Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3GB Default route: MaxDisk=10GB --------------------------------------------------------------- # 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=-5,140=1/1,2,3; 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=1,13=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=20,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- DA TS 1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26067 -0.54993 0.68498 C -1.26067 -0.54993 -0.74967 C -0.32581 0.28343 -1.37016 C -0.32581 0.28343 1.30548 C 1.35982 -0.15418 -0.80057 H -0.47586 0.27002 -2.45361 C 1.35982 -0.15418 0.80057 H 2.20412 0.42407 -1.19458 H 1.49101 -1.18526 -1.15213 H -0.47586 0.27002 2.38892 H 2.20412 0.42407 1.19458 H 1.49101 -1.18526 1.15213 H -1.93701 -1.08217 1.34197 H -1.93701 -1.08217 -1.40666 H -0.33155 1.21792 0.80518 H -0.28343 1.33437 -0.67638 Add virtual bond connecting atoms C5 and C3 Dist= 3.46D+00. Add virtual bond connecting atoms C7 and C4 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4347 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3977 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3977 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.8323 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.26 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.8132 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.06 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.6011 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.3562 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 127.3568 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 116.2014 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.3562 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 127.3568 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 116.2014 calculate D2E/DX2 analytically ! ! A7 A(2,3,5) 109.568 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 109.9169 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 105.9839 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 115.5417 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 89.8338 calculate D2E/DX2 analytically ! ! A12 A(6,3,16) 124.0704 calculate D2E/DX2 analytically ! ! A13 A(1,4,7) 110.7497 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 109.9169 calculate D2E/DX2 analytically ! ! A15 A(1,4,15) 108.2097 calculate D2E/DX2 analytically ! ! A16 A(7,4,10) 113.601 calculate D2E/DX2 analytically ! ! A17 A(7,4,15) 94.9552 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 118.5251 calculate D2E/DX2 analytically ! ! A19 A(3,5,7) 108.1113 calculate D2E/DX2 analytically ! ! A20 A(3,5,8) 118.0787 calculate D2E/DX2 analytically ! ! A21 A(3,5,9) 103.5811 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 111.0577 calculate D2E/DX2 analytically ! ! A23 A(7,5,9) 108.6873 calculate D2E/DX2 analytically ! ! A24 A(8,5,9) 106.7593 calculate D2E/DX2 analytically ! ! A25 A(4,7,5) 106.168 calculate D2E/DX2 analytically ! ! A26 A(4,7,11) 119.2389 calculate D2E/DX2 analytically ! ! A27 A(4,7,12) 104.4019 calculate D2E/DX2 analytically ! ! A28 A(5,7,11) 111.0577 calculate D2E/DX2 analytically ! ! A29 A(5,7,12) 108.6873 calculate D2E/DX2 analytically ! ! A30 A(11,7,12) 106.7593 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -176.4864 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 176.4864 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -58.6664 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) 174.9887 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) 44.1526 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,7) 124.4459 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,10) -1.899 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,15) -132.7352 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 57.0231 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) -174.9887 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -38.6363 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,5) -126.0892 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,6) 1.899 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) 138.2514 calculate D2E/DX2 analytically ! ! D17 D(2,3,5,7) -52.2671 calculate D2E/DX2 analytically ! ! D18 D(2,3,5,8) -179.3486 calculate D2E/DX2 analytically ! ! D19 D(2,3,5,9) 62.9351 calculate D2E/DX2 analytically ! ! D20 D(6,3,5,7) -177.0563 calculate D2E/DX2 analytically ! ! D21 D(6,3,5,8) 55.8623 calculate D2E/DX2 analytically ! ! D22 D(6,3,5,9) -61.854 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,7) 54.6636 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,8) -72.4179 calculate D2E/DX2 analytically ! ! D25 D(16,3,5,9) 169.8659 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,5) 52.8335 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,11) 179.0629 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,12) -61.9298 calculate D2E/DX2 analytically ! ! D29 D(10,4,7,5) 177.1016 calculate D2E/DX2 analytically ! ! D30 D(10,4,7,11) -56.6691 calculate D2E/DX2 analytically ! ! D31 D(10,4,7,12) 62.3382 calculate D2E/DX2 analytically ! ! D32 D(15,4,7,5) -58.7756 calculate D2E/DX2 analytically ! ! D33 D(15,4,7,11) 67.4538 calculate D2E/DX2 analytically ! ! D34 D(15,4,7,12) -173.5389 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,11) -131.0399 calculate D2E/DX2 analytically ! ! D37 D(3,5,7,12) 111.8044 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,4) 131.0399 calculate D2E/DX2 analytically ! ! D39 D(8,5,7,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(8,5,7,12) -117.1557 calculate D2E/DX2 analytically ! ! D41 D(9,5,7,4) -111.8044 calculate D2E/DX2 analytically ! ! D42 D(9,5,7,11) 117.1557 calculate D2E/DX2 analytically ! ! D43 D(9,5,7,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260671 -0.549930 0.684983 2 6 0 -1.260671 -0.549930 -0.749672 3 6 0 -0.325809 0.283427 -1.370165 4 6 0 -0.325809 0.283427 1.305475 5 6 0 1.359821 -0.154185 -0.800574 6 1 0 -0.475859 0.270016 -2.453609 7 6 0 1.359821 -0.154185 0.800574 8 1 0 2.204125 0.424065 -1.194580 9 1 0 1.491007 -1.185262 -1.152131 10 1 0 -0.475859 0.270016 2.388920 11 1 0 2.204125 0.424065 1.194580 12 1 0 1.491007 -1.185262 1.152131 13 1 0 -1.937009 -1.082173 1.341972 14 1 0 -1.937009 -1.082173 -1.406661 15 1 0 -0.331547 1.217917 0.805181 16 1 0 -0.283433 1.334366 -0.676384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434655 0.000000 3 C 2.406674 1.397663 0.000000 4 C 1.397663 2.406674 2.675640 0.000000 5 C 3.038168 2.650694 1.832289 2.732818 0.000000 6 H 3.337514 2.047350 1.093867 3.762102 2.506430 7 C 2.652725 3.070318 2.782976 1.813223 1.601147 8 H 4.060324 3.626488 2.539916 3.559581 1.096569 9 H 3.369030 2.852604 2.346360 3.390825 1.097234 10 H 2.047350 3.337514 3.762102 1.093867 3.704394 11 H 3.634992 4.090671 3.605310 2.536265 2.242289 12 H 2.862447 3.404737 3.438000 2.341235 2.212100 13 H 1.082752 2.261789 3.437516 2.112383 4.039895 14 H 2.261789 1.082752 2.112383 3.437516 3.478159 15 H 2.000750 2.531032 2.367580 1.060000 2.705890 16 H 2.521682 2.123896 1.260000 2.243666 2.220696 6 7 8 9 10 6 H 0.000000 7 C 3.760235 0.000000 8 H 2.964996 2.242289 0.000000 9 H 2.771324 2.212100 1.760759 0.000000 10 H 4.842528 2.464246 4.477445 4.304119 0.000000 11 H 4.529385 1.096569 2.389160 2.933518 2.938110 12 H 4.357495 1.097234 2.933518 2.304263 2.741540 13 H 4.286002 3.467472 5.084470 4.240574 2.249328 14 H 2.249328 4.074572 4.411658 3.438998 4.286002 15 H 3.396918 2.177937 3.325489 3.595559 1.851370 16 H 2.080480 2.664108 2.699096 3.118252 3.250531 11 12 13 14 15 11 H 0.000000 12 H 1.760759 0.000000 13 H 4.409021 3.434816 0.000000 14 H 5.117050 4.278942 2.748633 0.000000 15 H 2.685417 3.036009 2.855883 3.572138 0.000000 16 H 3.243008 3.583383 3.556365 3.017827 1.486913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220409 0.808507 -0.281853 2 6 0 1.342737 -0.620921 -0.279975 3 6 0 0.374552 -1.325592 0.440803 4 6 0 0.146409 1.340302 0.437300 5 6 0 -1.291935 -0.897361 -0.189058 6 1 0 0.616981 -2.392243 0.446207 7 6 0 -1.428459 0.697954 -0.191154 8 1 0 -2.160461 -1.366507 0.288464 9 1 0 -1.273185 -1.249964 -1.227924 10 1 0 0.204074 2.432646 0.439868 11 1 0 -2.364177 1.013949 0.285336 12 1 0 -1.469662 1.045905 -1.230940 13 1 0 1.894984 1.525034 -0.733393 14 1 0 2.129351 -1.213586 -0.729795 15 1 0 0.087250 0.834337 1.366869 16 1 0 0.152564 -0.646908 1.478930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6339216 4.0475445 2.5068220 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1582286954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537824466 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0117 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.42D-02 1.20D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-02 7.46D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-04 1.87D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-07 7.33D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-10 1.77D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-13 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.20090 -10.19556 -10.19513 -10.18405 -10.17812 Alpha occ. eigenvalues -- -10.17685 -0.81915 -0.72419 -0.71667 -0.60277 Alpha occ. eigenvalues -- -0.58719 -0.50943 -0.49701 -0.45022 -0.40157 Alpha occ. eigenvalues -- -0.39083 -0.37823 -0.36747 -0.36080 -0.32125 Alpha occ. eigenvalues -- -0.31948 -0.28128 -0.21222 Alpha virt. eigenvalues -- 0.00184 0.07600 0.09391 0.10638 0.12739 Alpha virt. eigenvalues -- 0.14162 0.14893 0.16230 0.18477 0.21008 Alpha virt. eigenvalues -- 0.21241 0.23438 0.23561 0.26399 0.28314 Alpha virt. eigenvalues -- 0.35800 0.38886 0.47405 0.50738 0.55540 Alpha virt. eigenvalues -- 0.57235 0.57939 0.59577 0.61398 0.62496 Alpha virt. eigenvalues -- 0.64900 0.65658 0.67988 0.71394 0.72973 Alpha virt. eigenvalues -- 0.77206 0.80388 0.82414 0.84025 0.85536 Alpha virt. eigenvalues -- 0.87403 0.87702 0.90477 0.90920 0.93225 Alpha virt. eigenvalues -- 0.95471 0.95922 0.98400 1.02955 1.05836 Alpha virt. eigenvalues -- 1.15321 1.21809 1.27851 1.31344 1.39067 Alpha virt. eigenvalues -- 1.46362 1.49504 1.56952 1.62353 1.63928 Alpha virt. eigenvalues -- 1.70111 1.80848 1.83104 1.91254 1.92276 Alpha virt. eigenvalues -- 1.95834 1.97388 2.04345 2.07228 2.11699 Alpha virt. eigenvalues -- 2.15396 2.17323 2.22229 2.26470 2.27456 Alpha virt. eigenvalues -- 2.30083 2.32888 2.40377 2.42897 2.44030 Alpha virt. eigenvalues -- 2.56147 2.58509 2.63839 2.66127 2.81909 Alpha virt. eigenvalues -- 2.96626 4.07074 4.17461 4.29828 4.33163 Alpha virt. eigenvalues -- 4.48118 4.59656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892662 0.633794 -0.042246 0.445727 -0.020921 0.006479 2 C 0.633794 4.885297 0.427474 -0.042813 -0.031892 -0.041475 3 C -0.042246 0.427474 5.080565 -0.029877 0.296838 0.368698 4 C 0.445727 -0.042813 -0.029877 5.047591 -0.027513 0.000498 5 C -0.020921 -0.031892 0.296838 -0.027513 5.113358 -0.019335 6 H 0.006479 -0.041475 0.368698 0.000498 -0.019335 0.572749 7 C -0.032199 -0.018061 -0.027709 0.306389 0.373242 0.001921 8 H 0.000594 0.002080 -0.013163 0.001074 0.359501 -0.000251 9 H 0.002507 -0.003390 -0.027579 0.001481 0.367398 -0.000182 10 H -0.036808 0.006349 0.000872 0.368620 0.002170 -0.000021 11 H 0.002062 0.000519 0.000934 -0.012264 -0.034318 -0.000034 12 H -0.003056 0.002041 0.001440 -0.026536 -0.033271 -0.000064 13 H 0.374389 -0.037837 0.005181 -0.062952 -0.000089 -0.000150 14 H -0.037922 0.372896 -0.063704 0.005351 0.002335 -0.007824 15 H -0.052997 -0.023661 -0.002891 0.357894 -0.015906 0.000229 16 H -0.028800 -0.049795 0.340032 -0.009506 -0.052011 -0.015276 7 8 9 10 11 12 1 C -0.032199 0.000594 0.002507 -0.036808 0.002062 -0.003056 2 C -0.018061 0.002080 -0.003390 0.006349 0.000519 0.002041 3 C -0.027709 -0.013163 -0.027579 0.000872 0.000934 0.001440 4 C 0.306389 0.001074 0.001481 0.368620 -0.012264 -0.026536 5 C 0.373242 0.359501 0.367398 0.002170 -0.034318 -0.033271 6 H 0.001921 -0.000251 -0.000182 -0.000021 -0.000034 -0.000064 7 C 5.105255 -0.034619 -0.033982 -0.019416 0.359879 0.369743 8 H -0.034619 0.587349 -0.042353 -0.000047 -0.005352 0.004641 9 H -0.033982 -0.042353 0.590348 -0.000068 0.004735 -0.009482 10 H -0.019416 -0.000047 -0.000068 0.575887 -0.000205 -0.000642 11 H 0.359879 -0.005352 0.004735 -0.000205 0.585707 -0.042895 12 H 0.369743 0.004641 -0.009482 -0.000642 -0.042895 0.586141 13 H 0.002109 0.000006 0.000007 -0.008761 -0.000081 0.000391 14 H -0.000084 -0.000081 0.000376 -0.000140 0.000006 0.000005 15 H -0.047775 0.001170 0.000293 -0.024046 -0.001156 0.003891 16 H -0.019131 -0.000940 0.003820 0.000516 0.001502 0.000340 13 14 15 16 1 C 0.374389 -0.037922 -0.052997 -0.028800 2 C -0.037837 0.372896 -0.023661 -0.049795 3 C 0.005181 -0.063704 -0.002891 0.340032 4 C -0.062952 0.005351 0.357894 -0.009506 5 C -0.000089 0.002335 -0.015906 -0.052011 6 H -0.000150 -0.007824 0.000229 -0.015276 7 C 0.002109 -0.000084 -0.047775 -0.019131 8 H 0.000006 -0.000081 0.001170 -0.000940 9 H 0.000007 0.000376 0.000293 0.003820 10 H -0.008761 -0.000140 -0.024046 0.000516 11 H -0.000081 0.000006 -0.001156 0.001502 12 H 0.000391 0.000005 0.003891 0.000340 13 H 0.596294 -0.004360 0.006478 -0.000129 14 H -0.004360 0.598018 -0.000235 0.005007 15 H 0.006478 -0.000235 0.600239 0.037812 16 H -0.000129 0.005007 0.037812 0.663628 Mulliken charges: 1 1 C -0.103266 2 C -0.081526 3 C -0.314865 4 C -0.323163 5 C -0.279585 6 H 0.134037 7 C -0.285561 8 H 0.140392 9 H 0.146071 10 H 0.135739 11 H 0.140961 12 H 0.147315 13 H 0.129504 14 H 0.130356 15 H 0.160660 16 H 0.122933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026237 2 C 0.048831 3 C -0.057896 4 C -0.026764 5 C 0.006878 7 C 0.002714 APT charges: 1 1 C -0.509979 2 C -0.465595 3 C -0.801751 4 C -0.812633 5 C -0.907970 6 H 0.533234 7 C -0.902965 8 H 0.528196 9 H 0.395099 10 H 0.519111 11 H 0.532070 12 H 0.400076 13 H 0.524370 14 H 0.525690 15 H 0.252517 16 H 0.190528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014391 2 C 0.060096 3 C -0.077989 4 C -0.041005 5 C 0.015325 7 C 0.029182 Electronic spatial extent (au): = 567.9780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1993 Y= 0.0104 Z= -0.1165 Tot= 0.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7259 YY= -36.3634 ZZ= -39.4344 XY= -0.2500 XZ= -0.8768 YZ= 0.2084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1153 YY= 1.4778 ZZ= -1.5931 XY= -0.2500 XZ= -0.8768 YZ= 0.2084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3162 YYY= 0.6104 ZZZ= -0.8386 XYY= 4.7002 XXY= -0.8810 XXZ= -2.1260 XZZ= -1.1936 YZZ= 0.7006 YYZ= -2.1924 XYZ= 0.1249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.5371 YYYY= -303.0141 ZZZZ= -101.7050 XXXY= -1.5706 XXXZ= -9.7815 YYYX= -0.6978 YYYZ= 0.0381 ZZZX= 1.1768 ZZZY= 1.6925 XXYY= -107.1617 XXZZ= -78.1720 YYZZ= -72.7181 XXYZ= -0.1815 YYXZ= -2.2692 ZZXY= 0.2223 N-N= 2.311582286954D+02 E-N=-1.004043832532D+03 KE= 2.318261527314D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.769 -1.900 121.574 -7.334 -0.235 70.878 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030203570 -0.030490882 -0.084783763 2 6 -0.027958504 -0.024169419 0.085422368 3 6 0.079606118 0.054690822 0.035999236 4 6 0.076714562 -0.011735966 0.023616544 5 6 -0.033119273 -0.014489421 0.017683340 6 1 0.013103301 0.017115222 0.002201416 7 6 -0.038412041 -0.012858754 -0.025434595 8 1 -0.012115641 0.009216634 -0.003934506 9 1 -0.000997691 0.002899212 -0.000159679 10 1 0.010994553 0.011334766 -0.001092196 11 1 -0.012493369 0.009895510 0.003879270 12 1 -0.001720782 0.003193820 0.000166661 13 1 -0.005907771 -0.008518742 -0.008404309 14 1 -0.006301540 -0.008065450 0.007880728 15 1 -0.002962513 0.036358834 0.006949042 16 1 -0.008225840 -0.034376186 -0.059989557 ------------------------------------------------------------------- Cartesian Forces: Max 0.085422368 RMS 0.031170279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061980811 RMS 0.017134589 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00062 0.00094 0.01238 0.01374 0.01518 Eigenvalues --- 0.01785 0.02224 0.02894 0.03132 0.03512 Eigenvalues --- 0.04150 0.04322 0.04847 0.05640 0.05899 Eigenvalues --- 0.06025 0.06710 0.06931 0.07134 0.08835 Eigenvalues --- 0.09641 0.09936 0.09940 0.11141 0.11704 Eigenvalues --- 0.12147 0.17103 0.19479 0.20412 0.20956 Eigenvalues --- 0.33062 0.33386 0.33954 0.34182 0.34365 Eigenvalues --- 0.34513 0.36830 0.36872 0.37970 0.41051 Eigenvalues --- 0.45823 0.48314 Eigenvectors required to have negative eigenvalues: R6 R9 D16 D10 D13 1 -0.56834 -0.44539 -0.27455 0.25630 -0.20117 D7 A11 D42 D8 R12 1 0.15924 0.14349 -0.14142 0.13908 0.13704 RFO step: Lambda0=4.986154974D-02 Lambda=-9.34168485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03690383 RMS(Int)= 0.00165299 Iteration 2 RMS(Cart)= 0.00169976 RMS(Int)= 0.00071631 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00071630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71110 -0.06088 0.00000 -0.04283 -0.04234 2.66876 R2 2.64120 0.05964 0.00000 0.02280 0.02296 2.66416 R3 2.04610 0.00278 0.00000 0.00253 0.00253 2.04864 R4 2.64120 0.05864 0.00000 0.02156 0.02185 2.66305 R5 2.04610 0.00312 0.00000 0.00289 0.00289 2.04899 R6 3.46253 -0.04794 0.00000 0.14557 0.14530 3.60782 R7 2.06711 -0.00419 0.00000 -0.00612 -0.00612 2.06099 R8 2.38105 -0.06198 0.00000 -0.15552 -0.15552 2.22553 R9 3.42649 -0.04707 0.00000 0.08842 0.08840 3.51489 R10 2.06711 -0.00273 0.00000 -0.00458 -0.00458 2.06253 R11 2.00311 0.02879 0.00000 0.00665 0.00665 2.00976 R12 3.02573 -0.02422 0.00000 -0.08174 -0.08222 2.94351 R13 2.07221 -0.00305 0.00000 -0.00322 -0.00322 2.06900 R14 2.07347 -0.00279 0.00000 -0.00600 -0.00600 2.06747 R15 2.07221 -0.00301 0.00000 -0.00311 -0.00311 2.06911 R16 2.07347 -0.00316 0.00000 -0.00486 -0.00486 2.06861 A1 2.03080 0.00427 0.00000 0.01473 0.01428 2.04508 A2 2.22280 -0.01486 0.00000 -0.02612 -0.02697 2.19582 A3 2.02810 0.01090 0.00000 0.01500 0.01412 2.04222 A4 2.03080 0.00880 0.00000 0.01351 0.01344 2.04424 A5 2.22280 -0.01669 0.00000 -0.02591 -0.02658 2.19622 A6 2.02810 0.00823 0.00000 0.01530 0.01463 2.04273 A7 1.91232 -0.02162 0.00000 -0.05723 -0.05662 1.85570 A8 1.91841 0.01807 0.00000 0.03908 0.03727 1.95568 A9 1.84977 0.00708 0.00000 0.04324 0.04155 1.89131 A10 2.01658 -0.00333 0.00000 -0.02066 -0.02041 1.99617 A11 1.56790 0.01505 0.00000 -0.02374 -0.02261 1.54529 A12 2.16544 -0.01933 0.00000 0.00121 -0.00090 2.16454 A13 1.93295 -0.02295 0.00000 -0.04307 -0.04264 1.89030 A14 1.91841 0.01660 0.00000 0.03425 0.03337 1.95178 A15 1.88862 0.00675 0.00000 0.03982 0.03852 1.92714 A16 1.98271 -0.00032 0.00000 -0.01643 -0.01643 1.96629 A17 1.65728 0.00923 0.00000 -0.02345 -0.02253 1.63475 A18 2.06865 -0.01284 0.00000 -0.00142 -0.00295 2.06571 A19 1.88690 0.00844 0.00000 -0.00036 -0.00073 1.88617 A20 2.06086 -0.01482 0.00000 -0.04224 -0.04200 2.01886 A21 1.80783 0.00107 0.00000 -0.03974 -0.03972 1.76812 A22 1.93832 0.00513 0.00000 0.03045 0.03039 1.96872 A23 1.89695 -0.00370 0.00000 0.02650 0.02609 1.92304 A24 1.86330 0.00375 0.00000 0.02661 0.02458 1.88788 A25 1.85298 0.01429 0.00000 0.01725 0.01719 1.87017 A26 2.08111 -0.01600 0.00000 -0.04789 -0.04812 2.03299 A27 1.82216 -0.00142 0.00000 -0.03552 -0.03581 1.78635 A28 1.93832 0.00196 0.00000 0.02423 0.02466 1.96299 A29 1.89695 -0.00418 0.00000 0.02027 0.02020 1.91715 A30 1.86330 0.00523 0.00000 0.02325 0.02146 1.88476 D1 0.00000 0.00051 0.00000 -0.01100 -0.01113 -0.01113 D2 -3.08027 -0.00700 0.00000 -0.07131 -0.07025 3.13267 D3 3.08027 0.00739 0.00000 0.06379 0.06236 -3.14055 D4 0.00000 -0.00012 0.00000 0.00348 0.00324 0.00324 D5 -1.02392 0.00329 0.00000 -0.01375 -0.01375 -1.03767 D6 3.05413 0.00819 0.00000 0.01365 0.01449 3.06862 D7 0.77061 0.00731 0.00000 -0.04051 -0.04125 0.72936 D8 2.17199 -0.00190 0.00000 -0.07850 -0.07914 2.09285 D9 -0.03314 0.00300 0.00000 -0.05109 -0.05090 -0.08404 D10 -2.31667 0.00212 0.00000 -0.10526 -0.10664 -2.42331 D11 0.99524 -0.00059 0.00000 0.02446 0.02422 1.01946 D12 -3.05413 -0.00757 0.00000 -0.01575 -0.01690 -3.07103 D13 -0.67433 -0.01304 0.00000 0.05261 0.05372 -0.62061 D14 -2.20067 0.00514 0.00000 0.07639 0.07654 -2.12413 D15 0.03314 -0.00184 0.00000 0.03618 0.03542 0.06856 D16 2.41294 -0.00730 0.00000 0.10454 0.10604 2.51898 D17 -0.91223 0.00078 0.00000 -0.01927 -0.01887 -0.93110 D18 -3.13022 -0.00205 0.00000 -0.02707 -0.02656 3.12640 D19 1.09842 0.00064 0.00000 -0.00828 -0.00835 1.09008 D20 -3.09022 -0.00308 0.00000 -0.00866 -0.00871 -3.09893 D21 0.97498 -0.00591 0.00000 -0.01646 -0.01641 0.95857 D22 -1.07956 -0.00322 0.00000 0.00233 0.00181 -1.07775 D23 0.95406 0.01164 0.00000 0.01203 0.01234 0.96640 D24 -1.26393 0.00881 0.00000 0.00423 0.00465 -1.25928 D25 2.96472 0.01150 0.00000 0.02302 0.02286 2.98758 D26 0.92212 -0.00172 0.00000 0.00087 0.00048 0.92260 D27 3.12524 0.00163 0.00000 0.01310 0.01249 3.13773 D28 -1.08088 -0.00237 0.00000 -0.01350 -0.01321 -1.09409 D29 3.09101 0.00202 0.00000 0.00004 -0.00015 3.09085 D30 -0.98906 0.00537 0.00000 0.01227 0.01186 -0.97720 D31 1.08801 0.00137 0.00000 -0.01434 -0.01385 1.07416 D32 -1.02583 -0.00762 0.00000 -0.02195 -0.02233 -1.04816 D33 1.17729 -0.00427 0.00000 -0.00972 -0.01032 1.16697 D34 -3.02883 -0.00826 0.00000 -0.03632 -0.03602 -3.06485 D35 0.00000 0.00062 0.00000 0.00956 0.00951 0.00951 D36 -2.28708 0.00896 0.00000 0.04078 0.04078 -2.24630 D37 1.95135 0.00399 0.00000 -0.01381 -0.01416 1.93720 D38 2.28708 -0.00827 0.00000 -0.02303 -0.02334 2.26374 D39 0.00000 0.00007 0.00000 0.00819 0.00793 0.00793 D40 -2.04475 -0.00490 0.00000 -0.04639 -0.04700 -2.09176 D41 -1.95135 -0.00299 0.00000 0.04303 0.04355 -1.90781 D42 2.04475 0.00534 0.00000 0.07425 0.07482 2.11957 D43 0.00000 0.00037 0.00000 0.01966 0.01988 0.01988 Item Value Threshold Converged? Maximum Force 0.061981 0.000450 NO RMS Force 0.017135 0.000300 NO Maximum Displacement 0.130499 0.001800 NO RMS Displacement 0.036888 0.001200 NO Predicted change in Energy=-1.169686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264161 -0.541597 0.674061 2 6 0 -1.266912 -0.536349 -0.738173 3 6 0 -0.360364 0.331458 -1.379263 4 6 0 -0.345550 0.311263 1.319312 5 6 0 1.380154 -0.168955 -0.774990 6 1 0 -0.480639 0.321309 -2.463191 7 6 0 1.370418 -0.165201 0.782613 8 1 0 2.211693 0.405926 -1.195448 9 1 0 1.450607 -1.194485 -1.149540 10 1 0 -0.467282 0.292760 2.403786 11 1 0 2.194112 0.419689 1.204856 12 1 0 1.456784 -1.190132 1.157234 13 1 0 -1.898617 -1.151230 1.307361 14 1 0 -1.905732 -1.139138 -1.373954 15 1 0 -0.309773 1.255408 0.831069 16 1 0 -0.268511 1.313477 -0.735693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412247 0.000000 3 C 2.407326 1.409225 0.000000 4 C 1.409810 2.408444 2.698692 0.000000 5 C 3.038258 2.672693 1.909179 2.755859 0.000000 6 H 3.346769 2.080742 1.090627 3.784928 2.559870 7 C 2.663543 3.066929 2.813537 1.860002 1.557638 8 H 4.058870 3.632860 2.579692 3.587823 1.094866 9 H 3.334929 2.826177 2.379263 3.404216 1.094059 10 H 2.079210 3.346451 3.784758 1.091441 3.705511 11 H 3.628425 4.082653 3.634667 2.544551 2.220094 12 H 2.838590 3.382088 3.471467 2.351354 2.186815 13 H 1.084092 2.227407 3.432570 2.133318 4.006418 14 H 2.227787 1.084280 2.133271 3.433877 3.478083 15 H 2.040769 2.566911 2.396208 1.063519 2.732048 16 H 2.533777 2.102062 1.177702 2.287665 2.217486 6 7 8 9 10 6 H 0.000000 7 C 3.768070 0.000000 8 H 2.977077 2.224108 0.000000 9 H 2.784425 2.190679 1.772759 0.000000 10 H 4.867079 2.493004 4.488229 4.303060 0.000000 11 H 4.540764 1.094923 2.400407 2.949837 2.921740 12 H 4.375561 1.094661 2.941496 2.306786 2.730365 13 H 4.289066 3.454591 5.058007 4.153978 2.309972 14 H 2.313057 4.041348 4.401396 3.364289 4.288448 15 H 3.428394 2.200800 3.344575 3.608841 1.850659 16 H 2.003409 2.679147 2.680753 3.068633 3.307219 11 12 13 14 15 11 H 0.000000 12 H 1.771284 0.000000 13 H 4.385057 3.358983 0.000000 14 H 5.088116 4.209041 2.681351 0.000000 15 H 2.666006 3.034432 2.922873 3.625337 0.000000 16 H 3.260230 3.581602 3.592505 3.017150 1.568380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204339 0.819599 -0.287218 2 6 0 1.352356 -0.584869 -0.287998 3 6 0 0.429491 -1.328656 0.474245 4 6 0 0.138284 1.354261 0.464600 5 6 0 -1.300758 -0.897734 -0.208038 6 1 0 0.661464 -2.394326 0.472279 7 6 0 -1.452401 0.652461 -0.196315 8 1 0 -2.140983 -1.409855 0.272049 9 1 0 -1.222340 -1.261549 -1.236850 10 1 0 0.148635 2.445653 0.464151 11 1 0 -2.372971 0.979171 0.298325 12 1 0 -1.467159 1.032167 -1.222905 13 1 0 1.831390 1.523819 -0.822134 14 1 0 2.114066 -1.142590 -0.821298 15 1 0 0.052607 0.850312 1.397213 16 1 0 0.167423 -0.713174 1.443515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018231 3.9780369 2.4995050 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5147041544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.86D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.001608 -0.001859 -0.009125 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549229957 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0115 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022787891 -0.021297416 -0.062678624 2 6 -0.021243569 -0.017458951 0.062251414 3 6 0.070153341 0.031644445 0.034681704 4 6 0.066225379 -0.013477215 0.010862760 5 6 -0.032733180 -0.010705164 0.008229020 6 1 0.010863359 0.014289733 0.001633211 7 6 -0.037305595 -0.009815251 -0.014619718 8 1 -0.009972347 0.008050945 -0.002863571 9 1 0.000653697 0.002265625 -0.000507205 10 1 0.008908346 0.009262460 -0.000747095 11 1 -0.010365541 0.008411783 0.002876565 12 1 0.000214056 0.002574686 0.000591394 13 1 -0.004033451 -0.006426858 -0.006664746 14 1 -0.004255032 -0.006305786 0.006352217 15 1 -0.003923343 0.029056121 0.009005159 16 1 -0.010398229 -0.020069157 -0.048402485 ------------------------------------------------------------------- Cartesian Forces: Max 0.070153341 RMS 0.024646045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045032723 RMS 0.013467350 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00891 0.00095 0.01237 0.01380 0.01560 Eigenvalues --- 0.01783 0.02239 0.02892 0.03151 0.03511 Eigenvalues --- 0.04148 0.04317 0.04821 0.05629 0.05891 Eigenvalues --- 0.06047 0.06771 0.07053 0.07137 0.08834 Eigenvalues --- 0.09720 0.09926 0.10192 0.11492 0.12078 Eigenvalues --- 0.12375 0.17073 0.19583 0.20398 0.20994 Eigenvalues --- 0.33062 0.33386 0.33954 0.34182 0.34365 Eigenvalues --- 0.34513 0.36830 0.36871 0.37998 0.41056 Eigenvalues --- 0.45810 0.48292 Eigenvectors required to have negative eigenvalues: R6 R9 D16 D10 D13 1 -0.56670 -0.43431 -0.28195 0.26597 -0.19892 D7 D42 A11 D8 R12 1 0.16577 -0.16194 0.14994 0.14205 0.13552 RFO step: Lambda0=4.790745699D-02 Lambda=-6.28715316D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.04014654 RMS(Int)= 0.00218846 Iteration 2 RMS(Cart)= 0.00200836 RMS(Int)= 0.00101194 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00101193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66876 -0.04503 0.00000 -0.03380 -0.03317 2.63559 R2 2.66416 0.04405 0.00000 0.01706 0.01727 2.68143 R3 2.04864 0.00208 0.00000 0.00247 0.00247 2.05111 R4 2.66305 0.04310 0.00000 0.01247 0.01285 2.67590 R5 2.04899 0.00229 0.00000 0.00281 0.00281 2.05180 R6 3.60782 -0.04402 0.00000 0.16253 0.16218 3.77000 R7 2.06099 -0.00295 0.00000 -0.00570 -0.00570 2.05529 R8 2.22553 -0.04400 0.00000 -0.09678 -0.09678 2.12875 R9 3.51489 -0.04340 0.00000 0.08563 0.08559 3.60048 R10 2.06253 -0.00189 0.00000 -0.00407 -0.00407 2.05845 R11 2.00976 0.02153 0.00000 0.00949 0.00949 2.01925 R12 2.94351 -0.01632 0.00000 -0.08692 -0.08755 2.85596 R13 2.06900 -0.00225 0.00000 -0.00398 -0.00398 2.06501 R14 2.06747 -0.00191 0.00000 -0.00654 -0.00654 2.06093 R15 2.06911 -0.00219 0.00000 -0.00341 -0.00341 2.06569 R16 2.06861 -0.00220 0.00000 -0.00514 -0.00514 2.06347 A1 2.04508 0.00324 0.00000 0.01347 0.01291 2.05799 A2 2.19582 -0.01159 0.00000 -0.03183 -0.03327 2.16255 A3 2.04222 0.00830 0.00000 0.01741 0.01569 2.05791 A4 2.04424 0.00630 0.00000 0.01423 0.01413 2.05837 A5 2.19622 -0.01289 0.00000 -0.03158 -0.03287 2.16335 A6 2.04273 0.00660 0.00000 0.01750 0.01608 2.05881 A7 1.85570 -0.01584 0.00000 -0.05541 -0.05435 1.80136 A8 1.95568 0.01334 0.00000 0.04598 0.04365 1.99933 A9 1.89131 0.00556 0.00000 0.04958 0.04744 1.93876 A10 1.99617 -0.00279 0.00000 -0.02759 -0.02707 1.96910 A11 1.54529 0.01441 0.00000 -0.02858 -0.02724 1.51805 A12 2.16454 -0.01706 0.00000 -0.01248 -0.01547 2.14907 A13 1.89030 -0.01724 0.00000 -0.03835 -0.03754 1.85276 A14 1.95178 0.01242 0.00000 0.03922 0.03810 1.98988 A15 1.92714 0.00448 0.00000 0.04015 0.03875 1.96589 A16 1.96629 -0.00031 0.00000 -0.02386 -0.02385 1.94243 A17 1.63475 0.00968 0.00000 -0.02444 -0.02359 1.61116 A18 2.06571 -0.01159 0.00000 -0.00895 -0.01083 2.05488 A19 1.88617 0.00644 0.00000 -0.00263 -0.00302 1.88315 A20 2.01886 -0.01234 0.00000 -0.05779 -0.05725 1.96161 A21 1.76812 0.00159 0.00000 -0.04789 -0.04774 1.72037 A22 1.96872 0.00433 0.00000 0.03767 0.03697 2.00568 A23 1.92304 -0.00272 0.00000 0.03501 0.03420 1.95724 A24 1.88788 0.00236 0.00000 0.03120 0.02773 1.91561 A25 1.87017 0.01131 0.00000 0.01909 0.01897 1.88914 A26 2.03299 -0.01357 0.00000 -0.06783 -0.06794 1.96505 A27 1.78635 -0.00048 0.00000 -0.03786 -0.03820 1.74814 A28 1.96299 0.00210 0.00000 0.03056 0.03075 1.99373 A29 1.91715 -0.00308 0.00000 0.02879 0.02857 1.94572 A30 1.88476 0.00347 0.00000 0.02545 0.02248 1.90724 D1 -0.01113 0.00037 0.00000 -0.00881 -0.00889 -0.02001 D2 3.13267 -0.00571 0.00000 -0.09285 -0.09115 3.04152 D3 -3.14055 0.00595 0.00000 0.08782 0.08578 -3.05477 D4 0.00324 -0.00013 0.00000 0.00377 0.00352 0.00676 D5 -1.03767 0.00299 0.00000 -0.01498 -0.01492 -1.05259 D6 3.06862 0.00728 0.00000 0.01623 0.01726 3.08588 D7 0.72936 0.00823 0.00000 -0.04349 -0.04405 0.68531 D8 2.09285 -0.00223 0.00000 -0.10328 -0.10416 1.98869 D9 -0.08404 0.00206 0.00000 -0.07207 -0.07199 -0.15603 D10 -2.42331 0.00301 0.00000 -0.13179 -0.13329 -2.55660 D11 1.01946 -0.00065 0.00000 0.01841 0.01802 1.03748 D12 -3.07103 -0.00670 0.00000 -0.02569 -0.02721 -3.09823 D13 -0.62061 -0.01267 0.00000 0.05372 0.05484 -0.56577 D14 -2.12413 0.00486 0.00000 0.09484 0.09520 -2.02893 D15 0.06856 -0.00119 0.00000 0.05074 0.04998 0.11854 D16 2.51898 -0.00716 0.00000 0.13016 0.13202 2.65100 D17 -0.93110 0.00062 0.00000 -0.01823 -0.01784 -0.94894 D18 3.12640 -0.00114 0.00000 -0.02197 -0.02139 3.10501 D19 1.09008 0.00075 0.00000 -0.00205 -0.00235 1.08772 D20 -3.09893 -0.00281 0.00000 -0.01751 -0.01744 -3.11636 D21 0.95857 -0.00457 0.00000 -0.02125 -0.02099 0.93759 D22 -1.07775 -0.00268 0.00000 -0.00134 -0.00196 -1.07970 D23 0.96640 0.00962 0.00000 0.02096 0.02116 0.98757 D24 -1.25928 0.00786 0.00000 0.01722 0.01761 -1.24167 D25 2.98758 0.00974 0.00000 0.03714 0.03665 3.02423 D26 0.92260 -0.00137 0.00000 -0.00327 -0.00371 0.91890 D27 3.13773 0.00081 0.00000 0.00279 0.00194 3.13967 D28 -1.09409 -0.00214 0.00000 -0.02596 -0.02545 -1.11954 D29 3.09085 0.00175 0.00000 0.00267 0.00242 3.09327 D30 -0.97720 0.00394 0.00000 0.00872 0.00806 -0.96914 D31 1.07416 0.00099 0.00000 -0.02002 -0.01933 1.05483 D32 -1.04816 -0.00632 0.00000 -0.02891 -0.02921 -1.07736 D33 1.16697 -0.00414 0.00000 -0.02286 -0.02356 1.14341 D34 -3.06485 -0.00708 0.00000 -0.05161 -0.05095 -3.11580 D35 0.00951 0.00050 0.00000 0.01218 0.01201 0.02152 D36 -2.24630 0.00783 0.00000 0.06345 0.06367 -2.18264 D37 1.93720 0.00418 0.00000 -0.00883 -0.00931 1.92789 D38 2.26374 -0.00736 0.00000 -0.03785 -0.03862 2.22512 D39 0.00793 -0.00004 0.00000 0.01342 0.01304 0.02097 D40 -2.09176 -0.00369 0.00000 -0.05886 -0.05994 -2.15169 D41 -1.90781 -0.00332 0.00000 0.05268 0.05335 -1.85445 D42 2.11957 0.00401 0.00000 0.10395 0.10501 2.22458 D43 0.01988 0.00035 0.00000 0.03167 0.03203 0.05192 Item Value Threshold Converged? Maximum Force 0.045033 0.000450 NO RMS Force 0.013467 0.000300 NO Maximum Displacement 0.141806 0.001800 NO RMS Displacement 0.040024 0.001200 NO Predicted change in Energy=-3.599260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270024 -0.529328 0.664190 2 6 0 -1.277822 -0.516602 -0.730422 3 6 0 -0.399381 0.376495 -1.390611 4 6 0 -0.364545 0.335799 1.331338 5 6 0 1.400369 -0.195180 -0.747094 6 1 0 -0.480799 0.371433 -2.475159 7 6 0 1.379032 -0.182101 0.764009 8 1 0 2.208132 0.384019 -1.201152 9 1 0 1.402373 -1.208866 -1.149386 10 1 0 -0.449770 0.314733 2.417081 11 1 0 2.166144 0.425121 1.218587 12 1 0 1.422291 -1.193510 1.173294 13 1 0 -1.844086 -1.226270 1.266531 14 1 0 -1.863203 -1.198435 -1.339781 15 1 0 -0.282470 1.289951 0.857377 16 1 0 -0.250014 1.316943 -0.788765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394692 0.000000 3 C 2.408473 1.416026 0.000000 4 C 1.418951 2.410708 2.722476 0.000000 5 C 3.038812 2.697461 1.995001 2.777902 0.000000 6 H 3.360023 2.113755 1.087611 3.808438 2.616496 7 C 2.673579 3.066608 2.849064 1.905293 1.511310 8 H 4.051083 3.631058 2.614398 3.610332 1.092759 9 H 3.300384 2.799679 2.412027 3.414964 1.090597 10 H 2.111369 3.359101 3.808525 1.089286 3.700679 11 H 3.609097 4.067724 3.659535 2.534774 2.198883 12 H 2.819377 3.372380 3.515254 2.357233 2.164493 13 H 1.085398 2.193651 3.422927 2.152510 3.955290 14 H 2.194417 1.085765 2.150759 3.425599 3.465357 15 H 2.079029 2.602972 2.429304 1.068542 2.758965 16 H 2.561292 2.102779 1.126486 2.338931 2.238754 6 7 8 9 10 6 H 0.000000 7 C 3.775921 0.000000 8 H 2.975501 2.206753 0.000000 9 H 2.793090 2.171606 1.785836 0.000000 10 H 4.892666 2.514757 4.490083 4.297845 0.000000 11 H 4.544552 1.093118 2.420452 2.976669 2.879510 12 H 4.402500 1.091940 2.957048 2.322816 2.706735 13 H 4.290856 3.425099 5.010285 4.046783 2.375410 14 H 2.380043 3.996367 4.370257 3.271138 4.289694 15 H 3.462485 2.221766 3.355793 3.620756 1.847083 16 H 1.947094 2.704077 2.661371 3.039760 3.364784 11 12 13 14 15 11 H 0.000000 12 H 1.781947 0.000000 13 H 4.337204 3.267872 0.000000 14 H 5.041509 4.136428 2.606531 0.000000 15 H 2.621853 3.028794 2.989552 3.676722 0.000000 16 H 3.265368 3.598424 3.637752 3.038605 1.646683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173590 0.851083 -0.292379 2 6 0 1.371560 -0.529486 -0.293422 3 6 0 0.512334 -1.323475 0.504351 4 6 0 0.108084 1.368776 0.488719 5 6 0 -1.297198 -0.916905 -0.230716 6 1 0 0.741996 -2.386528 0.495883 7 6 0 -1.484849 0.582395 -0.199984 8 1 0 -2.085633 -1.489791 0.263546 9 1 0 -1.149005 -1.291918 -1.244029 10 1 0 0.045030 2.456234 0.487187 11 1 0 -2.380295 0.911638 0.333571 12 1 0 -1.488976 1.005579 -1.206578 13 1 0 1.722242 1.541886 -0.924726 14 1 0 2.096319 -1.037661 -0.922205 15 1 0 0.002861 0.865865 1.425625 16 1 0 0.194336 -0.769634 1.432310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630583 3.9090018 2.4919227 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8857229816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.001645 -0.002865 -0.017253 Ang= -2.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552539037 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014895043 -0.013179211 -0.039835400 2 6 -0.014125098 -0.010725059 0.039031958 3 6 0.056607231 0.009124600 0.028818265 4 6 0.053404200 -0.014613304 0.000439943 5 6 -0.029435911 -0.006303591 -0.001843540 6 1 0.008416218 0.010789287 0.000890940 7 6 -0.033521889 -0.006546937 -0.002377527 8 1 -0.007646316 0.006623398 -0.001572545 9 1 0.002003757 0.001317513 -0.000686814 10 1 0.006664046 0.006680835 -0.000343733 11 1 -0.007813191 0.006566489 0.001432745 12 1 0.001844126 0.001694355 0.000796067 13 1 -0.002988290 -0.003530836 -0.004408096 14 1 -0.003059763 -0.003573629 0.004321378 15 1 -0.004946077 0.021697559 0.009606533 16 1 -0.010507999 -0.006021469 -0.034270174 ------------------------------------------------------------------- Cartesian Forces: Max 0.056607231 RMS 0.018014931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037221030 RMS 0.009598425 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01954 0.00101 0.01236 0.01379 0.01674 Eigenvalues --- 0.01788 0.02248 0.02883 0.03148 0.03505 Eigenvalues --- 0.04142 0.04311 0.04767 0.05584 0.05875 Eigenvalues --- 0.06035 0.06743 0.07039 0.07189 0.08800 Eigenvalues --- 0.09689 0.09893 0.10209 0.11401 0.11916 Eigenvalues --- 0.13236 0.16971 0.19810 0.20353 0.20992 Eigenvalues --- 0.33062 0.33386 0.33954 0.34182 0.34365 Eigenvalues --- 0.34513 0.36829 0.36870 0.38046 0.41078 Eigenvalues --- 0.45767 0.48278 Eigenvectors required to have negative eigenvalues: R6 R9 D16 D10 D13 1 0.57033 0.42086 0.27961 -0.26359 0.19482 D42 D7 A11 D8 D41 1 0.18308 -0.16725 -0.15430 -0.13859 0.12675 RFO step: Lambda0=3.880543989D-02 Lambda=-3.71904087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.04155583 RMS(Int)= 0.00252677 Iteration 2 RMS(Cart)= 0.00215329 RMS(Int)= 0.00127434 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00127433 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 -0.02802 0.00000 -0.01495 -0.01431 2.62128 R2 2.68143 0.02843 0.00000 0.00650 0.00675 2.68818 R3 2.05111 0.00140 0.00000 0.00214 0.00214 2.05324 R4 2.67590 0.02763 0.00000 -0.00273 -0.00236 2.67354 R5 2.05180 0.00147 0.00000 0.00246 0.00246 2.05426 R6 3.77000 -0.03722 0.00000 0.17677 0.17644 3.94644 R7 2.05529 -0.00157 0.00000 -0.00379 -0.00379 2.05150 R8 2.12875 -0.02473 0.00000 -0.00647 -0.00647 2.12228 R9 3.60048 -0.03688 0.00000 0.06913 0.06907 3.66955 R10 2.05845 -0.00099 0.00000 -0.00235 -0.00235 2.05610 R11 2.01925 0.01473 0.00000 0.01350 0.01350 2.03275 R12 2.85596 -0.00663 0.00000 -0.07061 -0.07124 2.78472 R13 2.06501 -0.00149 0.00000 -0.00516 -0.00516 2.05985 R14 2.06093 -0.00096 0.00000 -0.00655 -0.00655 2.05438 R15 2.06569 -0.00138 0.00000 -0.00360 -0.00360 2.06209 R16 2.06347 -0.00120 0.00000 -0.00488 -0.00488 2.05859 A1 2.05799 0.00215 0.00000 0.01028 0.00978 2.06777 A2 2.16255 -0.00788 0.00000 -0.03601 -0.03804 2.12451 A3 2.05791 0.00536 0.00000 0.01574 0.01314 2.07105 A4 2.05837 0.00416 0.00000 0.01521 0.01506 2.07343 A5 2.16335 -0.00881 0.00000 -0.03666 -0.03858 2.12477 A6 2.05881 0.00436 0.00000 0.01451 0.01219 2.07099 A7 1.80136 -0.00995 0.00000 -0.04261 -0.04124 1.76012 A8 1.99933 0.00889 0.00000 0.05325 0.05083 2.05016 A9 1.93876 0.00403 0.00000 0.05532 0.05317 1.99193 A10 1.96910 -0.00208 0.00000 -0.03591 -0.03513 1.93397 A11 1.51805 0.01251 0.00000 -0.03382 -0.03255 1.48550 A12 2.14907 -0.01375 0.00000 -0.03574 -0.03951 2.10955 A13 1.85276 -0.01107 0.00000 -0.02087 -0.01976 1.83300 A14 1.98988 0.00830 0.00000 0.04219 0.04114 2.03102 A15 1.96589 0.00233 0.00000 0.03693 0.03596 2.00185 A16 1.94243 -0.00040 0.00000 -0.03512 -0.03520 1.90723 A17 1.61116 0.00913 0.00000 -0.02280 -0.02248 1.58868 A18 2.05488 -0.00941 0.00000 -0.02100 -0.02301 2.03187 A19 1.88315 0.00440 0.00000 -0.00675 -0.00696 1.87619 A20 1.96161 -0.00939 0.00000 -0.07730 -0.07636 1.88525 A21 1.72037 0.00202 0.00000 -0.05320 -0.05275 1.66762 A22 2.00568 0.00328 0.00000 0.04143 0.03922 2.04491 A23 1.95724 -0.00199 0.00000 0.04194 0.04038 1.99761 A24 1.91561 0.00121 0.00000 0.03768 0.03244 1.94805 A25 1.88914 0.00786 0.00000 0.01788 0.01761 1.90676 A26 1.96505 -0.01024 0.00000 -0.08837 -0.08820 1.87686 A27 1.74814 0.00052 0.00000 -0.03290 -0.03310 1.71504 A28 1.99373 0.00179 0.00000 0.03041 0.02969 2.02342 A29 1.94572 -0.00215 0.00000 0.03626 0.03576 1.98148 A30 1.90724 0.00188 0.00000 0.02834 0.02457 1.93181 D1 -0.02001 0.00032 0.00000 -0.00403 -0.00397 -0.02399 D2 3.04152 -0.00396 0.00000 -0.10750 -0.10531 2.93621 D3 -3.05477 0.00414 0.00000 0.10721 0.10492 -2.94985 D4 0.00676 -0.00014 0.00000 0.00374 0.00359 0.01034 D5 -1.05259 0.00256 0.00000 -0.01500 -0.01481 -1.06740 D6 3.08588 0.00576 0.00000 0.01769 0.01863 3.10450 D7 0.68531 0.00862 0.00000 -0.03746 -0.03760 0.64771 D8 1.98869 -0.00184 0.00000 -0.12268 -0.12351 1.86518 D9 -0.15603 0.00136 0.00000 -0.08999 -0.09008 -0.24610 D10 -2.55660 0.00422 0.00000 -0.14514 -0.14630 -2.70290 D11 1.03748 -0.00096 0.00000 0.00341 0.00291 1.04039 D12 -3.09823 -0.00536 0.00000 -0.04017 -0.04177 -3.14001 D13 -0.56577 -0.01180 0.00000 0.04368 0.04458 -0.52119 D14 -2.02893 0.00368 0.00000 0.10298 0.10347 -1.92546 D15 0.11854 -0.00072 0.00000 0.05940 0.05879 0.17733 D16 2.65100 -0.00717 0.00000 0.14326 0.14515 2.79615 D17 -0.94894 0.00078 0.00000 -0.01092 -0.01060 -0.95954 D18 3.10501 -0.00005 0.00000 -0.00351 -0.00308 3.10194 D19 1.08772 0.00092 0.00000 0.00979 0.00912 1.09684 D20 -3.11636 -0.00228 0.00000 -0.02725 -0.02681 3.14001 D21 0.93759 -0.00311 0.00000 -0.01984 -0.01928 0.91830 D22 -1.07970 -0.00214 0.00000 -0.00654 -0.00709 -1.08679 D23 0.98757 0.00748 0.00000 0.03670 0.03670 1.02427 D24 -1.24167 0.00665 0.00000 0.04411 0.04422 -1.19745 D25 3.02423 0.00762 0.00000 0.05741 0.05642 3.08064 D26 0.91890 -0.00118 0.00000 -0.00986 -0.01027 0.90862 D27 3.13967 -0.00024 0.00000 -0.02085 -0.02157 3.11810 D28 -1.11954 -0.00190 0.00000 -0.04173 -0.04105 -1.16059 D29 3.09327 0.00141 0.00000 0.00660 0.00616 3.09943 D30 -0.96914 0.00235 0.00000 -0.00438 -0.00514 -0.97428 D31 1.05483 0.00069 0.00000 -0.02527 -0.02462 1.03021 D32 -1.07736 -0.00476 0.00000 -0.03752 -0.03761 -1.11497 D33 1.14341 -0.00382 0.00000 -0.04850 -0.04890 1.09451 D34 -3.11580 -0.00549 0.00000 -0.06939 -0.06838 3.09900 D35 0.02152 0.00037 0.00000 0.01355 0.01323 0.03475 D36 -2.18264 0.00629 0.00000 0.09364 0.09424 -2.08840 D37 1.92789 0.00411 0.00000 0.00188 0.00141 1.92930 D38 2.22512 -0.00611 0.00000 -0.06393 -0.06535 2.15977 D39 0.02097 -0.00018 0.00000 0.01615 0.01565 0.03662 D40 -2.15169 -0.00237 0.00000 -0.07561 -0.07718 -2.22887 D41 -1.85445 -0.00341 0.00000 0.06012 0.06085 -1.79360 D42 2.22458 0.00252 0.00000 0.14021 0.14185 2.36643 D43 0.05192 0.00033 0.00000 0.04845 0.04902 0.10094 Item Value Threshold Converged? Maximum Force 0.037221 0.000450 NO RMS Force 0.009598 0.000300 NO Maximum Displacement 0.132386 0.001800 NO RMS Displacement 0.041283 0.001200 NO Predicted change in Energy= 2.136467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281909 -0.514083 0.657851 2 6 0 -1.299407 -0.490392 -0.728958 3 6 0 -0.442497 0.408917 -1.406111 4 6 0 -0.379192 0.348441 1.339565 5 6 0 1.422530 -0.233672 -0.720524 6 1 0 -0.474918 0.410432 -2.491231 7 6 0 1.386861 -0.205664 0.752389 8 1 0 2.187702 0.367820 -1.211317 9 1 0 1.356529 -1.228693 -1.153461 10 1 0 -0.419108 0.327996 2.426680 11 1 0 2.114266 0.449099 1.234994 12 1 0 1.399434 -1.195716 1.206636 13 1 0 -1.781976 -1.296326 1.222277 14 1 0 -1.822030 -1.248079 -1.307312 15 1 0 -0.249046 1.313936 0.883513 16 1 0 -0.221011 1.350185 -0.834950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387122 0.000000 3 C 2.411738 1.414775 0.000000 4 C 1.422526 2.414379 2.747071 0.000000 5 C 3.048366 2.734029 2.088367 2.798039 0.000000 6 H 3.379745 2.144032 1.085605 3.832493 2.674057 7 C 2.688195 3.080827 2.895407 1.941842 1.473611 8 H 4.038532 3.623414 2.637722 3.618883 1.090027 9 H 3.279157 2.789137 2.445832 3.422756 1.087132 10 H 2.140625 3.376794 3.833716 1.088040 3.689443 11 H 3.576984 4.048816 3.676151 2.497679 2.183741 12 H 2.820530 3.395254 3.576870 2.359153 2.154067 13 H 1.086530 2.165576 3.407415 2.164906 3.895197 14 H 2.166183 1.087068 2.158359 3.411249 3.449712 15 H 2.111725 2.637977 2.469587 1.075687 2.786071 16 H 2.613322 2.135860 1.123060 2.399381 2.285372 6 7 8 9 10 6 H 0.000000 7 C 3.790365 0.000000 8 H 2.954579 2.196900 0.000000 9 H 2.798313 2.163278 1.800846 0.000000 10 H 4.918918 2.519835 4.475720 4.288774 0.000000 11 H 4.537633 1.091210 2.448761 3.015604 2.802279 12 H 4.446023 1.089358 2.985382 2.360717 2.667828 13 H 4.290869 3.384060 4.944704 3.936867 2.438528 14 H 2.442752 3.952971 4.324153 3.182339 4.288928 15 H 3.500890 2.236643 3.349804 3.632092 1.839121 16 H 1.921164 2.743277 2.628420 3.039851 3.423791 11 12 13 14 15 11 H 0.000000 12 H 1.793657 0.000000 13 H 4.269353 3.183039 0.000000 14 H 4.983790 4.086625 2.530366 0.000000 15 H 2.541009 3.019975 3.045998 3.719935 0.000000 16 H 3.248098 3.643560 3.697677 3.088262 1.719074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122805 0.912771 -0.294837 2 6 0 1.407446 -0.444831 -0.293501 3 6 0 0.632844 -1.302803 0.522260 4 6 0 0.042293 1.379976 0.503782 5 6 0 -1.275777 -0.968151 -0.256489 6 1 0 0.875169 -2.360920 0.507847 7 6 0 -1.529049 0.482453 -0.200555 8 1 0 -1.974323 -1.616076 0.273025 9 1 0 -1.051900 -1.347929 -1.250222 10 1 0 -0.128239 2.454568 0.505181 11 1 0 -2.383720 0.794789 0.401711 12 1 0 -1.554688 0.957570 -1.180507 13 1 0 1.561438 1.587792 -1.024561 14 1 0 2.088210 -0.887122 -1.016451 15 1 0 -0.069445 0.876444 1.447748 16 1 0 0.234119 -0.815609 1.452273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5199410 3.8309719 2.4737429 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0153067175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.002025 -0.003826 -0.029014 Ang= -3.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550131420 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006893292 -0.007095461 -0.022325117 2 6 -0.006878389 -0.006057360 0.022162594 3 6 0.044958407 0.007398794 0.027872281 4 6 0.039816814 -0.012600538 -0.005945069 5 6 -0.024622781 -0.002469911 -0.007004871 6 1 0.005624790 0.006633827 0.000298869 7 6 -0.027615379 -0.003155921 0.004828775 8 1 -0.005130581 0.004959619 -0.000429475 9 1 0.003126886 0.000110070 -0.000491711 10 1 0.004184908 0.003604285 -0.000125347 11 1 -0.004635007 0.004164140 -0.000049325 12 1 0.002824258 0.000688663 0.000517614 13 1 -0.003238398 -0.000427528 -0.001824303 14 1 -0.003210829 -0.000422848 0.001889386 15 1 -0.006097210 0.013886107 0.009219871 16 1 -0.012214197 -0.009215939 -0.028594174 ------------------------------------------------------------------- Cartesian Forces: Max 0.044958407 RMS 0.013594500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028556918 RMS 0.006757824 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02117 0.00119 0.01236 0.01348 0.01737 Eigenvalues --- 0.02122 0.02245 0.02862 0.03140 0.03498 Eigenvalues --- 0.04142 0.04326 0.04793 0.05486 0.05873 Eigenvalues --- 0.06020 0.06660 0.06962 0.07108 0.08735 Eigenvalues --- 0.09648 0.09871 0.10192 0.11280 0.11547 Eigenvalues --- 0.12984 0.16793 0.19734 0.20275 0.20786 Eigenvalues --- 0.33062 0.33386 0.33954 0.34183 0.34365 Eigenvalues --- 0.34512 0.36827 0.36869 0.38031 0.41060 Eigenvalues --- 0.45693 0.48285 Eigenvectors required to have negative eigenvalues: R6 R9 D16 D10 D13 1 0.60632 0.43720 0.25991 -0.23305 0.20659 D42 D7 A11 D40 D41 1 0.18198 -0.16468 -0.15338 -0.13843 0.12761 RFO step: Lambda0=2.930231602D-02 Lambda=-2.16662891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.03055993 RMS(Int)= 0.00170874 Iteration 2 RMS(Cart)= 0.00155122 RMS(Int)= 0.00086938 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00086938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62128 -0.01500 0.00000 0.00298 0.00319 2.62447 R2 2.68818 0.01491 0.00000 -0.00532 -0.00525 2.68293 R3 2.05324 0.00085 0.00000 0.00154 0.00154 2.05479 R4 2.67354 0.01503 0.00000 -0.01210 -0.01196 2.66158 R5 2.05426 0.00083 0.00000 0.00160 0.00160 2.05586 R6 3.94644 -0.02856 0.00000 0.20208 0.20191 4.14835 R7 2.05150 -0.00046 0.00000 -0.00144 -0.00144 2.05006 R8 2.12228 -0.02468 0.00000 -0.09196 -0.09196 2.03031 R9 3.66955 -0.02788 0.00000 0.07985 0.07990 3.74945 R10 2.05610 -0.00035 0.00000 -0.00077 -0.00077 2.05533 R11 2.03275 0.00782 0.00000 0.00445 0.00445 2.03720 R12 2.78472 -0.00067 0.00000 -0.04900 -0.04920 2.73553 R13 2.05985 -0.00067 0.00000 -0.00383 -0.00383 2.05602 R14 2.05438 -0.00009 0.00000 -0.00504 -0.00504 2.04935 R15 2.06209 -0.00061 0.00000 -0.00238 -0.00238 2.05971 R16 2.05859 -0.00038 0.00000 -0.00334 -0.00334 2.05524 A1 2.06777 0.00136 0.00000 0.00789 0.00769 2.07546 A2 2.12451 -0.00444 0.00000 -0.02549 -0.02621 2.09830 A3 2.07105 0.00266 0.00000 0.00522 0.00428 2.07533 A4 2.07343 0.00272 0.00000 0.01146 0.01153 2.08497 A5 2.12477 -0.00500 0.00000 -0.02495 -0.02553 2.09925 A6 2.07099 0.00191 0.00000 0.00503 0.00432 2.07531 A7 1.76012 -0.00556 0.00000 -0.03065 -0.03000 1.73012 A8 2.05016 0.00515 0.00000 0.03594 0.03393 2.08408 A9 1.99193 0.00246 0.00000 0.04925 0.04748 2.03941 A10 1.93397 -0.00100 0.00000 -0.03592 -0.03516 1.89881 A11 1.48550 0.01021 0.00000 -0.03462 -0.03360 1.45190 A12 2.10955 -0.00969 0.00000 -0.02997 -0.03291 2.07664 A13 1.83300 -0.00612 0.00000 -0.00606 -0.00552 1.82749 A14 2.03102 0.00463 0.00000 0.02692 0.02635 2.05736 A15 2.00185 0.00059 0.00000 0.03156 0.03116 2.03301 A16 1.90723 -0.00004 0.00000 -0.03662 -0.03662 1.87061 A17 1.58868 0.00784 0.00000 -0.01229 -0.01231 1.57637 A18 2.03187 -0.00655 0.00000 -0.02142 -0.02257 2.00930 A19 1.87619 0.00290 0.00000 -0.01249 -0.01248 1.86371 A20 1.88525 -0.00639 0.00000 -0.07156 -0.07081 1.81444 A21 1.66762 0.00236 0.00000 -0.04242 -0.04185 1.62577 A22 2.04491 0.00206 0.00000 0.03017 0.02750 2.07240 A23 1.99761 -0.00176 0.00000 0.03654 0.03493 2.03254 A24 1.94805 0.00051 0.00000 0.03112 0.02701 1.97506 A25 1.90676 0.00473 0.00000 0.01161 0.01148 1.91824 A26 1.87686 -0.00633 0.00000 -0.06839 -0.06834 1.80852 A27 1.71504 0.00134 0.00000 -0.02570 -0.02567 1.68937 A28 2.02342 0.00100 0.00000 0.01627 0.01552 2.03893 A29 