1.110081 4 6 0 0.176988 -1.220320 -1.110081 5 6 0 -0.413225 -0.000003 -1.429674 6 6 0 0.176898 1.220529 -1.110669 7 1 0 -0.344079 2.147546 1.335361 8 1 0 -1.487688 -0.000226 1.619249 9 1 0 -1.487688 -0.000226 -1.619249 10 1 0 1.260757 1.299373 -1.115276 11 1 0 -0.344079 2.147546 -1.335361 12 1 0 1.260757 1.299373 1.115276 13 1 0 -0.344490 -2.147488 1.332911 14 1 0 1.260795 -1.299525 1.115024 15 1 0 1.260795 -1.299525 -1.115024 16 1 0 -0.344490 -2.147488 -1.332911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392734 0.000000 3 C 2.440849 1.392718 0.000000 4 C 3.299921 2.878868 2.220163 0.000000 5 C 2.879460 2.859349 2.878868 1.392718 0.000000 6 C 2.221339 2.879460 3.299921 2.440849 1.392734 7 H 1.086860 2.150731 3.415375 4.194547 3.501738 8 H 2.125968 1.091059 2.125800 3.421844 3.232708 9 H 3.422505 3.232708 3.421844 2.125800 1.091059 10 H 2.477055 3.311701 3.532085 2.742888 2.142298 11 H 2.667179 3.501738 4.194547 3.415375 2.150731 12 H 1.086733 2.142298 2.742888 3.532085 3.311701 13 H 3.415373 2.150762 1.086845 2.664543 3.499755 14 H 2.743269 2.142453 1.086708 2.476288 3.311583 15 H 3.532593 3.311583 2.476288 1.086708 2.142453 16 H 4.193622 3.499755 2.664543 1.086845 2.150762 6 7 8 9 10 6 C 0.000000 7 H 2.667179 0.000000 8 H 3.422505 2.449767 0.000000 9 H 2.125968 3.827595 3.238497 0.000000 10 H 1.086733 3.049675 4.089074 3.081703 0.000000 11 H 1.086860 2.670722 3.827595 2.449767 1.828479 12 H 2.477055 1.828479 3.081703 4.089074 2.230552 13 H 4.193622 4.295035 2.449413 3.825295 4.522309 14 H 3.532593 3.808736 3.081652 4.088836 3.424691 15 H 2.743269 4.523528 4.088836 3.081652 2.598898 16 H 3.415373 5.056381 3.825295 2.449413 3.808547 11 12 13 14 15 11 H 0.000000 12 H 3.049675 0.000000 13 H 5.056381 3.808547 0.000000 14 H 4.523528 2.598898 1.828511 0.000000 15 H 3.808736 3.424691 3.047681 2.230047 0.000000 16 H 4.295035 4.522309 2.665821 3.047681 1.828511 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371584 1.176001 1.110669 2 6 0 -0.371584 -0.179707 1.429674 3 6 0 0.690968 -1.021436 1.110081 4 6 0 0.690968 -1.021436 -1.110081 5 6 0 -0.371584 -0.179707 -1.429674 6 6 0 -0.371584 1.176001 -1.110669 7 1 0 -1.244133 1.783812 1.335361 8 1 0 -1.338817 -0.647607 1.619249 9 1 0 -1.338817 -0.647607 -1.619249 10 1 0 0.569886 1.718773 -1.115276 11 1 0 -1.244133 1.783812 -1.335361 12 1 0 0.569886 1.718773 1.115276 13 1 0 0.625071 -2.083150 1.332911 14 1 0 1.701187 -0.620976 1.115024 15 1 0 1.701187 -0.620976 -1.115024 16 1 0 0.625071 -2.083150 -1.332911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4396494 3.5427671 2.2703326 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8613099408 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543060464 A.U. after 15 cycles Convg = 0.3734D-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 -0.000100045 -0.000135807 -0.000534238 2 6 0.000203702 0.000046965 0.000554950 3 6 -0.000113084 0.000029433 -0.000585195 4 6 -0.000113084 0.000029433 0.000585195 5 6 0.000203702 0.000046965 -0.000554950 6 6 -0.000100045 -0.000135807 0.000534238 7 1 0.000004840 0.000022871 -0.000055396 8 1 -0.000029808 0.000033160 -0.000194834 9 1 -0.000029808 0.000033160 0.000194834 10 1 0.000004460 0.000015637 -0.000036319 11 1 0.000004840 0.000022871 0.000055396 12 1 0.000004460 0.000015637 0.000036319 13 1 0.000019720 -0.000014446 0.000034096 14 1 0.000010215 0.000002187 0.000016872 15 1 0.000010215 0.000002187 -0.000016872 16 1 0.000019720 -0.000014446 -0.000034096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585195 RMS 0.000211043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000400825 RMS 0.000069198 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03379 0.00248 0.00748 0.00756 0.01300 Eigenvalues --- 0.01447 0.02536 0.03178 0.03329 0.03601 Eigenvalues --- 0.03969 0.04138 0.04417 0.05153 0.05416 Eigenvalues --- 0.05511 0.05565 0.05574 0.05660 0.06182 Eigenvalues --- 0.06633 0.07236 0.07827 0.11008 0.11043 Eigenvalues --- 0.12411 0.13657 0.20296 0.37651 0.37754 Eigenvalues --- 0.38209 0.38333 0.38542 0.38599 0.38817 Eigenvalues --- 0.38879 0.38888 0.38925 0.40891 0.46158 Eigenvalues --- 0.46438 0.55112 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.58767 -0.54130 -0.15932 0.15932 -0.15437 D3 D35 D17 D36 D20 1 0.15437 -0.11633 0.11633 -0.11206 0.11206 RFO step: Lambda0=4.370739576D-09 Lambda=-3.98692989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528859 RMS(Int)= 0.00002235 Iteration 2 RMS(Cart)= 0.00001835 RMS(Int)= 0.00001445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001445 ClnCor: largest displacement from symmetrization is 8.93D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63189 -0.00009 0.00000 0.00110 0.00110 2.63298 R2 4.19772 -0.00040 0.00000 -0.03565 -0.03565 4.16207 R3 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R4 2.05363 0.00000 0.00000 0.00024 0.00024 2.05387 R5 2.63186 0.00000 0.00000 0.00114 0.00114 2.63300 R6 2.06180 0.00000 0.00000 0.00010 0.00010 2.06190 R7 4.19550 -0.00033 0.00000 -0.03141 -0.03141 4.16409 R8 2.05384 0.00001 0.00000 0.00032 0.00032 2.05416 R9 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R10 2.63186 0.00000 0.00000 0.00114 0.00114 2.63300 R11 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R12 2.05384 0.00001 0.00000 0.00032 0.00032 2.05416 R13 2.63189 -0.00009 0.00000 0.00110 0.00110 2.63298 R14 2.06180 0.00000 0.00000 0.00010 0.00010 2.06190 R15 2.05363 0.00000 0.00000 0.00024 0.00024 2.05387 R16 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 A1 1.80190 0.00005 0.00000 0.00564 0.00565 1.80755 A2 2.09095 0.00001 0.00000 -0.00143 -0.00145 2.08950 A3 2.07739 -0.00001 0.00000 -0.00168 -0.00171 2.07568 A4 1.77903 -0.00006 0.00000 -0.00049 -0.00049 1.77854 A5 1.57504 0.00001 0.00000 0.00537 0.00537 1.58041 A6 1.99909 -0.00001 0.00000 -0.00225 -0.00226 1.99682 A7 2.13619 -0.00006 0.00000 -0.00302 -0.00305 2.13314 A8 2.04569 -0.00002 0.00000 -0.00122 -0.00126 2.04443 A9 2.04545 0.00003 0.00000 -0.00065 -0.00069 2.04476 A10 1.80233 0.00003 0.00000 0.00481 0.00482 1.80715 A11 2.09105 0.00000 0.00000 -0.00155 -0.00158 2.08947 A12 2.07770 -0.00002 0.00000 -0.00219 -0.00223 2.07547 A13 1.77728 0.00000 0.00000 0.00247 0.00247 1.77975 A14 1.57534 0.00000 0.00000 0.00464 0.00465 1.57999 A15 1.99920 -0.00001 0.00000 -0.00232 -0.00234 1.99686 A16 1.80233 0.00003 0.00000 0.00481 0.00482 1.80715 A17 1.57534 0.00000 0.00000 0.00464 0.00465 1.57999 A18 1.77728 0.00000 0.00000 0.00247 0.00247 1.77975 A19 2.07770 -0.00002 0.00000 -0.00219 -0.00223 2.07547 A20 2.09105 0.00000 0.00000 -0.00155 -0.00158 2.08947 A21 1.99920 -0.00001 0.00000 -0.00232 -0.00234 1.99686 A22 2.13619 -0.00006 0.00000 -0.00302 -0.00305 2.13314 A23 2.04545 0.00003 0.00000 -0.00065 -0.00069 2.04476 A24 2.04569 -0.00002 0.00000 -0.00122 -0.00126 2.04443 A25 1.80190 0.00005 0.00000 0.00564 0.00565 1.80755 A26 1.57504 0.00001 0.00000 0.00537 0.00537 1.58041 A27 1.77903 -0.00006 0.00000 -0.00049 -0.00049 1.77854 A28 2.07739 -0.00001 0.00000 -0.00168 -0.00171 2.07568 A29 2.09095 0.00001 0.00000 -0.00143 -0.00145 2.08950 A30 1.99909 -0.00001 0.00000 -0.00225 -0.00226 1.99682 D1 1.12798 -0.00005 0.00000 -0.00921 -0.00920 1.11877 D2 -1.65061 0.00007 0.00000 0.00622 0.00621 -1.64440 D3 3.08806 -0.00009 0.00000 -0.00648 -0.00648 3.08157 D4 0.30947 0.00004 0.00000 0.00894 0.00893 0.31840 D5 -0.57879 -0.00009 0.00000 -0.01839 -0.01838 -0.59717 D6 2.92581 0.00003 0.00000 -0.00297 -0.00297 2.92284 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09377 0.00000 0.00000 -0.00053 -0.00054 -2.09431 D9 2.17923 0.00001 0.00000 0.00057 0.00057 2.17980 D10 -2.17923 -0.00001 0.00000 -0.00057 -0.00057 -2.17980 D11 2.01018 -0.00001 0.00000 -0.00110 -0.00111 2.00907 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09377 0.00000 0.00000 0.00053 0.00054 2.09431 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01018 0.00001 0.00000 0.00110 0.00111 -2.00907 D16 -1.12819 0.00006 0.00000 0.00962 0.00962 -1.11858 D17 -3.08644 0.00004 0.00000 0.00385 0.00385 -3.08259 D18 0.57929 0.00008 0.00000 0.01729 0.01728 0.59658 D19 1.65044 -0.00007 0.00000 -0.00591 -0.00591 1.64453 D20 -0.30781 -0.00010 0.00000 -0.01168 -0.01168 -0.31949 D21 -2.92526 -0.00006 0.00000 0.00176 0.00175 -2.92351 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09423 -0.00001 0.00000 -0.00032 -0.00031 2.09392 D24 -2.17876 -0.00002 0.00000 -0.00136 -0.00136 -2.18012 D25 2.17876 0.00002 0.00000 0.00136 0.00136 2.18012 D26 -2.01019 0.00000 0.00000 0.00104 0.00105 -2.00914 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09423 0.00001 0.00000 0.00032 0.00031 -2.09392 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01019 0.00000 0.00000 -0.00104 -0.00105 2.00914 D31 1.12819 -0.00006 0.00000 -0.00962 -0.00962 1.11858 D32 -1.65044 0.00007 0.00000 0.00591 0.00591 -1.64453 D33 -0.57929 -0.00008 0.00000 -0.01729 -0.01728 -0.59658 D34 2.92526 0.00006 0.00000 -0.00176 -0.00175 2.92351 D35 3.08644 -0.00004 0.00000 -0.00385 -0.00385 3.08259 D36 0.30781 0.00010 0.00000 0.01168 0.01168 0.31949 D37 -1.12798 0.00005 0.00000 0.00921 0.00920 -1.11877 D38 0.57879 0.00009 0.00000 0.01839 0.01838 0.59717 D39 -3.08806 0.00009 0.00000 0.00648 0.00648 -3.08157 D40 1.65061 -0.00007 0.00000 -0.00622 -0.00621 1.64440 D41 -2.92581 -0.00003 0.00000 0.00297 0.00297 -2.92284 D42 -0.30947 -0.00004 0.00000 -0.00894 -0.00893 -0.31840 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.018753 0.001800 NO RMS Displacement 0.005290 0.001200 NO Predicted change in Energy=-2.003169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176679 1.219791 1.101237 2 6 0 -0.412051 -0.000014 1.428035 3 6 0 0.176523 -1.220047 1.101771 4 6 0 0.176523 -1.220047 -1.101771 5 6 0 -0.412051 -0.000014 -1.428035 6 6 0 0.176679 1.219791 -1.101237 7 1 0 -0.344537 2.146964 1.325437 8 1 0 -1.487168 0.000280 1.614176 9 1 0 -1.487168 0.000280 -1.614176 10 1 0 1.260528 1.299980 -1.111680 11 1 0 -0.344537 2.146964 -1.325437 12 1 0 1.260528 1.299980 1.111680 13 1 0 -0.344427 -2.147065 1.327258 14 1 0 1.260408 -1.300003 1.111766 15 1 0 1.260408 -1.300003 -1.111766 16 1 0 -0.344427 -2.147065 -1.327258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393315 0.000000 3 C 2.439838 1.393323 0.000000 4 C 3.287256 2.869637 2.203542 0.000000 5 C 2.869102 2.856070 2.869637 1.393323 0.000000 6 C 2.202474 2.869102 3.287256 2.439838 1.393315 7 H 1.087005 2.150488 3.414424 4.183253 3.492231 8 H 2.125724 1.091111 2.125941 3.410782 3.226596 9 H 3.410141 3.226596 3.410782 2.125941 1.091111 10 H 2.465393 3.307214 3.524907 2.743301 2.141865 11 H 2.649540 3.492231 4.183253 3.414424 2.150488 12 H 1.086862 2.141865 2.743301 3.524907 3.307214 13 H 3.414434 2.150479 1.087013 2.651591 3.493715 14 H 2.742980 2.141756 1.086876 2.465957 3.307216 15 H 3.524374 3.307216 2.465957 1.086876 2.141756 16 H 4.183882 3.493715 2.651591 1.087013 2.150479 6 7 8 9 10 6 C 0.000000 7 H 2.649540 0.000000 8 H 3.410141 2.448923 0.000000 9 H 2.125724 3.815125 3.228352 0.000000 10 H 1.086862 3.038611 4.082811 3.080837 0.000000 11 H 1.087005 2.650874 3.815125 2.448923 1.827377 12 H 2.465393 1.827377 3.080837 4.082811 2.223361 13 H 4.183882 4.294030 2.449341 3.816934 4.517347 14 H 3.524374 3.808291 3.080962 4.082973 3.421056 15 H 2.742980 4.516346 4.082973 3.080962 2.599983 16 H 3.414434 5.047324 3.816934 2.449341 3.808475 11 12 13 14 15 11 H 0.000000 12 H 3.038611 0.000000 13 H 5.047324 3.808475 0.000000 14 H 4.516346 2.599983 1.827416 0.000000 15 H 3.808291 3.421056 3.040041 2.223531 0.000000 16 H 4.294030 4.517347 2.654516 3.040041 1.827416 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689488 1.021761 1.101237 2 6 0 -0.370776 0.178927 1.428035 3 6 0 -0.370776 -1.175658 1.101771 4 6 0 -0.370776 -1.175658 -1.101771 5 6 0 -0.370776 0.178927 -1.428035 6 6 0 0.689488 1.021761 -1.101237 7 1 0 0.622906 2.083308 1.325437 8 1 0 -1.338972 0.646336 1.614176 9 1 0 -1.338972 0.646336 -1.614176 10 1 0 1.700520 0.623046 -1.111680 11 1 0 0.622906 2.083308 -1.325437 12 1 0 1.700520 0.623046 1.111680 13 1 0 -1.242775 -1.784239 1.327258 14 1 0 0.570704 -1.718626 1.111766 15 1 0 0.570704 -1.718626 -1.111766 16 1 0 -1.242775 -1.784239 -1.327258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434273 3.5737370 2.2832970 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2314664552 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543078616 A.U. after 12 cycles Convg = 0.1712D-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 0.000026479 0.000133666 -0.000009266 2 6 -0.000055464 -0.000043432 0.000112087 3 6 0.000015055 -0.000021340 -0.000002545 4 6 0.000015055 -0.000021340 0.000002545 5 6 -0.000055464 -0.000043432 -0.000112087 6 6 0.000026479 0.000133666 0.000009266 7 1 0.000017220 -0.000013065 0.000069690 8 1 -0.000006885 -0.000039968 -0.000025539 9 1 -0.000006885 -0.000039968 0.000025539 10 1 -0.000001114 -0.000011003 -0.000010501 11 1 0.000017220 -0.000013065 -0.000069690 12 1 -0.000001114 -0.000011003 0.000010501 13 1 0.000012932 0.000003802 0.000008111 14 1 -0.000008224 -0.000008660 0.000044980 15 1 -0.000008224 -0.000008660 -0.000044980 16 1 0.000012932 0.000003802 -0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133666 RMS 0.000044317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136187 RMS 0.000031143 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03442 0.00248 0.00748 0.00777 0.01300 Eigenvalues --- 0.01766 0.02536 0.03161 0.03329 0.03681 Eigenvalues --- 0.03969 0.04138 0.04417 0.05142 0.05368 Eigenvalues --- 0.05416 0.05565 0.05660 0.05930 0.06196 Eigenvalues --- 0.06376 0.07241 0.07807 0.11008 0.11044 Eigenvalues --- 0.12444 0.13657 0.21119 0.37589 0.37754 Eigenvalues --- 0.38209 0.38333 0.38512 0.38596 0.38817 Eigenvalues --- 0.38880 0.38888 0.38939 0.40904 0.46160 Eigenvalues --- 0.46438 0.55304 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 -0.60148 0.53492 0.15227 -0.15227 0.14575 D3 D35 D17 D36 D20 1 -0.14575 0.11844 -0.11844 0.11285 -0.11285 RFO step: Lambda0=3.816476336D-10 Lambda=-9.75476782D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077115 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00013 0.00000 0.00011 0.00011 2.63309 R2 4.16207 0.00014 0.00000 0.00360 0.00360 4.16567 R3 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R4 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R5 2.63300 0.00003 0.00000 -0.00001 -0.00001 2.63299 R6 2.06190 0.00000 0.00000 0.00003 0.00003 2.06193 R7 4.16409 0.00007 0.00000 0.00238 0.00238 4.16647 R8 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R9 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R10 2.63300 0.00003 0.00000 -0.00001 -0.00001 2.63299 R11 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R12 2.05416 -0.00001 0.00000 -0.00002 -0.00002 2.05413 R13 2.63298 0.00013 0.00000 0.00011 0.00011 2.63309 R14 2.06190 0.00000 0.00000 0.00003 0.00003 2.06193 R15 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R16 2.05414 -0.00001 0.00000 -0.00002 -0.00002 2.05413 A1 1.80755 -0.00001 0.00000 -0.00047 -0.00047 1.80708 A2 2.08950 -0.00001 0.00000 -0.00011 -0.00011 2.08940 A3 2.07568 -0.00001 0.00000 -0.00011 -0.00011 2.07558 A4 1.77854 0.00005 0.00000 0.00095 0.00095 1.77950 A5 1.58041 0.00001 0.00000 -0.00009 -0.00009 1.58032 A6 1.99682 0.00000 0.00000 0.00002 0.00002 1.99684 A7 2.13314 -0.00001 0.00000 0.00035 0.00035 2.13349 A8 2.04443 0.00003 0.00000 0.00010 0.00010 2.04453 A9 2.04476 -0.00003 0.00000 -0.00026 -0.00026 2.04450 A10 1.80715 0.00001 0.00000 -0.00022 -0.00022 1.80693 