1.98148 -0.00176 0.00000 0.02921 0.02883 2.01030 A30 1.93181 0.00085 0.00000 0.02296 0.02078 1.95259 D1 -0.02399 0.00021 0.00000 -0.00935 -0.00924 -0.03322 D2 2.93621 -0.00201 0.00000 -0.06300 -0.06232 2.87389 D3 -2.94985 0.00211 0.00000 0.05622 0.05554 -2.89431 D4 0.01034 -0.00010 0.00000 0.00257 0.00246 0.01280 D5 -1.06740 0.00214 0.00000 -0.01463 -0.01455 -1.08195 D6 3.10450 0.00388 0.00000 0.01999 0.02039 3.12489 D7 0.64771 0.00829 0.00000 -0.02117 -0.02122 0.62649 D8 1.86518 -0.00060 0.00000 -0.08205 -0.08231 1.78287 D9 -0.24610 0.00114 0.00000 -0.04742 -0.04737 -0.29348 D10 -2.70290 0.00555 0.00000 -0.08859 -0.08898 -2.79188 D11 1.04039 -0.00108 0.00000 0.00302 0.00260 1.04299 D12 -3.14001 -0.00358 0.00000 -0.04465 -0.04560 3.09758 D13 -0.52119 -0.01041 0.00000 0.04594 0.04672 -0.47447 D14 -1.92546 0.00180 0.00000 0.05818 0.05811 -1.86735 D15 0.17733 -0.00070 0.00000 0.01052 0.00990 0.18724 D16 2.79615 -0.00753 0.00000 0.10111 0.10223 2.89838 D17 -0.95954 0.00104 0.00000 -0.00495 -0.00464 -0.96417 D18 3.10194 0.00074 0.00000 0.01204 0.01215 3.11408 D19 1.09684 0.00088 0.00000 0.01393 0.01344 1.11028 D20 3.14001 -0.00122 0.00000 -0.01103 -0.01057 3.12945 D21 0.91830 -0.00152 0.00000 0.00596 0.00621 0.92452 D22 -1.08679 -0.00137 0.00000 0.00785 0.00751 -1.07929 D23 1.02427 0.00535 0.00000 0.03955 0.03962 1.06389 D24 -1.19745 0.00505 0.00000 0.05654 0.05641 -1.14104 D25 3.08064 0.00519 0.00000 0.05843 0.05770 3.13835 D26 0.90862 -0.00109 0.00000 -0.00610 -0.00640 0.90223 D27 3.11810 -0.00099 0.00000 -0.02407 -0.02447 3.09363 D28 -1.16059 -0.00145 0.00000 -0.03061 -0.03028 -1.19087 D29 3.09943 0.00069 0.00000 0.00143 0.00113 3.10055 D30 -0.97428 0.00078 0.00000 -0.01654 -0.01695 -0.99122 D31 1.03021 0.00033 0.00000 -0.02309 -0.02275 1.00746 D32 -1.11497 -0.00319 0.00000 -0.03443 -0.03442 -1.14939 D33 1.09451 -0.00310 0.00000 -0.05240 -0.05249 1.04202 D34 3.09900 -0.00355 0.00000 -0.05894 -0.05830 3.04070 D35 0.03475 0.00033 0.00000 0.00709 0.00684 0.04159 D36 -2.08840 0.00424 0.00000 0.07663 0.07697 -2.01143 D37 1.92930 0.00377 0.00000 -0.00219 -0.00246 1.92683 D38 2.15977 -0.00437 0.00000 -0.07644 -0.07752 2.08225 D39 0.03662 -0.00045 0.00000 -0.00689 -0.00739 0.02922 D40 -2.22887 -0.00093 0.00000 -0.08571 -0.08682 -2.31570 D41 -1.79360 -0.00328 0.00000 0.04800 0.04855 -1.74505 D42 2.36643 0.00063 0.00000 0.11755 0.11868 2.48511 D43 0.10094 0.00016 0.00000 0.03873 0.03925 0.14019 Item Value Threshold Converged? Maximum Force 0.028557 0.000450 NO RMS Force 0.006758 0.000300 NO Maximum Displacement 0.122226 0.001800 NO RMS Displacement 0.030651 0.001200 NO Predicted change in Energy= 3.937179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294506 -0.498690 0.656844 2 6 0 -1.322548 -0.465538 -0.731284 3 6 0 -0.489436 0.437735 -1.419571 4 6 0 -0.392840 0.354538 1.345814 5 6 0 1.460022 -0.266057 -0.696219 6 1 0 -0.481617 0.434538 -2.504382 7 6 0 1.407568 -0.228718 0.749926 8 1 0 2.176432 0.371251 -1.210355 9 1 0 1.346999 -1.240392 -1.158785 10 1 0 -0.396133 0.326315 2.433077 11 1 0 2.081217 0.468022 1.248672 12 1 0 1.395963 -1.200661 1.237821 13 1 0 -1.746484 -1.329212 1.193753 14 1 0 -1.807065 -1.263887 -1.289352 15 1 0 -0.227058 1.328179 0.913710 16 1 0 -0.214284 1.336778 -0.899630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388808 0.000000 3 C 2.415892 1.408445 0.000000 4 C 1.419747 2.418930 2.768323 0.000000 5 C 3.077714 2.789932 2.195210 2.826329 0.000000 6 H 3.394858 2.158976 1.084844 3.852051 2.744131 7 C 2.717122 3.115060 2.957956 1.984121 1.447578 8 H 4.036167 3.629406 2.674891 3.624285 1.087999 9 H 3.290013 2.812408 2.501322 3.441491 1.084468 10 H 2.154695 3.390938 3.855388 1.087634 3.686287 11 H 3.560941 4.046898 3.705225 2.478563 2.169644 12 H 2.840585 3.436289 3.647027 2.372788 2.148976 13 H 1.087346 2.152075 3.395841 2.165754 3.870914 14 H 2.153120 1.087914 2.156067 3.400505 3.467179 15 H 2.131403 2.668994 2.511162 1.078042 2.824837 16 H 2.637885 2.122483 1.074395 2.457376 2.326749 6 7 8 9 10 6 H 0.000000 7 C 3.820923 0.000000 8 H 2.956981 2.189479 0.000000 9 H 2.821322 2.161095 1.813288 0.000000 10 H 4.939385 2.528714 4.460349 4.288887 0.000000 11 H 4.544740 1.089953 2.462772 3.041974 2.749574 12 H 4.494805 1.087589 3.012243 2.397436 2.640436 13 H 4.287996 3.369883 4.905159 3.887411 2.469847 14 H 2.473410 3.945136 4.306759 3.156853 4.286718 15 H 3.542139 2.263351 3.347257 3.656563 1.827784 16 H 1.860305 2.793245 2.596982 3.024330 3.487268 11 12 13 14 15 11 H 0.000000 12 H 1.803939 0.000000 13 H 4.228991 3.145384 0.000000 14 H 4.955786 4.080440 2.484703 0.000000 15 H 2.486002 3.022297 3.073891 3.750828 0.000000 16 H 3.261789 3.687843 3.719865 3.074458 1.813405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083334 0.961608 -0.300053 2 6 0 1.437357 -0.381320 -0.300297 3 6 0 0.743641 -1.280704 0.532521 4 6 0 -0.000225 1.385737 0.513393 5 6 0 -1.281004 -1.008515 -0.271016 6 1 0 0.993025 -2.336038 0.501466 7 6 0 -1.574453 0.406915 -0.194035 8 1 0 -1.888467 -1.700975 0.307975 9 1 0 -1.009604 -1.393235 -1.247951 10 1 0 -0.252894 2.443615 0.512882 11 1 0 -2.383390 0.705942 0.472449 12 1 0 -1.626559 0.921421 -1.150810 13 1 0 1.439244 1.621621 -1.087474 14 1 0 2.082311 -0.778416 -1.081262 15 1 0 -0.110983 0.889144 1.463816 16 1 0 0.305417 -0.875398 1.425836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4870745 3.7173770 2.4311140 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8748881594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 -0.001860 -0.006442 -0.022003 Ang= -2.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545693411 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156379 -0.002741320 -0.012083902 2 6 -0.001320589 -0.002718926 0.011717608 3 6 0.026552419 -0.016655177 0.010129500 4 6 0.026259659 -0.011139437 -0.006089508 5 6 -0.017310445 -0.000423700 -0.004199378 6 1 0.003185621 0.003185501 -0.000149517 7 6 -0.019487164 -0.001568812 0.002928664 8 1 -0.003841607 0.003928136 -0.000084205 9 1 0.002708577 -0.000588199 -0.000647890 10 1 0.002481837 0.001410757 0.000017997 11 1 -0.002781187 0.002541046 -0.000339273 12 1 0.002230703 0.000265557 0.000492931 13 1 -0.003356520 0.001054282 -0.000222161 14 1 -0.003525444 0.001178170 0.000604507 15 1 -0.005644307 0.009620901 0.006705927 16 1 -0.004995174 0.012651222 -0.008781301 ------------------------------------------------------------------- Cartesian Forces: Max 0.026552419 RMS 0.008526691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020093012 RMS 0.004076866 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04216 0.00122 0.01230 0.01271 0.01733 Eigenvalues --- 0.02116 0.02360 0.02844 0.03099 0.03484 Eigenvalues --- 0.04134 0.04295 0.04569 0.05365 0.05830 Eigenvalues --- 0.06030 0.06587 0.06876 0.07202 0.08663 Eigenvalues --- 0.09624 0.09815 0.10174 0.11101 0.11295 Eigenvalues --- 0.15813 0.16639 0.19690 0.20183 0.20816 Eigenvalues --- 0.33062 0.33386 0.33954 0.34183 0.34365 Eigenvalues --- 0.34512 0.36823 0.36867 0.37976 0.41004 Eigenvalues --- 0.45616 0.48308 Eigenvectors required to have negative eigenvalues: R6 R9 D16 D10 D42 1 -0.58008 -0.41418 -0.24243 0.21896 -0.21407 D13 D40 R8 A11 D7 1 -0.18059 0.17086 -0.16309 0.14606 0.13957 RFO step: Lambda0=1.127322644D-02 Lambda=-1.35830883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.04152213 RMS(Int)= 0.00261662 Iteration 2 RMS(Cart)= 0.00229750 RMS(Int)= 0.00113355 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00113354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62447 -0.00776 0.00000 0.00192 0.00205 2.62652 R2 2.68293 0.00585 0.00000 -0.01466 -0.01452 2.66841 R3 2.05479 0.00048 0.00000 0.00157 0.00157 2.05636 R4 2.66158 0.00632 0.00000 -0.02468 -0.02469 2.63689 R5 2.05586 0.00039 0.00000 0.00167 0.00167 2.05753 R6 4.14835 -0.02009 0.00000 0.12775 0.12758 4.27593 R7 2.05006 0.00016 0.00000 0.00133 0.00133 2.05139 R8 2.03031 0.00506 0.00000 0.13717 0.13717 2.16748 R9 3.74945 -0.01881 0.00000 0.02696 0.02704 3.77649 R10 2.05533 -0.00002 0.00000 0.00094 0.00094 2.05627 R11 2.03720 0.00513 0.00000 0.01492 0.01492 2.05212 R12 2.73553 -0.00080 0.00000 -0.06686 -0.06699 2.66854 R13 2.05602 -0.00019 0.00000 -0.00417 -0.00417 2.05185 R14 2.04935 0.00052 0.00000 -0.00263 -0.00263 2.04672 R15 2.05971 -0.00025 0.00000 -0.00207 -0.00207 2.05764 R16 2.05524 -0.00004 0.00000 -0.00265 -0.00265 2.05259 A1 2.07546 0.00103 0.00000 0.00934 0.00929 2.08476 A2 2.09830 -0.00246 0.00000 -0.03123 -0.03218 2.06612 A3 2.07533 0.00120 0.00000 0.00417 0.00297 2.07829 A4 2.08497 0.00179 0.00000 0.01865 0.01875 2.10372 A5 2.09925 -0.00278 0.00000 -0.02928 -0.02991 2.06934 A6 2.07531 0.00080 0.00000 -0.00079 -0.00156 2.07376 A7 1.73012 -0.00280 0.00000 -0.00143 -0.00146 1.72866 A8 2.08408 0.00264 0.00000 0.03413 0.03359 2.11767 A9 2.03941 0.00143 0.00000 0.04595 0.04557 2.08498 A10 1.89881 -0.00014 0.00000 -0.03523 -0.03475 1.86406 A11 1.45190 0.00697 0.00000 -0.02085 -0.02066 1.43124 A12 2.07664 -0.00581 0.00000 -0.05539 -0.05692 2.01972 A13 1.82749 -0.00331 0.00000 0.01649 0.01682 1.84430 A14 2.05736 0.00248 0.00000 0.02168 0.02160 2.07896 A15 2.03301 -0.00032 0.00000 0.02091 0.02086 2.05387 A16 1.87061 0.00032 0.00000 -0.04060 -0.04068 1.82993 A17 1.57637 0.00579 0.00000 -0.00241 -0.00295 1.57342 A18 2.00930 -0.00397 0.00000 -0.02730 -0.02783 1.98147 A19 1.86371 0.00190 0.00000 -0.00235 -0.00238 1.86132 A20 1.81444 -0.00448 0.00000 -0.11602 -0.11540 1.69904 A21 1.62577 0.00183 0.00000 -0.03960 -0.03879 1.58698 A22 2.07240 0.00149 0.00000 0.02446 0.01947 2.09188 A23 2.03254 -0.00135 0.00000 0.04854 0.04630 2.07884 A24 1.97506 0.00029 0.00000 0.03151 0.02477 1.99983 A25 1.91824 0.00291 0.00000 0.01907 0.01863 1.93687 A26 1.80852 -0.00406 0.00000 -0.10383 -0.10379 1.70473 A27 1.68937 0.00123 0.00000 -0.01715 -0.01757 1.67179 A28 2.03893 0.00074 0.00000 0.01128 0.00955 2.04848 A29 2.01030 -0.00130 0.00000 0.04430 0.04361 2.05391 A30 1.95259 0.00043 0.00000 0.02158 0.01842 1.97101 D1 -0.03322 0.00027 0.00000 -0.00064 -0.00037 -0.03359 D2 2.87389 -0.00059 0.00000 -0.05639 -0.05569 2.81820 D3 -2.89431 0.00097 0.00000 0.06983 0.06923 -2.82509 D4 0.01280 0.00012 0.00000 0.01408 0.01390 0.02670 D5 -1.08195 0.00188 0.00000 0.01528 0.01558 -1.06636 D6 3.12489 0.00249 0.00000 0.04191 0.04215 -3.11614 D7 0.62649 0.00674 0.00000 0.02834 0.02874 0.65523 D8 1.78287 0.00059 0.00000 -0.06003 -0.06018 1.72269 D9 -0.29348 0.00121 0.00000 -0.03339 -0.03362 -0.32709 D10 -2.79188 0.00545 0.00000 -0.04696 -0.04703 -2.83890 D11 1.04299 -0.00116 0.00000 -0.03266 -0.03308 1.00991 D12 3.09758 -0.00209 0.00000 -0.06120 -0.06171 3.03587 D13 -0.47447 -0.00783 0.00000 -0.01457 -0.01450 -0.48897 D14 -1.86735 0.00017 0.00000 0.02621 0.02619 -1.84116 D15 0.18724 -0.00076 0.00000 -0.00233 -0.00243 0.18480 D16 2.89838 -0.00650 0.00000 0.04430 0.04477 2.94315 D17 -0.96417 0.00123 0.00000 0.02436 0.02499 -0.93919 D18 3.11408 0.00097 0.00000 0.06161 0.06178 -3.10732 D19 1.11028 0.00090 0.00000 0.06089 0.05960 1.16988 D20 3.12945 -0.00024 0.00000 0.00157 0.00260 3.13205 D21 0.92452 -0.00049 0.00000 0.03881 0.03939 0.96391 D22 -1.07929 -0.00057 0.00000 0.03810 0.03722 -1.04207 D23 1.06389 0.00366 0.00000 0.06854 0.06899 1.13288 D24 -1.14104 0.00341 0.00000 0.10579 0.10578 -1.03525 D25 3.13835 0.00334 0.00000 0.10507 0.10361 -3.04123 D26 0.90223 -0.00110 0.00000 -0.02544 -0.02555 0.87667 D27 3.09363 -0.00110 0.00000 -0.06548 -0.06565 3.02798 D28 -1.19087 -0.00124 0.00000 -0.07324 -0.07239 -1.26326 D29 3.10055 0.00011 0.00000 -0.01265 -0.01310 3.08746 D30 -0.99122 0.00010 0.00000 -0.05269 -0.05319 -1.04442 D31 1.00746 -0.00003 0.00000 -0.06045 -0.05993 0.94752 D32 -1.14939 -0.00202 0.00000 -0.04890 -0.04901 -1.19840 D33 1.04202 -0.00203 0.00000 -0.08895 -0.08911 0.95291 D34 3.04070 -0.00217 0.00000 -0.09671 -0.09585 2.94485 D35 0.04159 0.00016 0.00000 0.00337 0.00315 0.04474 D36 -2.01143 0.00276 0.00000 0.11702 0.11765 -1.89378 D37 1.92683 0.00275 0.00000 0.01764 0.01763 1.94447 D38 2.08225 -0.00327 0.00000 -0.13379 -0.13515 1.94710 D39 0.02922 -0.00067 0.00000 -0.02014 -0.02064 0.00858 D40 -2.31570 -0.00068 0.00000 -0.11952 -0.12066 -2.43635 D41 -1.74505 -0.00256 0.00000 0.03167 0.03211 -1.71295 D42 2.48511 0.00004 0.00000 0.14532 0.14661 2.63172 D43 0.14019 0.00003 0.00000 0.04594 0.04659 0.18678 Item Value Threshold Converged? Maximum Force 0.020093 0.000450 NO RMS Force 0.004077 0.000300 NO Maximum Displacement 0.149857 0.001800 NO RMS Displacement 0.041962 0.001200 NO Predicted change in Energy=-1.529215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311245 -0.477272 0.656704 2 6 0 -1.347945 -0.438614 -0.732167 3 6 0 -0.511273 0.425391 -1.439672 4 6 0 -0.389278 0.337344 1.349739 5 6 0 1.487138 -0.304285 -0.669061 6 1 0 -0.458475 0.398363 -2.523599 7 6 0 1.419314 -0.255682 0.740603 8 1 0 2.110140 0.405332 -1.205023 9 1 0 1.353259 -1.254892 -1.170536 10 1 0 -0.348682 0.285150 2.435861 11 1 0 2.001916 0.514544 1.243531 12 1 0 1.411952 -1.199440 1.278249 13 1 0 -1.735949 -1.342715 1.161448 14 1 0 -1.822074 -1.262216 -1.263550 15 1 0 -0.199086 1.331376 0.956059 16 1 0 -0.163484 1.401816 -0.948547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389893 0.000000 3 C 2.418584 1.395382 0.000000 4 C 1.412063 2.419811 2.793465 0.000000 5 C 3.101374 2.838965 2.262723 2.829872 0.000000 6 H 3.407092 2.168160 1.085549 3.874436 2.778207 7 C 2.740820 3.140101 2.990756 1.998432 1.412131 8 H 3.993857 3.590848 2.631971 3.574705 1.085791 9 H 3.323113 2.855693 2.524335 3.453033 1.083076 10 H 2.161762 3.399818 3.881476 1.088133 3.654888 11 H 3.507863 4.004181 3.677451 2.400102 2.143241 12 H 2.885073 3.498236 3.704856 2.368807 2.144521 13 H 1.088178 2.133945 3.375182 2.161383 3.849336 14 H 2.136459 1.088800 2.144116 3.382422 3.495988 15 H 2.144229 2.702378 2.580270 1.085935 2.856528 16 H 2.724914 2.199308 1.146981 2.542873 2.390282 6 7 8 9 10 6 H 0.000000 7 C 3.822156 0.000000 8 H 2.887296 2.167865 0.000000 9 H 2.801145 2.157599 1.824938 0.000000 10 H 4.961967 2.508428 4.395029 4.274860 0.000000 11 H 4.500921 1.088857 2.453376 3.062576 2.645672 12 H 4.528301 1.086184 3.037992 2.450115 2.577577 13 H 4.271166 3.363694 4.842340 3.871572 2.489696 14 H 2.490912 3.941616 4.271586 3.176704 4.272104 15 H 3.611899 2.276926 3.295505 3.690658 1.818456 16 H 1.890694 2.847065 2.495622 3.067228 3.568678 11 12 13 14 15 11 H 0.000000 12 H 1.813009 0.000000 13 H 4.174660 3.153324 0.000000 14 H 4.905632 4.113831 2.427862 0.000000 15 H 2.365220 3.017330 3.091099 3.779877 0.000000 16 H 3.206465 3.769238 3.802260 3.153920 1.906241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058385 1.001082 -0.286259 2 6 0 1.466652 -0.327496 -0.286981 3 6 0 0.818799 -1.268655 0.514015 4 6 0 -0.047222 1.387155 0.502728 5 6 0 -1.283455 -1.032216 -0.288818 6 1 0 1.061288 -2.324977 0.452387 7 6 0 -1.600148 0.340762 -0.195281 8 1 0 -1.765969 -1.744574 0.373503 9 1 0 -0.982498 -1.439484 -1.246216 10 1 0 -0.377088 2.423853 0.480787 11 1 0 -2.326243 0.636659 0.560259 12 1 0 -1.701349 0.899469 -1.121240 13 1 0 1.364572 1.636723 -1.114717 14 1 0 2.098121 -0.677636 -1.101926 15 1 0 -0.162706 0.915924 1.474253 16 1 0 0.313807 -0.929757 1.486485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4867111 3.6544611 2.4006276 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2623699667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.001982 -0.002550 -0.017061 Ang= -1.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542465774 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002374078 -0.002880984 -0.003873324 2 6 0.001106056 -0.003285797 0.005375754 3 6 0.032172451 0.025077015 0.021136689 4 6 0.015118857 -0.003306725 -0.004387195 5 6 -0.012897527 0.001589567 -0.014182403 6 1 0.000609240 0.000747955 0.000055747 7 6 -0.013313714 0.001858277 0.012704343 8 1 -0.001309372 0.001630019 -0.000238698 9 1 0.003459897 -0.001408135 0.000151534 10 1 0.000484688 -0.000466485 -0.000074247 11 1 0.000994183 -0.000326625 -0.000291016 12 1 0.001958110 -0.000658038 -0.000376023 13 1 -0.003920188 0.002557605 0.001609238 14 1 -0.003739671 0.002513593 -0.001072652 15 1 -0.005651978 0.002982759 0.004965330 16 1 -0.017445110 -0.026624001 -0.021503075 ------------------------------------------------------------------- Cartesian Forces: Max 0.032172451 RMS 0.009962231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037168081 RMS 0.004740271 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03113 0.00101 0.00265 0.01240 0.01725 Eigenvalues --- 0.02169 0.02419 0.02798 0.03082 0.03479 Eigenvalues --- 0.04124 0.04372 0.04406 0.05181 0.05827 Eigenvalues --- 0.06010 0.06516 0.06819 0.07131 0.08593 Eigenvalues --- 0.09625 0.09790 0.10169 0.10914 0.11106 Eigenvalues --- 0.16138 0.19511 0.19817 0.20054 0.22519 Eigenvalues --- 0.33062 0.33386 0.33953 0.34184 0.34365 Eigenvalues --- 0.34513 0.36820 0.36865 0.38012 0.41040 Eigenvalues --- 0.45535 0.48266 Eigenvectors required to have negative eigenvalues: R6 R9 D16 D42 D10 1 0.60309 0.45151 0.22653 0.20963 -0.19716 D40 D13 D7 A11 D41 1 -0.19494 0.19097 -0.13674 -0.13570 0.13091 RFO step: Lambda0=7.869568379D-03 Lambda=-1.54197724D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.04851227 RMS(Int)= 0.00268721 Iteration 2 RMS(Cart)= 0.00229636 RMS(Int)= 0.00086228 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00086227 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62652 -0.00004 0.00000 0.00808 0.00778 2.63430 R2 2.66841 0.00186 0.00000 -0.01427 -0.01442 2.65400 R3 2.05636 0.00024 0.00000 0.00128 0.00128 2.05764 R4 2.63689 0.00463 0.00000 -0.01239 -0.01254 2.62435 R5 2.05753 0.00025 0.00000 0.00116 0.00116 2.05870 R6 4.27593 -0.01256 0.00000 0.14877 0.14885 4.42477 R7 2.05139 -0.00004 0.00000 0.00096 0.00096 2.05235 R8 2.16748 -0.03717 0.00000 -0.16483 -0.16483 2.00265 R9 3.77649 -0.00900 0.00000 0.08232 0.08243 3.85892 R10 2.05627 -0.00003 0.00000 0.00063 0.00063 2.05690 R11 2.05212 -0.00005 0.00000 -0.00252 -0.00252 2.04960 R12 2.66854 0.01035 0.00000 -0.00191 -0.00161 2.66693 R13 2.05185 0.00043 0.00000 -0.00213 -0.00213 2.04971 R14 2.04672 0.00074 0.00000 -0.00241 -0.00241 2.04430 R15 2.05764 0.00017 0.00000 -0.00103 -0.00103 2.05661 R16 2.05259 0.00037 0.00000 -0.00186 -0.00186 2.05073 A1 2.08476 0.00093 0.00000 0.01286 0.01297 2.09773 A2 2.06612 -0.00048 0.00000 -0.01591 -0.01616 2.04997 A3 2.07829 -0.00021 0.00000 -0.00459 -0.00475 2.07355 A4 2.10372 0.00199 0.00000 0.01582 0.01603 2.11974 A5 2.06934 -0.00078 0.00000 -0.00956 -0.00974 2.05960 A6 2.07376 -0.00100 0.00000 -0.00426 -0.00437 2.06938 A7 1.72866 -0.00170 0.00000 0.00399 0.00385 1.73251 A8 2.11767 0.00102 0.00000 0.00466 0.00405 2.12172 A9 2.08498 -0.00026 0.00000 0.03850 0.03846 2.12344 A10 1.86406 0.00058 0.00000 -0.03433 -0.03397 1.83008 A11 1.43124 0.00564 0.00000 -0.01426 -0.01434 1.41690 A12 2.01972 -0.00240 0.00000 -0.02558 -0.02640 1.99332 A13 1.84430 -0.00195 0.00000 0.01521 0.01506 1.85936 A14 2.07896 0.00048 0.00000 -0.00369 -0.00392 2.07505 A15 2.05387 -0.00085 0.00000 0.02813 0.02814 2.08200 A16 1.82993 0.00119 0.00000 -0.03808 -0.03791 1.79202 A17 1.57342 0.00410 0.00000 0.00489 0.00426 1.57768 A18 1.98147 -0.00156 0.00000 -0.01278 -0.01290 1.96857 A19 1.86132 0.00080 0.00000 -0.01280 -0.01276 1.84856 A20 1.69904 -0.00189 0.00000 -0.11269 -0.11414 1.58490 A21 1.58698 0.00199 0.00000 -0.01366 -0.01307 1.57390 A22 2.09188 0.00109 0.00000 -0.00817 -0.01383 2.07804 A23 2.07884 -0.00160 0.00000 0.04797 0.04638 2.12523 A24 1.99983 0.00003 0.00000 0.03117 0.02704 2.02687 A25 1.93687 0.00099 0.00000 0.00955 0.00946 1.94634 A26 1.70473 -0.00056 0.00000 -0.07394 -0.07471 1.63003 A27 1.67179 0.00140 0.00000 -0.00732 -0.00784 1.66395 A28 2.04848 0.00021 0.00000 -0.01730 -0.01867 2.02981 A29 2.05391 -0.00151 0.00000 0.03987 0.03965 2.09356 A30 1.97101 0.00009 0.00000 0.02505 0.02394 1.99495 D1 -0.03359 0.00020 0.00000 -0.00909 -0.00898 -0.04257 D2 2.81820 0.00086 0.00000 -0.00212 -0.00225 2.81595 D3 -2.82509 -0.00053 0.00000 0.01578 0.01599 -2.80909 D4 0.02670 0.00013 0.00000 0.02275 0.02272 0.04942 D5 -1.06636 0.00117 0.00000 0.01521 0.01549 -1.05087 D6 -3.11614 0.00085 0.00000 0.05499 0.05525 -3.06089 D7 0.65523 0.00460 0.00000 0.03995 0.04035 0.69558 D8 1.72269 0.00185 0.00000 -0.01208 -0.01203 1.71065 D9 -0.32709 0.00153 0.00000 0.02771 0.02773 -0.29936 D10 -2.83890 0.00528 0.00000 0.01267 0.01283 -2.82608 D11 1.00991 0.00003 0.00000 -0.01251 -0.01295 0.99695 D12 3.03587 -0.00002 0.00000 -0.05066 -0.05101 2.98486 D13 -0.48897 -0.00550 0.00000 -0.00284 -0.00291 -0.49188 D14 -1.84116 -0.00066 0.00000 -0.01864 -0.01886 -1.86002 D15 0.18480 -0.00072 0.00000 -0.05679 -0.05692 0.12788 D16 2.94315 -0.00620 0.00000 -0.00897 -0.00882 2.93433 D17 -0.93919 0.00142 0.00000 0.02649 0.02710 -0.91209 D18 -3.10732 0.00078 0.00000 0.09074 0.09018 -3.01715 D19 1.16988 0.00060 0.00000 0.07003 0.06919 1.23907 D20 3.13205 0.00086 0.00000 0.03382 0.03470 -3.11644 D21 0.96391 0.00022 0.00000 0.09806 0.09778 1.06169 D22 -1.04207 0.00004 0.00000 0.07736 0.07679 -0.96528 D23 1.13288 0.00187 0.00000 0.06380 0.06442 1.19730 D24 -1.03525 0.00123 0.00000 0.12804 0.12750 -0.90775 D25 -3.04123 0.00105 0.00000 0.10734 0.10651 -2.93472 D26 0.87667 -0.00089 0.00000 -0.01723 -0.01705 0.85962 D27 3.02798 -0.00054 0.00000 -0.07358 -0.07342 2.95456 D28 -1.26326 -0.00027 0.00000 -0.06203 -0.06156 -1.32482 D29 3.08746 -0.00073 0.00000 -0.03418 -0.03420 3.05326 D30 -1.04442 -0.00038 0.00000 -0.09054 -0.09058 -1.13499 D31 0.94752 -0.00011 0.00000 -0.07898 -0.07871 0.86882 D32 -1.19840 -0.00101 0.00000 -0.05076 -0.05074 -1.24914 D33 0.95291 -0.00066 0.00000 -0.10711 -0.10711 0.84580 D34 2.94485 -0.00039 0.00000 -0.09556 -0.09525 2.84961 D35 0.04474 0.00032 0.00000 -0.00455 -0.00491 0.03982 D36 -1.89378 0.00020 0.00000 0.09400 0.09375 -1.80003 D37 1.94447 0.00189 0.00000 0.01596 0.01582 1.96029 D38 1.94710 -0.00094 0.00000 -0.16009 -0.16033 1.78677 D39 0.00858 -0.00105 0.00000 -0.06154 -0.06166 -0.05308 D40 -2.43635 0.00063 0.00000 -0.13957 -0.13960 -2.57595 D41 -1.71295 -0.00195 0.00000 0.00038 0.00062 -1.71233 D42 2.63172 -0.00207 0.00000 0.09893 0.09929 2.73100 D43 0.18678 -0.00038 0.00000 0.02090 0.02135 0.20814 Item Value Threshold Converged? Maximum Force 0.037168 0.000450 NO RMS Force 0.004740 0.000300 NO Maximum Displacement 0.195397 0.001800 NO RMS Displacement 0.048343 0.001200 NO Predicted change in Energy=-4.491808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329522 -0.446217 0.660736 2 6 0 -1.367220 -0.406508 -0.732200 3 6 0 -0.526826 0.428956 -1.456319 4 6 0 -0.394512 0.330361 1.364382 5 6 0 1.539247 -0.332251 -0.659775 6 1 0 -0.450812 0.360393 -2.537539 7 6 0 1.452720 -0.284308 0.748031 8 1 0 2.052888 0.466664 -1.183608 9 1 0 1.413330 -1.256931 -1.206952 10 1 0 -0.332227 0.226339 2.446076 11 1 0 1.962278 0.545235 1.234480 12 1 0 1.449556 -1.205076 1.322345 13 1 0 -1.762178 -1.317441 1.150005 14 1 0 -1.866843 -1.222018 -1.253877 15 1 0 -0.180193 1.338362 1.026204 16 1 0 -0.163458 1.338643 -1.051947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394012 0.000000 3 C 2.427380 1.388744 0.000000 4 C 1.404434 2.425860 2.825524 0.000000 5 C 3.160154 2.908317 2.341490 2.876751 0.000000 6 H 3.413461 2.164992 1.086055 3.902443 2.822426 7 C 2.788316 3.187174 3.047377 2.042052 1.411277 8 H 3.959249 3.558558 2.594362 3.535619 1.084662 9 H 3.415956 2.946195 2.582364 3.521300 1.081799 10 H 2.152758 3.401932 3.912494 1.088467 3.668889 11 H 3.485413 3.982361 3.667363 2.370128 2.130056 12 H 2.955819 3.576743 3.781153 2.399984 2.167641 13 H 1.088856 2.128024 3.371783 2.152144 3.891698 14 H 2.134555 1.089416 2.135965 3.381261 3.570167 15 H 2.153891 2.746924 2.666476 1.084603 2.930862 16 H 2.734723 2.144022 1.059756 2.628434 2.417621 6 7 8 9 10 6 H 0.000000 7 C 3.851499 0.000000 8 H 2.848321 2.157635 0.000000 9 H 2.803788 2.183919 1.838574 0.000000 10 H 4.986828 2.515980 4.349843 4.311806 0.000000 11 H 4.481662 1.088312 2.421060 3.083785 2.614271 12 H 4.578296 1.085201 3.072218 2.530087 2.546855 13 H 4.258261 3.400665 4.814926 3.955093 2.471400 14 H 2.481321 3.988287 4.268591 3.280695 4.259394 15 H 3.705391 2.318803 3.260334 3.776486 1.809902 16 H 1.801813 2.913060 2.385345 3.040936 3.674488 11 12 13 14 15 11 H 0.000000 12 H 1.825977 0.000000 13 H 4.165126 3.218317 0.000000 14 H 4.896659 4.199489 2.408051 0.000000 15 H 2.294039 3.035269 3.093751 3.820877 0.000000 16 H 3.221180 3.835307 3.802536 3.082090 2.078218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073819 1.004426 -0.278948 2 6 0 1.481022 -0.328775 -0.284426 3 6 0 0.849211 -1.282670 0.502664 4 6 0 -0.028984 1.402900 0.494021 5 6 0 -1.340284 -1.034833 -0.289336 6 1 0 1.065655 -2.341597 0.396168 7 6 0 -1.633347 0.342266 -0.192312 8 1 0 -1.710005 -1.707483 0.477045 9 1 0 -1.056161 -1.491909 -1.227763 10 1 0 -0.375678 2.432314 0.424232 11 1 0 -2.269210 0.642585 0.638296 12 1 0 -1.766764 0.932599 -1.093071 13 1 0 1.376042 1.625101 -1.120987 14 1 0 2.116455 -0.666220 -1.102461 15 1 0 -0.163614 0.980418 1.483842 16 1 0 0.374654 -1.025692 1.414717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447531 3.5477700 2.3312860 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9015523028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000062 -0.005999 0.001531 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542295810 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004962509 -0.002782803 -0.000413467 2 6 0.001919606 -0.002349068 -0.000837162 3 6 0.008346234 -0.017488218 -0.004620302 4 6 0.005451976 -0.002832245 0.000458699 5 6 -0.011181696 0.005703640 0.001512407 6 1 -0.001871044 -0.001323437 -0.000570110 7 6 -0.006949375 0.004210718 -0.003032058 8 1 0.001215885 -0.000890156 -0.001313800 9 1 0.002900824 -0.001938383 0.000898394 10 1 -0.000366399 -0.000262742 0.000068489 11 1 0.002844428 -0.002614781 0.001204287 12 1 0.001110679 -0.001137056 -0.001490943 13 1 -0.003436266 0.002766288 0.001953759 14 1 -0.002702206 0.002252972 -0.000709809 15 1 -0.003600696 0.001932237 0.000633676 16 1 0.001355542 0.016753033 0.006257940 ------------------------------------------------------------------- Cartesian Forces: Max 0.017488218 RMS 0.004854388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017229149 RMS 0.002371770 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03579 0.00089 0.00810 0.01251 0.01721 Eigenvalues --- 0.02158 0.02517 0.02830 0.03149 0.03473 Eigenvalues --- 0.04109 0.04340 0.04405 0.05040 0.05806 Eigenvalues --- 0.05992 0.06492 0.06766 0.07160 0.08531 Eigenvalues --- 0.09641 0.09743 0.10080 0.10838 0.11122 Eigenvalues --- 0.15765 0.19369 0.19944 0.20019 0.27790 Eigenvalues --- 0.33062 0.33387 0.33954 0.34183 0.34365 Eigenvalues --- 0.34515 0.36815 0.36862 0.37947 0.40965 Eigenvalues --- 0.45442 0.48230 Eigenvectors required to have negative eigenvalues: R6 R9 D40 D16 D42 1 0.59336 0.47079 -0.21200 0.21166 0.20100 D13 D10 A11 D7 D38 1 0.18653 -0.18111 -0.13154 -0.13055 -0.12867 RFO step: Lambda0=2.601611193D-03 Lambda=-3.39855844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05323867 RMS(Int)= 0.00229409 Iteration 2 RMS(Cart)= 0.00232441 RMS(Int)= 0.00051916 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00051913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 0.00201 0.00000 0.01676 0.01709 2.65139 R2 2.65400 -0.00085 0.00000 -0.02100 -0.02066 2.63334 R3 2.05764 0.00003 0.00000 0.00097 0.00097 2.05861 R4 2.62435 0.00086 0.00000 -0.01550 -0.01548 2.60887 R5 2.05870 -0.00011 0.00000 0.00047 0.00047 2.05917 R6 4.42477 -0.00738 0.00000 0.09722 0.09682 4.52160 R7 2.05235 0.00052 0.00000 0.00186 0.00186 2.05421 R8 2.00265 0.01723 0.00000 0.08514 0.08514 2.08778 R9 3.85892 -0.00294 0.00000 0.16562 0.16580 4.02472 R10 2.05690 0.00007 0.00000 -0.00182 -0.00182 2.05508 R11 2.04960 0.00089 0.00000 0.00279 0.00279 2.05239 R12 2.66693 -0.00266 0.00000 -0.07352 -0.07382 2.59311 R13 2.04971 0.00055 0.00000 0.00028 0.00028 2.04999 R14 2.04430 0.00087 0.00000 0.00051 0.00051 2.04481 R15 2.05661 -0.00012 0.00000 -0.00134 -0.00134 2.05527 R16 2.05073 0.00017 0.00000 -0.00158 -0.00158 2.04916 A1 2.09773 0.00062 0.00000 0.01889 0.01929 2.11702 A2 2.04997 0.00037 0.00000 -0.00918 -0.00938 2.04058 A3 2.07355 -0.00054 0.00000 -0.00524 -0.00551 2.06804 A4 2.11974 0.00061 0.00000 0.02239 0.02226 2.14201 A5 2.05960 0.00002 0.00000 -0.00886 -0.00914 2.05046 A6 2.06938 -0.00042 0.00000 -0.00485 -0.00505 2.06434 A7 1.73251 -0.00108 0.00000 0.00764 0.00701 1.73952 A8 2.12172 -0.00106 0.00000 -0.02358 -0.02354 2.09818 A9 2.12344 -0.00070 0.00000 0.01132 0.01116 2.13460 A10 1.83008 0.00199 0.00000 -0.01473 -0.01449 1.81560 A11 1.41690 0.00238 0.00000 -0.01773 -0.01764 1.39926 A12 1.99332 0.00080 0.00000 0.02174 0.02148 2.01480 A13 1.85936 -0.00188 0.00000 -0.02359 -0.02346 1.83591 A14 2.07505 -0.00025 0.00000 -0.01210 -0.01295 2.06209 A15 2.08200 -0.00079 0.00000 0.02637 0.02590 2.10790 A16 1.79202 0.00216 0.00000 -0.01493 -0.01553 1.77649 A17 1.57768 0.00185 0.00000 -0.01449 -0.01415 1.56354 A18 1.96857 -0.00007 0.00000 0.01945 0.01903 1.98760 A19 1.84856 0.00158 0.00000 0.00997 0.00860 1.85716 A20 1.58490 -0.00028 0.00000 -0.09867 -0.09810 1.48680 A21 1.57390 0.00083 0.00000 -0.01394 -0.01323 1.56068 A22 2.07804 0.00106 0.00000 0.00666 0.00494 2.08298 A23 2.12523 -0.00165 0.00000 0.03208 0.03117 2.15640 A24 2.02687 -0.00017 0.00000 -0.00514 -0.00806 2.01881 A25 1.94634 0.00123 0.00000 0.01398 0.01332 1.95965 A26 1.63003 0.00068 0.00000 -0.02549 -0.02517 1.60485 A27 1.66395 0.00071 0.00000 -0.04358 -0.04320 1.62076 A28 2.02981 0.00045 0.00000 0.01145 0.01136 2.04117 A29 2.09356 -0.00181 0.00000 0.02526 0.02516 2.11872 A30 1.99495 -0.00016 0.00000 -0.00681 -0.00810 1.98685 D1 -0.04257 0.00039 0.00000 -0.01577 -0.01587 -0.05844 D2 2.81595 0.00117 0.00000 0.01806 0.01791 2.83386 D3 -2.80909 -0.00079 0.00000 -0.02745 -0.02753 -2.83662 D4 0.04942 -0.00001 0.00000 0.00639 0.00625 0.05567 D5 -1.05087 0.00137 0.00000 0.03310 0.03324 -1.01763 D6 -3.06089 0.00016 0.00000 0.07705 0.07694 -2.98395 D7 0.69558 0.00213 0.00000 0.01139 0.01111 0.70670 D8 1.71065 0.00277 0.00000 0.04419 0.04438 1.75503 D9 -0.29936 0.00155 0.00000 0.08815 0.08807 -0.21130 D10 -2.82608 0.00352 0.00000 0.02249 0.02225 -2.80383 D11 0.99695 -0.00066 0.00000 -0.00800 -0.00826 0.98869 D12 2.98486 0.00056 0.00000 -0.03146 -0.03155 2.95331 D13 -0.49188 -0.00273 0.00000 0.00702 0.00710 -0.48478 D14 -1.86002 -0.00151 0.00000 -0.04143 -0.04171 -1.90173 D15 0.12788 -0.00028 0.00000 -0.06489 -0.06499 0.06289 D16 2.93433 -0.00358 0.00000 -0.02640 -0.02635 2.90798 D17 -0.91209 0.00067 0.00000 0.07524 0.07567 -0.83642 D18 -3.01715 -0.00065 0.00000 0.09987 0.10024 -2.91691 D19 1.23907 -0.00048 0.00000 0.10628 0.10572 1.34479 D20 -3.11644 0.00154 0.00000 0.10379 0.10421 -3.01223 D21 1.06169 0.00022 0.00000 0.12842 0.12878 1.19047 D22 -0.96528 0.00038 0.00000 0.13483 0.13427 -0.83101 D23 1.19730 0.00029 0.00000 0.08438 0.08470 1.28200 D24 -0.90775 -0.00103 0.00000 0.10901 0.10927 -0.79848 D25 -2.93472 -0.00087 0.00000 0.11542 0.11475 -2.81996 D26 0.85962 -0.00061 0.00000 0.02640 0.02635 0.88598 D27 2.95456 0.00058 0.00000 0.03083 0.03047 2.98503 D28 -1.32482 0.00059 0.00000 0.01590 0.01618 -1.30864 D29 3.05326 -0.00069 0.00000 -0.00697 -0.00689 3.04636 D30 -1.13499 0.00050 0.00000 -0.00255 -0.00278 -1.13777 D31 0.86882 0.00051 0.00000 -0.01747 -0.01707 0.85175 D32 -1.24914 -0.00007 0.00000 0.00790 0.00782 -1.24132 D33 0.84580 0.00112 0.00000 0.01233 0.01193 0.85773 D34 2.84961 0.00113 0.00000 -0.00260 -0.00235 2.84725 D35 0.03982 0.00010 0.00000 -0.06127 -0.06109 -0.02127 D36 -1.80003 -0.00176 0.00000 -0.04455 -0.04430 -1.84433 D37 1.96029 0.00082 0.00000 -0.09207 -0.09214 1.86815 D38 1.78677 0.00114 0.00000 -0.17176 -0.17198 1.61479 D39 -0.05308 -0.00071 0.00000 -0.15504 -0.15518 -0.20826 D40 -2.57595 0.00186 0.00000 -0.20256 -0.20302 -2.77897 D41 -1.71233 -0.00135 0.00000 -0.06367 -0.06340 -1.77573 D42 2.73100 -0.00321 0.00000 -0.04695 -0.04661 2.68440 D43 0.20814 -0.00063 0.00000 -0.09448 -0.09444 0.11369 Item Value Threshold Converged? Maximum Force 0.017229 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.204411 0.001800 NO RMS Displacement 0.052985 0.001200 NO Predicted change in Energy=-7.493123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344092 -0.413807 0.673890 2 6 0 -1.365800 -0.404697 -0.728966 3 6 0 -0.534772 0.399414 -1.483106 4 6 0 -0.422643 0.349103 1.388557 5 6 0 1.588288 -0.320567 -0.646811 6 1 0 -0.458424 0.252223 -2.557426 7 6 0 1.488047 -0.314684 0.721725 8 1 0 1.982162 0.553289 -1.154793 9 1 0 1.509103 -1.216481 -1.248426 10 1 0 -0.349896 0.192542 2.462269 11 1 0 1.993389 0.490885 1.249524 12 1 0 1.425222 -1.237630 1.287476 13 1 0 -1.807973 -1.266244 1.168757 14 1 0 -1.889127 -1.219178 -1.229083 15 1 0 -0.173288 1.358114 1.073456 16 1 0 -0.143967 1.361920 -1.107004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403054 0.000000 3 C 2.443145 1.380554 0.000000 4 C 1.393503 2.437553 2.874292 0.000000 5 C 3.217420 2.956427 2.392727 2.938541 0.000000 6 H 3.416052 2.144328 1.087041 3.947335 2.857896 7 C 2.834276 3.202663 3.076200 2.129792 1.372215 8 H 3.917055 3.508264 2.542915 3.506196 1.084808 9 H 3.532748 3.032145 2.616030 3.624414 1.082069 10 H 2.134100 3.401872 3.955118 1.087502 3.699489 11 H 3.505509 4.000079 3.723872 2.424178 2.102058 12 H 2.953688 3.542545 3.767972 2.437733 2.146872 13 H 1.089370 2.130524 3.380508 2.139346 3.965498 14 H 2.137052 1.089664 2.125710 3.385576 3.638537 15 H 2.161050 2.788962 2.754230 1.086080 2.980006 16 H 2.786591 2.180991 1.104807 2.707634 2.458302 6 7 8 9 10 6 H 0.000000 7 C 3.855252 0.000000 8 H 2.830986 2.125758 0.000000 9 H 2.782398 2.166836 1.834295 0.000000 10 H 5.021223 2.581629 4.318770 4.382977 0.000000 11 H 4.534447 1.087604 2.405153 3.064210 2.655323 12 H 4.533328 1.084367 3.079327 2.537378 2.564483 13 H 4.243991 3.459632 4.803614 4.104661 2.434588 14 H 2.444673 4.003631 4.258407 3.398286 4.241257 15 H 3.806258 2.383695 3.202936 3.853585 1.821689 16 H 1.853115 2.969632 2.275212 3.066071 3.761590 11 12 13 14 15 11 H 0.000000 12 H 1.819894 0.000000 13 H 4.188600 3.235500 0.000000 14 H 4.913424 4.161529 2.399674 0.000000 15 H 2.340422 3.055965 3.093305 3.858526 0.000000 16 H 3.298517 3.866982 3.854251 3.118101 2.180660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149852 0.944064 -0.267448 2 6 0 1.455362 -0.425122 -0.290948 3 6 0 0.784980 -1.352814 0.481000 4 6 0 0.093692 1.437067 0.496309 5 6 0 -1.454839 -0.944646 -0.255037 6 1 0 0.929735 -2.416084 0.307324 7 6 0 -1.634160 0.415221 -0.215287 8 1 0 -1.747895 -1.544752 0.599830 9 1 0 -1.244738 -1.493879 -1.163372 10 1 0 -0.193327 2.477609 0.363817 11 1 0 -2.245508 0.808353 0.593776 12 1 0 -1.676385 1.006196 -1.123481 13 1 0 1.513862 1.544930 -1.100026 14 1 0 2.078814 -0.787280 -1.107965 15 1 0 -0.098554 1.051449 1.493258 16 1 0 0.314673 -1.089164 1.445313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3817908 3.4664167 2.2705227 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5396111171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 0.003563 -0.003745 0.032979 Ang= 3.83 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541157175 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006964612 -0.001290598 0.002292926 2 6 0.001149023 0.001628440 -0.003457570 3 6 0.007452378 0.006899525 0.004864605 4 6 -0.006193167 -0.001356204 0.001884017 5 6 -0.005126071 0.005448424 -0.015083160 6 1 -0.001056873 0.001975444 -0.000023542 7 6 0.003828413 0.000732712 0.013953367 8 1 0.004588327 -0.001973610 -0.000987224 9 1 -0.000237826 -0.001874272 0.001151419 10 1 0.000117483 0.001603597 0.000812509 11 1 -0.001108186 -0.000147613 0.001996073 12 1 0.001006844 -0.002158399 -0.002167593 13 1 -0.001834948 0.002000412 0.001341752 14 1 -0.000986949 0.001204032 -0.000631273 15 1 -0.000780221 -0.000869891 -0.000909994 16 1 -0.007782838 -0.011822001 -0.005036310 ------------------------------------------------------------------- Cartesian Forces: Max 0.015083160 RMS 0.004631930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014765837 RMS 0.002538084 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03550 -0.00154 0.01030 0.01252 0.01748 Eigenvalues --- 0.02176 0.02478 0.02874 0.03193 0.03456 Eigenvalues --- 0.04094 0.04365 0.04404 0.04914 0.05805 Eigenvalues --- 0.05983 0.06462 0.06736 0.07142 0.08475 Eigenvalues --- 0.09616 0.09687 0.10059 0.10903 0.11241 Eigenvalues --- 0.15343 0.19304 0.19915 0.20083 0.29146 Eigenvalues --- 0.33062 0.33387 0.33954 0.34187 0.34365 Eigenvalues --- 0.34519 0.36819 0.36860 0.38112 0.41034 Eigenvalues --- 0.45356 0.48232 Eigenvectors required to have negative eigenvalues: R6 R9 D40 D42 D16 1 0.59422 0.50428 -0.20534 0.20193 0.20017 D13 D10 D7 A11 D41 1 0.18311 -0.18182 -0.15183 -0.12770 0.12235 RFO step: Lambda0=5.529782001D-05 Lambda=-4.21120250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10534823 RMS(Int)= 0.01183997 Iteration 2 RMS(Cart)= 0.01068582 RMS(Int)= 0.00185597 Iteration 3 RMS(Cart)= 0.00012406 RMS(Int)= 0.00185175 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00185175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 0.00439 0.00000 0.00361 0.00555 2.65693 R2 2.63334 -0.00296 0.00000 -0.01203 -0.01084 2.62249 R3 2.05861 -0.00017 0.00000 0.00006 0.00006 2.05867 R4 2.60887 -0.00195 0.00000 -0.00761 -0.00669 2.60218 R5 2.05917 -0.00014 0.00000 -0.00120 -0.00120 2.05796 R6 4.52160 -0.00009 0.00000 -0.03774 -0.03881 4.48279 R7 2.05421 -0.00032 0.00000 -0.00189 -0.00189 2.05232 R8 2.08778 -0.01477 0.00000 -0.08569 -0.08569 2.00209 R9 4.02472 0.00304 0.00000 0.15347 0.15329 4.17801 R10 2.05508 0.00058 0.00000 -0.00040 -0.00040 2.05468 R11 2.05239 -0.00073 0.00000 -0.00745 -0.00745 2.04494 R12 2.59311 0.01472 0.00000 0.10132 0.09942 2.69253 R13 2.04999 0.00054 0.00000 0.00182 0.00182 2.05181 R14 2.04481 0.00093 0.00000 0.00474 0.00474 2.04955 R15 2.05527 0.00034 0.00000 -0.00178 -0.00178 2.05349 R16 2.04916 0.00065 0.00000 -0.00187 -0.00187 2.04728 A1 2.11702 0.00239 0.00000 0.02348 0.02096 2.13798 A2 2.04058 0.00005 0.00000 0.00674 0.00692 2.04751 A3 2.06804 -0.00177 0.00000 -0.00668 -0.00708 2.06096 A4 2.14201 0.00123 0.00000 0.00160 -0.00039 2.14162 A5 2.05046 0.00004 0.00000 0.00163 0.00216 2.05261 A6 2.06434 -0.00106 0.00000 0.00347 0.00447 2.06881 A7 1.73952 -0.00011 0.00000 0.05275 0.05065 1.79017 A8 2.09818 0.00054 0.00000 0.00542 0.00527 2.10345 A9 2.13460 -0.00105 0.00000 -0.01063 -0.01276 2.12184 A10 1.81560 0.00102 0.00000 0.00689 0.00782 1.82342 A11 1.39926 0.00139 0.00000 0.00699 0.00724 1.40650 A12 2.01480 -0.00019 0.00000 -0.01571 -0.01629 1.99851 A13 1.83591 -0.00100 0.00000 -0.04729 -0.05097 1.78494 A14 2.06209 0.00067 0.00000 0.01252 0.01364 2.07574 A15 2.10790 -0.00059 0.00000 0.01518 0.01203 2.11993 A16 1.77649 0.00106 0.00000 0.02557 0.02703 1.80352 A17 1.56354 0.00005 0.00000 -0.04848 -0.04669 1.51684 A18 1.98760 -0.00015 0.00000 0.00991 0.00943 1.99703 A19 1.85716 -0.00001 0.00000 0.01435 0.00536 1.86252 A20 1.48680 0.00187 0.00000 0.03171 0.03431 1.52111 A21 1.56068 0.00043 0.00000 0.01963 0.02482 1.58550 A22 2.08298 0.00115 0.00000 0.00975 0.00994 2.09292 A23 2.15640 -0.00180 0.00000 -0.03589 -0.03670 2.11970 A24 2.01881 0.00015 0.00000 0.01152 0.01043 2.02924 A25 1.95965 -0.00145 0.00000 -0.03897 -0.04673 1.91292 A26 1.60485 -0.00030 0.00000 0.00038 0.00441 1.60926 A27 1.62076 0.00189 0.00000 0.00494 0.00616 1.62692 A28 2.04117 0.00189 0.00000 0.02373 0.02494 2.06611 A29 2.11872 -0.00204 0.00000 -0.02847 -0.02896 2.08976 A30 1.98685 0.00016 0.00000 0.02740 0.02683 2.01368 D1 -0.05844 0.00036 0.00000 -0.00815 -0.00927 -0.06771 D2 2.83386 0.00120 0.00000 0.02347 0.02233 2.85619 D3 -2.83662 -0.00128 0.00000 -0.07809 -0.07900 -2.91562 D4 0.05567 -0.00044 0.00000 -0.04647 -0.04740 0.00827 D5 -1.01763 -0.00021 0.00000 -0.00982 -0.00957 -1.02720 D6 -2.98395 -0.00118 0.00000 -0.01540 -0.01454 -2.99850 D7 0.70670 -0.00101 0.00000 -0.09390 -0.09467 0.61203 D8 1.75503 0.00184 0.00000 0.06401 0.06355 1.81858 D9 -0.21130 0.00087 0.00000 0.05843 0.05857 -0.15273 D10 -2.80383 0.00104 0.00000 -0.02007 -0.02155 -2.82538 D11 0.98869 0.00028 0.00000 -0.00590 -0.00780 0.98089 D12 2.95331 0.00170 0.00000 0.04191 0.04143 2.99474 D13 -0.48478 -0.00118 0.00000 -0.04568 -0.04541 -0.53019 D14 -1.90173 -0.00071 0.00000 -0.03751 -0.03935 -1.94108 D15 0.06289 0.00070 0.00000 0.01030 0.00988 0.07277 D16 2.90798 -0.00218 0.00000 -0.07729 -0.07696 2.83102 D17 -0.83642 0.00167 0.00000 0.18179 0.18365 -0.65278 D18 -2.91691 -0.00007 0.00000 0.16143 0.16228 -2.75462 D19 1.34479 -0.00008 0.00000 0.15343 0.15468 1.49948 D20 -3.01223 0.00073 0.00000 0.15098 0.15151 -2.86072 D21 1.19047 -0.00101 0.00000 0.13062 0.13015 1.32062 D22 -0.83101 -0.00102 0.00000 0.12262 0.12255 -0.70846 D23 1.28200 0.00074 0.00000 0.16639 0.16747 1.44947 D24 -0.79848 -0.00101 0.00000 0.14603 0.14611 -0.65237 D25 -2.81996 -0.00102 0.00000 0.13803 0.13851 -2.68146 D26 0.88598 -0.00115 0.00000 0.17063 0.16988 1.05585 D27 2.98503 0.00041 0.00000 0.18644 0.18686 -3.11129 D28 -1.30864 0.00066 0.00000 0.21425 0.21452 -1.09412 D29 3.04636 -0.00034 0.00000 0.17615 0.17507 -3.06176 D30 -1.13777 0.00123 0.00000 0.19196 0.19205 -0.94572 D31 0.85175 0.00148 0.00000 0.21977 0.21971 1.07146 D32 -1.24132 -0.00039 0.00000 0.17758 0.17579 -1.06553 D33 0.85773 0.00118 0.00000 0.19339 0.19278 1.05051 D34 2.84725 0.00143 0.00000 0.22120 0.22044 3.06769 D35 -0.02127 -0.00048 0.00000 -0.20529 -0.20412 -0.22539 D36 -1.84433 -0.00025 0.00000 -0.19434 -0.19298 -2.03731 D37 1.86815 -0.00039 0.00000 -0.24704 -0.24729 1.62086 D38 1.61479 0.00213 0.00000 -0.15583 -0.15619 1.45860 D39 -0.20826 0.00237 0.00000 -0.14488 -0.14505 -0.35331 D40 -2.77897 0.00223 0.00000 -0.19758 -0.19936 -2.97833 D41 -1.77573 -0.00026 0.00000 -0.22556 -0.22351 -1.99923 D42 2.68440 -0.00003 0.00000 -0.21461 -0.21236 2.47204 D43 0.11369 -0.00017 0.00000 -0.26730 -0.26667 -0.15298 Item Value Threshold Converged? Maximum Force 0.014766 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.374949 0.001800 NO RMS Displacement 0.109163 0.001200 NO Predicted change in Energy=-4.142680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344413 -0.382419 0.698851 2 6 0 -1.357061 -0.442448 -0.705799 3 6 0 -0.533628 0.333073 -1.491100 4 6 0 -0.445832 0.406327 1.403352 5 6 0 1.625609 -0.222804 -0.681173 6 1 0 -0.473604 0.163985 -2.562219 7 6 0 1.504645 -0.386780 0.729007 8 1 0 1.963392 0.725029 -1.089110 9 1 0 1.673458 -1.076735 -1.348121 10 1 0 -0.395823 0.308603 2.485087 11 1 0 2.052179 0.292470 1.376818 12 1 0 1.315996 -1.370703 1.141331 13 1 0 -1.864458 -1.173610 1.237706 14 1 0 -1.891263 -1.269747 -1.170758 15 1 0 -0.119953 1.366493 1.025328 16 1 0 -0.213014 1.293468 -1.179159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405989 0.000000 3 C 2.442373 1.377016 0.000000 4 C 1.387764 2.449342 2.896710 0.000000 5 C 3.278867 2.990848 2.372190 3.005315 0.000000 6 H 3.419275 2.143491 1.086043 3.973066 2.845108 7 C 2.849220 3.201738 3.098649 2.210908 1.424826 8 H 3.919798 3.540528 2.559363 3.481134 1.085771 9 H 3.712103 3.162110 2.622829 3.776435 1.084577 10 H 2.137282 3.416111 3.978650 1.087291 3.793914 11 H 3.528732 4.062058 3.861736 2.500745 2.163977 12 H 2.872328 3.379169 3.640558 2.516054 2.176018 13 H 1.089401 2.137583 3.389334 2.129822 4.094716 14 H 2.140521 1.089028 2.124811 3.394781 3.701915 15 H 2.159764 2.792759 2.751635 1.082136 2.912902 16 H 2.759635 2.132210 1.059462 2.740545 2.434667 6 7 8 9 10 6 H 0.000000 7 C 3.879302 0.000000 8 H 2.902374 2.179936 0.000000 9 H 2.761032 2.195222 1.843232 0.000000 10 H 5.049977 2.679394 4.302812 4.571058 0.000000 11 H 4.681037 1.086662 2.505154 3.073019 2.687235 12 H 4.390242 1.083376 3.128272 2.532108 2.748831 13 H 4.261815 3.496960 4.865320 4.383233 2.431009 14 H 2.449798 3.990104 4.340987 3.574346 4.253555 15 H 3.800209 2.408545 3.036881 3.849538 1.823769 16 H 1.804576 3.068336 2.251216 3.034005 3.798694 11 12 13 14 15 11 H 0.000000 12 H 1.834002 0.000000 13 H 4.184351 3.188012 0.000000 14 H 4.947868 3.955055 2.410530 0.000000 15 H 2.448515 3.093161 3.088774 3.861358 0.000000 16 H 3.558949 3.849721 3.828182 3.063766 2.207658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248788 0.830996 -0.245340 2 6 0 1.395714 -0.565488 -0.316406 3 6 0 0.636815 -1.432786 0.437277 4 6 0 0.273510 1.439485 0.532133 5 6 0 -1.579276 -0.825616 -0.152277 6 1 0 0.681707 -2.503072 0.258497 7 6 0 -1.589747 0.591216 -0.302631 8 1 0 -1.893666 -1.272951 0.785778 9 1 0 -1.548409 -1.485725 -1.012284 10 1 0 0.122846 2.512523 0.442187 11 1 0 -2.208288 1.177590 0.371465 12 1 0 -1.423567 1.029145 -1.279518 13 1 0 1.729378 1.424386 -1.022332 14 1 0 1.986275 -0.969657 -1.137300 15 1 0 -0.032089 1.022934 1.482981 16 1 0 0.270990 -1.162010 1.393996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2983435 3.4187774 2.2259415 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0211670117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998563 0.004071 -0.001115 0.053417 Ang= 6.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539489974 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001935713 -0.002089542 0.000755758 2 6 -0.001834046 -0.000912933 0.000668701 3 6 -0.000007539 -0.014660842 -0.006395039 4 6 0.001203337 -0.002832786 -0.000328503 5 6 -0.009159795 -0.001970093 0.029071818 6 1 -0.000809030 -0.000488619 -0.000761885 7 6 0.002753287 0.005269621 -0.030998687 8 1 0.007101621 -0.002304777 0.001362158 9 1 -0.003971502 0.000543625 0.000548575 10 1 0.000095329 0.001023297 0.000366203 11 1 -0.004134568 0.001897808 0.001272258 12 1 0.004422880 -0.002195400 -0.001163437 13 1 -0.000718114 0.000868315 0.000323769 14 1 -0.000435936 0.000112497 -0.000072445 15 1 -0.000777794 0.001624560 -0.001010919 16 1 0.004336156 0.016115267 0.006361674 ------------------------------------------------------------------- Cartesian Forces: Max 0.030998687 RMS 0.007440704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030267667 RMS 0.003944147 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03557 -0.00101 0.01031 0.01265 0.01825 Eigenvalues --- 0.02183 0.02460 0.02895 0.03191 0.03461 Eigenvalues --- 0.04111 0.04405 0.04486 0.04940 0.05806 Eigenvalues --- 0.05999 0.06528 0.06715 0.07143 0.08498 Eigenvalues --- 0.09571 0.09735 0.10137 0.11148 0.11381 Eigenvalues --- 0.15422 0.19411 0.19876 0.20580 0.30070 Eigenvalues --- 0.33062 0.33388 0.33954 0.34191 0.34365 Eigenvalues --- 0.34524 0.36822 0.36858 0.38161 0.41071 Eigenvalues --- 0.45292 0.48234 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D16 D40 1 0.59658 0.50145 0.20819 0.20037 -0.19844 D13 D10 D7 D41 A11 1 0.18256 -0.18244 -0.15115 0.12982 -0.12855 RFO step: Lambda0=2.614485789D-05 Lambda=-7.60628053D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.09039709 RMS(Int)= 0.00719490 Iteration 2 RMS(Cart)= 0.00665661 RMS(Int)= 0.00167563 Iteration 3 RMS(Cart)= 0.00005111 RMS(Int)= 0.00167496 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00167496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65693 -0.00101 0.00000 0.01748 0.01888 2.67582 R2 2.62249 -0.00084 0.00000 -0.00481 -0.00344 2.61905 R3 2.05867 -0.00013 0.00000 -0.00084 -0.00084 2.05783 R4 2.60218 0.00130 0.00000 0.00211 0.00214 2.60432 R5 2.05796 0.00016 0.00000 0.00018 0.00018 2.05814 R6 4.48279 -0.00148 0.00000 0.00820 0.00869 4.49148 R7 2.05232 0.00079 0.00000 0.00067 0.00067 2.05300 R8 2.00209 0.01779 0.00000 0.03006 0.03006 2.03215 R9 4.17801 -0.00089 0.00000 0.07687 0.07511 4.25312 R10 2.05468 0.00027 0.00000 -0.00030 -0.00030 2.05438 R11 2.04494 0.00156 0.00000 -0.00012 -0.00012 2.04482 R12 2.69253 -0.03027 0.00000 -0.20140 -0.20226 2.49027 R13 2.05181 -0.00032 0.00000 0.00199 0.00199 2.05380 R14 2.04955 -0.00094 0.00000 0.00047 0.00047 2.05003 R15 2.05349 -0.00014 0.00000 -0.00030 -0.00030 2.05320 R16 2.04728 0.00079 0.00000 0.00278 0.00278 2.05006 A1 2.13798 -0.00124 0.00000 -0.00830 -0.00915 2.12883 A2 2.04751 0.00067 0.00000 0.01655 0.01537 2.06288 A3 2.06096 0.00054 0.00000 0.01036 0.01008 2.07104 A4 2.14162 -0.00194 0.00000 -0.00113 -0.00264 2.13897 A5 2.05261 0.00077 0.00000 0.00221 0.00327 2.05588 A6 2.06881 0.00098 0.00000 0.00104 0.00132 2.07013 A7 1.79017 -0.00194 0.00000 0.00283 -0.00037 1.78980 A8 2.10345 -0.00054 0.00000 -0.00639 -0.00505 2.09840 A9 2.12184 -0.00017 0.00000 -0.01186 -0.01305 2.10879 A10 1.82342 0.00205 0.00000 0.01330 0.01366 1.83708 A11 1.40650 0.00029 0.00000 0.02193 0.02412 1.43062 A12 1.99851 0.00067 0.00000 0.00462 0.00396 2.00247 A13 1.78494 -0.00084 0.00000 -0.04177 -0.04299 1.74195 A14 2.07574 -0.00046 0.00000 0.03742 0.03791 2.11365 A15 2.11993 0.00034 0.00000 -0.01942 -0.02124 2.09869 A16 1.80352 0.00134 0.00000 0.04414 0.04608 1.84960 A17 1.51684 0.00010 0.00000 -0.03758 -0.03976 1.47708 A18 1.99703 -0.00009 0.00000 -0.00411 -0.00343 1.99360 A19 1.86252 0.00335 0.00000 0.04035 0.03374 1.89626 A20 1.52111 0.00125 0.00000 0.08641 0.08440 1.60551 A21 1.58550 -0.00227 0.00000 -0.06698 -0.06355 1.52194 