A11 2.08947 -0.00001 0.00000 -0.00005 -0.00005 2.08942 A12 2.07547 -0.00001 0.00000 0.00013 0.00013 2.07560 A13 1.77975 0.00000 0.00000 -0.00007 -0.00007 1.77968 A14 1.57999 0.00002 0.00000 0.00024 0.00024 1.58023 A15 1.99686 -0.00001 0.00000 -0.00003 -0.00003 1.99682 A16 1.80715 0.00001 0.00000 -0.00022 -0.00022 1.80693 A17 1.57999 0.00002 0.00000 0.00024 0.00024 1.58023 A18 1.77975 0.00000 0.00000 -0.00007 -0.00007 1.77968 A19 2.07547 -0.00001 0.00000 0.00013 0.00013 2.07560 A20 2.08947 -0.00001 0.00000 -0.00005 -0.00005 2.08942 A21 1.99686 -0.00001 0.00000 -0.00003 -0.00003 1.99682 A22 2.13314 -0.00001 0.00000 0.00035 0.00035 2.13349 A23 2.04476 -0.00003 0.00000 -0.00026 -0.00026 2.04450 A24 2.04443 0.00003 0.00000 0.00010 0.00010 2.04453 A25 1.80755 -0.00001 0.00000 -0.00047 -0.00047 1.80708 A26 1.58041 0.00001 0.00000 -0.00009 -0.00009 1.58032 A27 1.77854 0.00005 0.00000 0.00095 0.00095 1.77950 A28 2.07568 -0.00001 0.00000 -0.00011 -0.00011 2.07558 A29 2.08950 -0.00001 0.00000 -0.00011 -0.00011 2.08940 A30 1.99682 0.00000 0.00000 0.00002 0.00002 1.99684 D1 1.11877 -0.00001 0.00000 0.00048 0.00048 1.11925 D2 -1.64440 0.00001 0.00000 -0.00002 -0.00002 -1.64442 D3 3.08157 0.00004 0.00000 0.00129 0.00129 3.08286 D4 0.31840 0.00005 0.00000 0.00079 0.00079 0.31919 D5 -0.59717 -0.00001 0.00000 0.00090 0.00090 -0.59627 D6 2.92284 0.00000 0.00000 0.00040 0.00040 2.92324 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09431 0.00001 0.00000 0.00021 0.00021 -2.09411 D9 2.17980 0.00000 0.00000 0.00010 0.00010 2.17990 D10 -2.17980 0.00000 0.00000 -0.00010 -0.00010 -2.17990 D11 2.00907 0.00001 0.00000 0.00010 0.00010 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09431 -0.00001 0.00000 -0.00021 -0.00021 2.09411 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00907 -0.00001 0.00000 -0.00010 -0.00010 -2.00918 D16 -1.11858 0.00000 0.00000 -0.00060 -0.00060 -1.11918 D17 -3.08259 -0.00001 0.00000 -0.00033 -0.00033 -3.08292 D18 0.59658 0.00003 0.00000 -0.00041 -0.00041 0.59616 D19 1.64453 -0.00001 0.00000 -0.00003 -0.00003 1.64450 D20 -0.31949 -0.00001 0.00000 0.00025 0.00025 -0.31924 D21 -2.92351 0.00003 0.00000 0.00016 0.00016 -2.92334 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09392 0.00000 0.00000 0.00017 0.00017 2.09409 D24 -2.18012 0.00000 0.00000 0.00018 0.00018 -2.17994 D25 2.18012 0.00000 0.00000 -0.00018 -0.00018 2.17994 D26 -2.00914 0.00000 0.00000 -0.00001 -0.00001 -2.00916 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09392 0.00000 0.00000 -0.00017 -0.00017 -2.09409 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00914 0.00000 0.00000 0.00001 0.00001 2.00916 D31 1.11858 0.00000 0.00000 0.00060 0.00060 1.11918 D32 -1.64453 0.00001 0.00000 0.00003 0.00003 -1.64450 D33 -0.59658 -0.00003 0.00000 0.00041 0.00041 -0.59616 D34 2.92351 -0.00003 0.00000 -0.00016 -0.00016 2.92334 D35 3.08259 0.00001 0.00000 0.00033 0.00033 3.08292 D36 0.31949 0.00001 0.00000 -0.00025 -0.00025 0.31924 D37 -1.11877 0.00001 0.00000 -0.00048 -0.00048 -1.11925 D38 0.59717 0.00001 0.00000 -0.00090 -0.00090 0.59627 D39 -3.08157 -0.00004 0.00000 -0.00129 -0.00129 -3.08286 D40 1.64440 -0.00001 0.00000 0.00002 0.00002 1.64442 D41 -2.92284 0.00000 0.00000 -0.00040 -0.00040 -2.92324 D42 -0.31840 -0.00005 0.00000 -0.00079 -0.00079 -0.31919 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003715 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-4.875474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176659 1.220038 1.102189 2 6 0 -0.412065 -0.000003 1.428361 3 6 0 0.176575 -1.220079 1.102402 4 6 0 0.176575 -1.220079 -1.102402 5 6 0 -0.412065 -0.000003 -1.428361 6 6 0 0.176659 1.220038 -1.102189 7 1 0 -0.344428 2.147028 1.327403 8 1 0 -1.487226 0.000019 1.614323 9 1 0 -1.487226 0.000019 -1.614323 10 1 0 1.260522 1.300089 -1.112534 11 1 0 -0.344428 2.147028 -1.327403 12 1 0 1.260522 1.300089 1.112534 13 1 0 -0.344517 -2.147022 1.327809 14 1 0 1.260436 -1.300183 1.112655 15 1 0 1.260436 -1.300183 -1.112655 16 1 0 -0.344517 -2.147022 -1.327809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393372 0.000000 3 C 2.440116 1.393317 0.000000 4 C 3.288524 2.870512 2.204803 0.000000 5 C 2.870327 2.856722 2.870512 1.393317 0.000000 6 C 2.204378 2.870327 3.288524 2.440116 1.393372 7 H 1.086998 2.150467 3.414597 4.184830 3.494073 8 H 2.125851 1.091125 2.125780 3.411373 3.227057 9 H 3.411216 3.227057 3.411373 2.125780 1.091125 10 H 2.467015 3.308162 3.525922 2.743409 2.141853 11 H 2.652123 3.494073 4.184830 3.414597 2.150467 12 H 1.086864 2.141853 2.743409 3.525922 3.308162 13 H 3.414619 2.150434 1.087000 2.652675 3.494385 14 H 2.743391 2.141821 1.086865 2.467316 3.308246 15 H 3.525850 3.308246 2.467316 1.086865 2.141821 16 H 4.184926 3.494385 2.652675 1.087000 2.150434 6 7 8 9 10 6 C 0.000000 7 H 2.652123 0.000000 8 H 3.411216 2.449073 0.000000 9 H 2.125851 3.816986 3.228646 0.000000 10 H 1.086864 3.040799 4.083632 3.080924 0.000000 11 H 1.086998 2.654806 3.816986 2.449073 1.827385 12 H 2.467015 1.827385 3.080924 4.083632 2.225069 13 H 4.184926 4.294050 2.449013 3.817291 4.518186 14 H 3.525850 3.808538 3.080884 4.083697 3.422409 15 H 2.743391 4.518045 4.083697 3.080884 2.600272 16 H 3.414619 5.048664 3.817291 2.449013 3.808552 11 12 13 14 15 11 H 0.000000 12 H 3.040799 0.000000 13 H 5.048664 3.808552 0.000000 14 H 4.518045 2.600272 1.827375 0.000000 15 H 3.808538 3.422409 3.041196 2.225311 0.000000 16 H 4.294050 4.518186 2.655617 3.041196 1.827375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176974 1.220058 1.102189 2 6 0 -0.411709 -0.000003 1.428361 3 6 0 0.176974 -1.220058 1.102402 4 6 0 0.176974 -1.220058 -1.102402 5 6 0 -0.411709 -0.000003 -1.428361 6 6 0 0.176974 1.220058 -1.102189 7 1 0 -0.344145 2.147030 1.327403 8 1 0 -1.486870 -0.000017 1.614323 9 1 0 -1.486870 -0.000017 -1.614323 10 1 0 1.260833 1.300147 -1.112534 11 1 0 -0.344145 2.147030 -1.327403 12 1 0 1.260833 1.300147 1.112534 13 1 0 -0.344087 -2.147020 1.327809 14 1 0 1.260837 -1.300125 1.112655 15 1 0 1.260837 -1.300125 -1.112655 16 1 0 -0.344087 -2.147020 -1.327809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426857 3.5704734 2.2817890 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1860386915 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092721 A.U. after 11 cycles Convg = 0.5482D-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 -0.000004542 -0.000003219 0.000054718 2 6 0.000011316 -0.000011191 -0.000092815 3 6 0.000000623 0.000009629 0.000108679 4 6 0.000000623 0.000009629 -0.000108679 5 6 0.000011316 -0.000011191 0.000092815 6 6 -0.000004542 -0.000003219 -0.000054718 7 1 0.000000587 -0.000002749 0.000009664 8 1 0.000002827 0.000003195 0.000027286 9 1 0.000002827 0.000003195 -0.000027286 10 1 -0.000003861 0.000000379 -0.000006914 11 1 0.000000587 -0.000002749 -0.000009664 12 1 -0.000003861 0.000000379 0.000006914 13 1 -0.000003625 0.000003393 -0.000003638 14 1 -0.000003325 0.000000564 -0.000006411 15 1 -0.000003325 0.000000564 0.000006411 16 1 -0.000003625 0.000003393 0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108679 RMS 0.000032155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060452 RMS 0.000011572 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02904 -0.00550 0.00248 0.00748 0.01300 Eigenvalues --- 0.01732 0.02536 0.03173 0.03329 0.03731 Eigenvalues --- 0.03969 0.04138 0.04417 0.04706 0.05273 Eigenvalues --- 0.05416 0.05565 0.05660 0.05761 0.06183 Eigenvalues --- 0.06435 0.07243 0.07697 0.11008 0.11044 Eigenvalues --- 0.12476 0.13657 0.22096 0.37574 0.37754 Eigenvalues --- 0.38209 0.38333 0.38483 0.38597 0.38817 Eigenvalues --- 0.38881 0.38888 0.38968 0.40918 0.46160 Eigenvalues --- 0.46438 0.55697 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.62310 -0.50294 -0.18034 0.18034 -0.15182 D3 A25 A1 D35 D17 1 0.15181 0.12212 0.12212 -0.11361 0.11361 RFO step: Lambda0=1.690010101D-08 Lambda=-5.49838539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03170660 RMS(Int)= 0.00091964 Iteration 2 RMS(Cart)= 0.00106875 RMS(Int)= 0.00046690 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00046690 ClnCor: largest displacement from symmetrization is 4.42D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00001 0.00000 -0.00847 -0.00847 2.62462 R2 4.16567 0.00004 0.00000 0.20406 0.20407 4.36974 R3 2.05413 0.00000 0.00000 -0.00158 -0.00158 2.05255 R4 2.05387 0.00000 0.00000 -0.00158 -0.00158 2.05229 R5 2.63299 -0.00002 0.00000 -0.00958 -0.00958 2.62341 R6 2.06193 0.00000 0.00000 -0.00042 -0.00042 2.06150 R7 4.16647 0.00006 0.00000 0.19397 0.19396 4.36043 R8 2.05413 0.00000 0.00000 -0.00194 -0.00194 2.05219 R9 2.05388 0.00000 0.00000 -0.00187 -0.00187 2.05200 R10 2.63299 -0.00002 0.00000 -0.00958 -0.00958 2.62341 R11 2.05388 0.00000 0.00000 -0.00187 -0.00187 2.05200 R12 2.05413 0.00000 0.00000 -0.00194 -0.00194 2.05219 R13 2.63309 -0.00001 0.00000 -0.00847 -0.00847 2.62462 R14 2.06193 0.00000 0.00000 -0.00042 -0.00042 2.06150 R15 2.05387 0.00000 0.00000 -0.00158 -0.00158 2.05229 R16 2.05413 0.00000 0.00000 -0.00158 -0.00158 2.05255 A1 1.80708 -0.00001 0.00000 -0.03170 -0.03128 1.77579 A2 2.08940 0.00000 0.00000 0.00659 0.00620 2.09559 A3 2.07558 0.00000 0.00000 0.01068 0.00964 2.08522 A4 1.77950 0.00001 0.00000 0.00605 0.00594 1.78544 A5 1.58032 0.00001 0.00000 -0.02815 -0.02814 1.55218 A6 1.99684 0.00000 0.00000 0.01087 0.01059 2.00743 A7 2.13349 0.00003 0.00000 0.02271 0.02163 2.15512 A8 2.04453 -0.00001 0.00000 0.00312 0.00178 2.04631 A9 2.04450 -0.00001 0.00000 0.00367 0.00234 2.04684 A10 1.80693 -0.00001 0.00000 -0.02963 -0.02922 1.77770 A11 2.08942 0.00000 0.00000 0.00810 0.00727 2.09669 A12 2.07560 0.00000 0.00000 0.01461 0.01352 2.08912 A13 1.77968 0.00000 0.00000 -0.01005 -0.01015 1.76953 A14 1.58023 0.00000 0.00000 -0.02756 -0.02743 1.55280 A15 1.99682 0.00000 0.00000 0.01243 0.01173 2.00855 A16 1.80693 -0.00001 0.00000 -0.02963 -0.02922 1.77770 A17 1.58023 0.00000 0.00000 -0.02756 -0.02743 1.55280 A18 1.77968 0.00000 0.00000 -0.01005 -0.01015 1.76953 A19 2.07560 0.00000 0.00000 0.01461 0.01352 2.08912 A20 2.08942 0.00000 0.00000 0.00810 0.00727 2.09669 A21 1.99682 0.00000 0.00000 0.01243 0.01173 2.00855 A22 2.13349 0.00003 0.00000 0.02271 0.02163 2.15512 A23 2.04450 -0.00001 0.00000 0.00368 0.00234 2.04684 A24 2.04453 -0.00001 0.00000 0.00312 0.00178 2.04631 A25 1.80708 -0.00001 0.00000 -0.03170 -0.03128 1.77579 A26 1.58032 0.00001 0.00000 -0.02815 -0.02814 1.55218 A27 1.77950 0.00001 0.00000 0.00605 0.00594 1.78544 A28 2.07558 0.00000 0.00000 0.01068 0.00964 2.08522 A29 2.08940 0.00000 0.00000 0.00659 0.00620 2.09559 A30 1.99684 0.00000 0.00000 0.01087 0.01059 2.00743 D1 1.11925 0.00001 0.00000 0.05183 0.05191 1.17117 D2 -1.64442 -0.00001 0.00000 -0.03695 -0.03703 -1.68145 D3 3.08286 0.00001 0.00000 0.03995 0.04000 3.12287 D4 0.31919 0.00000 0.00000 -0.04883 -0.04894 0.27024 D5 -0.59627 0.00001 0.00000 0.10061 0.10083 -0.49544 D6 2.92324 -0.00001 0.00000 0.01183 0.01188 2.93512 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09411 0.00000 0.00000 0.00163 0.00113 -2.09298 D9 2.17990 0.00000 0.00000 -0.00350 -0.00370 2.17620 D10 -2.17990 0.00000 0.00000 0.00350 0.00370 -2.17620 D11 2.00918 0.00000 0.00000 0.00513 0.00483 2.01401 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09411 0.00000 0.00000 -0.00163 -0.00113 2.09298 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00918 0.00000 0.00000 -0.00513 -0.00483 -2.01401 D16 -1.11918 -0.00001 0.00000 -0.05286 -0.05293 -1.17211 D17 -3.08292 0.00000 0.00000 -0.02302 -0.02300 -3.10592 D18 0.59616 -0.00001 0.00000 -0.09844 -0.09877 0.49740 D19 1.64450 0.00001 0.00000 0.03581 0.03593 1.68043 D20 -0.31924 0.00001 0.00000 0.06565 0.06586 -0.25338 D21 -2.92334 0.00000 0.00000 -0.00977 -0.00991 -2.93325 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09409 0.00000 0.00000 0.00295 0.00323 2.09732 D24 -2.17994 0.00000 0.00000 0.00805 0.00811 -2.17184 D25 2.17994 0.00000 0.00000 -0.00805 -0.00811 2.17184 D26 -2.00916 0.00000 0.00000 -0.00510 -0.00488 -2.01403 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09409 0.00000 0.00000 -0.00295 -0.00323 -2.09732 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00916 0.00000 0.00000 0.00510 0.00488 2.01403 D31 1.11918 0.00001 0.00000 0.05286 0.05293 1.17211 D32 -1.64450 -0.00001 0.00000 -0.03581 -0.03593 -1.68043 D33 -0.59616 0.00001 0.00000 0.09844 0.09877 -0.49740 D34 2.92334 0.00000 0.00000 0.00977 0.00991 2.93325 D35 3.08292 0.00000 0.00000 0.02302 0.02300 3.10592 D36 0.31924 -0.00001 0.00000 -0.06565 -0.06586 0.25338 D37 -1.11925 -0.00001 0.00000 -0.05183 -0.05191 -1.17117 D38 0.59627 -0.00001 0.00000 -0.10061 -0.10083 0.49544 D39 -3.08286 -0.00001 0.00000 -0.03995 -0.04000 -3.12287 D40 1.64442 0.00001 0.00000 0.03695 0.03703 1.68145 D41 -2.92324 0.00001 0.00000 -0.01183 -0.01188 -2.93512 D42 -0.31919 0.00000 0.00000 0.04883 0.04894 -0.27024 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.113632 0.001800 NO RMS Displacement 0.032405 0.001200 NO Predicted change in Energy=-4.824989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177456 1.223946 1.156184 2 6 0 -0.414667 -0.000175 1.438915 3 6 0 0.179160 -1.222166 1.153720 4 6 0 0.179160 -1.222166 -1.153720 5 6 0 -0.414667 -0.000175 -1.438915 6 6 0 0.177456 1.223946 -1.156184 7 1 0 -0.345108 2.147610 1.387535 8 1 0 -1.485841 -0.000970 1.645438 9 1 0 -1.485841 -0.000970 -1.645438 10 1 0 1.260509 1.301676 -1.135964 11 1 0 -0.345108 2.147610 -1.387535 12 1 0 1.260509 1.301676 1.135964 13 1 0 -0.347425 -2.147409 1.368122 14 1 0 1.261872 -1.302625 1.134181 15 1 0 1.261872 -1.302625 -1.134181 16 1 0 -0.347425 -2.147409 -1.368122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388891 0.000000 3 C 2.446114 1.388247 0.000000 4 C 3.364391 2.927054 2.307440 0.000000 5 C 2.929782 2.877829 2.927054 1.388247 0.000000 6 C 2.312369 2.929782 3.364391 2.446114 1.388891 7 H 1.086163 2.149525 3.418321 4.253025 3.550582 8 H 2.122815 1.090901 2.122577 3.478338 3.265064 9 H 3.480814 3.265064 3.478338 2.122577 1.090901 10 H 2.536334 3.336320 3.575157 2.745799 2.143084 11 H 2.756217 3.550582 4.253025 3.418321 2.149525 12 H 1.086027 2.143084 2.745799 3.575157 3.336320 13 H 3.418546 2.149453 1.085971 2.737344 3.534769 14 H 2.749546 2.144766 1.085873 2.532435 3.335863 15 H 3.578448 3.335863 2.532435 1.085873 2.144766 16 H 4.244250 3.534769 2.737344 1.085971 2.149453 6 7 8 9 10 6 C 0.000000 7 H 2.756217 0.000000 8 H 3.480814 2.446259 0.000000 9 H 2.122815 3.888006 3.290876 0.000000 10 H 1.086027 3.108320 4.120136 3.082026 0.000000 11 H 1.086163 2.775069 3.888006 2.446259 1.832184 12 H 2.536334 1.832184 3.082026 4.120136 2.271929 13 H 4.244250 4.295063 2.445423 3.871012 4.555446 14 H 3.578448 3.814537 3.083117 4.119528 3.454844 15 H 2.749546 4.565693 4.119528 3.083117 2.604302 16 H 3.418546 5.103022 3.871012 2.445423 3.812550 11 12 13 14 15 11 H 0.000000 12 H 3.108320 0.000000 13 H 5.103022 3.812550 0.000000 14 H 4.565693 2.604302 1.832546 0.000000 15 H 3.814537 3.454844 3.092736 2.268362 0.000000 16 H 4.295063 4.555446 2.736244 3.092736 1.832546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372895 1.178859 1.156184 2 6 0 -0.372895 -0.180951 1.438915 3 6 0 0.693787 -1.022426 1.153720 4 6 0 0.693787 -1.022426 -1.153720 5 6 0 -0.372895 -0.180951 -1.438915 6 6 0 -0.372895 1.178859 -1.156184 7 1 0 -1.245520 1.782807 1.387535 8 1 0 -1.336836 -0.648104 1.645438 9 1 0 -1.336836 -0.648104 -1.645438 10 1 0 0.568238 1.720443 -1.135964 11 1 0 -1.245520 1.782807 -1.387535 