A22 2.09292 -0.00151 0.00000 0.03898 0.03600 2.12892 A23 2.11970 0.00040 0.00000 -0.00381 -0.00392 2.11578 A24 2.02924 0.00039 0.00000 -0.05567 -0.05439 1.97485 A25 1.91292 0.00232 0.00000 -0.02931 -0.03474 1.87818 A26 1.60926 -0.00215 0.00000 -0.05736 -0.05236 1.55690 A27 1.62692 0.00042 0.00000 0.01496 0.01673 1.64364 A28 2.06611 0.00022 0.00000 0.06429 0.06316 2.12927 A29 2.08976 -0.00079 0.00000 -0.00566 -0.00571 2.08405 A30 2.01368 0.00023 0.00000 -0.02558 -0.02654 1.98714 D1 -0.06771 0.00070 0.00000 0.00300 0.00552 -0.06218 D2 2.85619 -0.00011 0.00000 0.01447 0.01633 2.87251 D3 -2.91562 0.00071 0.00000 -0.07152 -0.06935 -2.98497 D4 0.00827 -0.00010 0.00000 -0.06005 -0.05854 -0.05027 D5 -1.02720 0.00123 0.00000 -0.01328 -0.01121 -1.03840 D6 -2.99850 0.00038 0.00000 -0.05650 -0.05570 -3.05420 D7 0.61203 0.00091 0.00000 -0.08969 -0.08878 0.52325 D8 1.81858 0.00123 0.00000 0.06274 0.06482 1.88340 D9 -0.15273 0.00038 0.00000 0.01952 0.02033 -0.13240 D10 -2.82538 0.00092 0.00000 -0.01367 -0.01275 -2.83814 D11 0.98089 -0.00169 0.00000 -0.04803 -0.04695 0.93395 D12 2.99474 -0.00084 0.00000 -0.03230 -0.03249 2.96225 D13 -0.53019 -0.00084 0.00000 -0.07359 -0.07277 -0.60297 D14 -1.94108 -0.00084 0.00000 -0.05973 -0.05806 -1.99914 D15 0.07277 0.00001 0.00000 -0.04400 -0.04360 0.02917 D16 2.83102 0.00001 0.00000 -0.08529 -0.08389 2.74713 D17 -0.65278 -0.00108 0.00000 0.15850 0.16085 -0.49193 D18 -2.75462 -0.00028 0.00000 0.08518 0.08418 -2.67044 D19 1.49948 -0.00077 0.00000 0.13840 0.13950 1.63898 D20 -2.86072 -0.00047 0.00000 0.15814 0.16031 -2.70041 D21 1.32062 0.00032 0.00000 0.08482 0.08364 1.40426 D22 -0.70846 -0.00017 0.00000 0.13803 0.13895 -0.56951 D23 1.44947 -0.00108 0.00000 0.14969 0.15155 1.60102 D24 -0.65237 -0.00029 0.00000 0.07637 0.07488 -0.57749 D25 -2.68146 -0.00078 0.00000 0.12959 0.13020 -2.55126 D26 1.05585 0.00123 0.00000 0.15888 0.15826 1.21412 D27 -3.11129 0.00113 0.00000 0.19628 0.19729 -2.91400 D28 -1.09412 0.00121 0.00000 0.16700 0.16736 -0.92676 D29 -3.06176 0.00092 0.00000 0.20104 0.20047 -2.86129 D30 -0.94572 0.00082 0.00000 0.23843 0.23950 -0.70622 D31 1.07146 0.00090 0.00000 0.20916 0.20957 1.28102 D32 -1.06553 0.00092 0.00000 0.19007 0.18848 -0.87704 D33 1.05051 0.00082 0.00000 0.22747 0.22751 1.27803 D34 3.06769 0.00090 0.00000 0.19819 0.19758 -3.01791 D35 -0.22539 0.00018 0.00000 -0.17010 -0.16957 -0.39496 D36 -2.03731 0.00125 0.00000 -0.11213 -0.11061 -2.14792 D37 1.62086 0.00190 0.00000 -0.17449 -0.17518 1.44568 D38 1.45860 0.00319 0.00000 -0.02640 -0.02608 1.43252 D39 -0.35331 0.00427 0.00000 0.03157 0.03288 -0.32043 D40 -2.97833 0.00492 0.00000 -0.03078 -0.03169 -3.01003 D41 -1.99923 0.00054 0.00000 -0.11246 -0.11134 -2.11057 D42 2.47204 0.00162 0.00000 -0.05449 -0.05238 2.41966 D43 -0.15298 0.00227 0.00000 -0.11685 -0.11695 -0.26993 Item Value Threshold Converged? Maximum Force 0.030268 0.000450 NO RMS Force 0.003944 0.000300 NO Maximum Displacement 0.344160 0.001800 NO RMS Displacement 0.092348 0.001200 NO Predicted change in Energy=-5.379084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329232 -0.383113 0.725130 2 6 0 -1.350877 -0.477949 -0.687506 3 6 0 -0.538486 0.288643 -1.494750 4 6 0 -0.434413 0.438843 1.391858 5 6 0 1.624961 -0.145785 -0.611631 6 1 0 -0.462356 0.072917 -2.556790 7 6 0 1.506650 -0.440276 0.667377 8 1 0 1.997379 0.818147 -0.948268 9 1 0 1.716688 -0.924066 -1.361775 10 1 0 -0.375251 0.440847 2.477376 11 1 0 2.030070 0.119171 1.437795 12 1 0 1.248566 -1.452757 0.959209 13 1 0 -1.888086 -1.120854 1.298932 14 1 0 -1.887775 -1.314746 -1.132141 15 1 0 -0.078823 1.348540 0.926147 16 1 0 -0.282787 1.296637 -1.220922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415981 0.000000 3 C 2.450389 1.378145 0.000000 4 C 1.385943 2.450340 2.892386 0.000000 5 C 3.251233 2.995280 2.376790 2.932026 0.000000 6 H 3.424973 2.141762 1.086399 3.965666 2.861533 7 C 2.837046 3.162686 3.064098 2.250655 1.317795 8 H 3.912753 3.599817 2.647571 3.396126 1.086823 9 H 3.731679 3.172320 2.564011 3.750633 1.084828 10 H 2.158554 3.436933 3.978392 1.087131 3.726520 11 H 3.470604 4.037853 3.902054 2.485553 2.105816 12 H 2.800710 3.227852 3.499707 2.568609 2.077833 13 H 1.088957 2.155889 3.407750 2.134116 4.116128 14 H 2.151596 1.089123 2.126716 3.399692 3.738544 15 H 2.145357 2.749193 2.682427 1.082072 2.738731 16 H 2.775559 2.138809 1.075368 2.754164 2.468059 6 7 8 9 10 6 H 0.000000 7 C 3.812559 0.000000 8 H 3.031998 2.105885 0.000000 9 H 2.677736 2.096575 1.812480 0.000000 10 H 5.048345 2.755725 4.184109 4.580204 0.000000 11 H 4.708614 1.086505 2.486551 3.004021 2.640032 12 H 4.197284 1.084846 3.058790 2.426030 2.920162 13 H 4.280699 3.519414 4.889424 4.484694 2.473117 14 H 2.446845 3.940188 4.435929 3.632838 4.289342 15 H 3.728963 2.404277 2.846992 3.690960 1.821562 16 H 1.820517 3.128038 2.345730 2.991531 3.797148 11 12 13 14 15 11 H 0.000000 12 H 1.819546 0.000000 13 H 4.112041 3.172405 0.000000 14 H 4.900020 3.772191 2.438793 0.000000 15 H 2.494106 3.100052 3.083879 3.821250 0.000000 16 H 3.715442 3.828470 3.843294 3.066462 2.157359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250869 0.830541 -0.234739 2 6 0 1.386744 -0.575681 -0.330028 3 6 0 0.618634 -1.446889 0.411786 4 6 0 0.282623 1.422026 0.561177 5 6 0 -1.594207 -0.735881 -0.085140 6 1 0 0.632922 -2.510949 0.193073 7 6 0 -1.568723 0.549384 -0.375016 8 1 0 -1.966817 -1.103849 0.867197 9 1 0 -1.603692 -1.488500 -0.866374 10 1 0 0.137898 2.499481 0.562314 11 1 0 -2.167425 1.274357 0.169469 12 1 0 -1.305089 0.863818 -1.379267 13 1 0 1.783934 1.448941 -0.955330 14 1 0 1.981235 -0.973962 -1.151090 15 1 0 -0.061447 0.926884 1.459693 16 1 0 0.312841 -1.197225 1.412074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802920 3.4196043 2.2592199 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5078709717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.001578 0.002528 0.006796 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536260898 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002160424 0.005193788 0.003287037 2 6 0.001881220 0.001465022 -0.000315997 3 6 -0.007904357 -0.005492652 -0.001578872 4 6 -0.009175552 -0.001285677 -0.002698967 5 6 0.012496076 0.012079658 -0.065398699 6 1 -0.000893990 0.000236609 -0.000625061 7 6 0.000376576 -0.017305090 0.060666904 8 1 0.003956742 0.000814495 0.002111433 9 1 -0.007246408 -0.000483001 -0.001441993 10 1 -0.000774064 -0.001785962 0.000112518 11 1 -0.005499361 0.004743566 0.001416645 12 1 0.003469664 -0.002156890 0.001130644 13 1 0.000800312 -0.000672756 -0.000407243 14 1 0.001078101 -0.001144861 0.000556720 15 1 0.000603742 0.001097289 0.000270950 16 1 0.004670873 0.004696463 0.002913981 ------------------------------------------------------------------- Cartesian Forces: Max 0.065398699 RMS 0.013698434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063017248 RMS 0.007063232 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03601 -0.01783 0.01027 0.01264 0.01786 Eigenvalues --- 0.02185 0.02612 0.02858 0.03193 0.03450 Eigenvalues --- 0.04114 0.04426 0.04789 0.04942 0.05793 Eigenvalues --- 0.06022 0.06538 0.06740 0.07133 0.08518 Eigenvalues --- 0.09516 0.09792 0.10171 0.11301 0.11493 Eigenvalues --- 0.15161 0.19455 0.19777 0.24681 0.31125 Eigenvalues --- 0.33062 0.33389 0.33954 0.34219 0.34366 Eigenvalues --- 0.34529 0.36832 0.36856 0.38516 0.41214 Eigenvalues --- 0.45204 0.48193 Eigenvectors required to have negative eigenvalues: R6 R9 D40 D42 D16 1 0.59000 0.50241 -0.20451 0.20332 0.18963 D10 D13 D7 A11 A17 1 -0.18564 0.17563 -0.16501 -0.12488 -0.11483 RFO step: Lambda0=2.414826736D-04 Lambda=-2.57147223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.05699645 RMS(Int)= 0.00391907 Iteration 2 RMS(Cart)= 0.00371286 RMS(Int)= 0.00067254 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00067234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67582 0.00238 0.00000 -0.01782 -0.01760 2.65821 R2 2.61905 -0.00560 0.00000 -0.00247 -0.00267 2.61639 R3 2.05783 -0.00017 0.00000 -0.00064 -0.00064 2.05719 R4 2.60432 0.00029 0.00000 0.01084 0.01127 2.61559 R5 2.05814 0.00012 0.00000 0.00078 0.00078 2.05893 R6 4.49148 0.00143 0.00000 -0.07771 -0.07782 4.41366 R7 2.05300 0.00050 0.00000 0.00182 0.00182 2.05482 R8 2.03215 0.00626 0.00000 0.05580 0.05580 2.08796 R9 4.25312 0.00424 0.00000 -0.04282 -0.04275 4.21037 R10 2.05438 0.00007 0.00000 0.00071 0.00071 2.05509 R11 2.04482 0.00101 0.00000 0.00330 0.00330 2.04812 R12 2.49027 0.06302 0.00000 0.23263 0.23225 2.72252 R13 2.05380 0.00142 0.00000 0.00197 0.00197 2.05577 R14 2.05003 0.00073 0.00000 -0.00004 -0.00004 2.04999 R15 2.05320 0.00080 0.00000 -0.00029 -0.00029 2.05291 R16 2.05006 0.00150 0.00000 0.00278 0.00278 2.05285 A1 2.12883 0.00276 0.00000 -0.01109 -0.01201 2.11682 A2 2.06288 -0.00128 0.00000 0.00398 0.00424 2.06712 A3 2.07104 -0.00122 0.00000 0.01331 0.01339 2.08444 A4 2.13897 0.00404 0.00000 0.01129 0.01130 2.15028 A5 2.05588 -0.00198 0.00000 -0.00293 -0.00318 2.05270 A6 2.07013 -0.00168 0.00000 -0.00600 -0.00588 2.06425 A7 1.78980 0.00357 0.00000 0.02252 0.02276 1.81256 A8 2.09840 0.00024 0.00000 -0.02198 -0.02225 2.07615 A9 2.10879 -0.00050 0.00000 0.00119 0.00095 2.10974 A10 1.83708 -0.00240 0.00000 -0.00573 -0.00486 1.83222 A11 1.43062 -0.00177 0.00000 0.01326 0.01232 1.44293 A12 2.00247 0.00035 0.00000 0.01001 0.01004 2.01252 A13 1.74195 0.00090 0.00000 -0.01690 -0.01949 1.72246 A14 2.11365 0.00022 0.00000 0.01628 0.01693 2.13057 A15 2.09869 -0.00062 0.00000 -0.01662 -0.01677 2.08192 A16 1.84960 -0.00228 0.00000 0.01584 0.01693 1.86653 A17 1.47708 0.00177 0.00000 0.00159 0.00225 1.47934 A18 1.99360 0.00024 0.00000 -0.00115 -0.00134 1.99226 A19 1.89626 -0.00800 0.00000 -0.03655 -0.03865 1.85761 A20 1.60551 0.00428 0.00000 0.09682 0.09771 1.70322 A21 1.52194 0.00162 0.00000 -0.00478 -0.00436 1.51759 A22 2.12892 0.00007 0.00000 -0.03019 -0.02983 2.09909 A23 2.11578 0.00029 0.00000 -0.01665 -0.01715 2.09863 A24 1.97485 0.00073 0.00000 0.02982 0.02862 2.00347 A25 1.87818 -0.00376 0.00000 -0.04161 -0.04363 1.83455 A26 1.55690 -0.00017 0.00000 -0.02345 -0.02239 1.53451 A27 1.64364 0.00178 0.00000 0.05645 0.05673 1.70038 A28 2.12927 0.00227 0.00000 0.00889 0.00805 2.13732 A29 2.08405 -0.00090 0.00000 -0.02507 -0.02429 2.05976 A30 1.98714 -0.00034 0.00000 0.02341 0.02353 2.01066 D1 -0.06218 -0.00047 0.00000 -0.00719 -0.00832 -0.07050 D2 2.87251 0.00141 0.00000 0.00528 0.00399 2.87650 D3 -2.98497 -0.00168 0.00000 -0.04163 -0.04197 -3.02693 D4 -0.05027 0.00020 0.00000 -0.02916 -0.02967 -0.07994 D5 -1.03840 -0.00380 0.00000 -0.03083 -0.03052 -1.06893 D6 -3.05420 -0.00170 0.00000 -0.04594 -0.04524 -3.09944 D7 0.52325 -0.00131 0.00000 -0.04158 -0.04160 0.48165 D8 1.88340 -0.00259 0.00000 0.00262 0.00231 1.88571 D9 -0.13240 -0.00048 0.00000 -0.01249 -0.01241 -0.14481 D10 -2.83814 -0.00010 0.00000 -0.00813 -0.00876 -2.84690 D11 0.93395 0.00331 0.00000 0.00541 0.00403 0.93797 D12 2.96225 0.00309 0.00000 0.00345 0.00285 2.96510 D13 -0.60297 0.00340 0.00000 -0.02378 -0.02429 -0.62726 D14 -1.99914 0.00143 0.00000 -0.00752 -0.00867 -2.00781 D15 0.02917 0.00121 0.00000 -0.00949 -0.00985 0.01932 D16 2.74713 0.00152 0.00000 -0.03671 -0.03699 2.71014 D17 -0.49193 0.00150 0.00000 0.08465 0.08411 -0.40782 D18 -2.67044 0.00178 0.00000 0.08558 0.08598 -2.58446 D19 1.63898 0.00118 0.00000 0.05951 0.05936 1.69833 D20 -2.70041 0.00058 0.00000 0.10113 0.10044 -2.59997 D21 1.40426 0.00085 0.00000 0.10206 0.10232 1.50658 D22 -0.56951 0.00025 0.00000 0.07599 0.07569 -0.49381 D23 1.60102 0.00055 0.00000 0.08742 0.08700 1.68802 D24 -0.57749 0.00083 0.00000 0.08835 0.08887 -0.48862 D25 -2.55126 0.00023 0.00000 0.06228 0.06225 -2.48901 D26 1.21412 -0.00226 0.00000 0.09549 0.09485 1.30896 D27 -2.91400 -0.00063 0.00000 0.08822 0.08874 -2.82526 D28 -0.92676 -0.00095 0.00000 0.11093 0.11122 -0.81554 D29 -2.86129 -0.00256 0.00000 0.11237 0.11153 -2.74976 D30 -0.70622 -0.00093 0.00000 0.10510 0.10543 -0.60080 D31 1.28102 -0.00125 0.00000 0.12781 0.12791 1.40893 D32 -0.87704 -0.00188 0.00000 0.11197 0.11125 -0.76580 D33 1.27803 -0.00025 0.00000 0.10470 0.10514 1.38317 D34 -3.01791 -0.00056 0.00000 0.12741 0.12762 -2.89029 D35 -0.39496 0.00131 0.00000 -0.09262 -0.09187 -0.48683 D36 -2.14792 0.00314 0.00000 -0.03814 -0.03730 -2.18521 D37 1.44568 0.00056 0.00000 -0.06242 -0.06195 1.38372 D38 1.43252 0.00098 0.00000 -0.01046 -0.01064 1.42189 D39 -0.32043 0.00281 0.00000 0.04402 0.04394 -0.27649 D40 -3.01003 0.00023 0.00000 0.01974 0.01928 -2.99074 D41 -2.11057 0.00446 0.00000 -0.05532 -0.05504 -2.16561 D42 2.41966 0.00629 0.00000 -0.00084 -0.00046 2.41920 D43 -0.26993 0.00372 0.00000 -0.02512 -0.02512 -0.29505 Item Value Threshold Converged? Maximum Force 0.063017 0.000450 NO RMS Force 0.007063 0.000300 NO Maximum Displacement 0.181697 0.001800 NO RMS Displacement 0.058978 0.001200 NO Predicted change in Energy=-1.408609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315641 -0.385509 0.741769 2 6 0 -1.331422 -0.497405 -0.660351 3 6 0 -0.530222 0.266976 -1.490750 4 6 0 -0.422820 0.453966 1.386037 5 6 0 1.626754 -0.087612 -0.668078 6 1 0 -0.473464 0.013594 -2.546655 7 6 0 1.477368 -0.490667 0.706999 8 1 0 2.035904 0.890566 -0.911426 9 1 0 1.738709 -0.834123 -1.447177 10 1 0 -0.373348 0.521609 2.470310 11 1 0 1.978068 0.023021 1.522833 12 1 0 1.201720 -1.521748 0.909433 13 1 0 -1.896392 -1.097827 1.325227 14 1 0 -1.865865 -1.342292 -1.093511 15 1 0 -0.054390 1.332781 0.869694 16 1 0 -0.298731 1.318871 -1.244315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406666 0.000000 3 C 2.454946 1.384111 0.000000 4 C 1.384532 2.432770 2.884858 0.000000 5 C 3.276293 2.986435 2.335609 2.951855 0.000000 6 H 3.417935 2.134328 1.087363 3.957595 2.819612 7 C 2.795203 3.123938 3.071570 2.228034 1.440697 8 H 3.948958 3.650806 2.703606 3.393269 1.087867 9 H 3.784414 3.187189 2.522373 3.789259 1.084808 10 H 2.167633 3.428896 3.972335 1.087507 3.771079 11 H 3.409614 3.998731 3.928449 2.443090 2.221655 12 H 2.766994 3.151239 3.458329 2.601870 2.173923 13 H 1.088619 2.149935 3.414504 2.140835 4.172093 14 H 2.141596 1.089537 2.128729 3.384831 3.735452 15 H 2.135332 2.705814 2.633259 1.083821 2.684866 16 H 2.807765 2.169406 1.104898 2.771680 2.453108 6 7 8 9 10 6 H 0.000000 7 C 3.827047 0.000000 8 H 3.120894 2.199788 0.000000 9 H 2.611740 2.196984 1.830275 0.000000 10 H 5.043614 2.749385 4.168544 4.652472 0.000000 11 H 4.750876 1.086351 2.584878 3.100475 2.583691 12 H 4.136189 1.086319 3.135386 2.512925 3.015375 13 H 4.272172 3.483260 4.941586 4.579271 2.500690 14 H 2.426692 3.891569 4.499179 3.657358 4.289820 15 H 3.686098 2.386988 2.781594 3.643977 1.822555 16 H 1.852125 3.199465 2.396827 2.971144 3.799952 11 12 13 14 15 11 H 0.000000 12 H 1.834471 0.000000 13 H 4.038166 3.154504 0.000000 14 H 4.846148 3.667979 2.431253 0.000000 15 H 2.504585 3.118930 3.083560 3.780428 0.000000 16 H 3.810531 3.867699 3.872402 3.091996 2.128128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288716 0.770081 -0.219461 2 6 0 1.336712 -0.630661 -0.339161 3 6 0 0.523576 -1.481864 0.388868 4 6 0 0.351777 1.390910 0.589022 5 6 0 -1.634231 -0.699417 -0.043241 6 1 0 0.497609 -2.536930 0.127103 7 6 0 -1.496978 0.681050 -0.431929 8 1 0 -2.075561 -0.957435 0.917023 9 1 0 -1.701999 -1.475462 -0.798205 10 1 0 0.278151 2.473512 0.661283 11 1 0 -2.033121 1.483348 0.067098 12 1 0 -1.186187 0.895895 -1.450428 13 1 0 1.884541 1.369702 -0.905421 14 1 0 1.911606 -1.047446 -1.165525 15 1 0 -0.039630 0.861434 1.449908 16 1 0 0.247156 -1.247210 1.432578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2975243 3.4573762 2.2705775 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3643435359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 -0.003457 0.003135 0.028247 Ang= -3.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535905974 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005461062 0.001642374 -0.002861492 2 6 -0.002761872 -0.001102017 0.001917544 3 6 0.006958774 0.011396137 0.004903064 4 6 0.007390136 -0.000120687 -0.003468606 5 6 -0.005948832 -0.014028580 0.034991027 6 1 0.000139572 0.002431300 -0.000144212 7 6 0.000014889 0.014101175 -0.036267617 8 1 0.001261635 -0.000724821 0.002256217 9 1 -0.002546856 -0.000696750 0.001695732 10 1 -0.000983504 -0.002794458 -0.000098508 11 1 0.000214588 0.002258181 -0.002812262 12 1 0.003238307 0.000184437 0.000338272 13 1 0.001202137 -0.000800417 0.000086539 14 1 0.000878562 -0.000664422 0.000168423 15 1 -0.001535720 0.001726836 0.002457598 16 1 -0.002060753 -0.012808286 -0.003161719 ------------------------------------------------------------------- Cartesian Forces: Max 0.036267617 RMS 0.008589555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041188203 RMS 0.004821973 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00898 0.01028 0.01265 0.01795 Eigenvalues --- 0.02190 0.02602 0.02865 0.03189 0.03445 Eigenvalues --- 0.04103 0.04454 0.04837 0.05004 0.05793 Eigenvalues --- 0.06020 0.06552 0.06760 0.07125 0.08534 Eigenvalues --- 0.09489 0.09810 0.10199 0.11351 0.11605 Eigenvalues --- 0.15355 0.19342 0.19763 0.29521 0.33062 Eigenvalues --- 0.33382 0.33677 0.33956 0.34364 0.34499 Eigenvalues --- 0.34688 0.36852 0.36872 0.39790 0.44554 Eigenvalues --- 0.45742 0.48273 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D16 D40 1 -0.59594 -0.49528 -0.20807 -0.19956 0.19630 D13 D10 D7 D41 A11 1 -0.18628 0.17527 0.14531 -0.14529 0.12640 RFO step: Lambda0=1.034893629D-04 Lambda=-1.00551000D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08623310 RMS(Int)= 0.00429690 Iteration 2 RMS(Cart)= 0.00520213 RMS(Int)= 0.00137023 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00137019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65821 -0.00419 0.00000 -0.00620 -0.00515 2.65306 R2 2.61639 0.00196 0.00000 0.00484 0.00596 2.62235 R3 2.05719 -0.00007 0.00000 0.00046 0.00046 2.05765 R4 2.61559 0.00033 0.00000 0.00201 0.00198 2.61757 R5 2.05893 0.00002 0.00000 -0.00031 -0.00031 2.05861 R6 4.41366 -0.00195 0.00000 -0.00389 -0.00418 4.40948 R7 2.05482 -0.00042 0.00000 -0.00046 -0.00046 2.05436 R8 2.08796 -0.01333 0.00000 -0.02043 -0.02043 2.06753 R9 4.21037 -0.00174 0.00000 -0.05656 -0.05710 4.15327 R10 2.05509 -0.00032 0.00000 0.00018 0.00018 2.05527 R11 2.04812 -0.00030 0.00000 0.00058 0.00058 2.04871 R12 2.72252 -0.04119 0.00000 -0.05303 -0.05382 2.66870 R13 2.05577 -0.00068 0.00000 -0.00145 -0.00145 2.05432 R14 2.04999 -0.00101 0.00000 -0.00062 -0.00062 2.04937 R15 2.05291 -0.00094 0.00000 0.00091 0.00091 2.05381 R16 2.05285 -0.00093 0.00000 -0.00092 -0.00092 2.05192 A1 2.11682 -0.00221 0.00000 0.00561 0.00488 2.12171 A2 2.06712 0.00084 0.00000 -0.00498 -0.00523 2.06189 A3 2.08444 0.00104 0.00000 -0.00776 -0.00781 2.07662 A4 2.15028 -0.00332 0.00000 -0.00358 -0.00510 2.14518 A5 2.05270 0.00160 0.00000 0.00052 0.00111 2.05381 A6 2.06425 0.00136 0.00000 0.00104 0.00178 2.06603 A7 1.81256 -0.00108 0.00000 -0.01285 -0.01509 1.79748 A8 2.07615 0.00006 0.00000 0.01037 0.01128 2.08744 A9 2.10974 0.00106 0.00000 0.00309 0.00232 2.11206 A10 1.83222 0.00105 0.00000 0.00016 0.00167 1.83389 A11 1.44293 -0.00051 0.00000 -0.00613 -0.00595 1.43698 A12 2.01252 -0.00086 0.00000 -0.00580 -0.00590 2.00661 A13 1.72246 0.00098 0.00000 0.04416 0.04070 1.76316 A14 2.13057 -0.00177 0.00000 -0.02798 -0.02730 2.10328 A15 2.08192 0.00095 0.00000 0.01342 0.01232 2.09424 A16 1.86653 0.00050 0.00000 -0.03347 -0.03111 1.83542 A17 1.47934 0.00034 0.00000 0.02842 0.02824 1.50757 A18 1.99226 0.00019 0.00000 0.00031 0.00040 1.99266 A19 1.85761 0.00444 0.00000 0.02353 0.01761 1.87523 A20 1.70322 -0.00112 0.00000 -0.07517 -0.07399 1.62923 A21 1.51759 -0.00186 0.00000 0.01902 0.02208 1.53966 A22 2.09909 -0.00287 0.00000 -0.00334 -0.00241 2.09668 A23 2.09863 0.00067 0.00000 0.01453 0.01364 2.11227 A24 2.00347 0.00164 0.00000 0.00299 0.00274 2.00621 A25 1.83455 0.00241 0.00000 0.05701 0.05159 1.88614 A26 1.53451 -0.00013 0.00000 0.02263 0.02682 1.56133 A27 1.70038 -0.00045 0.00000 -0.03245 -0.03167 1.66871 A28 2.13732 -0.00187 0.00000 -0.02663 -0.02790 2.10942 A29 2.05976 0.00013 0.00000 0.01274 0.01356 2.07332 A30 2.01066 0.00095 0.00000 -0.00780 -0.00831 2.00235 D1 -0.07050 0.00120 0.00000 0.00903 0.00882 -0.06168 D2 2.87650 -0.00081 0.00000 -0.00300 -0.00381 2.87269 D3 -3.02693 0.00317 0.00000 0.05401 0.05468 -2.97225 D4 -0.07994 0.00115 0.00000 0.04198 0.04205 -0.03789 D5 -1.06893 0.00235 0.00000 0.02130 0.02276 -1.04616 D6 -3.09944 0.00180 0.00000 0.04317 0.04457 -3.05487 D7 0.48165 0.00343 0.00000 0.08066 0.08108 0.56274 D8 1.88571 0.00034 0.00000 -0.02381 -0.02319 1.86252 D9 -0.14481 -0.00020 0.00000 -0.00194 -0.00138 -0.14619 D10 -2.84690 0.00142 0.00000 0.03555 0.03513 -2.81177 D11 0.93797 -0.00165 0.00000 0.02000 0.01851 0.95648 D12 2.96510 -0.00109 0.00000 0.01640 0.01554 2.98065 D13 -0.62726 -0.00065 0.00000 0.03421 0.03405 -0.59321 D14 -2.00781 0.00035 0.00000 0.03217 0.03131 -1.97651 D15 0.01932 0.00092 0.00000 0.02857 0.02834 0.04766 D16 2.71014 0.00135 0.00000 0.04638 0.04684 2.75699 D17 -0.40782 -0.00216 0.00000 -0.15140 -0.15067 -0.55849 D18 -2.58446 -0.00010 0.00000 -0.12242 -0.12175 -2.70621 D19 1.69833 -0.00153 0.00000 -0.12758 -0.12658 1.57176 D20 -2.59997 -0.00220 0.00000 -0.15688 -0.15681 -2.75678 D21 1.50658 -0.00014 0.00000 -0.12790 -0.12790 1.37868 D22 -0.49381 -0.00157 0.00000 -0.13306 -0.13272 -0.62654 D23 1.68802 -0.00116 0.00000 -0.14943 -0.14926 1.53876 D24 -0.48862 0.00089 0.00000 -0.12045 -0.12035 -0.60897 D25 -2.48901 -0.00053 0.00000 -0.12561 -0.12517 -2.61418 D26 1.30896 0.00097 0.00000 -0.14952 -0.14973 1.15923 D27 -2.82526 -0.00069 0.00000 -0.16299 -0.16162 -2.98688 D28 -0.81554 0.00024 0.00000 -0.16867 -0.16778 -0.98331 D29 -2.74976 -0.00032 0.00000 -0.17324 -0.17402 -2.92378 D30 -0.60080 -0.00198 0.00000 -0.18671 -0.18590 -0.78670 D31 1.40893 -0.00105 0.00000 -0.19239 -0.19206 1.21687 D32 -0.76580 -0.00001 0.00000 -0.16572 -0.16701 -0.93280 D33 1.38317 -0.00167 0.00000 -0.17919 -0.17889 1.20428 D34 -2.89029 -0.00074 0.00000 -0.18487 -0.18505 -3.07534 D35 -0.48683 0.00102 0.00000 0.15690 0.15890 -0.32793 D36 -2.18521 0.00020 0.00000 0.09980 0.10210 -2.08312 D37 1.38372 0.00207 0.00000 0.15958 0.16029 1.54401 D38 1.42189 0.00132 0.00000 0.07683 0.07690 1.49879 D39 -0.27649 0.00051 0.00000 0.01972 0.02010 -0.25640 D40 -2.99074 0.00238 0.00000 0.07951 0.07829 -2.91245 D41 -2.16561 0.00029 0.00000 0.11406 0.11541 -2.05020 D42 2.41920 -0.00053 0.00000 0.05696 0.05861 2.47780 D43 -0.29505 0.00134 0.00000 0.11674 0.11680 -0.17825 Item Value Threshold Converged? Maximum Force 0.041188 0.000450 NO RMS Force 0.004822 0.000300 NO Maximum Displacement 0.327945 0.001800 NO RMS Displacement 0.085991 0.001200 NO Predicted change in Energy=-6.972054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327468 -0.396941 0.716607 2 6 0 -1.342492 -0.469182 -0.685391 3 6 0 -0.522674 0.307154 -1.487801 4 6 0 -0.428367 0.415744 1.392503 5 6 0 1.611054 -0.165023 -0.669887 6 1 0 -0.467755 0.104757 -2.554502 7 6 0 1.487072 -0.421082 0.713374 8 1 0 2.022035 0.780309 -1.015180 9 1 0 1.668737 -0.977598 -1.385775 10 1 0 -0.377163 0.398479 2.478762 11 1 0 2.003872 0.196562 1.443194 12 1 0 1.281771 -1.435721 1.041071 13 1 0 -1.882132 -1.148999 1.275511 14 1 0 -1.880649 -1.298151 -1.143567 15 1 0 -0.100202 1.348226 0.947393 16 1 0 -0.249410 1.325665 -1.196271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403938 0.000000 3 C 2.450073 1.385157 0.000000 4 C 1.387687 2.436465 2.883893 0.000000 5 C 3.257463 2.969207 2.333395 2.958037 0.000000 6 H 3.419204 2.141995 1.087120 3.959433 2.818866 7 C 2.814646 3.156785 3.068319 2.197818 1.412214 8 H 3.950212 3.604169 2.631120 3.454608 1.087100 9 H 3.705998 3.133133 2.542298 3.749410 1.084482 10 H 2.154290 3.420024 3.970282 1.087602 3.766236 11 H 3.460925 4.021473 3.871227 2.442621 2.179486 12 H 2.827096 3.286583 3.562138 2.544798 2.156497 13 H 1.088861 2.144412 3.406523 2.139051 4.117661 14 H 2.139728 1.089371 2.130633 3.387951 3.701398 15 H 2.145938 2.740847 2.681881 1.084130 2.798913 16 H 2.790821 2.162708 1.094088 2.749861 2.441425 6 7 8 9 10 6 H 0.000000 7 C 3.844069 0.000000 8 H 3.004154 2.171964 0.000000 9 H 2.664961 2.179251 1.830956 0.000000 10 H 5.042641 2.695116 4.255535 4.584096 0.000000 11 H 4.700951 1.086832 2.526795 3.081239 2.604323 12 H 4.285098 1.085830 3.112387 2.499840 2.860648 13 H 4.270991 3.492477 4.920571 4.440776 2.471322 14 H 2.440319 3.944493 4.423509 3.572053 4.273207 15 H 3.734244 2.388442 2.945864 3.739288 1.823134 16 H 1.839315 3.116607 2.343004 3.003368 3.792343 11 12 13 14 15 11 H 0.000000 12 H 1.829612 0.000000 13 H 4.115784 3.185506 0.000000 14 H 4.900511 3.846098 2.423673 0.000000 15 H 2.449342 3.109499 3.085298 3.813846 0.000000 16 H 3.649511 3.869815 3.859981 3.090005 2.148969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259916 0.810904 -0.236934 2 6 0 1.371749 -0.585948 -0.322624 3 6 0 0.583795 -1.450910 0.418745 4 6 0 0.292035 1.415046 0.552935 5 6 0 -1.584251 -0.772344 -0.114039 6 1 0 0.607377 -2.516360 0.204054 7 6 0 -1.545823 0.619120 -0.352151 8 1 0 -2.000680 -1.155871 0.814013 9 1 0 -1.567801 -1.480586 -0.935151 10 1 0 0.168248 2.495551 0.544852 11 1 0 -2.129938 1.305077 0.255694 12 1 0 -1.331125 0.972131 -1.356299 13 1 0 1.799111 1.414842 -0.965045 14 1 0 1.965518 -0.996898 -1.138275 15 1 0 -0.034669 0.937648 1.469828 16 1 0 0.259432 -1.190742 1.430738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248623 3.4709186 2.2632820 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7995860092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.000028 -0.001513 -0.022426 Ang= -2.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541152876 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001905269 0.000566726 -0.000911048 2 6 -0.001203410 0.000058182 -0.000536749 3 6 0.005152133 0.004500422 0.004123694 4 6 0.004306016 -0.000688911 -0.001927846 5 6 -0.005151120 -0.003050837 0.015590230 6 1 -0.000093824 0.001233188 -0.000043716 7 6 -0.001183710 0.004175935 -0.016658972 8 1 0.002498874 -0.000942325 0.001488374 9 1 -0.002025642 -0.000456896 0.001498707 10 1 -0.000396918 -0.000990494 -0.000099302 11 1 -0.000753387 0.001480311 -0.001613277 12 1 0.002813946 -0.000126660 -0.000256274 13 1 0.000557856 -0.000179128 0.000101582 14 1 0.000359063 -0.000266558 -0.000062213 15 1 -0.001079038 0.000974415 0.001050360 16 1 -0.001895570 -0.006287371 -0.001743551 ------------------------------------------------------------------- Cartesian Forces: Max 0.016658972 RMS 0.003953376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019401341 RMS 0.002335291 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03290 0.00340 0.01031 0.01270 0.01817 Eigenvalues --- 0.02189 0.02535 0.02797 0.03189 0.03455 Eigenvalues --- 0.04069 0.04442 0.04824 0.04958 0.05821 Eigenvalues --- 0.06005 0.06535 0.06765 0.07158 0.08510 Eigenvalues --- 0.09546 0.09802 0.10199 0.11314 0.11485 Eigenvalues --- 0.15468 0.19546 0.19875 0.29864 0.33063 Eigenvalues --- 0.33390 0.33947 0.33980 0.34366 0.34521 Eigenvalues --- 0.35534 0.36856 0.36893 0.39983 0.45063 Eigenvalues --- 0.48071 0.49153 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D40 D16 1 0.60556 0.49015 0.21558 -0.19485 0.19349 D13 D10 D7 D41 A11 1 0.18167 -0.18120 -0.15937 0.13779 -0.12450 RFO step: Lambda0=2.562402269D-04 Lambda=-2.91446633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05510600 RMS(Int)= 0.00178220 Iteration 2 RMS(Cart)= 0.00209555 RMS(Int)= 0.00045327 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00045327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65306 -0.00155 0.00000 0.00906 0.00939 2.66245 R2 2.62235 0.00060 0.00000 -0.00246 -0.00236 2.61999 R3 2.05765 -0.00011 0.00000 0.00006 0.00006 2.05770 R4 2.61757 -0.00097 0.00000 -0.01213 -0.01187 2.60570 R5 2.05861 0.00005 0.00000 0.00006 0.00006 2.05868 R6 4.40948 -0.00225 0.00000 0.06384 0.06363 4.47311 R7 2.05436 -0.00019 0.00000 -0.00041 -0.00041 2.05395 R8 2.06753 -0.00679 0.00000 -0.02023 -0.02023 2.04730 R9 4.15327 -0.00165 0.00000 0.00073 0.00073 4.15400 R10 2.05527 -0.00010 0.00000 -0.00035 -0.00035 2.05492 R11 2.04871 0.00008 0.00000 0.00027 0.00027 2.04898 R12 2.66870 -0.01940 0.00000 -0.05386 -0.05421 2.61449 R13 2.05432 -0.00035 0.00000 -0.00188 -0.00188 2.05244 R14 2.04937 -0.00075 0.00000 -0.00255 -0.00255 2.04682 R15 2.05381 -0.00060 0.00000 -0.00071 -0.00071 2.05310 R16 2.05192 -0.00049 0.00000 -0.00256 -0.00256 2.04936 A1 2.12171 -0.00110 0.00000 0.00144 0.00086 2.12257 A2 2.06189 0.00054 0.00000 -0.00420 -0.00416 2.05773 A3 2.07662 0.00038 0.00000 -0.00389 -0.00391 2.07271 A4 2.14518 -0.00183 0.00000 -0.00329 -0.00356 2.14162 A5 2.05381 0.00096 0.00000 -0.00009 -0.00014 2.05367 A6 2.06603 0.00067 0.00000 -0.00021 -0.00011 2.06592 A7 1.79748 -0.00028 0.00000 -0.02049 -0.02102 1.77646 A8 2.08744 -0.00025 0.00000 0.00535 0.00515 2.09259 A9 2.11206 0.00048 0.00000 0.01157 0.01110 2.12316 A10 1.83389 0.00065 0.00000 -0.00496 -0.00436 1.82954 A11 1.43698 -0.00013 0.00000 -0.01443 -0.01441 1.42257 A12 2.00661 -0.00030 0.00000 0.00017 -0.00009 2.00653 A13 1.76316 0.00009 0.00000 0.02149 0.02040 1.78356 A14 2.10328 -0.00066 0.00000 -0.00689 -0.00648 2.09679 A15 2.09424 0.00025 0.00000 0.00484 0.00459 2.09884 A16 1.83542 0.00031 0.00000 -0.01972 -0.01919 1.81623 A17 1.50757 0.00060 0.00000 0.00510 0.00529 1.51286 A18 1.99266 0.00001 0.00000 -0.00090 -0.00096 1.99171 A19 1.87523 0.00214 0.00000 0.01023 0.00806 1.88328 A20 1.62923 0.00032 0.00000 -0.02592 -0.02505 1.60418 A21 1.53966 -0.00105 0.00000 -0.01564 -0.01464 1.52502 A22 2.09668 -0.00167 0.00000 0.00167 0.00181 2.09849 A23 2.11227 0.00010 0.00000 0.00166 0.00167 2.11394 A24 2.00621 0.00106 0.00000 0.00876 0.00827 2.01448 A25 1.88614 0.00094 0.00000 0.02137 0.01945 1.90559 A26 1.56133 -0.00012 0.00000 0.00123 0.00232 1.56365 A27 1.66871 0.00039 0.00000 -0.00946 -0.00890 1.65980 A28 2.10942 -0.00105 0.00000 -0.02316 -0.02296 2.08646 A29 2.07332 -0.00010 0.00000 0.01210 0.01218 2.08550 A30 2.00235 0.00061 0.00000 0.00426 0.00410 2.00645 D1 -0.06168 0.00053 0.00000 0.00936 0.00906 -0.05262 D2 2.87269 -0.00046 0.00000 -0.01085 -0.01131 2.86138 D3 -2.97225 0.00138 0.00000 0.04282 0.04280 -2.92945 D4 -0.03789 0.00039 0.00000 0.02261 0.02243 -0.01546 D5 -1.04616 0.00084 0.00000 -0.00086 -0.00057 -1.04674 D6 -3.05487 0.00071 0.00000 0.01143 0.01175 -3.04312 D7 0.56274 0.00166 0.00000 0.01875 0.01878 0.58152 D8 1.86252 0.00001 0.00000 -0.03463 -0.03462 1.82790 D9 -0.14619 -0.00012 0.00000 -0.02233 -0.02229 -0.16848 D10 -2.81177 0.00082 0.00000 -0.01501 -0.01526 -2.82703 D11 0.95648 -0.00092 0.00000 0.01030 0.00955 0.96604 D12 2.98065 -0.00044 0.00000 -0.00838 -0.00879 2.97186 D13 -0.59321 -0.00070 0.00000 0.03714 0.03711 -0.55610 D14 -1.97651 0.00005 0.00000 0.03063 0.03007 -1.94644 D15 0.04766 0.00053 0.00000 0.01195 0.01172 0.05938 D16 2.75699 0.00027 0.00000 0.05746 0.05762 2.81461 D17 -0.55849 -0.00123 0.00000 -0.09367 -0.09367 -0.65216 D18 -2.70621 -0.00014 0.00000 -0.08758 -0.08747 -2.79368 D19 1.57176 -0.00114 0.00000 -0.09577 -0.09580 1.47595 D20 -2.75678 -0.00111 0.00000 -0.08715 -0.08725 -2.84403 D21 1.37868 -0.00002 0.00000 -0.08107 -0.08105 1.29763 D22 -0.62654 -0.00103 0.00000 -0.08925 -0.08938 -0.71592 D23 1.53876 -0.00076 0.00000 -0.08407 -0.08402 1.45474 D24 -0.60897 0.00033 0.00000 -0.07799 -0.07782 -0.68679 D25 -2.61418 -0.00067 0.00000 -0.08617 -0.08615 -2.70034 D26 1.15923 0.00059 0.00000 -0.08446 -0.08467 1.07456 D27 -2.98688 -0.00039 0.00000 -0.10458 -0.10453 -3.09141 D28 -0.98331 0.00022 0.00000 -0.10050 -0.10049 -1.08380 D29 -2.92378 0.00003 0.00000 -0.09060 -0.09085 -3.01463 D30 -0.78670 -0.00095 0.00000 -0.11072 -0.11071 -0.89741 D31 1.21687 -0.00034 0.00000 -0.10665 -0.10667 1.11020 D32 -0.93280 0.00022 0.00000 -0.09119 -0.09143 -1.02423 D33 1.20428 -0.00076 0.00000 -0.11131 -0.11129 1.09298 D34 -3.07534 -0.00015 0.00000 -0.10723 -0.10725 3.10059 D35 -0.32793 0.00022 0.00000 0.09941 0.09947 -0.22846 D36 -2.08312 0.00021 0.00000 0.09386 0.09423 -1.98888 D37 1.54401 0.00129 0.00000 0.10824 0.10813 1.65214 D38 1.49879 0.00129 0.00000 0.07478 0.07448 1.57327 D39 -0.25640 0.00127 0.00000 0.06922 0.06924 -0.18715 D40 -2.91245 0.00236 0.00000 0.08361 0.08314 -2.82932 D41 -2.05020 0.00008 0.00000 0.11136 0.11162 -1.93858 D42 2.47780 0.00007 0.00000 0.10580 0.10638 2.58418 D43 -0.17825 0.00115 0.00000 0.12019 0.12027 -0.05798 Item Value Threshold Converged? Maximum Force 0.019401 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.203781 0.001800 NO RMS Displacement 0.055091 0.001200 NO Predicted change in Energy=-1.709540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333791 -0.405380 0.702300 2 6 0 -1.354742 -0.446258 -0.705859 3 6 0 -0.536653 0.342927 -1.486384 4 6 0 -0.436962 0.395260 1.392869 5 6 0 1.608436 -0.213185 -0.654310 6 1 0 -0.474161 0.165882 -2.556946 7 6 0 1.501866 -0.387234 0.714083 8 1 0 2.041057 0.697714 -1.057704 9 1 0 1.595836 -1.060391 -1.329037 10 1 0 -0.378999 0.340374 2.477352 11 1 0 2.006397 0.304398 1.383020 12 1 0 1.349674 -1.383190 1.115317 13 1 0 -1.856814 -1.192823 1.242728 14 1 0 -1.881749 -1.273391 -1.180112 15 1 0 -0.125573 1.348373 0.980241 16 1 0 -0.227593 1.331123 -1.167520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408908 0.000000 3 C 2.446575 1.378876 0.000000 4 C 1.386439 2.440314 2.881453 0.000000 5 C 3.245617 2.972777 2.367069 2.957160 0.000000 6 H 3.418771 2.139313 1.086901 3.956645 2.846213 7 C 2.835740 3.190600 3.087191 2.198203 1.383528 8 H 3.962831 3.600545 2.637088 3.498194 1.086105 9 H 3.624650 3.077567 2.557649 3.695938 1.083131 10 H 2.149090 3.421067 3.966871 1.087417 3.750151 11 H 3.481956 4.027922 3.834327 2.445067 2.139387 12 H 2.885772 3.392402 3.647815 2.536136 2.137159 13 H 1.088890 2.146259 3.398441 2.135540 4.070184 14 H 2.144102 1.089404 2.124987 3.389990 3.685362 15 H 2.147718 2.752179 2.695208 1.084273 2.849036 16 H 2.781248 2.154687 1.083385 2.734093 2.453421 6 7 8 9 10 6 H 0.000000 7 C 3.861380 0.000000 8 H 2.976054 2.146408 0.000000 9 H 2.701183 2.153210 1.833787 0.000000 10 H 5.038220 2.678840 4.298952 4.511177 0.000000 11 H 4.657863 1.086454 2.472454 3.063733 2.624685 12 H 4.383094 1.084473 3.087101 2.477835 2.795375 13 H 4.265599 3.494163 4.905050 4.307239 2.461489 14 H 2.438951 3.977700 4.391884 3.487283 4.270777 15 H 3.745864 2.394102 3.044809 3.754751 1.822533 16 H 1.830052 3.079644 2.357974 3.011697 3.780159 11 12 13 14 15 11 H 0.000000 12 H 1.830547 0.000000 13 H 4.145571 3.214660 0.000000 14 H 4.916985 3.965242 2.424307 0.000000 15 H 2.407781 3.107416 3.086061 3.824255 0.000000 16 H 3.542616 3.881573 3.851488 3.085431 2.150252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214359 0.871211 -0.252436 2 6 0 1.411400 -0.522454 -0.314839 3 6 0 0.678893 -1.413065 0.441167 4 6 0 0.220329 1.430081 0.536095 5 6 0 -1.539717 -0.843352 -0.155667 6 1 0 0.754267 -2.479613 0.245847 7 6 0 -1.600362 0.530700 -0.305509 8 1 0 -1.939616 -1.314257 0.737616 9 1 0 -1.423700 -1.495355 -1.012758 10 1 0 0.029078 2.499825 0.496772 11 1 0 -2.200047 1.118823 0.383601 12 1 0 -1.476408 0.966254 -1.290906 13 1 0 1.684027 1.486977 -1.017894 14 1 0 2.012262 -0.912112 -1.135773 15 1 0 -0.059135 0.964270 1.474481 16 1 0 0.309859 -1.153533 1.426145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3485024 3.4420498 2.2536961 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9406029226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.000755 -0.002360 -0.027797 Ang= -3.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542900876 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001172248 0.000804304 0.000336852 2 6 0.000028536 -0.000407818 0.000518272 3 6 0.000980952 -0.000604122 -0.000592334 4 6 -0.002468179 -0.000209597 -0.000498090 5 6 -0.000769611 -0.000552456 -0.001272529 6 1 -0.000386739 0.000944347 -0.000245562 7 6 0.002618979 0.000678092 -0.000608563 8 1 0.001366312 -0.000358205 0.000076256 9 1 -0.001147408 -0.000380500 0.000073116 10 1 -0.000192530 -0.000668140 0.000091277 11 1 -0.001109581 0.000573189 0.000451990 12 1 0.000793646 -0.000358856 0.000419876 13 1 -0.000231246 0.000347379 0.000152409 14 1 -0.000118149 0.000056742 0.000067259 15 1 -0.000490925 0.000286843 0.000429066 16 1 -0.000046306 -0.000151203 0.000600704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618979 RMS 0.000786748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859907 RMS 0.000412521 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03294 0.00278 0.01060 0.01300 0.01867 Eigenvalues --- 0.02192 0.02403 0.02704 0.03178 0.03460 Eigenvalues --- 0.03996 0.04421 0.04805 0.04919 0.05830 Eigenvalues --- 0.05991 0.06422 0.06750 0.07154 0.08436 Eigenvalues --- 0.09523 0.09782 0.10155 0.11245 0.11370 Eigenvalues --- 0.15469 0.19565 0.19923 0.30046 0.33061 Eigenvalues --- 0.33391 0.33943 0.33971 0.34366 0.34522 Eigenvalues --- 0.35547 0.36857 0.36891 0.40001 0.45049 Eigenvalues --- 0.48035 0.49224 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D16 D10 1 0.60171 0.48821 0.26215 0.18566 -0.18260 D7 D13 D41 D40 A21 1 -0.17611 0.17164 0.16324 -0.13757 -0.12269 RFO step: Lambda0=2.289395922D-05 Lambda=-8.48055505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04617742 RMS(Int)= 0.00112683 Iteration 2 RMS(Cart)= 0.00139057 RMS(Int)= 0.00034162 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00034162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 -0.00016 0.00000 -0.00454 -0.00429 2.65816 R2 2.61999 -0.00164 0.00000 -0.00256 -0.00236 2.61763 R3 2.05770 -0.00007 0.00000 0.00016 0.00016 2.05787 R4 2.60570 0.00052 0.00000 0.00528 0.00535 2.61105 R5 2.05868 -0.00002 0.00000 -0.00021 -0.00021 2.05846 R6 4.47311 -0.00006 0.00000 -0.04462 -0.04467 4.42844 R7 2.05395 0.00007 0.00000 0.00034 0.00034 2.05429 R8 2.04730 0.00003 0.00000 0.00060 0.00060 2.04790 R9 4.15400 0.00186 0.00000 0.01688 0.01675 4.17076 R10 2.05492 0.00011 0.00000 -0.00009 -0.00009 2.05483 R11 2.04898 -0.00005 0.00000 0.00019 0.00019 2.04917 R12 2.61449 0.00075 0.00000 -0.00397 -0.00421 2.61028 R13 2.05244 0.00021 0.00000 0.00038 0.00038 2.05282 R14 2.04682 0.00027 0.00000 0.00089 0.00089 2.04771 R15 2.05310 0.00013 0.00000 0.00045 0.00045 2.05355 R16 2.04936 0.00038 0.00000 0.00068 0.00068 2.05003 A1 2.12257 0.00024 0.00000 0.00197 0.00186 2.12443 A2 2.05773 -0.00004 0.00000 -0.00085 -0.00086 2.05687 A3 2.07271 -0.00014 0.00000 -0.00013 -0.00006 2.07265 A4 2.14162 0.00014 0.00000 -0.00367 -0.00390 2.13773 A5 2.05367 -0.00005 0.00000 0.00257 0.00264 2.05631 A6 2.06592 -0.00005 0.00000 0.00245 0.00255 2.06847 A7 1.77646 0.00012 0.00000 0.00039 -0.00022 1.77624 A8 2.09259 0.00015 0.00000 0.00563 0.00574 2.09833 A9 2.12316 -0.00027 0.00000 -0.00601 -0.00614 2.11702 A10 1.82954 0.00025 0.00000 0.00928 0.00964 1.83917 A11 1.42257 -0.00009 0.00000 0.00565 0.00571 1.42828 A12 2.00653 -0.00001 0.00000 -0.00598 -0.00606 2.00047 A13 1.78356 -0.00004 0.00000 0.01021 0.00947 1.79303 A14 2.09679 -0.00020 0.00000 -0.00641 -0.00628 2.09051 A15 2.09884 -0.00005 0.00000 0.00173 0.00170 2.10053 A16 1.81623 0.00012 0.00000 -0.01391 -0.01340 1.80283 A17 1.51286 0.00028 0.00000 0.00717 0.00718 1.52004 A18 1.99171 0.00010 0.00000 0.00352 0.00352 1.99523 A19 1.88328 -0.00028 0.00000 0.00299 0.00137 1.88465 A20 1.60418 0.00041 0.00000 -0.01344 -0.01294 1.59124 A21 1.52502 0.00007 0.00000 0.01645 0.01722 1.54225 A22 2.09849 -0.00025 0.00000 -0.00573 -0.00556 2.09293 A23 2.11394 0.00003 0.00000 0.00112 0.00105 2.11499 A24 2.01448 0.00016 0.00000 0.00274 0.00275 2.01723 A25 1.90559 0.00009 0.00000 0.01522 0.01352 1.91910 A26 1.56365 -0.00030 0.00000 0.00481 0.00552 1.56917 A27 1.65980 -0.00011 0.00000 -0.02127 -0.02071 1.63909 A28 2.08646 0.00054 0.00000 0.00308 0.00307 2.08953 A29 2.08550 -0.00021 0.00000 0.00780 0.00810 2.09360 A30 2.00645 -0.00019 0.00000 -0.01171 -0.01182 1.99464 D1 -0.05262 0.00036 0.00000 0.01216 0.01218 -0.04044 D2 2.86138 0.00051 0.00000 0.01940 0.01923 2.88061 D3 -2.92945 0.00014 0.00000 0.00793 0.00815 -2.92130 D4 -0.01546 0.00029 0.00000 0.01517 0.01520 -0.00026 D5 -1.04674 0.00006 0.00000 0.01634 0.01680 -1.02993 D6 -3.04312 0.00004 0.00000 0.02956 0.02988 -3.01324 D7 0.58152 0.00036 0.00000 0.03135 0.03144 0.61297 D8 1.82790 0.00031 0.00000 0.02050 0.02075 1.84866 D9 -0.16848 0.00028 0.00000 0.03373 0.03383 -0.13465 D10 -2.82703 0.00060 0.00000 0.03551 0.03540 -2.79163 D11 0.96604 0.00015 0.00000 0.01671 0.01631 0.98235 D12 2.97186 0.00063 0.00000 0.03144 0.03120 3.00306 D13 -0.55610 0.00023 0.00000 0.01083 0.01078 -0.54533 D14 -1.94644 0.00000 0.00000 0.00941 0.00921 -1.93723 D15 0.05938 0.00048 0.00000 0.02415 0.02410 0.08348 D16 2.81461 0.00008 0.00000 0.00353 0.00367 2.81828 D17 -0.65216 -0.00005 0.00000 -0.08289 -0.08280 -0.73495 D18 -2.79368 0.00012 0.00000 -0.07200 -0.07195 -2.86563 D19 1.47595 -0.00003 0.00000 -0.07546 -0.07528 1.40067 D20 -2.84403 -0.00039 0.00000 -0.09355 -0.09355 -2.93757 D21 1.29763 -0.00022 0.00000 -0.08265 -0.08270 1.21493 D22 -0.71592 -0.00037 0.00000 -0.08612 -0.08603 -0.80195 D23 1.45474 -0.00035 0.00000 -0.08818 -0.08817 1.36657 D24 -0.68679 -0.00018 0.00000 -0.07729 -0.07733 -0.76411 D25 -2.70034 -0.00033 0.00000 -0.08076 -0.08066 -2.78099 D26 1.07456 -0.00037 0.00000 -0.08485 -0.08490 0.98966 D27 -3.09141 0.00011 0.00000 -0.07650 -0.07641 3.11536 D28 -1.08380 -0.00012 0.00000 -0.08853 -0.08845 -1.17225 D29 -3.01463 -0.00056 0.00000 -0.09352 -0.09358 -3.10821 D30 -0.89741 -0.00008 0.00000 -0.08517 -0.08510 -0.98251 D31 1.11020 -0.00031 0.00000 -0.09720 -0.09714 1.01306 D32 -1.02423 -0.00038 0.00000 -0.08877 -0.08888 -1.11311 D33 1.09298 0.00010 0.00000 -0.08043 -0.08039 1.01259 D34 3.10059 -0.00013 0.00000 -0.09245 -0.09243 3.00816 D35 -0.22846 0.00054 0.00000 0.09088 0.09115 -0.13731 D36 -1.98888 0.00060 0.00000 0.07370 0.07401 -1.91488 D37 1.65214 0.00034 0.00000 0.07882 0.07877 1.73090 D38 1.57327 0.00074 0.00000 0.07343 0.07339 1.64666 D39 -0.18715 0.00080 0.00000 0.05625 0.05624 -0.13091 D40 -2.82932 0.00055 0.00000 0.06137 0.06100 -2.76831 D41 -1.93858 0.00063 0.00000 0.06809 0.06842 -1.87016 D42 2.58418 0.00069 0.00000 0.05091 0.05128 2.63546 D43 -0.05798 0.00043 0.00000 0.05603 0.05604 -0.00194 Item Value Threshold Converged? Maximum Force 0.001860 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.157539 0.001800 NO RMS Displacement 0.046139 0.001200 NO Predicted change in Energy=-4.907849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338072 -0.416291 0.693007 2 6 0 -1.350415 -0.439317 -0.713390 3 6 0 -0.517522 0.356910 -1.475902 4 6 0 -0.450759 0.377858 1.400647 5 6 0 1.596430 -0.250075 -0.666932 6 1 0 -0.464360 0.219494 -2.552953 7 6 0 1.513794 -0.351614 0.708148 8 1 0 2.046551 0.629083 -1.119184 9 1 0 1.551137 -1.129680 -1.298153 10 1 0 -0.385575 0.283447 2.481947 11 1 0 2.006812 0.387764 1.333573 12 1 0 1.399624 -1.324876 1.173535 13 1 0 -1.864319 -1.211141 1.219454 14 1 0 -1.885691 -1.251426 -1.203814 15 1 0 -0.162085 1.350996 1.019155 16 1 0 -0.199322 1.333067 -1.129097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406640 0.000000 3 C 2.444444 1.381706 0.000000 4 C 1.385189 2.438505 2.877400 0.000000 5 C 3.238574 2.953281 2.343429 2.976604 0.000000 6 H 3.421089 2.145487 1.087083 3.956794 2.832742 7 C 2.852640 3.198775 3.065669 2.207069 1.381298 8 H 3.979009 3.584065 2.603036 3.556574 1.086305 9 H 3.580666 3.039334 2.553604 3.682904 1.083603 10 H 2.144105 3.415184 3.960729 1.087369 3.758781 11 H 3.499296 4.018096 3.777084 2.458507 2.139456 12 H 2.924279 3.450712 3.677413 2.524837 2.140385 13 H 1.088977 2.143758 3.396703 2.134455 4.056955 14 H 2.143657 1.089292 2.129005 3.390695 3.662802 15 H 2.147701 2.760265 2.709216 1.084374 2.915252 16 H 2.770752 2.153874 1.083701 2.715741 2.438168 6 7 8 9 10 6 H 0.000000 7 C 3.856688 0.000000 8 H 2.920297 2.141200 0.000000 9 H 2.730755 2.152214 1.835950 0.000000 10 H 5.035922 2.675307 4.359225 4.476264 0.000000 11 H 4.608697 1.086693 2.464920 3.071849 2.655779 12 H 4.443673 1.084831 3.081076 2.484009 2.735979 13 H 4.270557 3.523048 4.914321 4.243857 2.452420 14 H 2.450299 4.002720 4.359587 3.440278 4.265092 15 H 3.759205 2.409186 3.157804 3.802473 1.824655 16 H 1.826925 3.024630 2.353643 3.026187 3.765107 11 12 13 14 15 11 H 0.000000 12 H 1.824123 0.000000 13 H 4.189890 3.266246 0.000000 14 H 4.927155 4.055919 2.423697 0.000000 15 H 2.393907 3.102105 3.082575 3.832102 0.000000 16 H 3.438803 3.863082 3.841992 3.086912 2.148650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241352 0.833512 -0.264468 2 6 0 1.394476 -0.564130 -0.306734 3 6 0 0.623684 -1.418522 0.458123 4 6 0 0.269800 1.436418 0.517415 5 6 0 -1.545877 -0.813930 -0.189281 6 1 0 0.681425 -2.493142 0.304482 7 6 0 -1.598525 0.564024 -0.269633 8 1 0 -1.968773 -1.322939 0.672187 9 1 0 -1.417573 -1.423118 -1.076199 10 1 0 0.099255 2.507275 0.436474 11 1 0 -2.168390 1.125220 0.466040 12 1 0 -1.508954 1.054237 -1.233234 13 1 0 1.730630 1.422535 -1.038761 14 1 0 1.994585 -0.985627 -1.112195 15 1 0 -0.001724 1.012328 1.477773 16 1 0 0.250058 -1.121004 1.430899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3514016 3.4508842 2.2543727 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0350976619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.001731 -0.000134 0.012851 Ang= 1.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543449059 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699205 -0.000605417 0.000406698 2 6 0.000166467 0.001276552 -0.001802625 3 6 0.000073512 -0.000507642 0.000533290 4 6 -0.001366718 -0.000104530 0.000684971 5 6 -0.001188655 0.000772354 -0.003773125 6 1 -0.000100871 -0.000049343 0.000007370 7 6 0.002066587 -0.000385247 0.003987170 8 1 0.000784751 -0.000671611 -0.000420554 9 1 -0.000103513 -0.000199554 0.000439251 10 1 -0.000442010 0.000326777 0.000217480 11 1 -0.000411553 0.000687001 -0.000342738 12 1 -0.000127205 -0.000414664 -0.000482838 13 1 0.000152330 0.000011954 0.000134584 14 1 -0.000036095 0.000095679 -0.000025265 15 1 0.000360298 -0.000085015 0.000031541 16 1 -0.000526530 -0.000147293 0.000404790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987170 RMS 0.001011069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476927 RMS 0.000478824 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03287 0.00176 0.01064 0.01307 0.01831 Eigenvalues --- 0.02206 0.02398 0.02706 0.03183 0.03463 Eigenvalues --- 0.04018 0.04423 0.04809 0.04915 0.05835 Eigenvalues --- 0.05994 0.06433 0.06758 0.07160 0.08443 Eigenvalues --- 0.09528 0.09788 0.10160 0.11260 0.11396 Eigenvalues --- 0.15514 0.19625 0.19977 0.30047 0.33061 Eigenvalues --- 0.33391 0.33945 0.33975 0.34366 0.34522 Eigenvalues --- 0.35636 0.36858 0.36891 0.40009 0.45071 Eigenvalues --- 0.48086 0.49177 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D16 D10 1 0.60066 0.48857 0.26517 0.18554 -0.18119 D7 D13 D41 D40 A21 1 -0.17427 0.17181 0.16631 -0.13485 -0.12288 RFO step: Lambda0=5.785184461D-06 Lambda=-4.96680751D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04459246 RMS(Int)= 0.00106318 Iteration 2 RMS(Cart)= 0.00130222 RMS(Int)= 0.00032354 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00032354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65816 0.00110 0.00000 0.00124 0.00133 2.65950 R2 2.61763 0.00000 0.00000 0.00038 0.00051 2.61814 R3 2.05787 -0.00002 0.00000 0.00023 0.00023 2.05810 R4 2.61105 -0.00117 0.00000 0.00095 0.00092 2.61196 R5 2.05846 -0.00004 0.00000 -0.00053 -0.00053 2.05794 R6 4.42844 -0.00005 0.00000 -0.05681 -0.05683 4.37160 R7 2.05429 0.00000 0.00000 0.00040 0.00040 2.05469 R8 2.04790 -0.00016 0.00000 -0.00006 -0.00006 2.04784 R9 4.17076 0.00106 0.00000 0.02817 0.02813 4.19888 R10 2.05483 0.00016 0.00000 -0.00005 -0.00005 2.05478 R11 2.04917 0.00001 0.00000 -0.00029 -0.00029 2.04888 R12 2.61028 0.00348 0.00000 0.01053 0.01044 2.62072 R13 2.05282 -0.00005 0.00000 -0.00027 -0.00027 2.05255 R14 2.04771 -0.00009 0.00000 -0.00008 -0.00008 2.04763 R15 2.05355 0.00008 0.00000 -0.00049 -0.00049 2.05306 R16 2.05003 0.00018 0.00000 -0.00086 -0.00086 2.04917 A1 2.12443 0.00028 0.00000 0.00291 0.00303 2.12746 A2 2.05687 0.00010 0.00000 0.00158 0.00143 2.05830 A3 2.07265 -0.00030 0.00000 -0.00373 -0.00376 2.06889 A4 2.13773 0.00036 0.00000 -0.00717 -0.00723 2.13050 A5 2.05631 -0.00012 0.00000 0.00076 0.00072 2.05703 A6 2.06847 -0.00024 0.00000 0.00450 0.00450 2.07297 A7 1.77624 0.00019 0.00000 0.00052 -0.00018 1.77606 A8 2.09833 -0.00018 0.00000 0.00123 0.00127 2.09960 A9 2.11702 -0.00013 0.00000 -0.00761 -0.00763 2.10939 A10 1.83917 -0.00007 0.00000 -0.00116 -0.00062 1.83855 A11 1.42828 0.00017 0.00000 0.01511 0.01515 1.44343 A12 2.00047 0.00021 0.00000 0.00065 0.00059 2.00106 A13 1.79303 -0.00026 0.00000 0.00398 0.00341 1.79644 A14 2.09051 0.00014 0.00000 -0.00197 -0.00204 2.08847 A15 2.10053 -0.00009 0.00000 0.00265 0.00282 2.10335 A16 1.80283 0.00038 0.00000 0.00181 0.00236 1.80519 A17 1.52004 -0.00008 0.00000 -0.00778 -0.00791 1.51213 A18 1.99523 -0.00008 0.00000 0.00016 