12 1 0 0.568238 1.720443 1.135964 13 1 0 0.622641 -2.084643 1.368122 14 1 0 1.703496 -0.623395 1.134181 15 1 0 1.703496 -0.623395 -1.134181 16 1 0 0.622641 -2.084643 -1.368122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245679 3.3914304 2.2044632 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0845887948 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542334752 A.U. after 15 cycles Convg = 0.2533D-08 -V/T = 2.0103 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 0.000431053 0.000088113 -0.002766038 2 6 -0.000657646 0.000491207 0.003210081 3 6 0.000174891 -0.000744281 -0.003705754 4 6 0.000174891 -0.000744281 0.003705754 5 6 -0.000657646 0.000491207 -0.003210081 6 6 0.000431053 0.000088113 0.002766038 7 1 -0.000160938 0.000245706 -0.000770923 8 1 -0.000250652 -0.000019353 -0.000946995 9 1 -0.000250652 -0.000019353 0.000946995 10 1 0.000229714 0.000069524 0.000216476 11 1 -0.000160938 0.000245706 0.000770923 12 1 0.000229714 0.000069524 -0.000216476 13 1 -0.000007437 -0.000242901 -0.000018186 14 1 0.000241015 0.000111983 -0.000080650 15 1 0.000241015 0.000111983 0.000080650 16 1 -0.000007437 -0.000242901 0.000018186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705754 RMS 0.001207989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002828955 RMS 0.000543034 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02879 0.00248 0.00748 0.00754 0.01299 Eigenvalues --- 0.01609 0.02534 0.03162 0.03328 0.03839 Eigenvalues --- 0.03966 0.04135 0.04414 0.04866 0.05316 Eigenvalues --- 0.05415 0.05562 0.05658 0.05728 0.06111 Eigenvalues --- 0.06221 0.07232 0.07704 0.10993 0.11014 Eigenvalues --- 0.12417 0.13624 0.21901 0.37533 0.37754 Eigenvalues --- 0.38209 0.38332 0.38472 0.38597 0.38817 Eigenvalues --- 0.38882 0.38888 0.38965 0.40928 0.46143 Eigenvalues --- 0.46432 0.55777 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.59134 -0.56396 -0.13719 0.13719 -0.12621 D3 A25 A1 D35 D17 1 0.12621 0.11551 0.11551 -0.11347 0.11347 RFO step: Lambda0=7.688815446D-07 Lambda=-1.25419704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02855215 RMS(Int)= 0.00056904 Iteration 2 RMS(Cart)= 0.00048226 RMS(Int)= 0.00032061 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00032061 ClnCor: largest displacement from symmetrization is 1.08D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62462 0.00076 0.00000 0.00738 0.00738 2.63200 R2 4.36974 -0.00283 0.00000 -0.17527 -0.17526 4.19448 R3 2.05255 0.00012 0.00000 0.00135 0.00135 2.05390 R4 2.05229 0.00024 0.00000 0.00138 0.00138 2.05367 R5 2.62341 0.00122 0.00000 0.00843 0.00843 2.63183 R6 2.06150 0.00007 0.00000 0.00031 0.00031 2.06182 R7 4.36043 -0.00247 0.00000 -0.16500 -0.16501 4.19541 R8 2.05219 0.00021 0.00000 0.00170 0.00170 2.05389 R9 2.05200 0.00024 0.00000 0.00164 0.00164 2.05364 R10 2.62341 0.00122 0.00000 0.00843 0.00843 2.63183 R11 2.05200 0.00024 0.00000 0.00164 0.00164 2.05364 R12 2.05219 0.00021 0.00000 0.00170 0.00170 2.05389 R13 2.62462 0.00076 0.00000 0.00738 0.00738 2.63200 R14 2.06150 0.00007 0.00000 0.00031 0.00031 2.06182 R15 2.05229 0.00024 0.00000 0.00138 0.00138 2.05367 R16 2.05255 0.00012 0.00000 0.00135 0.00135 2.05390 A1 1.77579 0.00038 0.00000 0.02607 0.02638 1.80218 A2 2.09559 0.00017 0.00000 -0.00418 -0.00441 2.09119 A3 2.08522 0.00004 0.00000 -0.00715 -0.00784 2.07738 A4 1.78544 -0.00072 0.00000 -0.00733 -0.00744 1.77800 A5 1.55218 -0.00017 0.00000 0.02307 0.02305 1.57523 A6 2.00743 0.00001 0.00000 -0.00815 -0.00830 1.99914 A7 2.15512 -0.00094 0.00000 -0.01871 -0.01943 2.13569 A8 2.04631 0.00043 0.00000 0.00030 -0.00066 2.04565 A9 2.04684 0.00033 0.00000 -0.00022 -0.00117 2.04567 A10 1.77770 0.00027 0.00000 0.02401 0.02431 1.80201 A11 2.09669 0.00009 0.00000 -0.00482 -0.00536 2.09133 A12 2.08912 -0.00012 0.00000 -0.01078 -0.01150 2.07762 A13 1.76953 -0.00020 0.00000 0.00765 0.00755 1.77708 A14 1.55280 -0.00008 0.00000 0.02213 0.02220 1.57500 A15 2.00855 0.00002 0.00000 -0.00868 -0.00913 1.99942 A16 1.77770 0.00027 0.00000 0.02401 0.02431 1.80201 A17 1.55280 -0.00008 0.00000 0.02213 0.02220 1.57500 A18 1.76953 -0.00020 0.00000 0.00765 0.00755 1.77708 A19 2.08912 -0.00012 0.00000 -0.01078 -0.01150 2.07762 A20 2.09669 0.00009 0.00000 -0.00482 -0.00536 2.09133 A21 2.00855 0.00002 0.00000 -0.00868 -0.00913 1.99942 A22 2.15512 -0.00094 0.00000 -0.01871 -0.01943 2.13569 A23 2.04684 0.00033 0.00000 -0.00022 -0.00117 2.04567 A24 2.04631 0.00043 0.00000 0.00030 -0.00066 2.04565 A25 1.77579 0.00038 0.00000 0.02607 0.02638 1.80218 A26 1.55218 -0.00017 0.00000 0.02307 0.02305 1.57523 A27 1.78544 -0.00072 0.00000 -0.00733 -0.00744 1.77800 A28 2.08522 0.00004 0.00000 -0.00715 -0.00784 2.07738 A29 2.09559 0.00017 0.00000 -0.00418 -0.00441 2.09119 A30 2.00743 0.00001 0.00000 -0.00815 -0.00830 1.99914 D1 1.17117 -0.00018 0.00000 -0.04279 -0.04271 1.12846 D2 -1.68145 0.00046 0.00000 0.03235 0.03229 -1.64917 D3 3.12287 -0.00073 0.00000 -0.03538 -0.03530 3.08756 D4 0.27024 -0.00010 0.00000 0.03977 0.03969 0.30994 D5 -0.49544 -0.00021 0.00000 -0.08342 -0.08326 -0.57870 D6 2.93512 0.00043 0.00000 -0.00828 -0.00826 2.92686 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09298 -0.00004 0.00000 -0.00051 -0.00088 -2.09385 D9 2.17620 0.00005 0.00000 0.00310 0.00296 2.17916 D10 -2.17620 -0.00005 0.00000 -0.00310 -0.00296 -2.17916 D11 2.01401 -0.00009 0.00000 -0.00362 -0.00383 2.01017 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09298 0.00004 0.00000 0.00051 0.00088 2.09385 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01401 0.00009 0.00000 0.00362 0.00383 -2.01017 D16 -1.17211 0.00023 0.00000 0.04381 0.04374 -1.12837 D17 -3.10592 0.00026 0.00000 0.01965 0.01964 -3.08627 D18 0.49740 0.00027 0.00000 0.08134 0.08110 0.57850 D19 1.68043 -0.00039 0.00000 -0.03128 -0.03118 1.64925 D20 -0.25338 -0.00036 0.00000 -0.05543 -0.05528 -0.30866 D21 -2.93325 -0.00036 0.00000 0.00626 0.00618 -2.92707 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09732 -0.00011 0.00000 -0.00350 -0.00330 2.09402 D24 -2.17184 -0.00012 0.00000 -0.00706 -0.00702 -2.17885 D25 2.17184 0.00012 0.00000 0.00706 0.00702 2.17885 D26 -2.01403 0.00001 0.00000 0.00356 0.00372 -2.01032 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09732 0.00011 0.00000 0.00350 0.00330 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01403 -0.00001 0.00000 -0.00356 -0.00372 2.01032 D31 1.17211 -0.00023 0.00000 -0.04381 -0.04374 1.12837 D32 -1.68043 0.00039 0.00000 0.03128 0.03118 -1.64925 D33 -0.49740 -0.00027 0.00000 -0.08134 -0.08110 -0.57850 D34 2.93325 0.00036 0.00000 -0.00626 -0.00618 2.92707 D35 3.10592 -0.00026 0.00000 -0.01965 -0.01964 3.08627 D36 0.25338 0.00036 0.00000 0.05543 0.05528 0.30866 D37 -1.17117 0.00018 0.00000 0.04279 0.04271 -1.12846 D38 0.49544 0.00021 0.00000 0.08342 0.08326 0.57870 D39 -3.12287 0.00073 0.00000 0.03538 0.03530 -3.08756 D40 1.68145 -0.00046 0.00000 -0.03235 -0.03229 1.64917 D41 -2.93512 -0.00043 0.00000 0.00828 0.00826 -2.92686 D42 -0.27024 0.00010 0.00000 -0.03977 -0.03969 -0.30994 Item Value Threshold Converged? Maximum Force 0.002829 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.102278 0.001800 NO RMS Displacement 0.028511 0.001200 NO Predicted change in Energy=-6.994977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176974 1.220292 1.109812 2 6 0 -0.413545 -0.000017 1.429211 3 6 0 0.177025 -1.220261 1.110059 4 6 0 0.177025 -1.220261 -1.110059 5 6 0 -0.413545 -0.000017 -1.429211 6 6 0 0.176974 1.220292 -1.109812 7 1 0 -0.343880 2.147664 1.333412 8 1 0 -1.488233 -0.000028 1.617551 9 1 0 -1.488233 -0.000028 -1.617551 10 1 0 1.260875 1.298863 -1.114629 11 1 0 -0.343880 2.147664 -1.333412 12 1 0 1.260875 1.298863 1.114629 13 1 0 -0.344163 -2.147675 1.332675 14 1 0 1.260904 -1.298951 1.114632 15 1 0 1.260904 -1.298951 -1.114632 16 1 0 -0.344163 -2.147675 -1.332675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392797 0.000000 3 C 2.440554 1.392705 0.000000 4 C 3.299110 2.878483 2.220118 0.000000 5 C 2.878282 2.858422 2.878483 1.392705 0.000000 6 C 2.219624 2.878282 3.299110 2.440554 1.392797 7 H 1.086878 2.150944 3.415281 4.193424 3.499924 8 H 2.126005 1.091067 2.125936 3.420806 3.230745 9 H 3.420616 3.230745 3.420806 2.125936 1.091067 10 H 2.475713 3.310875 3.531282 2.742396 2.142366 11 H 2.664704 3.499924 4.193424 3.415281 2.150944 12 H 1.086756 2.142366 2.742396 3.531282 3.310875 13 H 3.415327 2.150946 1.086872 2.664336 3.499324 14 H 2.742538 2.142422 1.086741 2.475931 3.310914 15 H 3.531238 3.310914 2.475931 1.086741 2.142422 16 H 4.192915 3.499324 2.664336 1.086872 2.150946 6 7 8 9 10 6 C 0.000000 7 H 2.664704 0.000000 8 H 3.420616 2.450074 0.000000 9 H 2.126005 3.824959 3.235103 0.000000 10 H 1.086756 3.047722 4.087729 3.081825 0.000000 11 H 1.086878 2.666823 3.824959 2.450074 1.828543 12 H 2.475713 1.828543 3.081825 4.087729 2.229259 13 H 4.192915 4.295339 2.449987 3.824281 4.521512 14 H 3.531238 3.808195 3.081864 4.087760 3.423192 15 H 2.742538 4.521881 4.087760 3.081864 2.597814 16 H 3.415327 5.055488 3.824281 2.449987 3.808190 11 12 13 14 15 11 H 0.000000 12 H 3.047722 0.000000 13 H 5.055488 3.808190 0.000000 14 H 4.521881 2.597814 1.828692 0.000000 15 H 3.808195 3.423192 3.047275 2.229264 0.000000 16 H 4.295339 4.521512 2.665351 3.047275 1.828692 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177511 1.220290 1.109812 2 6 0 -0.413033 -0.000006 1.429211 3 6 0 0.177511 -1.220263 1.110059 4 6 0 0.177511 -1.220263 -1.110059 5 6 0 -0.413033 -0.000006 -1.429211 6 6 0 0.177511 1.220290 -1.109812 7 1 0 -0.343323 2.147673 1.333412 8 1 0 -1.487721 0.000004 1.617551 9 1 0 -1.487721 0.000004 -1.617551 10 1 0 1.261414 1.298838 -1.114629 11 1 0 -0.343323 2.147673 -1.333412 12 1 0 1.261414 1.298838 1.114629 13 1 0 -0.343696 -2.147666 1.332675 14 1 0 1.261389 -1.298976 1.114632 15 1 0 1.261389 -1.298976 -1.114632 16 1 0 -0.343696 -2.147666 -1.332675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400167 3.5451333 2.2716237 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8932601662 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543080224 A.U. after 14 cycles Convg = 0.9173D-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 -0.000132503 -0.000078733 -0.000522669 2 6 0.000322369 -0.000025963 0.000443631 3 6 -0.000177209 0.000103692 -0.000495851 4 6 -0.000177209 0.000103692 0.000495851 5 6 0.000322369 -0.000025963 -0.000443631 6 6 -0.000132503 -0.000078733 0.000522669 7 1 0.000012705 -0.000005703 -0.000002119 8 1 -0.000008991 -0.000000636 -0.000107280 9 1 -0.000008991 -0.000000636 0.000107280 10 1 -0.000024307 0.000015694 -0.000090742 11 1 0.000012705 -0.000005703 0.000002119 12 1 -0.000024307 0.000015694 0.000090742 13 1 0.000032129 0.000008969 0.000040438 14 1 -0.000024194 -0.000017321 0.000091039 15 1 -0.000024194 -0.000017321 -0.000091039 16 1 0.000032129 0.000008969 -0.000040438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522669 RMS 0.000195698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268836 RMS 0.000056495 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02831 0.00248 0.00748 0.00814 0.01300 Eigenvalues --- 0.01549 0.02536 0.03157 0.03329 0.03831 Eigenvalues --- 0.03969 0.04138 0.04417 0.05307 0.05416 Eigenvalues --- 0.05456 0.05565 0.05660 0.05932 0.06133 Eigenvalues --- 0.06781 0.07243 0.07917 0.11008 0.11043 Eigenvalues --- 0.12541 0.13657 0.22650 0.37478 0.37754 Eigenvalues --- 0.38209 0.38333 0.38456 0.38598 0.38817 Eigenvalues --- 0.38885 0.38888 0.38993 0.40946 0.46158 Eigenvalues --- 0.46438 0.55802 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.59385 -0.57755 -0.13337 0.13337 -0.11960 D3 D35 D17 A25 A1 1 0.11960 -0.11118 0.11118 0.10994 0.10994 RFO step: Lambda0=1.465499887D-07 Lambda=-2.57884020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374519 RMS(Int)= 0.00001481 Iteration 2 RMS(Cart)= 0.00001197 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 ClnCor: largest displacement from symmetrization is 5.67D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 -0.00008 0.00000 0.00052 0.00052 2.63252 R2 4.19448 -0.00027 0.00000 -0.02334 -0.02334 4.17114 R3 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R4 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R5 2.63183 -0.00012 0.00000 0.00125 0.00125 2.63308 R6 2.06182 -0.00001 0.00000 0.00002 0.00002 2.06184 R7 4.19541 -0.00019 0.00000 -0.02796 -0.02796 4.16745 R8 2.05389 -0.00001 0.00000 0.00016 0.00016 2.05405 R9 2.05364 -0.00002 0.00000 0.00016 0.00016 2.05380 R10 2.63183 -0.00012 0.00000 0.00125 0.00125 2.63308 R11 2.05364 -0.00002 0.00000 0.00016 0.00016 2.05380 R12 2.05389 -0.00001 0.00000 0.00016 0.00016 2.05405 R13 2.63200 -0.00008 0.00000 0.00052 0.00052 2.63252 R14 2.06182 -0.00001 0.00000 0.00002 0.00002 2.06184 R15 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R16 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 A1 1.80218 0.00003 0.00000 0.00387 0.00387 1.80605 A2 2.09119 0.00000 0.00000 -0.00120 -0.00121 2.08998 A3 2.07738 -0.00002 0.00000 -0.00139 -0.00141 2.07597 A4 1.77800 0.00000 0.00000 0.00090 0.00090 1.77890 A5 1.57523 0.00004 0.00000 0.00376 0.00376 1.57899 A6 1.99914 -0.00001 0.00000 -0.00175 -0.00176 1.99738 A7 2.13569 0.00004 0.00000 -0.00216 -0.00218 2.13351 A8 2.04565 -0.00003 0.00000 -0.00089 -0.00092 2.04474 A9 2.04567 -0.00004 0.00000 -0.00084 -0.00087 2.04481 A10 1.80201 0.00002 0.00000 0.00470 0.00471 1.80672 A11 2.09133 -0.00001 0.00000 -0.00157 -0.00159 2.08974 A12 2.07762 -0.00002 0.00000 -0.00197 -0.00200 2.07563 A13 1.77708 0.00003 0.00000 0.00201 0.00201 1.77909 A14 1.57500 0.00004 0.00000 0.00449 0.00450 1.57950 A15 1.99942 -0.00002 0.00000 -0.00215 -0.00217 1.99725 A16 1.80201 0.00002 0.00000 0.00470 0.00471 1.80672 A17 1.57500 0.00004 0.00000 0.00449 0.00450 1.57950 A18 1.77708 0.00003 0.00000 0.00201 0.00201 1.77909 A19 2.07762 -0.00002 0.00000 -0.00197 -0.00200 2.07563 A20 2.09133 -0.00001 0.00000 -0.00157 -0.00159 2.08974 A21 1.99942 -0.00002 0.00000 -0.00215 -0.00217 1.99725 A22 2.13569 0.00004 0.00000 -0.00216 -0.00218 2.13351 A23 2.04567 -0.00004 0.00000 -0.00084 -0.00087 2.04481 A24 2.04565 -0.00003 0.00000 -0.00089 -0.00092 2.04474 A25 1.80218 0.00003 0.00000 0.00387 0.00387 1.80605 A26 1.57523 0.00004 0.00000 0.00376 0.00376 1.57899 A27 1.77800 0.00000 0.00000 0.00090 0.00090 1.77890 A28 2.07738 -0.00002 0.00000 -0.00139 -0.00141 2.07597 A29 2.09119 0.00000 0.00000 -0.00120 -0.00121 2.08998 A30 1.99914 -0.00001 0.00000 -0.00175 -0.00176 1.99738 D1 1.12846 -0.00007 0.00000 -0.00809 -0.00809 1.12036 D2 -1.64917 0.00004 0.00000 0.00421 0.00421 -1.64496 D3 3.08756 -0.00005 0.00000 -0.00479 -0.00479 3.08277 D4 0.30994 0.00005 0.00000 0.00751 0.00751 0.31745 D5 -0.57870 -0.00012 0.00000 -0.01441 -0.01440 -0.59310 D6 2.92686 -0.00001 0.00000 -0.00210 -0.00210 2.92476 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09385 0.00000 0.00000 -0.00013 -0.00014 -2.09399 D9 2.17916 0.00001 0.00000 0.00069 0.00068 2.17984 D10 -2.17916 -0.00001 0.00000 -0.00069 -0.00068 -2.17984 D11 2.01017 0.00000 0.00000 -0.00082 -0.00082 2.00935 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09385 0.00000 0.00000 0.00013 0.00014 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01017 0.00000 0.00000 0.00082 0.00082 -2.00935 D16 -1.12837 0.00007 0.00000 0.00768 0.00768 -1.12070 D17 -3.08627 0.00003 0.00000 0.00256 0.00257 -3.08371 D18 0.57850 0.00012 0.00000 0.01518 0.01517 0.59367 D19 1.64925 -0.00004 0.00000 -0.00463 -0.00463 1.64461 D20 -0.30866 -0.00008 0.00000 -0.00975 -0.00974 -0.31840 D21 -2.92707 0.00001 0.00000 0.00287 0.00286 -2.92421 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 -0.00001 0.00000 -0.00015 -0.00014 2.09387 D24 -2.17885 -0.00001 0.00000 -0.00110 -0.00110 -2.17995 D25 2.17885 0.00001 0.00000 0.00110 0.00110 2.17995 D26 -2.01032 0.00001 0.00000 0.00095 0.00095 -2.00936 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00001 0.00000 0.00015 0.00014 -2.09387 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01032 -0.00001 0.00000 -0.00095 -0.00095 2.00936 D31 1.12837 -0.00007 0.00000 -0.00768 -0.00768 1.12070 D32 -1.64925 0.00004 0.00000 0.00463 0.00463 -1.64461 D33 -0.57850 -0.00012 0.00000 -0.01518 -0.01517 -0.59367 D34 2.92707 -0.00001 0.00000 -0.00287 -0.00286 2.92421 D35 3.08627 -0.00003 0.00000 -0.00256 -0.00257 3.08371 D36 0.30866 0.00008 0.00000 0.00975 0.00974 0.31840 D37 -1.12846 0.00007 0.00000 0.00809 0.00809 -1.12036 D38 0.57870 0.00012 0.00000 0.01441 0.01440 0.59310 D39 -3.08756 0.00005 0.00000 0.00479 0.00479 -3.08277 D40 1.64917 -0.00004 0.00000 -0.00421 -0.00421 1.64496 D41 -2.92686 0.00001 0.00000 0.00210 0.00210 -2.92476 D42 -0.30994 -0.00005 0.00000 -0.00751 -0.00751 -0.31745 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.013980 0.001800 NO RMS Displacement 0.003746 0.001200 NO Predicted change in Energy=-1.286167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176701 1.219908 1.103636 2 6 0 -0.412426 0.000016 1.428345 3 6 0 0.176612 -1.219996 1.102661 4 6 0 0.176612 -1.219996 -1.102661 5 6 0 -0.412426 0.000016 -1.428345 6 6 0 0.176701 1.219908 -1.103636 7 1 0 -0.344192 2.147117 1.328205 8 1 0 -1.487531 0.000078 1.614367 9 1 0 -1.487531 0.000078 -1.614367 10 1 0 1.260567 1.299490 -1.112540 11 1 0 -0.344192 2.147117 -1.328205 12 1 0 1.260567 1.299490 1.112540 13 1 0 -0.344253 -2.147168 1.327435 14 1 0 1.260478 -1.299558 1.112123 15 1 0 1.260478 -1.299558 -1.112123 16 1 0 -0.344253 -2.147168 -1.327435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.439904 1.393364 0.000000 4 C 3.289510 2.870781 2.205322 0.000000 5 C 2.871608 2.856689 2.870781 1.393364 0.000000 6 C 2.207272 2.871608 3.289510 2.439904 1.393069 7 H 1.086958 2.150518 3.414610 4.185427 3.494748 8 H 2.125675 1.091079 2.125981 3.411772 3.227064 9 H 3.412505 3.227064 3.411772 2.125981 1.091079 10 H 2.468306 3.308116 3.525604 2.742784 2.141792 11 H 2.654223 3.494748 4.185427 3.414610 2.150518 12 H 1.086821 2.141792 2.742784 3.525604 3.308116 13 H 3.414480 2.150634 1.086955 2.652605 3.494190 14 H 2.742691 2.141844 1.086824 2.467056 3.307790 15 H 3.525885 3.307790 2.467056 1.086824 2.141844 16 H 4.185534 3.494190 2.652605 1.086955 2.150634 6 7 8 9 10 6 C 0.000000 7 H 2.654223 0.000000 8 H 3.412505 2.449263 0.000000 9 H 2.125675 3.817817 3.228734 0.000000 10 H 1.086821 3.041539 4.083691 3.080964 0.000000 11 H 1.086958 2.656410 3.817817 2.449263 1.827631 12 H 2.468306 1.827631 3.080964 4.083691 2.225080 13 H 4.185534 4.294285 2.449506 3.817322 4.517563 14 H 3.525885 3.808048 3.081048 4.083424 3.421136 15 H 2.742691 4.517714 4.083424 3.081048 2.599048 16 H 3.414480 5.049090 3.817322 2.449506 3.808028 11 12 13 14 15 11 H 0.000000 12 H 3.041539 0.000000 13 H 5.049090 3.808028 0.000000 14 H 4.517714 2.599048 1.827557 0.000000 15 H 3.808048 3.421136 3.040566 2.224246 0.000000 16 H 4.294285 4.517563 2.654869 3.040566 1.827557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177074 1.219935 1.103636 2 6 0 -0.412008 0.000021 1.428345 3 6 0 0.177074 -1.219969 1.102661 4 6 0 0.177074 -1.219969 -1.102661 5 6 0 -0.412008 0.000021 -1.428345 6 6 0 0.177074 1.219935 -1.103636 7 1 0 -0.343853 2.147126 1.328205 8 1 0 -1.487113 0.000045 1.614367 9 1 0 -1.487113 0.000045 -1.614367 10 1 0 1.260938 1.299556 -1.112540 11 1 0 -0.343853 2.147126 -1.328205 12 1 0 1.260938 1.299556 1.112540 13 1 0 -0.343757 -2.147160 1.327435 14 1 0 1.260944 -1.299491 1.112123 15 1 0 1.260944 -1.299491 -1.112123 16 1 0 -0.343757 -2.147160 -1.327435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429817 3.5679856 2.2810415 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1665075810 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092978 A.U. after 9 cycles Convg = 0.4155D-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 -0.000034103 -0.000008832 0.000083859 2 6 0.000065092 0.000051551 -0.000005551 3 6 -0.000020953 -0.000021158 -0.000134372 4 6 -0.000020953 -0.000021158 0.000134372 5 6 0.000065092 0.000051551 0.000005551 6 6 -0.000034103 -0.000008832 -0.000083859 7 1 -0.000000892 0.000002547 0.000023388 8 1 -0.000017724 -0.000008406 0.000028965 9 1 -0.000017724 -0.000008406 -0.000028965 10 1 0.000003336 0.000011353 -0.000026084 11 1 -0.000000892 0.000002547 -0.000023388 12 1 0.000003336 0.000011353 0.000026084 13 1 0.000000602 -0.000008669 0.000031810 14 1 0.000004641 -0.000018386 0.000073102 15 1 0.000004641 -0.000018386 -0.000073102 16 1 0.000000602 -0.000008669 -0.000031810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134372 RMS 0.000042588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128762 RMS 0.000024807 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03442 0.00248 0.00748 0.00810 0.01300 Eigenvalues --- 0.01571 0.02536 0.03167 0.03329 0.03751 Eigenvalues --- 0.03969 0.04138 0.04417 0.05307 0.05416 Eigenvalues --- 0.05480 0.05565 0.05660 0.05801 0.06123 Eigenvalues --- 0.06734 0.07246 0.07886 0.11008 0.11044 Eigenvalues --- 0.12553 0.13657 0.22375 0.37410 0.37754 Eigenvalues --- 0.38209 0.38333 0.38428 0.38598 0.38817 Eigenvalues --- 0.38885 0.38888 0.38989 0.40967 0.46159 Eigenvalues --- 0.46438 0.55584 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 -0.61239 0.54985 0.13350 -0.13350 0.12566 D3 D35 D17 D5 D38 1 -0.12566 0.10591 -0.10590 0.10574 -0.10574 RFO step: Lambda0=2.916697320D-07 Lambda=-5.73187135D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058536 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 7.47D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00001 0.00000 0.00024 0.00024 2.63276 R2 4.17114 0.00013 0.00000 -0.00054 -0.00054 4.17060 R3 2.05405 0.00001 0.00000 0.00002 0.00002 2.05408 R4 2.05379 0.00000 0.00000 0.00003 0.00003 2.05382 R5 2.63308 0.00004 0.00000 -0.00018 -0.00018 2.63290 R6 2.06184 0.00002 0.00000 0.00006 0.00006 2.06190 R7 4.16745 0.00000 0.00000 0.00237 0.00237 4.16983 R8 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R9 2.05380 0.00001 0.00000 0.00002 0.00002 2.05382 R10 2.63308 0.00004 0.00000 -0.00018 -0.00018 2.63290 R11 2.05380 0.00001 0.00000 0.00002 0.00002 2.05382 R12 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R13 2.63252 -0.00001 0.00000 0.00024 0.00024 2.63276 R14 2.06184 0.00002 0.00000 0.00006 0.00006 2.06190 R15 2.05379 0.00000 0.00000 0.00003 0.00003 2.05382 R16 2.05405 0.00001 0.00000 0.00002 0.00002 2.05408 A1 1.80605 -0.00003 0.00000 0.00024 0.00024 1.80629 A2 2.08998 -0.00001 0.00000 -0.00035 -0.00035 2.08962 A3 2.07597 0.00000 0.00000 -0.00016 -0.00016 2.07581 A4 1.77890 0.00003 0.00000 0.00079 0.00079 1.77969 A5 1.57899 0.00002 0.00000 0.00051 0.00051 1.57950 A6 1.99738 -0.00001 0.00000 -0.00026 -0.00026 1.99712 A7 2.13351 0.00006 0.00000 0.00044 0.00044 2.13395 A8 2.04474 -0.00002 0.00000 -0.00011 -0.00011 2.04463 A9 2.04481 -0.00004 0.00000 -0.00025 -0.00025 2.04455 A10 1.80672 -0.00001 0.00000 -0.00029 -0.00029 1.80642 A11 2.08974 -0.00001 0.00000 -0.00019 -0.00019 2.08954 A12 2.07563 -0.00001 0.00000 0.00024 0.00024 2.07587 A13 1.77909 0.00002 0.00000 0.00026 0.00026 1.77935 A14 1.57950 0.00004 0.00000 0.00030 0.00030 1.57980 A15 1.99725 -0.00001 0.00000 -0.00016 -0.00016 1.99709 A16 1.80672 -0.00001 0.00000 -0.00029 -0.00029 1.80642 A17 1.57950 0.00004 0.00000 0.00030 0.00030 1.57980 A18 1.77909 0.00002 0.00000 0.00026 0.00026 1.77935 A19 2.07563 -0.00001 0.00000 0.00024 0.00024 2.07587 A20 2.08974 -0.00001 0.00000 -0.00019 -0.00019 2.08954 A21 1.99725 -0.00001 0.00000 -0.00016 -0.00016 1.99709 A22 2.13351 0.00006 0.00000 0.00044 0.00044 2.13395 A23 2.04481 -0.00004 0.00000 -0.00025 -0.00025 2.04455 A24 2.04474 -0.00002 0.00000 -0.00011 -0.00011 2.04463 A25 1.80605 -0.00003 0.00000 0.00024 0.00024 1.80629 A26 1.57899 0.00002 0.00000 0.00051 0.00051 1.57950 A27 1.77890 0.00003 0.00000 0.00079 0.00079 1.77969 A28 2.07597 0.00000 0.00000 -0.00016 -0.00016 2.07581 A29 2.08998 -0.00001 0.00000 -0.00035 -0.00035 2.08962 A30 1.99738 -0.00001 0.00000 -0.00026 -0.00026 1.99712 D1 1.12036 -0.00001 0.00000 -0.00006 -0.00006 1.12030 D2 -1.64496 -0.00001 0.00000 -0.00025 -0.00025 -1.64521 D3 3.08277 0.00001 0.00000 0.00093 0.00093 3.08370 D4 0.31745 0.00001 0.00000 0.00074 0.00074 0.31819 D5 -0.59310 -0.00001 0.00000 -0.00075 -0.00075 -0.59386 D6 2.92476 -0.00002 0.00000 -0.00094 -0.00094 2.92382 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 -0.00001 -0.00001 -2.09400 D9 2.17984 0.00000 0.00000 0.00006 0.00006 2.17990 D10 -2.17984 0.00000 0.00000 -0.00006 -0.00006 -2.17990 D11 2.00935 0.00000 0.00000 -0.00006 -0.00006 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 0.00001 0.00001 2.09400 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00935 0.00000 0.00000 0.00006 0.00006 -2.00929 D16 -1.12070 0.00000 0.00000 0.00033 0.00033 -1.12037 D17 -3.08371 -0.00002 0.00000 0.00031 0.00031 -3.08339 D18 0.59367 0.00004 0.00000 0.00058 0.00058 0.59425 D19 1.64461 0.00000 0.00000 0.00054 0.00054 1.64515 D20 -0.31840 -0.00001 0.00000 0.00053 0.00053 -0.31787 D21 -2.92421 0.00005 0.00000 0.00079 0.00079 -2.92342 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09387 0.00000 0.00000 0.00029 0.00029 2.09417 D24 -2.17995 0.00001 0.00000 0.00023 0.00023 -2.17972 D25 2.17995 -0.00001 0.00000 -0.00023 -0.00023 2.17972 D26 -2.00936 0.00000 0.00000 0.00007 0.00007 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09387 0.00000 0.00000 -0.00029 -0.00029 -2.09417 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00936 0.00000 0.00000 -0.00007 -0.00007 2.00930 D31 1.12070 0.00000 0.00000 -0.00033 -0.00033 1.12037 D32 -1.64461 0.00000 0.00000 -0.00054 -0.00054 -1.64515 D33 -0.59367 -0.00004 0.00000 -0.00058 -0.00058 -0.59425 D34 2.92421 -0.00005 0.00000 -0.00079 -0.00079 2.92342 D35 3.08371 0.00002 0.00000 -0.00031 -0.00031 3.08339 D36 0.31840 0.00001 0.00000 -0.00053 -0.00053 0.31787 D37 -1.12036 0.00001 0.00000 0.00006 0.00006 -1.12030 D38 0.59310 0.00001 0.00000 0.00075 0.00075 0.59386 D39 -3.08277 -0.00001 0.00000 -0.00093 -0.00093 -3.08370 D40 1.64496 0.00001 0.00000 0.00025 0.00025 1.64521 D41 -2.92476 0.00002 0.00000 0.00094 0.00094 -2.92382 D42 -0.31745 -0.00001 0.00000 -0.00074 -0.00074 -0.31819 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.407564D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2073 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2053 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.479 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7469 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9444 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9234 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4694 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4414 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2408 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.1548 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1587 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5173 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7332 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9246 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9344 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4988 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4342 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5173 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4988 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9344 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9246 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7332 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4342 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2408 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.1587 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1548 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.479 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4694 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9234 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9444 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7469 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1921 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2493 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6297 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1883 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9823 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5763 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9768 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8959 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8959 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1273 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9768 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1273 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2111 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6833 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0145 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2295 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2427 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5449 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9702 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9018 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9018 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.128 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9702 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.128 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2111 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2295 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0145 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5449 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6833 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2427 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1921 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.9823 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6297 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2493 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5763 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176701 1.219908 1.103636 2 6 0 -0.412426 0.000016 1.428345 3 6 0 0.176612 -1.219996 1.102661 4 6 0 0.176612 -1.219996 -1.102661 5 6 0 -0.412426 0.000016 -1.428345 6 6 0 0.176701 1.219908 -1.103636 7 1 0 -0.344192 2.147117 1.328205 8 1 0 -1.487531 0.000078 1.614367 9 1 0 -1.487531 0.000078 -1.614367 10 1 0 1.260567 1.299490 -1.112540 11 1 0 -0.344192 2.147117 -1.328205 12 1 0 1.260567 1.299490 1.112540 13 1 0 -0.344253 -2.147168 1.327435 14 1 0 1.260478 -1.299558 1.112123 15 1 0 1.260478 -1.299558 -1.112123 16 1 0 -0.344253 -2.147168 -1.327435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.439904 1.393364 0.000000 4 C 3.289510 2.870781 2.205322 0.000000 5 C 2.871608 2.856689 2.870781 1.393364 0.000000 6 C 2.207272 2.871608 3.289510 2.439904 1.393069 7 H 1.086958 2.150518 3.414610 4.185427 3.494748 8 H 2.125675 1.091079 2.125981 3.411772 3.227064 9 H 3.412505 3.227064 3.411772 2.125981 1.091079 10 H 2.468306 3.308116 3.525604 2.742784 2.141792 11 H 2.654223 3.494748 4.185427 3.414610 2.150518 12 H 1.086821 2.141792 2.742784 3.525604 3.308116 13 H 3.414480 2.150634 1.086955 2.652605 3.494190 14 H 2.742691 2.141844 1.086824 2.467056 3.307790 15 H 3.525885 3.307790 2.467056 1.086824 2.141844 16 H 4.185534 3.494190 2.652605 1.086955 2.150634 6 7 8 9 10 6 C 0.000000 7 H 2.654223 0.000000 8 H 3.412505 2.449263 0.000000 9 H 2.125675 3.817817 3.228734 0.000000 10 H 1.086821 3.041539 4.083691 3.080964 0.000000 11 H 1.086958 2.656410 3.817817 2.449263 1.827631 12 H 2.468306 1.827631 3.080964 4.083691 2.225080 13 H 4.185534 4.294285 2.449506 3.817322 4.517563 14 H 3.525885 3.808048 3.081048 4.083424 3.421136 15 H 2.742691 4.517714 4.083424 3.081048 2.599048 16 H 3.414480 5.049090 3.817322 2.449506 3.808028 11 12 13 14 15 11 H 0.000000 12 H 3.041539 0.000000 13 H 5.049090 3.808028 0.000000 14 H 4.517714 2.599048 1.827557 0.000000 15 H 3.808048 3.421136 3.040566 2.224246 0.000000 16 H 4.294285 4.517563 2.654869 3.040566 1.827557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177074 1.219935 1.103636 2 6 0 -0.412008 0.000021 1.428345 3 6 0 0.177074 -1.219969 1.102661 4 6 0 0.177074 -1.219969 -1.102661 5 6 0 -0.412008 0.000021 -1.428345 6 6 0 0.177074 1.219935 -1.103636 7 1 0 -0.343853 2.147126 1.328205 8 1 0 -1.487113 0.000045 1.614367 9 1 0 -1.487113 0.000045 -1.614367 10 1 0 1.260938 1.299556 -1.112540 11 1 0 -0.343853 2.147126 -1.328205 12 1 0 1.260938 1.299556 1.112540 13 1 0 -0.343757 -2.147160 1.327435 14 1 0 1.260944 -1.299491 1.112123 15 1 0 1.260944 -1.299491 -1.112123 16 1 0 -0.343757 -2.147160 -1.327435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429817 3.5679856 2.2810415 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18444 -10.18444 -10.18438 -10.18438 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79553 -0.75758 -0.68440 -0.63883 Alpha occ. eigenvalues -- -0.56265 -0.52546 -0.47620 -0.44915 -0.43522 Alpha occ. eigenvalues -- -0.39882 -0.37909 -0.36757 -0.35433 -0.34043 Alpha occ. eigenvalues -- -0.33400 -0.22862 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00847 0.09661 0.11574 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14038 0.17728 0.18736 0.19106 Alpha virt. eigenvalues -- 0.19585 0.23226 0.23478 0.26873 0.32845 Alpha virt. eigenvalues -- 0.36271 0.40851 0.48507 0.49968 0.54632 Alpha virt. eigenvalues -- 0.55119 0.55846 0.58259 0.60944 0.62006 Alpha virt. eigenvalues -- 0.64526 0.64795 0.67149 0.70493 0.72820 Alpha virt. eigenvalues -- 0.78206 0.79565 0.83981 0.85405 0.87110 Alpha virt. eigenvalues -- 0.87696 0.88173 0.89981 0.91147 0.92632 Alpha virt. eigenvalues -- 0.94186 0.95482 0.98050 1.01400 1.09327 Alpha virt. eigenvalues -- 1.13659 1.21507 1.21896 1.27770 1.42531 Alpha virt. eigenvalues -- 1.53001 1.53119 1.53273 1.60703 1.64535 Alpha virt. eigenvalues -- 1.73581 1.78177 1.81225 1.86664 1.89448 Alpha virt. eigenvalues -- 1.96351 2.01929 2.05450 2.05806 2.06432 Alpha virt. eigenvalues -- 2.07112 2.13723 2.17982 2.25922 2.25976 Alpha virt. eigenvalues -- 2.30151 2.31335 2.35469 2.50900 2.51914 Alpha virt. eigenvalues -- 2.56685 2.58131 2.76037 2.81163 2.85088 Alpha virt. eigenvalues -- 2.89333 4.11771 4.27093 4.29082 4.38732 Alpha virt. eigenvalues -- 4.42737 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092649 0.566872 -0.042800 -0.021227 -0.023292 0.107317 2 C 0.566872 4.723726 0.566236 -0.023373 -0.041579 -0.023292 3 C -0.042800 0.566236 5.092839 0.108061 -0.023373 -0.021227 4 C -0.021227 -0.023373 0.108061 5.092839 0.566236 -0.042800 5 C -0.023292 -0.041579 -0.023373 0.566236 4.723726 0.566872 6 C 0.107317 -0.023292 -0.021227 -0.042800 0.566872 5.092649 7 H 0.364848 -0.025867 0.005212 0.000207 0.000373 -0.007162 8 H -0.054225 0.377124 -0.054239 0.000340 -0.001129 0.000338 9 H 0.000338 -0.001129 0.000340 -0.054239 0.377124 -0.054225 10 H -0.013095 -0.001343 0.001183 -0.008950 -0.035412 0.370487 11 H -0.007162 0.000373 0.000207 0.005212 -0.025867 0.364848 12 H 0.370487 -0.035412 -0.008950 0.001183 -0.001343 -0.013095 13 H 0.005212 -0.025872 0.364843 -0.007235 0.000375 0.000207 14 H -0.008943 -0.035398 0.370471 -0.013172 -0.001340 0.001186 15 H 0.001186 -0.001340 -0.013172 0.370471 -0.035398 -0.008943 16 H 0.000207 0.000375 -0.007235 0.364843 -0.025872 0.005212 7 8 9 10 11 12 1 C 0.364848 -0.054225 0.000338 -0.013095 -0.007162 0.370487 2 C -0.025867 0.377124 -0.001129 -0.001343 0.000373 -0.035412 3 C 0.005212 -0.054239 0.000340 0.001183 0.000207 -0.008950 4 C 0.000207 0.000340 -0.054239 -0.008950 0.005212 0.001183 5 C 0.000373 -0.001129 0.377124 -0.035412 -0.025867 -0.001343 6 C -0.007162 0.000338 -0.054225 0.370487 0.364848 -0.013095 7 H 0.567496 -0.007034 0.000054 0.000860 -0.001471 -0.041539 8 H -0.007034 0.617594 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617594 0.005751 -0.007034 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575628 -0.041539 -0.003860 11 H -0.001471 0.000054 -0.007034 -0.041539 0.567496 0.000860 12 H -0.041539 0.005751 -0.000051 -0.003860 0.000860 0.575628 13 H -0.000208 -0.007023 0.000054 -0.000008 -0.000002 -0.000053 14 H -0.000054 0.005748 -0.000052 -0.000174 -0.000008 0.005011 15 H -0.000008 -0.000052 0.005748 0.005011 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007023 -0.000053 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008943 0.001186 0.000207 2 C -0.025872 -0.035398 -0.001340 0.000375 3 C 0.364843 0.370471 -0.013172 -0.007235 4 C -0.007235 -0.013172 0.370471 0.364843 5 C 0.000375 -0.001340 -0.035398 -0.025872 6 C 0.000207 0.001186 -0.008943 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007023 0.005748 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005748 -0.007023 10 H -0.000008 -0.000174 0.005011 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000053 0.005011 -0.000174 -0.000008 13 H 0.567505 -0.041509 0.000866 -0.001480 14 H -0.041509 0.575637 -0.003883 0.000866 15 H 0.000866 -0.003883 0.575637 -0.041509 16 H -0.001480 0.000866 -0.041509 0.567505 Mulliken atomic charges: 1 1 C -0.338372 2 C -0.020100 3 C -0.338396 4 C -0.338396 5 C -0.020100 6 C -0.338372 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145566 11 H 0.144295 12 H 0.145566 13 H 0.144328 14 H 0.145615 15 H 0.145615 16 H 0.144328 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048511 2 C 0.096964 3 C -0.048453 4 C -0.048453 5 C 0.096964 6 C -0.048511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.3953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0611 Y= -0.0008 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6100 YY= -35.5678 ZZ= -42.4929 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2802 YY= 2.3224 ZZ= -4.6027 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2114 YYY= 0.0030 ZZZ= 0.0000 XYY= -1.5487 XXY= 0.0007 XXZ= 0.0000 XZZ= -2.5306 YZZ= -0.0026 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8409 YYYY= -319.0149 ZZZZ= -436.0229 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2632 XXZZ= -79.0060 YYZZ= -119.4645 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.251665075810D+02 E-N=-9.924810274362D+02 KE= 2.321703649262D+02 Symmetry A' KE= 1.160488395835D+02 Symmetry A" KE= 1.161215253427D+02 1|1|UNPC-CHWS-272|FTS|RB3LYP|6-31G(d)|C6H10|YC5410|07-Feb-2013|0||# op t=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||boat opt attempt 2 reopt||0,1|C,0.176700804,1.2199075418,1.1036359988|C,-0.4124 26147,0.0000156654,1.4283445121|C,0.1766118547,-1.2199960393,1.1026609 037|C,0.1766118547,-1.2199960393,-1.1026609037|C,-0.412426147,0.000015 6654,-1.4283445121|C,0.176700804,1.2199075418,-1.1036359988|H,-0.34419 21511,2.1471172896,1.3282050266|H,-1.4875306123,0.0000782135,1.6143667 903|H,-1.4875306123,0.0000782135,-1.6143667903|H,1.2605671384,1.299489 7418,-1.1125400632|H,-0.3441921511,2.1471172896,-1.3282050266|H,1.2605 671384,1.2994897418,1.1125400632|H,-0.3442527526,-2.1471677979,1.32743 45573|H,1.2604783126,-1.2995579436,1.1121227586|H,1.2604783126,-1.2995 579436,-1.1121227586|H,-0.3442527526,-2.1471677979,-1.3274345573||Vers ion=EM64W-G09RevC.01|State=1-A'|HF=-234.543093|RMSD=4.155e-009|RMSF=4. 259e-005|Dipole=0.0240339,-0.0003146,0.|Quadrupole=1.6952811,1.7266823 ,-3.4219634,0.0004325,0.,0.|PG=CS [X(C6H10)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 8 minutes 12.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 11:31:21 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\boatqst2second631gd.chk ------------------------ boat opt attempt 2 reopt ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.176700804,1.2199075418,1.1036359988 C,0,-0.412426147,0.0000156654,1.4283445121 C,0,0.1766118547,-1.2199960393,1.1026609037 C,0,0.1766118547,-1.2199960393,-1.1026609037 C,0,-0.412426147,0.0000156654,-1.4283445121 C,0,0.176700804,1.2199075418,-1.1036359988 H,0,-0.3441921511,2.1471172896,1.3282050266 H,0,-1.4875306123,0.0000782135,1.6143667903 H,0,-1.4875306123,0.0000782135,-1.6143667903 H,0,1.2605671384,1.2994897418,-1.1125400632 H,0,-0.3441921511,2.1471172896,-1.3282050266 H,0,1.2605671384,1.2994897418,1.1125400632 H,0,-0.3442527526,-2.1471677979,1.3274345573 H,0,1.2604783126,-1.2995579436,1.1121227586 H,0,1.2604783126,-1.2995579436,-1.1121227586 H,0,-0.3442527526,-2.1471677979,-1.3274345573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2073 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2053 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.479 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7469 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9444 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9234 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4694 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4414 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2408 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1548 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1587 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5173 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7332 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9246 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9344 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.4988 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4342 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5173 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.4988 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9344 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9246 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7332 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4342 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2408 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1587 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1548 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.479 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4694 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9234 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9444 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7469 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4414 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1921 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2493 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6297 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1883 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -33.9823 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5763 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9768 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8959 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8959 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1273 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9768 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1273 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2111 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6833 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0145 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2295 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2427 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5449 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9702 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.9018 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9018 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.128 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9702 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.128 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2111 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2295 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0145 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5449 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6833 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2427 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1921 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 33.9823 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6297 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2493 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5763 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1883 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176701 1.219908 1.103636 2 6 0 -0.412426 0.000016 1.428345 3 6 0 0.176612 -1.219996 1.102661 4 6 0 0.176612 -1.219996 -1.102661 5 6 0 -0.412426 0.000016 -1.428345 6 6 0 0.176701 1.219908 -1.103636 7 1 0 -0.344192 2.147117 1.328205 8 1 0 -1.487531 0.000078 1.614367 9 1 0 -1.487531 0.000078 -1.614367 10 1 0 1.260567 1.299490 -1.112540 11 1 0 -0.344192 2.147117 -1.328205 12 1 0 1.260567 1.299490 1.112540 13 1 0 -0.344253 -2.147168 1.327435 14 1 0 1.260478 -1.299558 1.112123 15 1 0 1.260478 -1.299558 -1.112123 16 1 0 -0.344253 -2.147168 -1.327435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.439904 1.393364 0.000000 4 C 3.289510 2.870781 2.205322 0.000000 5 C 2.871608 2.856689 2.870781 1.393364 0.000000 6 C 2.207272 2.871608 3.289510 2.439904 1.393069 7 H 1.086958 2.150518 3.414610 4.185427 3.494748 8 H 2.125675 1.091079 2.125981 3.411772 3.227064 9 H 3.412505 3.227064 3.411772 2.125981 1.091079 10 H 2.468306 3.308116 3.525604 2.742784 2.141792 11 H 2.654223 3.494748 4.185427 3.414610 2.150518 12 H 1.086821 2.141792 2.742784 3.525604 3.308116 13 H 3.414480 2.150634 1.086955 2.652605 3.494190 14 H 2.742691 2.141844 1.086824 2.467056 3.307790 15 H 3.525885 3.307790 2.467056 1.086824 2.141844 16 H 4.185534 3.494190 2.652605 1.086955 2.150634 6 7 8 9 10 6 C 0.000000 7 H 2.654223 0.000000 8 H 3.412505 2.449263 0.000000 9 H 2.125675 3.817817 3.228734 0.000000 10 H 1.086821 3.041539 4.083691 3.080964 0.000000 11 H 1.086958 2.656410 3.817817 2.449263 1.827631 12 H 2.468306 1.827631 3.080964 4.083691 2.225080 13 H 4.185534 4.294285 2.449506 3.817322 4.517563 14 H 3.525885 3.808048 3.081048 4.083424 3.421136 15 H 2.742691 4.517714 4.083424 3.081048 2.599048 16 H 3.414480 5.049090 3.817322 2.449506 3.808028 11 12 13 14 15 11 H 0.000000 12 H 3.041539 0.000000 13 H 5.049090 3.808028 0.000000 14 H 4.517714 2.599048 1.827557 0.000000 15 H 3.808048 3.421136 3.040566 2.224246 0.000000 16 H 4.294285 4.517563 2.654869 3.040566 1.827557 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177074 1.219935 1.103636 2 6 0 -0.412008 0.000021 1.428345 3 6 0 0.177074 -1.219969 1.102661 4 6 0 0.177074 -1.219969 -1.102661 5 6 0 -0.412008 0.000021 -1.428345 6 6 0 0.177074 1.219935 -1.103636 7 1 0 -0.343853 2.147126 1.328205 8 1 0 -1.487113 0.000045 1.614367 9 1 0 -1.487113 0.000045 -1.614367 10 1 0 1.260938 1.299556 -1.112540 11 1 0 -0.343853 2.147126 -1.328205 12 1 0 1.260938 1.299556 1.112540 13 1 0 -0.343757 -2.147160 1.327435 14 1 0 1.260944 -1.299491 1.112123 15 1 0 1.260944 -1.299491 -1.112123 16 1 0 -0.343757 -2.147160 -1.327435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429817 3.5679856 2.2810415 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1665075810 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 checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\boatqst2second631gd.