0.00014 1.99537 A19 1.88465 -0.00010 0.00000 0.01330 0.01196 1.89661 A20 1.59124 0.00026 0.00000 -0.01098 -0.01050 1.58074 A21 1.54225 0.00019 0.00000 0.01983 0.02051 1.56276 A22 2.09293 0.00021 0.00000 0.00514 0.00513 2.09806 A23 2.11499 -0.00028 0.00000 -0.00728 -0.00741 2.10758 A24 2.01723 -0.00006 0.00000 -0.00642 -0.00647 2.01076 A25 1.91910 -0.00036 0.00000 -0.00621 -0.00765 1.91145 A26 1.56917 0.00006 0.00000 0.02143 0.02210 1.59127 A27 1.63909 0.00021 0.00000 -0.01551 -0.01507 1.62402 A28 2.08953 0.00015 0.00000 -0.00979 -0.00982 2.07971 A29 2.09360 -0.00045 0.00000 -0.00140 -0.00123 2.09237 A30 1.99464 0.00039 0.00000 0.01279 0.01281 2.00745 D1 -0.04044 0.00028 0.00000 0.03102 0.03109 -0.00935 D2 2.88061 0.00025 0.00000 0.02165 0.02143 2.90204 D3 -2.92130 0.00000 0.00000 0.02822 0.02857 -2.89273 D4 -0.00026 -0.00003 0.00000 0.01886 0.01891 0.01865 D5 -1.02993 -0.00019 0.00000 -0.00243 -0.00175 -1.03169 D6 -3.01324 -0.00055 0.00000 -0.00659 -0.00617 -3.01941 D7 0.61297 -0.00046 0.00000 -0.00858 -0.00835 0.60461 D8 1.84866 0.00015 0.00000 0.00116 0.00154 1.85020 D9 -0.13465 -0.00021 0.00000 -0.00300 -0.00287 -0.13752 D10 -2.79163 -0.00012 0.00000 -0.00498 -0.00506 -2.79669 D11 0.98235 0.00010 0.00000 0.00575 0.00516 0.98751 D12 3.00306 0.00006 0.00000 0.00530 0.00489 3.00795 D13 -0.54533 -0.00019 0.00000 -0.01108 -0.01122 -0.55654 D14 -1.93723 0.00012 0.00000 0.01564 0.01537 -1.92185 D15 0.08348 0.00008 0.00000 0.01519 0.01511 0.09859 D16 2.81828 -0.00017 0.00000 -0.00119 -0.00100 2.81728 D17 -0.73495 -0.00001 0.00000 -0.08118 -0.08145 -0.81641 D18 -2.86563 -0.00032 0.00000 -0.08539 -0.08548 -2.95112 D19 1.40067 -0.00026 0.00000 -0.07939 -0.07932 1.32135 D20 -2.93757 0.00014 0.00000 -0.08230 -0.08252 -3.02009 D21 1.21493 -0.00017 0.00000 -0.08651 -0.08655 1.12838 D22 -0.80195 -0.00011 0.00000 -0.08051 -0.08038 -0.88233 D23 1.36657 -0.00013 0.00000 -0.08661 -0.08679 1.27977 D24 -0.76411 -0.00044 0.00000 -0.09082 -0.09082 -0.85494 D25 -2.78099 -0.00038 0.00000 -0.08482 -0.08466 -2.86565 D26 0.98966 -0.00049 0.00000 -0.07848 -0.07820 0.91146 D27 3.11536 -0.00038 0.00000 -0.08138 -0.08121 3.03415 D28 -1.17225 0.00002 0.00000 -0.06741 -0.06736 -1.23962 D29 -3.10821 -0.00028 0.00000 -0.07811 -0.07789 3.09708 D30 -0.98251 -0.00017 0.00000 -0.08100 -0.08090 -1.06341 D31 1.01306 0.00023 0.00000 -0.06703 -0.06705 0.94601 D32 -1.11311 -0.00036 0.00000 -0.07969 -0.07950 -1.19261 D33 1.01259 -0.00025 0.00000 -0.08259 -0.08251 0.93008 D34 3.00816 0.00015 0.00000 -0.06862 -0.06867 2.93950 D35 -0.13731 0.00011 0.00000 0.08797 0.08807 -0.04924 D36 -1.91488 0.00020 0.00000 0.07005 0.07030 -1.84457 D37 1.73090 -0.00012 0.00000 0.06288 0.06280 1.79370 D38 1.64666 0.00047 0.00000 0.08545 0.08531 1.73197 D39 -0.13091 0.00056 0.00000 0.06753 0.06755 -0.06336 D40 -2.76831 0.00023 0.00000 0.06036 0.06004 -2.70827 D41 -1.87016 0.00007 0.00000 0.05754 0.05777 -1.81239 D42 2.63546 0.00016 0.00000 0.03962 0.04000 2.67546 D43 -0.00194 -0.00017 0.00000 0.03245 0.03250 0.03055 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.143239 0.001800 NO RMS Displacement 0.044558 0.001200 NO Predicted change in Energy=-2.857782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338259 -0.431197 0.682249 2 6 0 -1.349086 -0.427424 -0.725050 3 6 0 -0.499738 0.375095 -1.463306 4 6 0 -0.466510 0.362748 1.409715 5 6 0 1.573513 -0.281181 -0.674296 6 1 0 -0.443827 0.266761 -2.543747 7 6 0 1.528976 -0.320810 0.711247 8 1 0 2.043823 0.555790 -1.182271 9 1 0 1.497600 -1.191316 -1.257387 10 1 0 -0.408747 0.248893 2.489537 11 1 0 2.021282 0.463563 1.279341 12 1 0 1.445615 -1.273675 1.222096 13 1 0 -1.853108 -1.242961 1.194211 14 1 0 -1.887119 -1.227117 -1.231964 15 1 0 -0.185430 1.345659 1.048579 16 1 0 -0.182757 1.341373 -1.088915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407345 0.000000 3 C 2.440622 1.382191 0.000000 4 C 1.385461 2.441420 2.873240 0.000000 5 C 3.215764 2.926695 2.313353 2.986543 0.000000 6 H 3.419679 2.146869 1.087297 3.954692 2.804415 7 C 2.869506 3.218316 3.054283 2.221953 1.386825 8 H 3.986109 3.561965 2.565412 3.613507 1.086163 9 H 3.518816 2.995085 2.546646 3.658726 1.083561 10 H 2.143083 3.416900 3.955904 1.087343 3.770964 11 H 3.527553 4.021296 3.726323 2.493245 2.138186 12 H 2.958236 3.509683 3.703273 2.523748 2.144227 13 H 1.089098 2.145390 3.392951 2.132463 4.019710 14 H 2.144515 1.089013 2.132001 3.394741 3.630669 15 H 2.149519 2.764720 2.711153 1.084222 2.951065 16 H 2.759387 2.149736 1.083669 2.698402 2.426741 6 7 8 9 10 6 H 0.000000 7 C 3.851256 0.000000 8 H 2.850537 2.149164 0.000000 9 H 2.747699 2.152739 1.832044 0.000000 10 H 5.033437 2.691031 4.426224 4.443850 0.000000 11 H 4.553185 1.086433 2.463442 3.073737 2.723178 12 H 4.486035 1.084375 3.079899 2.481395 2.713536 13 H 4.270557 3.538659 4.906042 4.152137 2.447382 14 H 2.456733 4.033257 4.316658 3.385003 4.267758 15 H 3.759734 2.414561 3.251178 3.819204 1.824588 16 H 1.827425 2.988891 2.362947 3.044092 3.748320 11 12 13 14 15 11 H 0.000000 12 H 1.831029 0.000000 13 H 4.234427 3.298984 0.000000 14 H 4.943748 4.139045 2.426465 0.000000 15 H 2.387661 3.090522 3.082744 3.836117 0.000000 16 H 3.352160 3.851084 3.831647 3.085847 2.137501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245910 0.818099 -0.279951 2 6 0 1.390812 -0.581679 -0.295683 3 6 0 0.597756 -1.410261 0.475658 4 6 0 0.290971 1.446424 0.502866 5 6 0 -1.525868 -0.811228 -0.219311 6 1 0 0.647613 -2.489218 0.350841 7 6 0 -1.612785 0.572739 -0.238390 8 1 0 -1.964455 -1.375148 0.598849 9 1 0 -1.374065 -1.369575 -1.135450 10 1 0 0.133087 2.517582 0.402828 11 1 0 -2.174692 1.078642 0.541776 12 1 0 -1.556929 1.104641 -1.181697 13 1 0 1.727868 1.389808 -1.071783 14 1 0 1.992738 -1.022094 -1.089201 15 1 0 0.023389 1.044263 1.473538 16 1 0 0.224677 -1.083461 1.439168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3483306 3.4609150 2.2582165 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0680530872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001315 -0.000075 0.002895 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543747565 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374418 -0.000287126 -0.000381742 2 6 0.000303371 0.000132160 0.000810978 3 6 0.000832026 0.000134036 0.000507710 4 6 -0.000268336 -0.000714999 0.000506175 5 6 -0.001410657 0.000046606 -0.001443984 6 1 -0.000023549 -0.000076523 0.000120163 7 6 0.000739819 0.000826730 -0.000990728 8 1 0.000452646 -0.000195571 0.000226570 9 1 0.000396670 -0.000504822 0.000431971 10 1 -0.000116286 0.000277624 0.000151388 11 1 -0.000260436 -0.000022187 0.000593406 12 1 -0.000229861 -0.000096077 0.000006783 13 1 -0.000434552 0.000295191 -0.000086935 14 1 0.000094745 -0.000020259 -0.000201185 15 1 0.000081499 0.000051779 -0.000113465 16 1 -0.000531517 0.000153438 -0.000137104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443984 RMS 0.000487835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674173 RMS 0.000242539 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03277 0.00159 0.00941 0.01086 0.01321 Eigenvalues --- 0.02270 0.02292 0.02668 0.03187 0.03430 Eigenvalues --- 0.04026 0.04410 0.04776 0.04938 0.05798 Eigenvalues --- 0.06001 0.06432 0.06766 0.07157 0.08454 Eigenvalues --- 0.09398 0.09732 0.10116 0.11255 0.11375 Eigenvalues --- 0.15581 0.19639 0.20048 0.29992 0.33059 Eigenvalues --- 0.33389 0.33946 0.33966 0.34358 0.34523 Eigenvalues --- 0.35611 0.36858 0.36888 0.40012 0.45042 Eigenvalues --- 0.48079 0.48953 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D7 D10 1 0.57339 0.52724 0.26001 -0.19953 -0.18406 D16 D13 D41 A17 D40 1 0.16801 0.15722 0.15057 -0.13267 -0.13031 RFO step: Lambda0=5.885287776D-06 Lambda=-2.26869150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02318408 RMS(Int)= 0.00032193 Iteration 2 RMS(Cart)= 0.00036846 RMS(Int)= 0.00012461 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65950 -0.00051 0.00000 -0.00028 -0.00019 2.65930 R2 2.61814 -0.00017 0.00000 -0.00593 -0.00588 2.61226 R3 2.05810 -0.00006 0.00000 -0.00007 -0.00007 2.05802 R4 2.61196 -0.00007 0.00000 0.00136 0.00140 2.61337 R5 2.05794 0.00006 0.00000 0.00013 0.00013 2.05806 R6 4.37160 -0.00053 0.00000 -0.04745 -0.04748 4.32412 R7 2.05469 -0.00011 0.00000 0.00003 0.00003 2.05472 R8 2.04784 -0.00006 0.00000 0.00222 0.00222 2.05006 R9 4.19888 0.00020 0.00000 0.06969 0.06966 4.26855 R10 2.05478 0.00011 0.00000 -0.00031 -0.00031 2.05447 R11 2.04888 0.00010 0.00000 -0.00016 -0.00016 2.04873 R12 2.62072 0.00018 0.00000 -0.00207 -0.00215 2.61857 R13 2.05255 -0.00006 0.00000 -0.00011 -0.00011 2.05244 R14 2.04763 0.00016 0.00000 0.00065 0.00065 2.04828 R15 2.05306 0.00018 0.00000 -0.00009 -0.00009 2.05297 R16 2.04917 0.00011 0.00000 -0.00010 -0.00010 2.04907 A1 2.12746 -0.00017 0.00000 0.00085 0.00088 2.12834 A2 2.05830 -0.00006 0.00000 0.00023 0.00010 2.05840 A3 2.06889 0.00027 0.00000 0.00351 0.00341 2.07230 A4 2.13050 0.00051 0.00000 0.00057 0.00065 2.13115 A5 2.05703 -0.00004 0.00000 0.00126 0.00120 2.05823 A6 2.07297 -0.00045 0.00000 -0.00216 -0.00220 2.07077 A7 1.77606 -0.00002 0.00000 0.00434 0.00420 1.78026 A8 2.09960 -0.00006 0.00000 -0.00532 -0.00535 2.09425 A9 2.10939 -0.00005 0.00000 -0.00278 -0.00291 2.10649 A10 1.83855 -0.00015 0.00000 -0.00314 -0.00301 1.83554 A11 1.44343 0.00049 0.00000 0.01881 0.01881 1.46224 A12 2.00106 -0.00001 0.00000 0.00051 0.00046 2.00152 A13 1.79644 -0.00023 0.00000 -0.00822 -0.00836 1.78808 A14 2.08847 0.00007 0.00000 0.00987 0.00984 2.09831 A15 2.10335 -0.00004 0.00000 -0.00038 -0.00061 2.10274 A16 1.80519 0.00044 0.00000 0.00782 0.00795 1.81314 A17 1.51213 -0.00020 0.00000 -0.02299 -0.02305 1.48908 A18 1.99537 -0.00004 0.00000 0.00048 0.00047 1.99583 A19 1.89661 -0.00053 0.00000 0.00182 0.00138 1.89799 A20 1.58074 0.00034 0.00000 0.00937 0.00961 1.59036 A21 1.56276 0.00067 0.00000 0.02189 0.02218 1.58493 A22 2.09806 -0.00003 0.00000 -0.00479 -0.00491 2.09315 A23 2.10758 -0.00033 0.00000 -0.01298 -0.01310 2.09448 A24 2.01076 0.00020 0.00000 0.00576 0.00544 2.01620 A25 1.91145 0.00056 0.00000 -0.00062 -0.00110 1.91035 A26 1.59127 -0.00039 0.00000 -0.00634 -0.00611 1.58516 A27 1.62402 -0.00038 0.00000 -0.02582 -0.02564 1.59838 A28 2.07971 0.00039 0.00000 0.01790 0.01782 2.09754 A29 2.09237 -0.00020 0.00000 0.00085 0.00068 2.09305 A30 2.00745 -0.00011 0.00000 -0.00384 -0.00416 2.00329 D1 -0.00935 -0.00002 0.00000 0.01177 0.01177 0.00242 D2 2.90204 0.00000 0.00000 0.00985 0.00979 2.91183 D3 -2.89273 -0.00019 0.00000 -0.00912 -0.00905 -2.90178 D4 0.01865 -0.00016 0.00000 -0.01103 -0.01103 0.00763 D5 -1.03169 0.00033 0.00000 0.01262 0.01273 -1.01896 D6 -3.01941 -0.00008 0.00000 0.00378 0.00386 -3.01554 D7 0.60461 -0.00006 0.00000 -0.01986 -0.01983 0.58478 D8 1.85020 0.00046 0.00000 0.03316 0.03323 1.88342 D9 -0.13752 0.00004 0.00000 0.02432 0.02436 -0.11316 D10 -2.79669 0.00006 0.00000 0.00068 0.00067 -2.79602 D11 0.98751 0.00032 0.00000 0.01697 0.01684 1.00435 D12 3.00795 0.00008 0.00000 0.01352 0.01342 3.02137 D13 -0.55654 -0.00024 0.00000 -0.00728 -0.00729 -0.56384 D14 -1.92185 0.00024 0.00000 0.01847 0.01839 -1.90346 D15 0.09859 0.00000 0.00000 0.01502 0.01498 0.11356 D16 2.81728 -0.00032 0.00000 -0.00578 -0.00573 2.81154 D17 -0.81641 -0.00003 0.00000 -0.04317 -0.04327 -0.85968 D18 -2.95112 -0.00002 0.00000 -0.04222 -0.04223 -2.99335 D19 1.32135 -0.00023 0.00000 -0.04810 -0.04816 1.27319 D20 -3.02009 0.00011 0.00000 -0.03784 -0.03789 -3.05798 D21 1.12838 0.00013 0.00000 -0.03688 -0.03685 1.09153 D22 -0.88233 -0.00008 0.00000 -0.04276 -0.04278 -0.92511 D23 1.27977 0.00000 0.00000 -0.04301 -0.04302 1.23675 D24 -0.85494 0.00001 0.00000 -0.04205 -0.04198 -0.89691 D25 -2.86565 -0.00020 0.00000 -0.04793 -0.04791 -2.91356 D26 0.91146 -0.00027 0.00000 -0.04285 -0.04271 0.86875 D27 3.03415 0.00012 0.00000 -0.02624 -0.02620 3.00795 D28 -1.23962 -0.00004 0.00000 -0.03175 -0.03167 -1.27128 D29 3.09708 -0.00010 0.00000 -0.03199 -0.03192 3.06517 D30 -1.06341 0.00029 0.00000 -0.01538 -0.01541 -1.07881 D31 0.94601 0.00013 0.00000 -0.02090 -0.02087 0.92514 D32 -1.19261 -0.00016 0.00000 -0.03658 -0.03660 -1.22921 D33 0.93008 0.00022 0.00000 -0.01996 -0.02009 0.90999 D34 2.93950 0.00006 0.00000 -0.02548 -0.02555 2.91395 D35 -0.04924 0.00026 0.00000 0.04659 0.04656 -0.00267 D36 -1.84457 0.00019 0.00000 0.04610 0.04616 -1.79841 D37 1.79370 0.00006 0.00000 0.01385 0.01375 1.80745 D38 1.73197 0.00032 0.00000 0.05726 0.05717 1.78914 D39 -0.06336 0.00026 0.00000 0.05677 0.05676 -0.00660 D40 -2.70827 0.00013 0.00000 0.02452 0.02435 -2.68392 D41 -1.81239 -0.00008 0.00000 0.02394 0.02404 -1.78835 D42 2.67546 -0.00014 0.00000 0.02345 0.02364 2.69910 D43 0.03055 -0.00028 0.00000 -0.00880 -0.00877 0.02178 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.070840 0.001800 NO RMS Displacement 0.023186 0.001200 NO Predicted change in Energy=-1.162707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342162 -0.439346 0.683207 2 6 0 -1.340951 -0.424588 -0.723958 3 6 0 -0.484371 0.382830 -1.449805 4 6 0 -0.487643 0.355835 1.423733 5 6 0 1.565316 -0.294157 -0.690565 6 1 0 -0.433003 0.286727 -2.531644 7 6 0 1.545928 -0.304257 0.694948 8 1 0 2.053613 0.518952 -1.219757 9 1 0 1.479033 -1.224108 -1.240651 10 1 0 -0.428660 0.238769 2.502983 11 1 0 2.023226 0.495898 1.253676 12 1 0 1.464764 -1.245060 1.227913 13 1 0 -1.869478 -1.249697 1.184522 14 1 0 -1.873575 -1.220288 -1.242872 15 1 0 -0.199676 1.337213 1.064107 16 1 0 -0.176134 1.349479 -1.065796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407242 0.000000 3 C 2.441622 1.382934 0.000000 4 C 1.382351 2.439215 2.873667 0.000000 5 C 3.218968 2.909385 2.288226 3.017845 0.000000 6 H 3.418920 2.144311 1.087313 3.956358 2.778539 7 C 2.891271 3.218982 3.032189 2.258818 1.385685 8 H 4.008852 3.557970 2.552022 3.670508 1.086105 9 H 3.503744 2.976326 2.545771 3.669193 1.083904 10 H 2.146139 3.418401 3.955804 1.087181 3.802459 11 H 3.539202 4.009491 3.689124 2.520516 2.148008 12 H 2.970642 3.514970 3.690437 2.532410 2.143568 13 H 1.089058 2.145330 3.394605 2.131765 4.028252 14 H 2.145238 1.089081 2.131360 3.393486 3.603989 15 H 2.146281 2.757468 2.704007 1.084139 2.975809 16 H 2.760168 2.149643 1.084843 2.698540 2.423837 6 7 8 9 10 6 H 0.000000 7 C 3.830969 0.000000 8 H 2.821034 2.145113 0.000000 9 H 2.757746 2.144095 1.835439 0.000000 10 H 5.034857 2.731824 4.483188 4.449056 0.000000 11 H 4.517240 1.086387 2.473728 3.078349 2.763806 12 H 4.481312 1.084320 3.074015 2.468694 2.722610 13 H 4.270123 3.577504 4.929434 4.134567 2.455571 14 H 2.450974 4.035747 4.295147 3.352611 4.271774 15 H 3.753317 2.424425 3.311027 3.832798 1.824657 16 H 1.828698 2.966573 2.384376 3.064881 3.746148 11 12 13 14 15 11 H 0.000000 12 H 1.828517 0.000000 13 H 4.266735 3.334527 0.000000 14 H 4.935899 4.153300 2.427575 0.000000 15 H 2.384332 3.076577 3.081370 3.829478 0.000000 16 H 3.308433 3.832137 3.832370 3.084860 2.130069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300365 0.737541 -0.290449 2 6 0 1.343428 -0.669042 -0.290623 3 6 0 0.491436 -1.430578 0.488274 4 6 0 0.404223 1.441762 0.491789 5 6 0 -1.564709 -0.728546 -0.229635 6 1 0 0.476687 -2.512338 0.379517 7 6 0 -1.589032 0.656916 -0.224598 8 1 0 -2.055076 -1.282020 0.565872 9 1 0 -1.439052 -1.265066 -1.163019 10 1 0 0.313832 2.519881 0.384775 11 1 0 -2.102600 1.191248 0.569741 12 1 0 -1.502578 1.202805 -1.157486 13 1 0 1.830539 1.264349 -1.082558 14 1 0 1.910911 -1.161892 -1.078760 15 1 0 0.104672 1.062153 1.462111 16 1 0 0.148398 -1.067439 1.451258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3421797 3.4559866 2.2552363 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9845583244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 0.002678 -0.000389 0.031468 Ang= 3.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543859784 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616064 -0.000428546 -0.000128254 2 6 0.000156618 0.000339567 -0.000402663 3 6 -0.000137383 0.000415075 0.000739424 4 6 0.000492077 0.000603158 0.000417587 5 6 -0.000169944 0.000070032 0.000545325 6 1 0.000353141 0.000026608 0.000084393 7 6 0.000561459 -0.000550208 0.000572709 8 1 -0.000375077 -0.000027548 -0.000472955 9 1 0.000424321 0.000081200 -0.000271529 10 1 -0.000370098 -0.000142042 0.000092444 11 1 0.000143703 0.000314645 -0.000492002 12 1 -0.000422847 -0.000096963 -0.000075182 13 1 0.000039862 -0.000065983 -0.000018663 14 1 0.000054422 -0.000044436 0.000001916 15 1 0.000271068 -0.000004344 -0.000039690 16 1 -0.000405255 -0.000490215 -0.000552860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739424 RMS 0.000352159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746814 RMS 0.000183849 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03283 0.00109 0.00877 0.01086 0.01324 Eigenvalues --- 0.02284 0.02332 0.02676 0.03188 0.03434 Eigenvalues --- 0.04078 0.04419 0.04767 0.04967 0.05792 Eigenvalues --- 0.06006 0.06453 0.06767 0.07152 0.08451 Eigenvalues --- 0.09384 0.09738 0.10122 0.11278 0.11418 Eigenvalues --- 0.15578 0.19653 0.20051 0.29999 0.33059 Eigenvalues --- 0.33389 0.33945 0.33967 0.34358 0.34523 Eigenvalues --- 0.35621 0.36858 0.36888 0.40011 0.45044 Eigenvalues --- 0.48088 0.48941 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D7 D10 1 0.57107 0.53006 0.26019 -0.20124 -0.18538 D16 D13 D41 A17 D40 1 0.16637 0.15522 0.14888 -0.13352 -0.13086 RFO step: Lambda0=1.472039169D-07 Lambda=-7.10041129D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01648066 RMS(Int)= 0.00015529 Iteration 2 RMS(Cart)= 0.00017905 RMS(Int)= 0.00004488 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65930 0.00019 0.00000 0.00068 0.00067 2.65997 R2 2.61226 0.00072 0.00000 0.00091 0.00090 2.61317 R3 2.05802 0.00002 0.00000 0.00018 0.00018 2.05820 R4 2.61337 -0.00031 0.00000 -0.00036 -0.00036 2.61300 R5 2.05806 0.00000 0.00000 -0.00010 -0.00010 2.05796 R6 4.32412 -0.00005 0.00000 -0.03402 -0.03402 4.29010 R7 2.05472 -0.00007 0.00000 0.00005 0.00005 2.05477 R8 2.05006 -0.00075 0.00000 -0.00125 -0.00125 2.04881 R9 4.26855 0.00028 0.00000 0.03680 0.03680 4.30535 R10 2.05447 0.00009 0.00000 0.00011 0.00011 2.05458 R11 2.04873 0.00008 0.00000 -0.00033 -0.00033 2.04839 R12 2.61857 0.00014 0.00000 0.00132 0.00132 2.61989 R13 2.05244 0.00004 0.00000 0.00047 0.00047 2.05291 R14 2.04828 0.00004 0.00000 0.00110 0.00110 2.04938 R15 2.05297 0.00004 0.00000 -0.00022 -0.00022 2.05275 R16 2.04907 0.00008 0.00000 -0.00059 -0.00059 2.04848 A1 2.12834 -0.00014 0.00000 0.00310 0.00313 2.13147 A2 2.05840 0.00008 0.00000 -0.00004 -0.00007 2.05833 A3 2.07230 0.00005 0.00000 -0.00180 -0.00182 2.07048 A4 2.13115 0.00009 0.00000 -0.00256 -0.00253 2.12862 A5 2.05823 -0.00008 0.00000 -0.00005 -0.00008 2.05815 A6 2.07077 -0.00002 0.00000 0.00163 0.00161 2.07238 A7 1.78026 0.00005 0.00000 0.00311 0.00305 1.78331 A8 2.09425 0.00010 0.00000 0.00111 0.00109 2.09534 A9 2.10649 0.00006 0.00000 -0.00123 -0.00128 2.10521 A10 1.83554 -0.00028 0.00000 -0.00757 -0.00750 1.82804 A11 1.46224 0.00021 0.00000 0.01507 0.01505 1.47729 A12 2.00152 -0.00016 0.00000 -0.00436 -0.00434 1.99718 A13 1.78808 -0.00004 0.00000 -0.00236 -0.00241 1.78567 A14 2.09831 -0.00015 0.00000 -0.00363 -0.00365 2.09466 A15 2.10274 0.00006 0.00000 0.00391 0.00388 2.10662 A16 1.81314 0.00024 0.00000 0.00593 0.00599 1.81913 A17 1.48908 -0.00016 0.00000 -0.01359 -0.01359 1.47549 A18 1.99583 0.00009 0.00000 0.00433 0.00434 2.00017 A19 1.89799 0.00015 0.00000 0.00862 0.00848 1.90647 A20 1.59036 -0.00026 0.00000 -0.01373 -0.01367 1.57669 A21 1.58493 -0.00003 0.00000 0.01294 0.01296 1.59789 A22 2.09315 0.00023 0.00000 0.00582 0.00583 2.09898 A23 2.09448 0.00008 0.00000 -0.00044 -0.00052 2.09396 A24 2.01620 -0.00027 0.00000 -0.00951 -0.00946 2.00674 A25 1.91035 -0.00013 0.00000 -0.00854 -0.00868 1.90167 A26 1.58516 0.00008 0.00000 0.00524 0.00525 1.59041 A27 1.59838 0.00004 0.00000 -0.00896 -0.00891 1.58946 A28 2.09754 -0.00023 0.00000 -0.00835 -0.00838 2.08916 A29 2.09305 0.00000 0.00000 0.00273 0.00269 2.09574 A30 2.00329 0.00026 0.00000 0.01210 0.01210 2.01539 D1 0.00242 -0.00015 0.00000 0.00871 0.00870 0.01113 D2 2.91183 -0.00018 0.00000 0.00406 0.00402 2.91585 D3 -2.90178 -0.00008 0.00000 0.00286 0.00289 -2.89889 D4 0.00763 -0.00011 0.00000 -0.00179 -0.00180 0.00583 D5 -1.01896 0.00009 0.00000 0.00597 0.00606 -1.01290 D6 -3.01554 -0.00012 0.00000 0.00207 0.00213 -3.01342 D7 0.58478 -0.00011 0.00000 -0.01059 -0.01057 0.57421 D8 1.88342 0.00002 0.00000 0.01210 0.01215 1.89557 D9 -0.11316 -0.00018 0.00000 0.00820 0.00821 -0.10495 D10 -2.79602 -0.00018 0.00000 -0.00446 -0.00449 -2.80051 D11 1.00435 0.00009 0.00000 0.00496 0.00487 1.00922 D12 3.02137 -0.00018 0.00000 -0.00173 -0.00179 3.01958 D13 -0.56384 -0.00021 0.00000 -0.01443 -0.01446 -0.57830 D14 -1.90346 0.00013 0.00000 0.00986 0.00982 -1.89364 D15 0.11356 -0.00014 0.00000 0.00317 0.00316 0.11672 D16 2.81154 -0.00016 0.00000 -0.00953 -0.00951 2.80203 D17 -0.85968 -0.00003 0.00000 -0.02680 -0.02692 -0.88660 D18 -2.99335 -0.00021 0.00000 -0.02947 -0.02953 -3.02287 D19 1.27319 0.00007 0.00000 -0.01998 -0.01997 1.25322 D20 -3.05798 -0.00004 0.00000 -0.02610 -0.02619 -3.08418 D21 1.09153 -0.00021 0.00000 -0.02878 -0.02880 1.06273 D22 -0.92511 0.00007 0.00000 -0.01929 -0.01925 -0.94436 D23 1.23675 0.00007 0.00000 -0.02532 -0.02536 1.21139 D24 -0.89691 -0.00010 0.00000 -0.02799 -0.02797 -0.92488 D25 -2.91356 0.00018 0.00000 -0.01850 -0.01841 -2.93198 D26 0.86875 0.00002 0.00000 -0.02825 -0.02816 0.84059 D27 3.00795 -0.00023 0.00000 -0.03716 -0.03712 2.97083 D28 -1.27128 0.00004 0.00000 -0.02511 -0.02511 -1.29639 D29 3.06517 -0.00006 0.00000 -0.03076 -0.03069 3.03447 D30 -1.07881 -0.00031 0.00000 -0.03967 -0.03966 -1.11847 D31 0.92514 -0.00004 0.00000 -0.02762 -0.02764 0.89750 D32 -1.22921 0.00000 0.00000 -0.02936 -0.02932 -1.25853 D33 0.90999 -0.00025 0.00000 -0.03827 -0.03829 0.87171 D34 2.91395 0.00001 0.00000 -0.02622 -0.02627 2.88768 D35 -0.00267 -0.00011 0.00000 0.02858 0.02860 0.02592 D36 -1.79841 -0.00001 0.00000 0.03191 0.03192 -1.76649 D37 1.80745 -0.00015 0.00000 0.01288 0.01287 1.82032 D38 1.78914 -0.00023 0.00000 0.01997 0.01996 1.80910 D39 -0.00660 -0.00012 0.00000 0.02329 0.02328 0.01668 D40 -2.68392 -0.00027 0.00000 0.00427 0.00423 -2.67969 D41 -1.78835 -0.00020 0.00000 0.00690 0.00693 -1.78142 D42 2.69910 -0.00010 0.00000 0.01023 0.01025 2.70935 D43 0.02178 -0.00024 0.00000 -0.00880 -0.00880 0.01298 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.051808 0.001800 NO RMS Displacement 0.016478 0.001200 NO Predicted change in Energy=-3.623343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345369 -0.441608 0.680835 2 6 0 -1.338514 -0.420565 -0.726588 3 6 0 -0.473457 0.386495 -1.442344 4 6 0 -0.497837 0.351665 1.432249 5 6 0 1.555512 -0.303800 -0.693554 6 1 0 -0.414296 0.296498 -2.524334 7 6 0 1.557253 -0.296750 0.692811 8 1 0 2.038957 0.497165 -1.245730 9 1 0 1.467393 -1.241894 -1.230514 10 1 0 -0.446538 0.223402 2.510676 11 1 0 2.031225 0.522252 1.226261 12 1 0 1.482755 -1.229009 1.240916 13 1 0 -1.876814 -1.252929 1.176392 14 1 0 -1.869660 -1.213522 -1.251070 15 1 0 -0.200729 1.332746 1.079856 16 1 0 -0.173652 1.354055 -1.055822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407597 0.000000 3 C 2.440056 1.382743 0.000000 4 C 1.382828 2.442059 2.874907 0.000000 5 C 3.212950 2.896569 2.270222 3.027361 0.000000 6 H 3.418305 2.144819 1.087337 3.957849 2.755405 7 C 2.906259 3.227304 3.024813 2.278291 1.386384 8 H 4.005822 3.538226 2.522524 3.691621 1.086353 9 H 3.493614 2.966755 2.542326 3.673127 1.084486 10 H 2.144400 3.419092 3.956474 1.087239 3.814870 11 H 3.553576 4.007201 3.662418 2.543165 2.143445 12 H 2.988641 3.533300 3.692763 2.541237 2.145573 13 H 1.089152 2.145676 3.393361 2.131141 4.022239 14 H 2.145458 1.089026 2.132141 3.395866 3.587509 15 H 2.148896 2.762589 2.707631 1.083963 2.984569 16 H 2.759221 2.148156 1.084183 2.701921 2.422752 6 7 8 9 10 6 H 0.000000 7 C 3.819551 0.000000 8 H 2.773724 2.149484 0.000000 9 H 2.753429 2.144889 1.830640 0.000000 10 H 5.035644 2.755063 4.512562 4.450474 0.000000 11 H 4.483135 1.086270 2.472130 3.076664 2.806838 12 H 4.483646 1.084010 3.077734 2.471511 2.728362 13 H 4.270252 3.597353 4.925725 4.120320 2.450624 14 H 2.453456 4.045106 4.266587 3.337237 4.270921 15 H 3.756276 2.428078 3.335077 3.840470 1.827105 16 H 1.825613 2.962922 2.380328 3.076117 3.751366 11 12 13 14 15 11 H 0.000000 12 H 1.835198 0.000000 13 H 4.292613 3.360274 0.000000 14 H 4.936293 4.177191 2.427792 0.000000 15 H 2.379065 3.069633 