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758173. SCF Done: E(RB3LYP) = -234.543092978 A.U. after 1 cycles Convg = 0.7317D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.72D+01 1.22D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.75D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.77D-03 9.52D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.70D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.19D-11 5.02D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-14 1.48D-08. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18444 -10.18444 -10.18438 -10.18438 -10.17263 Alpha occ. eigenvalues -- -10.17261 -0.79553 -0.75758 -0.68440 -0.63883 Alpha occ. eigenvalues -- -0.56265 -0.52546 -0.47620 -0.44915 -0.43522 Alpha occ. eigenvalues -- -0.39882 -0.37909 -0.36757 -0.35433 -0.34043 Alpha occ. eigenvalues -- -0.33400 -0.22862 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00847 0.09661 0.11574 0.12928 Alpha virt. eigenvalues -- 0.13500 0.14038 0.17728 0.18736 0.19106 Alpha virt. eigenvalues -- 0.19585 0.23226 0.23478 0.26873 0.32845 Alpha virt. eigenvalues -- 0.36271 0.40851 0.48507 0.49968 0.54632 Alpha virt. eigenvalues -- 0.55119 0.55846 0.58259 0.60944 0.62006 Alpha virt. eigenvalues -- 0.64526 0.64795 0.67149 0.70493 0.72820 Alpha virt. eigenvalues -- 0.78206 0.79565 0.83981 0.85405 0.87110 Alpha virt. eigenvalues -- 0.87696 0.88173 0.89981 0.91147 0.92632 Alpha virt. eigenvalues -- 0.94186 0.95482 0.98050 1.01400 1.09327 Alpha virt. eigenvalues -- 1.13659 1.21507 1.21896 1.27770 1.42531 Alpha virt. eigenvalues -- 1.53001 1.53119 1.53273 1.60703 1.64535 Alpha virt. eigenvalues -- 1.73581 1.78177 1.81225 1.86664 1.89448 Alpha virt. eigenvalues -- 1.96351 2.01929 2.05450 2.05806 2.06432 Alpha virt. eigenvalues -- 2.07112 2.13723 2.17982 2.25922 2.25976 Alpha virt. eigenvalues -- 2.30151 2.31335 2.35469 2.50900 2.51914 Alpha virt. eigenvalues -- 2.56685 2.58131 2.76037 2.81163 2.85088 Alpha virt. eigenvalues -- 2.89333 4.11771 4.27093 4.29082 4.38732 Alpha virt. eigenvalues -- 4.42737 4.53561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092649 0.566872 -0.042800 -0.021227 -0.023292 0.107317 2 C 0.566872 4.723726 0.566236 -0.023373 -0.041579 -0.023292 3 C -0.042800 0.566236 5.092839 0.108061 -0.023373 -0.021227 4 C -0.021227 -0.023373 0.108061 5.092839 0.566236 -0.042800 5 C -0.023292 -0.041579 -0.023373 0.566236 4.723726 0.566872 6 C 0.107317 -0.023292 -0.021227 -0.042800 0.566872 5.092649 7 H 0.364848 -0.025867 0.005212 0.000207 0.000373 -0.007162 8 H -0.054225 0.377124 -0.054239 0.000340 -0.001129 0.000338 9 H 0.000338 -0.001129 0.000340 -0.054239 0.377124 -0.054225 10 H -0.013095 -0.001343 0.001183 -0.008950 -0.035412 0.370487 11 H -0.007162 0.000373 0.000207 0.005212 -0.025867 0.364848 12 H 0.370487 -0.035412 -0.008950 0.001183 -0.001343 -0.013095 13 H 0.005212 -0.025872 0.364843 -0.007235 0.000375 0.000207 14 H -0.008943 -0.035398 0.370471 -0.013172 -0.001340 0.001186 15 H 0.001186 -0.001340 -0.013172 0.370471 -0.035398 -0.008943 16 H 0.000207 0.000375 -0.007235 0.364843 -0.025872 0.005212 7 8 9 10 11 12 1 C 0.364848 -0.054225 0.000338 -0.013095 -0.007162 0.370487 2 C -0.025867 0.377124 -0.001129 -0.001343 0.000373 -0.035412 3 C 0.005212 -0.054239 0.000340 0.001183 0.000207 -0.008950 4 C 0.000207 0.000340 -0.054239 -0.008950 0.005212 0.001183 5 C 0.000373 -0.001129 0.377124 -0.035412 -0.025867 -0.001343 6 C -0.007162 0.000338 -0.054225 0.370487 0.364848 -0.013095 7 H 0.567496 -0.007034 0.000054 0.000860 -0.001471 -0.041539 8 H -0.007034 0.617594 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617594 0.005751 -0.007034 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575628 -0.041539 -0.003860 11 H -0.001471 0.000054 -0.007034 -0.041539 0.567496 0.000860 12 H -0.041539 0.005751 -0.000051 -0.003860 0.000860 0.575628 13 H -0.000208 -0.007023 0.000054 -0.000008 -0.000002 -0.000053 14 H -0.000054 0.005748 -0.000052 -0.000174 -0.000008 0.005011 15 H -0.000008 -0.000052 0.005748 0.005011 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007023 -0.000053 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008943 0.001186 0.000207 2 C -0.025872 -0.035398 -0.001340 0.000375 3 C 0.364843 0.370471 -0.013172 -0.007235 4 C -0.007235 -0.013172 0.370471 0.364843 5 C 0.000375 -0.001340 -0.035398 -0.025872 6 C 0.000207 0.001186 -0.008943 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007023 0.005748 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005748 -0.007023 10 H -0.000008 -0.000174 0.005011 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000053 0.005011 -0.000174 -0.000008 13 H 0.567505 -0.041509 0.000866 -0.001480 14 H -0.041509 0.575637 -0.003883 0.000866 15 H 0.000866 -0.003883 0.575637 -0.041509 16 H -0.001480 0.000866 -0.041509 0.567505 Mulliken atomic charges: 1 1 C -0.338372 2 C -0.020100 3 C -0.338396 4 C -0.338396 5 C -0.020100 6 C -0.338372 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145566 11 H 0.144295 12 H 0.145566 13 H 0.144328 14 H 0.145615 15 H 0.145615 16 H 0.144328 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048511 2 C 0.096964 3 C -0.048453 4 C -0.048453 5 C 0.096964 6 C -0.048511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081123 2 C -0.122053 3 C 0.081435 4 C 0.081435 5 C -0.122053 6 C 0.081123 7 H -0.008423 8 H 0.004239 9 H 0.004239 10 H -0.013810 11 H -0.008423 12 H -0.013810 13 H -0.008598 14 H -0.013913 15 H -0.013913 16 H -0.008598 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058889 2 C -0.117814 3 C 0.058924 4 C 0.058924 5 C -0.117814 6 C 0.058889 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.3953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0611 Y= -0.0008 Z= 0.0000 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6100 YY= -35.5678 ZZ= -42.4929 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2802 YY= 2.3224 ZZ= -4.6027 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2114 YYY= 0.0030 ZZZ= 0.0000 XYY= -1.5487 XXY= 0.0007 XXZ= 0.0000 XZZ= -2.5306 YZZ= -0.0026 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8409 YYYY= -319.0149 ZZZZ= -436.0229 XXXY= 0.0016 XXXZ= 0.0000 YYYX= 0.0025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2632 XXZZ= -79.0060 YYZZ= -119.4645 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.251665075810D+02 E-N=-9.924810276113D+02 KE= 2.321703649975D+02 Symmetry A' KE= 1.160488396130D+02 Symmetry A" KE= 1.161215253845D+02 Exact polarizability: 55.240 0.011 80.948 0.000 0.000 72.783 Approx polarizability: 81.669 0.045 140.115 0.000 0.000 124.869 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.4338 -10.4496 -0.0012 -0.0008 -0.0006 14.1888 Low frequencies --- 16.6792 135.2365 261.9788 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -530.4338 135.1826 261.9788 Red. masses -- 9.1661 2.2433 6.7728 Frc consts -- 1.5195 0.0242 0.2739 IR Inten -- 0.3337 0.0000 0.2896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 0.01 0.01 0.35 2 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.03 0.00 0.14 3 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 0.01 -0.01 0.35 4 6 0.01 -0.03 0.43 0.16 0.04 0.01 0.01 -0.01 -0.35 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.14 6 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 0.01 0.01 -0.35 7 1 -0.02 0.01 0.20 0.33 0.04 0.04 0.01 0.02 0.28 8 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.01 0.00 0.20 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.01 0.00 -0.20 10 1 -0.02 -0.04 0.15 -0.17 0.22 -0.11 0.01 -0.02 -0.14 11 1 -0.02 0.01 -0.20 -0.33 -0.04 0.04 0.01 0.02 -0.28 12 1 -0.02 -0.04 -0.15 0.17 -0.22 -0.11 0.01 -0.02 0.14 13 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 0.01 -0.02 0.28 14 1 0.02 -0.04 0.15 -0.17 -0.22 0.11 0.01 0.02 0.13 15 1 0.02 -0.04 -0.15 0.17 0.22 0.11 0.01 0.02 -0.13 16 1 0.02 0.01 0.20 0.33 -0.04 -0.04 0.01 -0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.3684 384.8468 401.5836 Red. masses -- 4.4908 2.0930 1.7247 Frc consts -- 0.3047 0.1826 0.1639 IR Inten -- 0.0004 6.2744 1.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.21 0.09 0.00 0.07 -0.03 0.09 0.01 2 6 0.00 0.13 0.00 -0.01 0.00 -0.15 0.12 0.00 -0.03 3 6 -0.05 0.16 -0.20 0.09 0.00 0.08 -0.03 -0.09 0.01 4 6 0.05 -0.16 -0.20 -0.09 0.00 0.08 0.03 0.09 0.01 5 6 0.00 -0.13 0.00 0.01 0.00 -0.15 -0.12 0.00 -0.03 6 6 -0.05 -0.16 0.21 -0.09 0.00 0.07 0.03 -0.09 0.01 7 1 0.04 0.15 0.24 0.08 0.00 0.02 -0.28 -0.04 -0.02 8 1 0.00 0.17 0.00 -0.08 0.00 -0.53 0.10 0.00 -0.11 9 1 0.00 -0.17 0.00 0.08 0.00 -0.53 -0.10 0.00 -0.11 10 1 -0.05 -0.16 0.22 -0.09 0.05 0.25 0.05 -0.37 0.08 11 1 -0.04 -0.15 0.24 -0.08 0.00 0.02 0.28 0.04 -0.02 12 1 0.05 0.16 0.22 0.09 -0.05 0.25 -0.05 0.37 0.08 13 1 -0.04 0.15 -0.24 0.08 0.00 0.02 -0.28 0.04 -0.02 14 1 -0.05 0.16 -0.21 0.09 0.05 0.25 -0.05 -0.37 0.08 15 1 0.05 -0.16 -0.21 -0.09 -0.05 0.25 0.05 0.37 0.08 16 1 0.04 -0.15 -0.24 -0.08 0.00 0.02 0.28 -0.04 -0.02 7 8 9 A' A' A' Frequencies -- 404.0909 437.2157 747.6259 Red. masses -- 2.0931 1.8401 1.4067 Frc consts -- 0.2014 0.2072 0.4632 IR Inten -- 0.1495 0.0644 0.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 -0.02 0.09 0.03 0.01 -0.03 0.00 2 6 0.12 0.00 0.16 0.08 0.00 -0.11 0.00 0.00 0.13 3 6 -0.05 -0.04 -0.04 -0.02 -0.09 0.03 0.01 0.03 0.00 4 6 -0.05 -0.04 0.04 -0.02 -0.09 -0.03 0.01 0.03 0.00 5 6 0.12 0.00 -0.16 0.08 0.00 0.11 0.00 0.00 -0.13 6 6 -0.05 0.04 0.04 -0.02 0.09 -0.03 0.01 -0.03 0.00 7 1 -0.12 -0.02 0.07 -0.25 -0.03 -0.01 -0.13 -0.02 -0.38 8 1 0.17 0.00 0.49 0.05 0.00 -0.30 -0.06 0.00 -0.23 9 1 0.17 0.00 -0.49 0.05 0.00 0.30 -0.06 0.00 0.23 10 1 -0.06 0.19 0.17 -0.04 0.32 -0.11 0.01 0.08 -0.22 11 1 -0.12 -0.02 -0.07 -0.25 -0.03 0.01 -0.13 -0.02 0.38 12 1 -0.06 0.19 -0.17 -0.04 0.32 0.11 0.01 0.08 0.22 13 1 -0.12 0.02 0.07 -0.25 0.03 -0.01 -0.13 0.02 -0.38 14 1 -0.06 -0.19 -0.17 -0.04 -0.32 0.11 0.01 -0.08 0.21 15 1 -0.06 -0.19 0.17 -0.04 -0.32 -0.11 0.01 -0.08 -0.21 16 1 -0.12 0.02 -0.07 -0.25 0.03 0.01 -0.13 0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.4245 783.3028 831.6317 Red. masses -- 1.4516 1.1063 1.0968 Frc consts -- 0.5063 0.3999 0.4469 IR Inten -- 39.7887 1.7517 23.1697 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 -0.02 -0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 3 6 0.02 0.03 -0.03 0.04 0.01 0.02 0.02 -0.03 0.00 4 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 0.02 -0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 -0.02 -0.03 0.00 7 1 -0.06 0.01 -0.39 0.19 0.07 0.28 -0.01 0.06 -0.38 8 1 -0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 -0.02 -0.06 0.30 11 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 -0.01 0.06 0.38 12 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 -0.02 -0.06 -0.30 13 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 0.01 0.06 0.38 14 1 0.02 -0.03 0.14 0.03 -0.19 0.30 0.02 -0.06 0.30 15 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 0.02 -0.06 -0.30 16 1 0.06 0.01 -0.39 -0.19 0.07 0.28 0.01 0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.9145 960.5374 981.7033 Red. masses -- 1.1890 1.0635 1.2356 Frc consts -- 0.5240 0.5781 0.7016 IR Inten -- 0.0002 0.0002 2.4456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.03 0.01 0.01 -0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.08 3 6 0.06 0.03 0.00 0.03 0.01 -0.01 -0.01 -0.02 -0.04 4 6 -0.06 -0.03 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.08 6 6 0.06 -0.02 0.00 0.03 -0.01 0.01 -0.01 0.02 0.04 7 1 0.17 0.08 0.30 0.16 0.17 -0.20 0.07 -0.02 0.35 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.06 0.00 -0.28 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.06 0.00 0.28 10 1 0.05 0.16 -0.29 0.01 0.28 0.22 0.00 -0.03 -0.28 11 1 -0.17 -0.08 0.30 -0.16 -0.17 -0.20 0.07 -0.02 -0.35 12 1 -0.05 -0.16 -0.29 -0.01 -0.28 0.22 0.00 -0.03 0.28 13 1 -0.17 0.08 -0.30 -0.16 0.17 0.20 0.07 0.02 0.35 14 1 0.05 -0.16 0.29 0.01 -0.28 -0.22 0.01 0.02 0.28 15 1 -0.05 0.16 0.29 -0.01 0.28 -0.22 0.01 0.02 -0.28 16 1 0.17 -0.08 -0.30 0.16 -0.17 0.20 0.07 0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.4156 1012.9341 1020.1003 Red. masses -- 1.0829 1.3878 1.2414 Frc consts -- 0.6246 0.8389 0.7611 IR Inten -- 0.0953 0.2463 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 -0.16 -0.17 0.16 0.03 0.15 -0.38 0.03 -0.06 0.32 8 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.01 9 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.01 10 1 0.01 0.27 0.24 -0.01 -0.01 -0.26 -0.01 0.01 0.35 11 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.38 -0.03 0.06 0.32 12 1 0.01 0.27 -0.24 0.01 0.01 -0.26 0.01 -0.01 0.35 13 1 0.16 -0.17 -0.15 0.03 -0.15 -0.36 -0.03 -0.07 -0.35 14 1 -0.01 0.27 0.24 0.01 -0.01 -0.23 -0.01 -0.01 -0.37 15 1 -0.01 0.27 -0.24 -0.01 0.01 -0.23 0.01 0.01 -0.37 16 1 0.16 -0.17 0.15 -0.03 0.15 -0.36 0.03 0.07 -0.35 19 20 21 A' A" A' Frequencies -- 1037.4267 1040.7255 1080.1227 Red. masses -- 1.4362 1.4135 1.3455 Frc consts -- 0.9107 0.9020 0.9249 IR Inten -- 0.1730 42.6501 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.03 -0.08 0.01 0.01 0.08 -0.01 2 6 0.00 0.00 -0.05 -0.01 0.00 -0.06 -0.05 0.00 -0.03 3 6 0.02 0.09 -0.01 0.03 0.08 0.01 0.01 -0.08 -0.01 4 6 0.02 0.09 0.01 -0.03 -0.08 0.01 0.01 -0.08 0.01 5 6 0.00 0.00 0.05 0.01 0.00 -0.06 -0.05 0.00 0.03 6 6 0.02 -0.09 0.01 -0.03 0.08 0.01 0.01 0.08 0.01 7 1 -0.21 -0.25 0.11 -0.20 -0.18 -0.13 0.10 0.16 -0.13 8 1 0.07 0.00 0.34 0.09 0.00 0.44 0.03 0.00 0.42 9 1 0.07 0.00 -0.34 -0.09 0.00 0.44 0.03 0.00 -0.42 10 1 0.00 0.08 -0.24 -0.01 -0.07 0.20 0.03 -0.03 -0.31 11 1 -0.21 -0.25 -0.11 0.20 0.18 -0.13 0.10 0.16 0.13 12 1 0.00 0.08 0.24 0.01 0.07 0.20 0.03 -0.03 0.31 13 1 -0.21 0.25 0.12 -0.20 0.18 -0.13 0.10 -0.16 -0.13 14 1 0.00 -0.08 0.24 0.01 -0.07 0.20 0.03 0.03 0.31 15 1 0.00 -0.08 -0.24 -0.01 0.07 0.20 0.03 0.03 -0.31 16 1 -0.21 0.25 -0.12 0.20 -0.18 -0.13 0.10 -0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2761 1284.6994 1286.7660 Red. masses -- 1.3310 1.3790 2.1734 Frc consts -- 0.9169 1.3410 2.1203 IR Inten -- 7.2424 0.8523 0.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.03 0.03 2 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 3 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 4 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 5 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 6 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.03 0.03 7 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 8 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 -0.01 -0.06 9 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.01 -0.06 10 1 0.02 -0.09 -0.37 -0.04 -0.20 -0.17 0.07 0.43 0.04 11 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 12 1 -0.02 0.09 -0.37 -0.04 -0.20 0.17 -0.07 -0.43 0.04 13 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 14 1 -0.02 -0.09 -0.37 0.05 -0.21 -0.18 -0.07 0.43 0.04 15 1 0.02 0.09 -0.37 0.05 -0.21 0.18 0.07 -0.43 0.04 16 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 25 26 27 A' A" A' Frequencies -- 1294.0690 1305.0349 1447.5746 Red. masses -- 2.0194 1.2586 1.3212 Frc consts -- 1.9924 1.2630 1.6312 IR Inten -- 0.5660 0.0000 3.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.05 -0.04 0.02 0.03 -0.01 -0.01 2 6 -0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 -0.02 0.05 -0.03 -0.02 -0.03 -0.01 0.01 4 6 0.09 -0.02 0.02 -0.05 0.03 -0.02 -0.03 -0.01 -0.01 5 6 -0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.03 0.02 0.05 0.04 0.02 0.03 -0.01 0.01 7 1 -0.01 -0.04 0.09 -0.05 -0.03 -0.01 -0.27 -0.20 0.06 8 1 -0.17 -0.01 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 -0.01 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.42 0.16 0.05 0.19 0.04 0.03 -0.20 0.02 11 1 -0.01 -0.04 -0.09 0.05 0.03 -0.01 -0.27 -0.20 -0.06 12 1 0.06 0.42 -0.16 -0.05 -0.19 0.04 0.03 -0.20 -0.02 13 1 -0.02 0.05 0.09 0.05 -0.03 0.01 0.27 -0.20 -0.06 14 1 0.06 -0.41 -0.16 0.05 -0.19 -0.04 -0.03 -0.20 0.02 15 1 0.06 -0.41 0.16 -0.05 0.19 -0.04 -0.03 -0.20 -0.02 16 1 -0.02 0.05 -0.09 -0.05 0.03 0.01 0.27 -0.20 0.06 28 29 30 A" A" A' Frequencies -- 1459.9903 1542.4541 1556.6812 Red. masses -- 1.1881 1.3411 1.2926 Frc consts -- 1.4921 1.8799 1.8455 IR Inten -- 0.0000 0.3389 5.4919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.07 -0.01 -0.04 -0.06 0.01 2 6 0.00 0.08 0.00 -0.04 0.00 0.02 0.03 0.00 -0.02 3 6 -0.02 0.01 -0.01 0.04 -0.07 -0.01 -0.04 0.06 0.01 4 6 0.02 -0.01 -0.01 -0.04 0.07 -0.01 -0.04 0.06 -0.01 5 6 0.00 -0.08 0.00 0.04 0.00 0.02 0.03 0.00 0.02 6 6 -0.02 -0.01 0.01 -0.04 -0.07 -0.01 -0.04 -0.06 -0.01 7 1 -0.31 -0.19 0.03 -0.34 -0.16 0.03 0.33 0.15 -0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 -0.05 -0.07 0.31 -0.05 -0.06 0.31 -0.07 11 1 0.31 0.19 0.03 0.34 0.16 0.03 0.33 0.15 0.02 12 1 0.03 -0.28 -0.05 0.07 -0.31 -0.05 -0.06 0.31 0.07 13 1 0.31 -0.19 -0.03 -0.34 0.16 0.03 0.33 -0.16 -0.02 14 1 -0.03 -0.28 0.05 0.07 0.31 -0.05 -0.06 -0.32 0.07 15 1 0.03 0.28 0.05 -0.07 -0.31 -0.05 -0.06 -0.32 -0.07 16 1 -0.31 0.19 -0.03 0.34 -0.16 0.03 0.33 -0.16 0.02 31 32 33 A' A" A" Frequencies -- 1575.1388 1639.2231 3135.5272 Red. masses -- 1.8794 3.4713 1.0843 Frc consts -- 2.7473 5.4957 6.2806 IR Inten -- 0.1999 0.0000 8.4815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.04 0.14 -0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 -0.01 3 6 0.03 -0.09 0.01 -0.04 0.14 0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 -0.01 0.04 -0.14 0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 -0.01 6 6 -0.03 -0.09 0.01 -0.04 -0.14 -0.02 0.00 -0.01 0.00 7 1 0.26 0.06 0.05 -0.20 0.01 -0.01 0.06 -0.10 -0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 0.12 10 1 -0.06 0.33 -0.09 -0.09 0.29 -0.02 0.03 0.00 0.00 11 1 0.26 0.06 -0.05 0.20 -0.01 -0.01 -0.06 0.10 -0.02 12 1 -0.06 0.33 0.09 0.09 -0.29 -0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 -0.05 0.20 0.01 0.01 0.06 0.10 -0.02 14 1 0.06 0.33 -0.09 -0.09 -0.29 0.02 -0.03 0.00 0.00 15 1 0.06 0.33 0.09 0.09 0.29 0.02 0.03 0.00 0.00 16 1 -0.26 0.05 0.05 -0.20 -0.01 0.01 -0.06 -0.10 -0.02 34 35 36 A' A" A" Frequencies -- 3138.7404 3148.0111 3152.0009 Red. masses -- 1.0856 1.0582 1.0616 Frc consts -- 6.3011 6.1789 6.2141 IR Inten -- 33.3333 0.0018 10.7898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 0.15 -0.25 -0.06 8 1 0.68 0.00 -0.12 0.00 0.00 0.00 0.13 0.00 -0.02 9 1 0.68 0.00 0.12 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 0.01 0.00 0.00 0.38 0.02 0.00 0.39 0.02 0.01 11 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 -0.15 0.25 -0.06 12 1 0.01 0.00 0.00 -0.38 -0.02 0.00 -0.39 -0.02 0.01 13 1 -0.05 -0.09 0.02 -0.16 -0.27 0.06 0.15 0.25 -0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.38 0.02 0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.38 -0.02 0.01 16 1 -0.05 -0.09 -0.02 0.16 0.27 0.06 -0.15 -0.25 -0.06 37 38 39 A' A' A" Frequencies -- 3157.5208 3163.1635 3226.4252 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.1987 6.2468 6.8482 IR Inten -- 31.4883 5.2255 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.28 -0.07 -0.17 0.28 0.07 -0.18 0.33 0.07 8 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.01 0.30 0.02 0.00 11 1 0.17 -0.28 0.07 -0.17 0.28 -0.07 0.18 -0.33 0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 -0.01 -0.30 -0.02 0.00 13 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 0.19 0.34 -0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 0.32 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 0.01 -0.32 0.03 0.00 16 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 -0.19 -0.34 -0.08 40 41 42 A" A' A' Frequencies -- 3227.5258 3237.7651 3241.5462 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8470 6.8858 6.8987 IR Inten -- 1.2070 14.6055 48.4073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 7 1 0.19 -0.34 -0.08 0.17 -0.31 -0.07 -0.17 0.30 0.07 8 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 9 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.33 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.19 0.34 -0.08 0.17 -0.31 0.07 -0.17 0.30 -0.07 12 1 0.31 0.03 0.00 0.33 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.32 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.32 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.20046 505.81516 791.19174 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21323 0.17124 0.10947 Rotational constants (GHZ): 4.44298 3.56799 2.28104 1 imaginary frequencies ignored. Zero-point vibrational energy 369558.0 (Joules/Mol) 88.32647 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.50 376.93 488.27 553.71 577.79 (Kelvin) 581.40 629.06 1075.67 1107.03 1127.00 1196.53 1244.42 1382.00 1412.45 1423.55 1457.38 1467.70 1492.62 1497.37 1554.05 1555.71 1848.39 1851.37 1861.87 1877.65 2082.73 2100.60 2219.24 2239.71 2266.27 2358.47 4511.32 4515.94 4529.28 4535.02 4542.96 4551.08 4642.10 4643.68 4658.42 4663.86 Zero-point correction= 0.140757 (Hartree/Particle) Thermal correction to Energy= 0.147092 Thermal correction to Enthalpy= 0.148036 Thermal correction to Gibbs Free Energy= 0.111347 Sum of electronic and zero-point Energies= -234.402336 Sum of electronic and thermal Energies= -234.396001 Sum of electronic and thermal Enthalpies= -234.395057 Sum of electronic and thermal Free Energies= -234.431746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.301 24.518 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.524 18.556 11.501 Vibration 1 0.613 1.918 2.871 Vibration 2 0.669 1.742 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.608392D-51 -51.215816 -117.928775 Total V=0 0.337178D+14 13.527859 31.149047 Vib (Bot) 0.144222D-63 -63.840967 -146.999259 Vib (Bot) 1 0.150608D+01 0.177847 0.409509 Vib (Bot) 2 0.740679D+00 -0.130370 -0.300188 Vib (Bot) 3 0.547367D+00 -0.261721 -0.602635 Vib (Bot) 4 0.468214D+00 -0.329556 -0.758831 Vib (Bot) 5 0.443319D+00 -0.353284 -0.813466 Vib (Bot) 6 0.439755D+00 -0.356789 -0.821537 Vib (Bot) 7 0.396266D+00 -0.402013 -0.925670 Vib (V=0) 0.799298D+01 0.902708 2.078563 Vib (V=0) 1 0.208691D+01 0.319503 0.735682 Vib (V=0) 2 0.139365D+01 0.144153 0.331924 Vib (V=0) 3 0.124136D+01 0.093897 0.216205 Vib (V=0) 4 0.118500D+01 0.073718 0.169742 Vib (V=0) 5 0.116823D+01 0.067528 0.155490 Vib (V=0) 6 0.116587D+01 0.066651 0.153469 Vib (V=0) 7 0.113799D+01 0.056137 0.129260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144329D+06 5.159353 11.879850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034101 -0.000008842 0.000083867 2 6 0.000065096 0.000051568 -0.000005553 3 6 -0.000020939 -0.000021164 -0.000134379 4 6 -0.000020939 -0.000021164 0.000134379 5 6 0.000065096 0.000051568 0.000005553 6 6 -0.000034101 -0.000008842 -0.000083867 7 1 -0.000000894 0.000002548 0.000023388 8 1 -0.000017729 -0.000008407 0.000028966 9 1 -0.000017729 -0.000008407 -0.000028966 10 1 0.000003332 0.000011353 -0.000026082 11 1 -0.000000894 0.000002548 -0.000023388 12 1 0.000003332 0.000011353 0.000026082 13 1 0.000000599 -0.000008671 0.000031811 14 1 0.000004635 -0.000018386 0.000073103 15 1 0.000004635 -0.000018386 -0.000073103 16 1 0.000000599 -0.000008671 -0.000031811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134379 RMS 0.000042591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128766 RMS 0.000024808 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03652 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01482 0.02386 0.02475 0.02992 0.03104 Eigenvalues --- 0.03793 0.03890 0.04164 0.04846 0.05287 Eigenvalues --- 0.05328 0.05489 0.05492 0.05598 0.05864 Eigenvalues --- 0.06509 0.06973 0.07574 0.10573 0.10824 Eigenvalues --- 0.12091 0.13132 0.17803 0.34718 0.34961 Eigenvalues --- 0.35545 0.35681 0.35880 0.36085 0.36106 Eigenvalues --- 0.36149 0.36172 0.36392 0.37921 0.43331 Eigenvalues --- 0.43579 0.51532 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 -0.57639 0.57520 -0.11819 0.11819 0.11788 D41 D33 D18 D5 D38 1 -0.11788 -0.11586 0.11586 0.11566 -0.11566 Angle between quadratic step and forces= 80.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061703 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.22D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00001 0.00000 0.00029 0.00029 2.63281 R2 4.17114 0.00013 0.00000 -0.00092 -0.00092 4.17022 R3 2.05405 0.00001 0.00000 0.00004 0.00004 2.05409 R4 2.05379 0.00000 0.00000 0.00004 0.00004 2.05384 R5 2.63308 0.00004 0.00000 -0.00026 -0.00026 2.63281 R6 2.06184 0.00002 0.00000 0.00008 0.00008 2.06192 R7 4.16745 0.00000 0.00000 0.00277 0.00277 4.17022 R8 2.05405 0.00001 0.00000 0.00005 0.00005 2.05409 R9 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R10 2.63308 0.00004 0.00000 -0.00026 -0.00026 2.63281 R11 2.05380 0.00001 0.00000 0.00004 0.00004 2.05384 R12 2.05405 0.00001 0.00000 0.00005 0.00005 2.05409 R13 2.63252 -0.00001 0.00000 0.00029 0.00029 2.63281 R14 2.06184 0.00002 0.00000 0.00008 0.00008 2.06192 R15 2.05379 0.00000 0.00000 0.00004 0.00004 2.05384 R16 2.05405 0.00001 0.00000 0.00004 0.00004 2.05409 A1 1.80605 -0.00003 0.00000 0.00027 0.00027 1.80632 A2 2.08998 -0.00001 0.00000 -0.00039 -0.00039 2.08959 A3 2.07597 0.00000 0.00000 -0.00008 -0.00008 2.07589 A4 1.77890 0.00003 0.00000 0.00053 0.00053 1.77943 A5 1.57899 0.00002 0.00000 0.00065 0.00065 1.57963 A6 1.99738 -0.00001 0.00000 -0.00025 -0.00025 1.99713 A7 2.13351 0.00006 0.00000 0.00051 0.00051 2.13401 A8 2.04474 -0.00002 0.00000 -0.00014 -0.00014 2.04459 A9 2.04481 -0.00004 0.00000 -0.00021 -0.00021 2.04459 A10 1.80672 -0.00001 0.00000 -0.00040 -0.00040 1.80632 A11 2.08974 -0.00001 0.00000 -0.00015 -0.00015 2.08959 A12 2.07563 -0.00001 0.00000 0.00026 0.00026 2.07589 A13 1.77909 0.00002 0.00000 0.00033 0.00033 1.77942 A14 1.57950 0.00004 0.00000 0.00013 0.00013 1.57963 A15 1.99725 -0.00001 0.00000 -0.00013 -0.00013 1.99713 A16 1.80672 -0.00001 0.00000 -0.00040 -0.00040 1.80632 A17 1.57950 0.00004 0.00000 0.00013 0.00013 1.57963 A18 1.77909 0.00002 0.00000 0.00033 0.00033 1.77942 A19 2.07563 -0.00001 0.00000 0.00026 0.00026 2.07589 A20 2.08974 -0.00001 0.00000 -0.00015 -0.00015 2.08959 A21 1.99725 -0.00001 0.00000 -0.00013 -0.00013 1.99713 A22 2.13351 0.00006 0.00000 0.00051 0.00051 2.13401 A23 2.04481 -0.00004 0.00000 -0.00021 -0.00021 2.04459 A24 2.04474 -0.00002 0.00000 -0.00014 -0.00014 2.04459 A25 1.80605 -0.00003 0.00000 0.00027 0.00027 1.80632 A26 1.57899 0.00002 0.00000 0.00065 0.00065 1.57963 A27 1.77890 0.00003 0.00000 0.00053 0.00053 1.77943 A28 2.07597 0.00000 0.00000 -0.00008 -0.00008 2.07589 A29 2.08998 -0.00001 0.00000 -0.00039 -0.00039 2.08959 A30 1.99738 -0.00001 0.00000 -0.00025 -0.00025 1.99713 D1 1.12036 -0.00001 0.00000 0.00002 0.00002 1.12038 D2 -1.64496 -0.00001 0.00000 -0.00039 -0.00039 -1.64535 D3 3.08277 0.00001 0.00000 0.00068 0.00068 3.08345 D4 0.31745 0.00001 0.00000 0.00027 0.00027 0.31772 D5 -0.59310 -0.00001 0.00000 -0.00088 -0.00088 -0.59399 D6 2.92476 -0.00002 0.00000 -0.00129 -0.00129 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 -0.00013 -0.00013 -2.09413 D9 2.17984 0.00000 0.00000 -0.00008 -0.00008 2.17976 D10 -2.17984 0.00000 0.00000 0.00008 0.00008 -2.17976 D11 2.00935 0.00000 0.00000 -0.00005 -0.00005 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 0.00013 0.00013 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00935 0.00000 0.00000 0.00005 0.00005 -2.00930 D16 -1.12070 0.00000 0.00000 0.00032 0.00032 -1.12038 D17 -3.08371 -0.00002 0.00000 0.00026 0.00026 -3.08344 D18 0.59367 0.00004 0.00000 0.00032 0.00032 0.59399 D19 1.64461 0.00000 0.00000 0.00074 0.00074 1.64535 D20 -0.31840 -0.00001 0.00000 0.00068 0.00068 -0.31772 D21 -2.92421 0.00005 0.00000 0.00074 0.00074 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09387 0.00000 0.00000 0.00025 0.00025 2.09413 D24 -2.17995 0.00001 0.00000 0.00019 0.00019 -2.17976 D25 2.17995 -0.00001 0.00000 -0.00019 -0.00019 2.17976 D26 -2.00936 0.00000 0.00000 0.00006 0.00006 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09387 0.00000 0.00000 -0.00025 -0.00025 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00936 0.00000 0.00000 -0.00006 -0.00006 2.00930 D31 1.12070 0.00000 0.00000 -0.00032 -0.00032 1.12038 D32 -1.64461 0.00000 0.00000 -0.00074 -0.00074 -1.64535 D33 -0.59367 -0.00004 0.00000 -0.00032 -0.00032 -0.59399 D34 2.92421 -0.00005 0.00000 -0.00074 -0.00074 2.92347 D35 3.08371 0.00002 0.00000 -0.00026 -0.00026 3.08344 D36 0.31840 0.00001 0.00000 -0.00068 -0.00068 0.31772 D37 -1.12036 0.00001 0.00000 -0.00002 -0.00002 -1.12038 D38 0.59310 0.00001 0.00000 0.00088 0.00088 0.59399 D39 -3.08277 -0.00001 0.00000 -0.00068 -0.00068 -3.08345 D40 1.64496 0.00001 0.00000 0.00039 0.00039 1.64535 D41 -2.92476 0.00002 0.00000 0.00129 0.00129 -2.92347 D42 -0.31745 -0.00001 0.00000 -0.00027 -0.00027 -0.31772 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002060 0.001800 NO RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-9.498539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|YC5410|07-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||boa t opt attempt 2 reopt||0,1|C,0.176700804,1.2199075418,1.1036359988|C,- 0.412426147,0.0000156654,1.4283445121|C,0.1766118547,-1.2199960393,1.1 026609037|C,0.1766118547,-1.2199960393,-1.1026609037|C,-0.412426147,0. 0000156654,-1.4283445121|C,0.176700804,1.2199075418,-1.1036359988|H,-0 .3441921511,2.1471172896,1.3282050266|H,-1.4875306123,0.0000782135,1.6 143667903|H,-1.4875306123,0.0000782135,-1.6143667903|H,1.2605671384,1. 2994897418,-1.1125400632|H,-0.3441921511,2.1471172896,-1.3282050266|H, 1.2605671384,1.2994897418,1.1125400632|H,-0.3442527526,-2.1471677979,1 .3274345573|H,1.2604783126,-1.2995579436,1.1121227586|H,1.2604783126,- 1.2995579436,-1.1121227586|H,-0.3442527526,-2.1471677979,-1.3274345573 ||Version=EM64W-G09RevC.01|State=1-A'|HF=-234.543093|RMSD=7.317e-010|R MSF=4.259e-005|ZeroPoint=0.1407572|Thermal=0.1470916|Dipole=0.0240341, -0.0003145,0.|DipoleDeriv=0.0896398,-0.0284873,0.1271949,-0.0417004,0. 0684602,-0.0202202,-0.0603572,0.0087323,0.0852691,0.1361996,-0.0001228 ,-0.2143485,-0.0001094,-0.0533368,0.0006402,0.0215605,0.0006452,-0.449 0213,0.089621,0.0284554,0.1274149,0.0417724,0.0689667,0.0202395,-0.060 1125,-0.0090601,0.0857186,0.089621,0.0284553,-0.1274149,0.0417724,0.06 89666,-0.0202395,0.0601125,0.0090602,0.0857186,0.1361996,-0.0001227,0. 2143485,-0.0001094,-0.0533368,-0.0006402,-0.0215605,-0.0006452,-0.4490 213,0.0896398,-0.0284873,-0.1271949,-0.0417004,0.0684602,0.0202202,0.0 603572,-0.0087323,0.085269,0.0142795,0.0525968,0.0115673,0.0406602,-0. 0700784,-0.0478639,0.0207892,-0.0934954,0.0305297,-0.136397,-0.0000047 ,0.0976326,0.000014,0.0265789,-0.0000879,0.0154697,-0.0001253,0.122535 6,-0.136397,-0.0000047,-0.0976326,0.000014,0.0265789,0.0000879,-0.0154 697,0.0001253,0.1225356,-0.1038092,-0.0270239,0.0168193,0.0179619,0.01 48378,0.0161388,-0.0111093,0.0379094,0.0475402,0.0142795,0.0525968,-0. 0115673,0.0406602,-0.0700784,0.0478639,-0.0207892,0.0934954,0.0305297, -0.1038092,-0.0270239,-0.0168193,0.0179619,0.0148378,-0.0161388,0.0111 093,-0.0379094,0.0475402,0.0143147,-0.0525882,0.0115379,-0.040663,-0.0 701818,0.0478906,0.0208023,0.0935783,0.0300733,-0.1038483,0.0271746,-0 .0170011,-0.0179357,0.0147536,0.0161171,0.0110271,0.0379685,0.0473549, -0.1038483,0.0271746,0.0170011,-0.0179357,0.0147536,-0.0161171,-0.0110 271,-0.0379685,0.0473549,0.0143147,-0.0525882,-0.0115379,-0.040663,-0. 0701818,-0.0478906,-0.0208023,-0.0935783,0.0300733|Polar=55.2402938,0. 0121178,80.9480173,0.,0.,72.7832087|PG=CS [X(C6H10)]|NImag=1||0.641886 69,0.01708626,0.69663542,-0.06119422,0.03068249,0.07472937,-0.16775590 ,-0.11972677,0.03784580,0.65113408,-0.09410241,-0.29608175,-0.00150540 ,0.00027522,0.68854759,0.03836424,0.05616019,-0.05346847,-0.12434221,0 .00013220,0.20267536,0.01808963,-0.00063341,-0.01759969,-0.16755498,0. 09381415,0.03837043,0.64177534,0.00063573,-0.05884678,0.02643409,0.119 43724,-0.29551635,-0.05625327,-0.01679709,0.69619461,-0.01760701,-0.02 648835,0.04438280,0.03782570,0.00150936,-0.05353180,-0.06103467,-0.030 68286,0.07459679,0.00538570,0.00560380,-0.01343039,-0.00073739,-0.0136 6561,0.00024395,-0.01863073,0.00616888,0.01713484,0.64177534,-0.005604 12,-0.01861484,0.02892694,-0.00217334,0.02849573,0.00135185,0.00616888 ,-0.03041772,-0.03274899,-0.01679709,0.69619461,0.01344556,0.02896099, -0.04223480,0.00201496,-0.07033311,-0.01979892,-0.01713484,0.03274899, 0.07622000,0.06103467,0.03068286,0.07459679,-0.00074239,0.00215436,-0. 00198528,0.00655203,0.00000771,0.00602371,-0.00073739,-0.00217334,-0.0 0201496,-0.16755498,0.11943724,-0.03782570,0.65113408,0.01366456,0.028 48870,-0.07022452,0.00000771,-0.06637076,0.00000145,-0.01366561,0.0284 9573,0.07033311,0.09381415,-0.29551635,-0.00150936,0.00027522,0.688547 59,-0.00022373,0.00140954,-0.01976263,-0.00602371,-0.00000145,-0.01972 082,-0.00024395,-0.00135185,-0.01979892,-0.03837043,0.05625327,-0.0535 3180,0.12434221,-0.00013220,0.20267536,-0.01849837,-0.00616778,0.01709 660,-0.00074239,0.01366456,0.00022373,0.00538570,-0.00560412,-0.013445 56,0.01808963,0.00063573,0.01760701,-0.16775590,-0.09410241,-0.0383642 4,0.64188669,-0.00616778,-0.03026118,0.03267882,0.00215436,0.02848870, -0.00140954,0.00560380,-0.01861484,-0.02896099,-0.00063341,-0.05884678 ,0.02648835,-0.11972677,-0.29608175,-0.05616019,0.01708626,0.69663542, -0.01709660,-0.03267882,0.07591386,0.00198528,0.07022452,-0.01976263,0 .01343039,-0.02892694,-0.04223480,0.01759969,-0.02643409,0.04438280,-0 .03784580,0.00150540,-0.05346847,0.06119422,-0.03068249,0.07472937,-0. 12604458,0.11828614,0.03356811,0.00926782,-0.01203993,-0.00468931,-0.0 0017994,-0.00281120,0.00061401,0.00001543,-0.00076853,0.00129615,0.000 37998,0.00132687,-0.00009519,-0.00042844,-0.00225902,-0.00215089,0.125 10936,0.11671649,-0.26085550,-0.04821953,0.01641241,-0.01854472,-0.008 30604,-0.00414999,-0.00332378,0.00221683,-0.00012800,0.00032162,0.0001 9716,-0.00006959,-0.00010082,-0.00014973,-0.00008891,0.00020567,0.0008 2083,-0.12654149,0.27695729,0.03428585,-0.06003574,-0.03978945,-0.0056 4926,0.01388586,0.00376102,0.00331779,-0.00046416,0.00197889,0.0001721 7,-0.00208787,0.00245133,0.00083409,0.00294715,0.00000287,0.00282626,- 0.00774896,-0.00658606,-0.03449320,0.05275367,0.04200850,-0.01246023,0 .00107340,0.00135278,-0.31648750,0.00001128,0.05048372,-0.01244764,-0. 00107463,0.00134812,-0.00007905,0.00016003,-0.00010571,-0.00047239,0.0 0000023,0.00022535,-0.00007798,-0.00015885,-0.00010438,0.00102096,-0.0 0011915,-0.00111666,0.33818222,-0.03063805,0.00144918,0.00293869,0.000 02346,-0.05835757,-0.00001529,0.03062710,0.00144841,-0.00293380,-0.000 21557,0.00038054,-0.00030507,0.00000076,-0.00036684,0.00000009,0.00021 529,0.00038068,0.00030269,0.00029289,0.00115707,-0.00048308,-0.0000093 9,0.06147590,0.00850847,0.00083708,0.00170710,0.04144607,-0.00001658,- 0.04739925,0.00852265,-0.00083506,0.00170402,-0.00067344,-0.00044834,0 .00104279,-0.00062497,-0.00000417,0.00132194,-0.00066944,0.00045409,0. 00105011,-0.00126192,0.00028624,-0.00418749,-0.05604516,0.00001666,0.0 3655261,-0.00007798,-0.00015885,0.00010438,-0.00047239,0.00000023,-0.0 0022535,-0.00007905,0.00016003,0.00010571,-0.01244764,-0.00107463,-0.0 0134812,-0.31648750,0.00001128,-0.05048372,-0.01246023,0.00107340,-0.0 0135278,-0.00001635,-0.00005282,-0.00009963,0.00034401,-0.00000020,0.0 0014022,0.33818222,0.00021529,0.00038068,-0.00030269,0.00000076,-0.000 36684,-0.00000009,-0.00021557,0.00038054,0.00030507,0.03062710,0.00144 841,0.00293380,0.00002346,-0.05835757,0.00001529,-0.03063805,0.0014491 8,-0.00293869,0.00002001,-0.00004194,-0.00000196,-0.00000020,0.0001137 0,-0.00000020,-0.00000939,0.06147590,0.00066944,-0.00045409,0.00105011 ,0.00062497,0.00000417,0.00132194,0.00067344,0.00044834,0.00104279,-0. 00852265,0.00083506,0.00170402,-0.04144607,0.00001658,-0.04739925,-0.0 0850847,-0.00083708,0.00170710,-0.00000870,0.00004367,-0.00016026,-0.0 0014022,0.00000020,-0.00104003,0.05604516,-0.00001666,0.03655261,-0.00 201812,-0.00006418,-0.00038873,0.00070278,0.00013977,-0.00015663,-0.00 019524,-0.00017943,-0.00009407,0.00102717,0.00127587,-0.00007944,-0.01 231744,0.00068295,-0.00018507,-0.33800498,-0.01768087,-0.00318025,0.00 024793,-0.00013649,0.00002147,0.00017082,0.00015958,0.00020866,0.00057 443,-0.00232691,-0.00074270,0.35756406,-0.00066551,-0.00038053,0.00105 494,-0.00010670,0.00081178,0.00006340,0.00009087,-0.00028188,-0.000515 95,-0.00042078,0.00126939,0.00012844,-0.02972918,0.00341007,0.00057528 ,-0.01565590,-0.06009223,0.00027822,0.00010166,0.00008685,0.00004569,0 .00004054,-0.00001498,-0.00002930,-0.00223325,-0.00436302,-0.00132157, 0.02145225,0.05440349,0.00989185,0.00416389,-0.01636410,-0.00071385,-0 .00750988,0.00085383,-0.00198046,0.00393710,0.00446067,-0.00103426,0.0 0413321,-0.00871219,-0.01150992,-0.01165666,0.00023632,0.00842183,0.00 887580,-0.01974501,-0.00003850,-0.00012785,-0.00073372,0.00006050,-0.0 0023911,0.00031495,-0.00244846,-0.00254061,0.00656699,0.00463081,0.001 23862,0.03359781,-0.00042844,-0.00225902,0.00215089,0.00037998,0.00132 687,0.00009519,0.00001543,-0.00076853,-0.00129615,-0.00017994,-0.00281 120,-0.00061401,0.00926782,-0.01203993,0.00468931,-0.12604458,0.118286 14,-0.03356811,0.00044004,-0.00006969,-0.00045145,-0.00001635,0.000020 01,0.00000870,0.00102096,0.00029289,0.00126192,-0.01091538,0.02582201, -0.00668090,0.12510936,-0.00008891,0.00020567,-0.00082083,-0.00006959, -0.00010082,0.00014973,-0.00012800,0.00032162,-0.00019716,-0.00414999, -0.00332378,-0.00221683,0.01641241,-0.01854472,0.00830604,0.11671649,- 0.26085550,0.04821953,-0.00006969,0.00065062,0.00022200,-0.00005282,-0 .00004194,-0.00004367,-0.00011915,0.00115707,-0.00028624,-0.00259100,0 .00452254,-0.00106660,-0.12654149,0.27695729,-0.00282626,0.00774896,-0 .00658606,-0.00083409,-0.00294715,0.00000287,-0.00017217,0.00208787,0. 00245133,-0.00331779,0.00046416,0.00197889,0.00564926,-0.01388586,0.00 376102,-0.03428585,0.06003574,-0.03978945,0.00045145,-0.00022200,0.000 72467,0.00009963,0.00000196,-0.00016026,0.00111666,0.00048308,-0.00418 749,0.00049043,-0.00091435,0.00067338,0.03449320,-0.05275367,0.0420085 0,-0.33800498,-0.01768087,0.00318025,-0.01231744,0.00068295,0.00018507 ,0.00102717,0.00127587,0.00007944,-0.00019524,-0.00017943,0.00009407,0 .00070278,0.00013977,0.00015663,-0.00201812,-0.00006418,0.00038873,-0. 01091538,-0.00259100,-0.00049043,0.00057443,-0.00232691,0.00074270,0.0 0017082,0.00015958,-0.00020866,0.00213469,0.00001627,0.00101272,0.0002 4793,-0.00013649,-0.00002147,0.35756406,-0.01565590,-0.06009223,-0.000 27822,-0.02972918,0.00341007,-0.00057528,-0.00042078,0.00126939,-0.000 12844,0.00009087,-0.00028188,0.00051595,-0.00010670,0.00081178,-0.0000 6340,-0.00066551,-0.00038053,-0.00105494,0.02582201,0.00452254,0.00091 435,-0.00223325,-0.00436302,0.00132157,0.00004054,-0.00001498,0.000029 30,0.00001627,0.00084675,0.00036622,0.00010166,0.00008685,-0.00004569, 0.02145225,0.05440349,-0.00842183,-0.00887580,-0.01974501,0.01150992,0 .01165666,0.00023632,0.00103426,-0.00413321,-0.00871219,0.00198046,-0. 00393710,0.00446067,0.00071385,0.00750988,0.00085383,-0.00989185,-0.00 416389,-0.01636410,0.00668090,0.00106660,0.00067338,0.00244846,0.00254 061,0.00656699,-0.00006050,0.00023911,0.00031495,-0.00101272,-0.000366 22,-0.00092256,0.00003850,0.00012785,-0.00073372,-0.00463081,-0.001238 62,0.03359781,-0.00017978,0.00281147,0.00061112,0.00926336,0.01203258, -0.00469486,-0.12602903,-0.11827639,0.03359014,-0.00042626,0.00226947, -0.00215828,0.00038089,-0.00132915,-0.00009666,0.00001616,0.00077067,0 .00129541,0.00060718,0.00079091,0.00025973,0.00102033,-0.00029411,-0.0 0125855,-0.00001648,-0.00001983,-0.00000860,0.00007203,0.00007022,-0.0 0025280,0.00007109,0.00000559,-0.00004642,0.00035221,0.00049144,0.0001 6821,0.12509256,0.00415050,-0.00332897,-0.00221230,-0.01641074,-0.0185 3996,0.00831017,-0.11671178,-0.26084690,0.04825504,0.00008922,0.000205 35,-0.00082087,0.00007019,-0.00009825,0.00014920,0.00012757,0.00032087 ,-0.00019920,-0.00079183,-0.00122863,0.00032017,0.00011956,0.00115778, -0.00028615,0.00005280,-0.00004215,-0.00004369,0.00002046,0.00000091,- 0.00000805,-0.00000570,0.00000642,-0.00001515,-0.00004232,0.00018610,0 .00005914,0.12653501,0.27694337,0.00331832,0.00046050,0.00195068,-0.00 566570,-0.01391595,0.00375423,0.03430735,0.06008291,-0.03979806,0.0028 4672,0.00779835,-0.00662590,0.00084044,-0.00295667,-0.00000225,0.00017 293,0.00209601,0.00245201,0.00025865,-0.00032493,0.00054776,-0.0011119 6,0.00048703,-0.00416866,-0.00010028,0.00000221,-0.00016038,0.00005445 ,-0.00001968,-0.00031410,0.00004679,-0.00001540,-0.00031692,0.00048005 ,0.00030160,-0.00006023,-0.03451421,-0.05278861,0.04207647,0.00102831, -0.00127477,0.00007972,-0.01231699,-0.00067616,0.00017808,-0.33798958, 0.01767264,0.00302121,-0.00202343,0.00006486,0.00038502,0.00070403,-0. 00014207,0.00015641,-0.00019572,0.00017956,0.00009596,0.00035278,0.000 04219,0.00048240,0.00057399,0.00232502,0.00073900,0.00017086,-0.000160 04,-0.00020839,0.00013008,0.00001100,-0.00005279,0.00007212,-0.0000204 7,-0.00005446,0.00047497,0.00071506,-0.00086244,-0.01091436,0.00259034 ,-0.00050223,0.35754552,0.00041808,0.00126461,0.00013047,0.02972878,0. 00340807,0.00060188,0.01565748,-0.06008772,0.00027673,0.00067073,-0.00 037968,0.00106047,0.00010618,0.00081509,0.00006215,-0.00009179,-0.0002 8334,-0.00051784,-0.00049193,0.00018632,-0.00030211,0.00223102,-0.0043 6202,-0.00132530,-0.00004059,-0.00001475,-0.00002945,-0.00001095,-0.00 021845,0.00028848,-0.00007024,0.00000099,-0.00001985,-0.00071500,-0.00 018680,-0.00020458,-0.02582625,0.00452398,-0.00093927,-0.02144756,0.05 439557,0.00103872,0.00414072,-0.00869296,0.01153428,-0.01165594,0.0002 3033,-0.00858516,0.00887717,-0.01971812,-0.00994137,0.00417077,-0.0164 1752,0.00071773,-0.00751602,0.00084824,0.00197987,0.00393555,0.0044575 4,0.00016748,-0.00005849,-0.00006242,0.00244419,-0.00254824,0.00653877 ,-0.00006105,-0.00023888,0.00031679,0.00005320,0.00028853,-0.00116627, 0.00025226,-0.00000816,-0.00031209,-0.00086065,0.00020444,0.00131423,0 .00669094,-0.00106913,0.00067245,-0.00445221,0.00123861,0.03365123,-0. 00019572,0.00017956,-0.00009596,0.00070403,-0.00014207,-0.00015641,-0. 00202343,0.00006486,-0.00038502,-0.33798958,0.01767264,-0.00302121,-0. 01231699,-0.00067616,-0.00017808,0.00102831,-0.00127477,-0.00007972,0. 00007212,-0.00002047,0.00005446,0.00017086,-0.00016004,0.00020839,0.00 057399,0.00232502,-0.00073900,0.00047497,0.00071506,0.00086244,0.00035 278,0.00004219,-0.00048240,0.00013008,0.00001100,0.00005279,0.00024880 ,0.00013682,0.00002194,0.00213862,-0.00001644,-0.00101664,0.35754552,- 0.00009179,-0.00028334,0.00051784,0.00010618,0.00081509,-0.00006215,0. 00067073,-0.00037968,-0.00106047,0.01565748,-0.06008772,-0.00027673,0. 02972878,0.00340807,-0.00060188,0.00041808,0.00126461,-0.00013047,-0.0 0007024,0.00000099,0.00001985,-0.00004059,-0.00001475,0.00002945,0.002 23102,-0.00436202,0.00132530,-0.00071500,-0.00018680,0.00020458,-0.000 49193,0.00018632,0.00030211,-0.00001095,-0.00021845,-0.00028848,-0.000 10152,0.00008708,-0.00004634,-0.00001644,0.00085105,0.00036674,-0.0214 4756,0.05439557,-0.00197987,-0.00393555,0.00445754,-0.00071773,0.00751 602,0.00084824,0.00994137,-0.00417077,-0.01641752,0.00858516,-0.008877 17,-0.01971812,-0.01153428,0.01165594,0.00023033,-0.00103872,-0.004140 72,-0.00869296,-0.00025226,0.00000816,-0.00031209,0.00006105,0.0002388 8,0.00031679,-0.00244419,0.00254824,0.00653877,0.00086065,-0.00020444, 0.00131423,-0.00016748,0.00005849,-0.00006242,-0.00005320,-0.00028853, -0.00116627,-0.00003842,0.00012769,-0.00073894,0.00101664,-0.00036674, -0.00092127,0.00445221,-0.00123861,0.03365123,0.00001616,0.00077067,-0 .00129541,0.00038089,-0.00132915,0.00009666,-0.00042626,0.00226947,0.0 0215828,-0.12602903,-0.11827639,-0.03359014,0.00926336,0.01203258,0.00 469486,-0.00017978,0.00281147,-0.00061112,0.00007109,0.00000559,0.0000 4642,-0.00001648,-0.00001983,0.00000860,0.00102033,-0.00029411,0.00125 855,0.00035221,0.00049144,-0.00016821,0.00060718,0.00079091,-0.0002597 3,0.00007203,0.00007022,0.00025280,0.00044129,0.00006989,-0.00045326,0 .00024880,-0.00010152,0.00003842,-0.01091436,-0.02582625,-0.00669094,0 .12509256,0.00012757,0.00032087,0.00019920,0.00007019,-0.00009825,-0.0 0014920,0.00008922,0.00020535,0.00082087,-0.11671178,-0.26084690,-0.04 825504,-0.01641074,-0.01853996,-0.00831017,0.00415050,-0.00332897,0.00 221230,-0.00000570,0.00000642,0.00001515,0.00005280,-0.00004215,0.0000 4369,0.00011956,0.00115778,0.00028615,-0.00004232,0.00018610,-0.000059 14,-0.00079183,-0.00122863,-0.00032017,0.00002046,0.00000091,0.0000080 5,0.00006989,0.00065301,-0.00022176,0.00013682,0.00008708,-0.00012769, 0.00259034,0.00452398,0.00106913,0.12653501,0.27694337,-0.00017293,-0. 00209601,0.00245201,-0.00084044,0.00295667,-0.00000225,-0.00284672,-0. 00779835,-0.00662590,-0.03430735,-0.06008291,-0.03979806,0.00566570,0. 01391595,0.00375423,-0.00331832,-0.00046050,0.00195068,-0.00004679,0.0 0001540,-0.00031692,0.00010028,-0.00000221,-0.00016038,0.00111196,-0.0 0048703,-0.00416866,-0.00048005,-0.00030160,-0.00006023,-0.00025865,0. 00032493,0.00054776,-0.00005445,0.00001968,-0.00031410,0.00045326,0.00 022176,0.00073182,-0.00002194,0.00004634,-0.00073894,0.00050223,0.0009 3927,0.00067245,0.03451421,0.05278861,0.04207647||0.00003410,0.0000088 4,-0.00008387,-0.00006510,-0.00005157,0.00000555,0.00002094,0.00002116 ,0.00013438,0.00002094,0.00002116,-0.00013438,-0.00006510,-0.00005157, -0.00000555,0.00003410,0.00000884,0.00008387,0.00000089,-0.00000255,-0 .00002339,0.00001773,0.00000841,-0.00002897,0.00001773,0.00000841,0.00 002897,-0.00000333,-0.00001135,0.00002608,0.00000089,-0.00000255,0.000 02339,-0.00000333,-0.00001135,-0.00002608,-0.00000060,0.00000867,-0.00 003181,-0.00000464,0.00001839,-0.00007310,-0.00000464,0.00001839,0.000 07310,-0.00000060,0.00000867,0.00003181|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 11:34:12 2013.