3.082904 3.834323 0.000000 16 H 3.280439 3.832872 3.831436 3.083345 2.135956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318543 0.707284 -0.294303 2 6 0 1.326883 -0.700266 -0.286369 3 6 0 0.451273 -1.433027 0.493596 4 6 0 0.444426 1.441861 0.485781 5 6 0 -1.569267 -0.699957 -0.237111 6 1 0 0.406287 -2.514700 0.392292 7 6 0 -1.586621 0.686178 -0.217355 8 1 0 -2.065073 -1.264928 0.547202 9 1 0 -1.453322 -1.227029 -1.177781 10 1 0 0.384118 2.520828 0.366275 11 1 0 -2.085473 1.206652 0.595194 12 1 0 -1.496518 1.243854 -1.142534 13 1 0 1.863206 1.216264 -1.088364 14 1 0 1.882184 -1.211395 -1.071459 15 1 0 0.128469 1.076985 1.456354 16 1 0 0.124702 -1.058968 1.457382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390880 3.4545509 2.2537121 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9291997109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001156 -0.000097 0.010492 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543874731 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347803 0.000354671 0.000198590 2 6 -0.000010063 -0.000114109 0.000446303 3 6 -0.000196982 0.000457186 -0.000060239 4 6 0.000059259 -0.000459136 -0.000094231 5 6 0.000182193 -0.000623933 -0.000039529 6 1 0.000095023 -0.000147025 -0.000003287 7 6 0.000080896 0.000538521 -0.001542710 8 1 -0.000008062 0.000170090 0.000447438 9 1 0.000054227 0.000048080 0.000101426 10 1 -0.000109164 0.000195142 0.000016830 11 1 -0.000011899 -0.000287798 0.000501514 12 1 -0.000076810 0.000128608 0.000179016 13 1 0.000050406 -0.000043992 -0.000084285 14 1 0.000162516 -0.000112329 -0.000028271 15 1 0.000075083 -0.000003060 0.000017322 16 1 0.000001181 -0.000100916 -0.000055889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542710 RMS 0.000318166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631522 RMS 0.000134747 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03286 0.00133 0.00865 0.01097 0.01328 Eigenvalues --- 0.02283 0.02333 0.02680 0.03188 0.03455 Eigenvalues --- 0.04138 0.04418 0.04775 0.05003 0.05790 Eigenvalues --- 0.06009 0.06454 0.06764 0.07151 0.08450 Eigenvalues --- 0.09380 0.09744 0.10121 0.11276 0.11426 Eigenvalues --- 0.15562 0.19643 0.20056 0.29998 0.33059 Eigenvalues --- 0.33389 0.33945 0.33966 0.34358 0.34523 Eigenvalues --- 0.35613 0.36858 0.36888 0.40007 0.45055 Eigenvalues --- 0.48090 0.48948 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D7 D10 1 -0.56287 -0.53856 -0.26279 0.20366 0.18634 D16 D13 D41 A17 D40 1 -0.16428 -0.15214 -0.15076 0.13621 0.12883 RFO step: Lambda0=1.013739522D-06 Lambda=-2.86276972D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00766310 RMS(Int)= 0.00003545 Iteration 2 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65997 -0.00018 0.00000 -0.00046 -0.00046 2.65951 R2 2.61317 -0.00019 0.00000 0.00000 0.00000 2.61316 R3 2.05820 -0.00003 0.00000 -0.00011 -0.00011 2.05809 R4 2.61300 0.00020 0.00000 0.00056 0.00056 2.61357 R5 2.05796 0.00002 0.00000 0.00006 0.00006 2.05802 R6 4.29010 0.00013 0.00000 0.00738 0.00737 4.29747 R7 2.05477 0.00002 0.00000 0.00003 0.00003 2.05480 R8 2.04881 -0.00011 0.00000 -0.00019 -0.00019 2.04862 R9 4.30535 0.00011 0.00000 -0.01132 -0.01132 4.29403 R10 2.05458 -0.00001 0.00000 0.00004 0.00004 2.05462 R11 2.04839 0.00001 0.00000 0.00014 0.00014 2.04853 R12 2.61989 -0.00063 0.00000 -0.00096 -0.00096 2.61893 R13 2.05291 -0.00010 0.00000 -0.00018 -0.00018 2.05273 R14 2.04938 -0.00010 0.00000 -0.00047 -0.00047 2.04892 R15 2.05275 0.00002 0.00000 0.00012 0.00012 2.05288 R16 2.04848 -0.00001 0.00000 0.00034 0.00034 2.04882 A1 2.13147 -0.00012 0.00000 -0.00146 -0.00146 2.13002 A2 2.05833 -0.00002 0.00000 -0.00011 -0.00012 2.05822 A3 2.07048 0.00011 0.00000 0.00076 0.00076 2.07123 A4 2.12862 0.00007 0.00000 0.00101 0.00101 2.12964 A5 2.05815 0.00001 0.00000 0.00013 0.00012 2.05827 A6 2.07238 -0.00008 0.00000 -0.00090 -0.00090 2.07148 A7 1.78331 0.00000 0.00000 0.00003 0.00001 1.78333 A8 2.09534 0.00007 0.00000 -0.00063 -0.00064 2.09471 A9 2.10521 -0.00004 0.00000 0.00035 0.00036 2.10557 A10 1.82804 -0.00017 0.00000 0.00055 0.00056 1.82860 A11 1.47729 0.00007 0.00000 -0.00292 -0.00293 1.47436 A12 1.99718 0.00001 0.00000 0.00132 0.00132 1.99850 A13 1.78567 0.00002 0.00000 0.00021 0.00019 1.78586 A14 2.09466 -0.00007 0.00000 0.00097 0.00096 2.09562 A15 2.10662 0.00009 0.00000 -0.00105 -0.00105 2.10557 A16 1.81913 0.00017 0.00000 0.00047 0.00048 1.81961 A17 1.47549 -0.00013 0.00000 0.00346 0.00345 1.47894 A18 2.00017 -0.00004 0.00000 -0.00176 -0.00176 1.99841 A19 1.90647 -0.00023 0.00000 -0.00309 -0.00312 1.90334 A20 1.57669 0.00017 0.00000 0.00551 0.00552 1.58221 A21 1.59789 0.00013 0.00000 -0.00266 -0.00265 1.59524 A22 2.09898 -0.00021 0.00000 -0.00376 -0.00376 2.09522 A23 2.09396 0.00003 0.00000 0.00033 0.00034 2.09429 A24 2.00674 0.00016 0.00000 0.00393 0.00393 2.01067 A25 1.90167 0.00029 0.00000 0.00361 0.00358 1.90525 A26 1.59041 -0.00019 0.00000 -0.00263 -0.00263 1.58779 A27 1.58946 -0.00023 0.00000 0.00201 0.00202 1.59149 A28 2.08916 0.00023 0.00000 0.00444 0.00444 2.09360 A29 2.09574 0.00004 0.00000 -0.00072 -0.00072 2.09501 A30 2.01539 -0.00025 0.00000 -0.00548 -0.00548 2.00991 D1 0.01113 -0.00012 0.00000 -0.00593 -0.00593 0.00519 D2 2.91585 -0.00015 0.00000 -0.00490 -0.00491 2.91094 D3 -2.89889 0.00001 0.00000 -0.00201 -0.00201 -2.90089 D4 0.00583 -0.00002 0.00000 -0.00098 -0.00098 0.00485 D5 -1.01290 0.00020 0.00000 0.00031 0.00033 -1.01257 D6 -3.01342 0.00001 0.00000 -0.00092 -0.00090 -3.01432 D7 0.57421 0.00008 0.00000 0.00429 0.00430 0.57851 D8 1.89557 0.00005 0.00000 -0.00375 -0.00374 1.89183 D9 -0.10495 -0.00014 0.00000 -0.00498 -0.00497 -0.10992 D10 -2.80051 -0.00007 0.00000 0.00023 0.00022 -2.80028 D11 1.00922 0.00013 0.00000 0.00025 0.00023 1.00945 D12 3.01958 -0.00005 0.00000 0.00064 0.00063 3.02021 D13 -0.57830 0.00005 0.00000 0.00362 0.00361 -0.57469 D14 -1.89364 0.00014 0.00000 -0.00093 -0.00094 -1.89458 D15 0.11672 -0.00003 0.00000 -0.00054 -0.00054 0.11618 D16 2.80203 0.00006 0.00000 0.00244 0.00244 2.80447 D17 -0.88660 0.00000 0.00000 0.01251 0.01249 -0.87410 D18 -3.02287 0.00020 0.00000 0.01499 0.01499 -3.00789 D19 1.25322 0.00003 0.00000 0.01094 0.01094 1.26415 D20 -3.08418 -0.00001 0.00000 0.01296 0.01295 -3.07123 D21 1.06273 0.00020 0.00000 0.01544 0.01544 1.07817 D22 -0.94436 0.00003 0.00000 0.01139 0.01139 -0.93297 D23 1.21139 -0.00003 0.00000 0.01230 0.01229 1.22369 D24 -0.92488 0.00017 0.00000 0.01479 0.01479 -0.91010 D25 -2.93198 0.00000 0.00000 0.01073 0.01073 -2.92124 D26 0.84059 0.00000 0.00000 0.01274 0.01275 0.85334 D27 2.97083 0.00025 0.00000 0.01731 0.01732 2.98815 D28 -1.29639 -0.00001 0.00000 0.01181 0.01181 -1.28457 D29 3.03447 0.00001 0.00000 0.01413 0.01414 3.04861 D30 -1.11847 0.00025 0.00000 0.01871 0.01871 -1.09976 D31 0.89750 -0.00001 0.00000 0.01320 0.01320 0.91070 D32 -1.25853 -0.00006 0.00000 0.01313 0.01314 -1.24539 D33 0.87171 0.00018 0.00000 0.01771 0.01771 0.88941 D34 2.88768 -0.00008 0.00000 0.01220 0.01220 2.89988 D35 0.02592 0.00006 0.00000 -0.01377 -0.01377 0.01216 D36 -1.76649 -0.00001 0.00000 -0.01501 -0.01501 -1.78150 D37 1.82032 -0.00001 0.00000 -0.00917 -0.00917 1.81115 D38 1.80910 0.00003 0.00000 -0.01075 -0.01075 1.79835 D39 0.01668 -0.00004 0.00000 -0.01200 -0.01200 0.00468 D40 -2.67969 -0.00005 0.00000 -0.00615 -0.00616 -2.68585 D41 -1.78142 0.00004 0.00000 -0.00849 -0.00849 -1.78991 D42 2.70935 -0.00003 0.00000 -0.00974 -0.00974 2.69962 D43 0.01298 -0.00003 0.00000 -0.00389 -0.00389 0.00908 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.025712 0.001800 NO RMS Displacement 0.007664 0.001200 NO Predicted change in Energy=-1.387906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345246 -0.439519 0.682766 2 6 0 -1.338784 -0.422825 -0.724473 3 6 0 -0.476570 0.384174 -1.444291 4 6 0 -0.494260 0.354213 1.429773 5 6 0 1.558636 -0.298942 -0.694005 6 1 0 -0.419113 0.290150 -2.526047 7 6 0 1.552589 -0.300953 0.691857 8 1 0 2.043035 0.509168 -1.234632 9 1 0 1.475104 -1.233250 -1.237756 10 1 0 -0.441761 0.231519 2.508810 11 1 0 2.028944 0.508646 1.237532 12 1 0 1.472859 -1.237145 1.232833 13 1 0 -1.875859 -1.249768 1.180831 14 1 0 -1.868576 -1.218351 -1.246494 15 1 0 -0.198412 1.334488 1.073871 16 1 0 -0.176359 1.352598 -1.060536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407352 0.000000 3 C 2.440787 1.383040 0.000000 4 C 1.382826 2.440857 2.874275 0.000000 5 C 3.216798 2.900227 2.274124 3.025132 0.000000 6 H 3.418569 2.144714 1.087353 3.957052 2.759510 7 C 2.901160 3.221937 3.024899 2.272301 1.385877 8 H 4.007102 3.544795 2.531401 3.682516 1.086260 9 H 3.503254 2.972914 2.543178 3.676159 1.084240 10 H 2.144998 3.418616 3.956201 1.087259 3.813267 11 H 3.548513 4.007330 3.672230 2.535225 2.145746 12 H 2.980016 3.521292 3.687268 2.537866 2.144828 13 H 1.089093 2.145336 3.393972 2.131559 4.026765 14 H 2.145343 1.089058 2.131875 3.394717 3.591147 15 H 2.148324 2.760913 2.705847 1.084036 2.980050 16 H 2.759906 2.148557 1.084085 2.701753 2.423249 6 7 8 9 10 6 H 0.000000 7 C 3.819936 0.000000 8 H 2.788887 2.146670 0.000000 9 H 2.751090 2.144432 1.832642 0.000000 10 H 5.035250 2.749960 4.501628 4.456084 0.000000 11 H 4.495025 1.086336 2.472204 3.077011 2.792370 12 H 4.476758 1.084190 3.076214 2.470593 2.729626 13 H 4.270176 3.590766 4.928088 4.132650 2.452423 14 H 2.452300 4.037721 4.276115 3.343725 4.270859 15 H 3.754831 2.426233 3.321809 3.838953 1.826147 16 H 1.826321 2.965530 2.380628 3.073328 3.750665 11 12 13 14 15 11 H 0.000000 12 H 1.832223 0.000000 13 H 4.282840 3.349145 0.000000 14 H 4.933920 4.160841 2.427539 0.000000 15 H 2.381158 3.071110 3.082799 3.832823 0.000000 16 H 3.294955 3.832261 3.832015 3.083498 2.134597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318083 0.709697 -0.292127 2 6 0 1.327278 -0.697621 -0.288381 3 6 0 0.454615 -1.434557 0.491479 4 6 0 0.440229 1.439680 0.488068 5 6 0 -1.572411 -0.700725 -0.232605 6 1 0 0.411720 -2.515960 0.386297 7 6 0 -1.582122 0.685076 -0.221877 8 1 0 -2.069458 -1.254273 0.558907 9 1 0 -1.460766 -1.234744 -1.169587 10 1 0 0.378325 2.519163 0.373983 11 1 0 -2.083549 1.217791 0.581187 12 1 0 -1.486602 1.235644 -1.150972 13 1 0 1.861864 1.221225 -1.085074 14 1 0 1.881524 -1.206217 -1.075902 15 1 0 0.125520 1.071335 1.457817 16 1 0 0.127387 -1.063260 1.456000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405454 3.4561854 2.2547814 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9638103616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000067 -0.000319 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543891245 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203847 0.000053061 0.000014723 2 6 0.000033590 0.000102572 0.000039875 3 6 -0.000226052 0.000098204 0.000129003 4 6 0.000148183 -0.000038162 0.000046464 5 6 0.000039450 -0.000110708 0.000023389 6 1 0.000152086 -0.000071566 0.000040439 7 6 0.000176613 -0.000052467 -0.000139562 8 1 -0.000064854 0.000014008 0.000010846 9 1 0.000072352 0.000069953 -0.000075024 10 1 -0.000126814 0.000044520 0.000020433 11 1 -0.000027531 -0.000002859 0.000027508 12 1 -0.000094512 0.000025789 0.000013664 13 1 0.000019432 -0.000034015 -0.000027715 14 1 0.000076793 -0.000060496 -0.000000814 15 1 0.000083534 -0.000007904 -0.000006710 16 1 -0.000058423 -0.000029929 -0.000116520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226052 RMS 0.000084822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160267 RMS 0.000046748 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03253 0.00086 0.00830 0.01106 0.01328 Eigenvalues --- 0.02221 0.02323 0.02675 0.03186 0.03388 Eigenvalues --- 0.04204 0.04410 0.04744 0.05071 0.05791 Eigenvalues --- 0.06012 0.06332 0.06764 0.07151 0.08437 Eigenvalues --- 0.09359 0.09691 0.10116 0.11275 0.11421 Eigenvalues --- 0.15559 0.19637 0.20043 0.29977 0.33059 Eigenvalues --- 0.33389 0.33944 0.33967 0.34358 0.34522 Eigenvalues --- 0.35617 0.36859 0.36888 0.40008 0.45068 Eigenvalues --- 0.48092 0.48955 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D7 D10 1 -0.56490 -0.53735 -0.25631 0.20428 0.18774 D16 D13 D41 A17 D40 1 -0.16440 -0.15208 -0.14280 0.13560 0.13548 RFO step: Lambda0=3.046069243D-07 Lambda=-1.07487021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044947 RMS(Int)= 0.00005694 Iteration 2 RMS(Cart)= 0.00007140 RMS(Int)= 0.00001879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65951 -0.00003 0.00000 -0.00052 -0.00051 2.65900 R2 2.61316 0.00008 0.00000 0.00076 0.00077 2.61393 R3 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05808 R4 2.61357 -0.00007 0.00000 -0.00036 -0.00035 2.61322 R5 2.05802 0.00001 0.00000 0.00004 0.00004 2.05806 R6 4.29747 0.00003 0.00000 0.00370 0.00369 4.30116 R7 2.05480 -0.00003 0.00000 -0.00009 -0.00009 2.05471 R8 2.04862 -0.00008 0.00000 0.00037 0.00037 2.04899 R9 4.29403 0.00008 0.00000 -0.00936 -0.00937 4.28466 R10 2.05462 0.00001 0.00000 0.00010 0.00010 2.05472 R11 2.04853 0.00002 0.00000 0.00002 0.00002 2.04855 R12 2.61893 -0.00002 0.00000 0.00077 0.00076 2.61969 R13 2.05273 -0.00002 0.00000 0.00011 0.00011 2.05285 R14 2.04892 -0.00003 0.00000 -0.00006 -0.00006 2.04885 R15 2.05288 0.00000 0.00000 -0.00013 -0.00013 2.05274 R16 2.04882 -0.00001 0.00000 -0.00003 -0.00003 2.04879 A1 2.13002 -0.00004 0.00000 -0.00033 -0.00034 2.12967 A2 2.05822 0.00000 0.00000 0.00023 0.00024 2.05845 A3 2.07123 0.00003 0.00000 -0.00019 -0.00019 2.07105 A4 2.12964 0.00003 0.00000 0.00030 0.00030 2.12993 A5 2.05827 -0.00002 0.00000 -0.00037 -0.00036 2.05791 A6 2.07148 -0.00002 0.00000 -0.00003 -0.00003 2.07146 A7 1.78333 0.00002 0.00000 0.00176 0.00172 1.78505 A8 2.09471 0.00006 0.00000 0.00001 0.00001 2.09472 A9 2.10557 -0.00001 0.00000 0.00051 0.00051 2.10608 A10 1.82860 -0.00016 0.00000 -0.00216 -0.00213 1.82647 A11 1.47436 0.00008 0.00000 -0.00059 -0.00059 1.47378 A12 1.99850 -0.00003 0.00000 -0.00013 -0.00013 1.99836 A13 1.78586 0.00001 0.00000 -0.00041 -0.00045 1.78542 A14 2.09562 -0.00006 0.00000 -0.00088 -0.00088 2.09474 A15 2.10557 0.00004 0.00000 -0.00037 -0.00037 2.10520 A16 1.81961 0.00011 0.00000 0.00167 0.00169 1.82130 A17 1.47894 -0.00007 0.00000 0.00224 0.00225 1.48119 A18 1.99841 0.00001 0.00000 -0.00017 -0.00018 1.99823 A19 1.90334 -0.00003 0.00000 0.00132 0.00123 1.90457 A20 1.58221 0.00000 0.00000 0.00301 0.00304 1.58525 A21 1.59524 -0.00001 0.00000 -0.00586 -0.00583 1.58942 A22 2.09522 0.00001 0.00000 0.00004 0.00004 2.09527 A23 2.09429 0.00004 0.00000 0.00176 0.00176 2.09606 A24 2.01067 -0.00004 0.00000 -0.00130 -0.00130 2.00936 A25 1.90525 0.00002 0.00000 -0.00096 -0.00105 1.90420 A26 1.58779 -0.00005 0.00000 -0.00316 -0.00313 1.58465 A27 1.59149 -0.00003 0.00000 0.00644 0.00648 1.59797 A28 2.09360 0.00002 0.00000 -0.00124 -0.00123 2.09236 A29 2.09501 0.00001 0.00000 -0.00077 -0.00077 2.09424 A30 2.00991 -0.00001 0.00000 0.00116 0.00116 2.01107 D1 0.00519 -0.00009 0.00000 -0.00500 -0.00500 0.00019 D2 2.91094 -0.00011 0.00000 -0.00546 -0.00547 2.90547 D3 -2.90089 -0.00003 0.00000 -0.00356 -0.00355 -2.90444 D4 0.00485 -0.00005 0.00000 -0.00402 -0.00402 0.00083 D5 -1.01257 0.00007 0.00000 -0.00171 -0.00168 -1.01425 D6 -3.01432 -0.00004 0.00000 -0.00306 -0.00304 -3.01736 D7 0.57851 0.00000 0.00000 0.00062 0.00062 0.57913 D8 1.89183 0.00001 0.00000 -0.00310 -0.00309 1.88874 D9 -0.10992 -0.00010 0.00000 -0.00446 -0.00445 -0.11437 D10 -2.80028 -0.00007 0.00000 -0.00078 -0.00078 -2.80107 D11 1.00945 0.00007 0.00000 -0.00295 -0.00298 1.00647 D12 3.02021 -0.00009 0.00000 -0.00437 -0.00439 3.01582 D13 -0.57469 -0.00004 0.00000 -0.00342 -0.00343 -0.57811 D14 -1.89458 0.00009 0.00000 -0.00245 -0.00246 -1.89704 D15 0.11618 -0.00006 0.00000 -0.00387 -0.00387 0.11231 D16 2.80447 -0.00002 0.00000 -0.00292 -0.00291 2.80156 D17 -0.87410 0.00002 0.00000 0.02003 0.02003 -0.85407 D18 -3.00789 0.00001 0.00000 0.01843 0.01842 -2.98946 D19 1.26415 0.00005 0.00000 0.01977 0.01978 1.28393 D20 -3.07123 0.00001 0.00000 0.02016 0.02016 -3.05107 D21 1.07817 0.00001 0.00000 0.01856 0.01855 1.09673 D22 -0.93297 0.00004 0.00000 0.01991 0.01991 -0.91306 D23 1.22369 0.00003 0.00000 0.02046 0.02046 1.24415 D24 -0.91010 0.00002 0.00000 0.01886 0.01886 -0.89124 D25 -2.92124 0.00006 0.00000 0.02021 0.02021 -2.90103 D26 0.85334 0.00001 0.00000 0.01921 0.01920 0.87254 D27 2.98815 0.00002 0.00000 0.01630 0.01630 3.00445 D28 -1.28457 0.00001 0.00000 0.01755 0.01754 -1.26703 D29 3.04861 0.00000 0.00000 0.01877 0.01877 3.06739 D30 -1.09976 0.00000 0.00000 0.01587 0.01587 -1.08390 D31 0.91070 -0.00001 0.00000 0.01711 0.01711 0.92781 D32 -1.24539 -0.00001 0.00000 0.01915 0.01915 -1.22625 D33 0.88941 -0.00001 0.00000 0.01624 0.01624 0.90566 D34 2.89988 -0.00002 0.00000 0.01749 0.01748 2.91736 D35 0.01216 -0.00004 0.00000 -0.02187 -0.02188 -0.00972 D36 -1.78150 0.00000 0.00000 -0.01667 -0.01666 -1.79816 D37 1.81115 -0.00005 0.00000 -0.01481 -0.01483 1.79632 D38 1.79835 -0.00005 0.00000 -0.01721 -0.01722 1.78113 D39 0.00468 -0.00001 0.00000 -0.01200 -0.01200 -0.00732 D40 -2.68585 -0.00006 0.00000 -0.01015 -0.01017 -2.69602 D41 -1.78991 -0.00003 0.00000 -0.01627 -0.01626 -1.80617 D42 2.69962 0.00001 0.00000 -0.01107 -0.01104 2.68857 D43 0.00908 -0.00004 0.00000 -0.00921 -0.00921 -0.00013 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.033623 0.001800 NO RMS Displacement 0.010449 0.001200 NO Predicted change in Energy=-5.268100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344793 -0.436177 0.684684 2 6 0 -1.339531 -0.425484 -0.722348 3 6 0 -0.479414 0.379484 -1.446582 4 6 0 -0.489942 0.358156 1.427382 5 6 0 1.560842 -0.290610 -0.692357 6 1 0 -0.419952 0.277907 -2.527497 7 6 0 1.548974 -0.309262 0.693745 8 1 0 2.042411 0.526961 -1.221281 9 1 0 1.484707 -1.217764 -1.249218 10 1 0 -0.439366 0.241366 2.507218 11 1 0 2.027954 0.491508 1.249908 12 1 0 1.463341 -1.251964 1.222338 13 1 0 -1.876547 -1.243117 1.186881 14 1 0 -1.868288 -1.224452 -1.240184 15 1 0 -0.191768 1.335986 1.066688 16 1 0 -0.182401 1.351663 -1.069337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407083 0.000000 3 C 2.440590 1.382856 0.000000 4 C 1.383233 2.440744 2.874062 0.000000 5 C 3.218718 2.903662 2.276077 3.019919 0.000000 6 H 3.418092 2.144516 1.087305 3.956312 2.759438 7 C 2.896563 3.219051 3.028156 2.267344 1.386279 8 H 4.004183 3.548748 2.536160 3.668340 1.086319 9 H 3.515241 2.980204 2.539276 3.680618 1.084207 10 H 2.144876 3.418345 3.956415 1.087311 3.810658 11 H 3.543374 4.008819 3.683817 2.527664 2.145297 12 H 2.973247 3.510124 3.682262 2.539654 2.144707 13 H 1.089089 2.145243 3.394104 2.131803 4.031681 14 H 2.144887 1.089077 2.131709 3.394170 3.595985 15 H 2.148477 2.760577 2.704471 1.084048 2.968450 16 H 2.761181 2.148861 1.084280 2.704671 2.424474 6 7 8 9 10 6 H 0.000000 7 C 3.820712 0.000000 8 H 2.798475 2.147107 0.000000 9 H 2.738385 2.145836 1.831906 0.000000 10 H 5.034886 2.746884 4.488038 4.465639 0.000000 11 H 4.506292 1.086265 2.471486 3.076095 2.780480 12 H 4.466381 1.084173 3.077526 2.471885 2.738840 13 H 4.269870 3.584614 4.928554 4.151294 2.452033 14 H 2.451925 4.031790 4.285017 3.353013 4.270066 15 H 3.753634 2.424069 3.298617 3.833487 1.826096 16 H 1.826366 2.977380 2.377605 3.068153 3.753737 11 12 13 14 15 11 H 0.000000 12 H 1.832823 0.000000 13 H 4.272941 3.340088 0.000000 14 H 4.932118 4.143009 2.427151 0.000000 15 H 2.381991 3.075890 3.082968 3.832521 0.000000 16 H 3.317294 3.839156 3.833215 3.083468 2.136103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314535 0.716811 -0.288610 2 6 0 1.330996 -0.690174 -0.290849 3 6 0 0.463563 -1.435153 0.486876 4 6 0 0.429710 1.438706 0.491958 5 6 0 -1.571865 -0.706121 -0.224511 6 1 0 0.423398 -2.515845 0.374085 7 6 0 -1.581207 0.680115 -0.230262 8 1 0 -2.064247 -1.250112 0.576565 9 1 0 -1.465215 -1.252941 -1.154629 10 1 0 0.365044 2.518693 0.383833 11 1 0 -2.087551 1.221232 0.563955 12 1 0 -1.481648 1.218865 -1.165819 13 1 0 1.857250 1.234752 -1.078111 14 1 0 1.886456 -1.192220 -1.081736 15 1 0 0.114245 1.064223 1.459121 16 1 0 0.137868 -1.071746 1.455132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3413535 3.4581452 2.2554759 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9861374211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000312 0.000101 -0.002197 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543892830 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182366 0.000063826 0.000058794 2 6 -0.000055252 -0.000092928 0.000149316 3 6 0.000187522 0.000325046 0.000053624 4 6 0.000104415 -0.000110889 -0.000005030 5 6 -0.000129171 -0.000192183 -0.000153896 6 1 0.000070153 -0.000000593 0.000004343 7 6 -0.000005376 0.000222214 -0.000428184 8 1 0.000037654 -0.000003600 0.000105716 9 1 0.000023784 -0.000014793 0.000072762 10 1 -0.000038855 0.000025777 0.000002515 11 1 -0.000040380 -0.000045720 0.000139218 12 1 0.000018203 0.000029005 0.000091932 13 1 0.000015754 -0.000024804 -0.000035955 14 1 0.000049365 -0.000039361 -0.000018316 15 1 0.000025990 0.000019958 0.000041853 16 1 -0.000081441 -0.000160953 -0.000078690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428184 RMS 0.000117110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194258 RMS 0.000051634 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03233 0.00173 0.00734 0.01091 0.01332 Eigenvalues --- 0.02016 0.02291 0.02699 0.03179 0.03337 Eigenvalues --- 0.04287 0.04347 0.04722 0.05177 0.05772 Eigenvalues --- 0.05998 0.06058 0.06767 0.07152 0.08420 Eigenvalues --- 0.09326 0.09645 0.10110 0.11274 0.11419 Eigenvalues --- 0.15537 0.19611 0.20010 0.29885 0.33059 Eigenvalues --- 0.33388 0.33940 0.33967 0.34358 0.34520 Eigenvalues --- 0.35620 0.36858 0.36888 0.40010 0.45079 Eigenvalues --- 0.48089 0.48961 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D7 D10 1 -0.55899 -0.54534 -0.25493 0.21176 0.18976 D16 D13 A17 D41 D40 1 -0.15838 -0.14400 0.14308 -0.13859 0.13763 RFO step: Lambda0=1.920695672D-07 Lambda=-6.85665368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00473812 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65900 -0.00001 0.00000 0.00019 0.00019 2.65919 R2 2.61393 0.00003 0.00000 -0.00050 -0.00050 2.61344 R3 2.05808 -0.00001 0.00000 0.00000 0.00000 2.05808 R4 2.61322 0.00018 0.00000 0.00060 0.00061 2.61383 R5 2.05806 0.00001 0.00000 0.00002 0.00002 2.05808 R6 4.30116 -0.00009 0.00000 -0.00936 -0.00936 4.29180 R7 2.05471 0.00000 0.00000 0.00005 0.00005 2.05476 R8 2.04899 -0.00019 0.00000 -0.00065 -0.00065 2.04834 R9 4.28466 -0.00001 0.00000 0.01120 0.01120 4.29586 R10 2.05472 0.00000 0.00000 -0.00003 -0.00003 2.05469 R11 2.04855 0.00001 0.00000 -0.00004 -0.00004 2.04851 R12 2.61969 -0.00012 0.00000 -0.00069 -0.00069 2.61899 R13 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 R14 2.04885 -0.00003 0.00000 0.00000 0.00000 2.04886 R15 2.05274 0.00002 0.00000 0.00002 0.00002 2.05277 R16 2.04879 0.00002 0.00000 0.00003 0.00003 2.04881 A1 2.12967 -0.00006 0.00000 0.00010 0.00010 2.12978 A2 2.05845 -0.00001 0.00000 -0.00046 -0.00046 2.05799 A3 2.07105 0.00006 0.00000 0.00024 0.00024 2.07129 A4 2.12993 0.00005 0.00000 -0.00002 -0.00002 2.12992 A5 2.05791 0.00000 0.00000 0.00008 0.00008 2.05798 A6 2.07146 -0.00004 0.00000 -0.00041 -0.00041 2.07105 A7 1.78505 -0.00002 0.00000 0.00047 0.00046 1.78552 A8 2.09472 0.00003 0.00000 -0.00048 -0.00048 2.09424 A9 2.10608 -0.00001 0.00000 -0.00019 -0.00020 2.10589 A10 1.82647 -0.00007 0.00000 -0.00267 -0.00267 1.82380 A11 1.47378 0.00006 0.00000 0.00437 0.00436 1.47814 A12 1.99836 -0.00002 0.00000 -0.00015 -0.00015 1.99821 A13 1.78542 -0.00002 0.00000 -0.00077 -0.00078 1.78464 A14 2.09474 -0.00002 0.00000 0.00042 0.00042 2.09517 A15 2.10520 0.00003 0.00000 0.00074 0.00073 2.10593 A16 1.82130 0.00006 0.00000 0.00211 0.00212 1.82342 A17 1.48119 -0.00003 0.00000 -0.00408 -0.00408 1.47711 A18 1.99823 -0.00002 0.00000 -0.00004 -0.00004 1.99819 A19 1.90457 -0.00008 0.00000 0.00006 0.00003 1.90461 A20 1.58525 0.00005 0.00000 -0.00073 -0.00072 1.58453 A21 1.58942 0.00008 0.00000 0.00503 0.00504 1.59446 A22 2.09527 -0.00006 0.00000 -0.00138 -0.00138 2.09388 A23 2.09606 -0.00001 0.00000 -0.00089 -0.00089 2.09516 A24 2.00936 0.00005 0.00000 0.00051 0.00051 2.00987 A25 1.90420 0.00013 0.00000 0.00016 0.00014 1.90434 A26 1.58465 -0.00008 0.00000 -0.00043 -0.00042 1.58424 A27 1.59797 -0.00009 0.00000 -0.00509 -0.00508 1.59289 A28 2.09236 0.00007 0.00000 0.00237 0.00237 2.09473 A29 2.09424 0.00001 0.00000 0.00117 0.00117 2.09541 A30 2.01107 -0.00007 0.00000 -0.00141 -0.00142 2.00965 D1 0.00019 -0.00002 0.00000 0.00047 0.00047 0.00067 D2 2.90547 -0.00005 0.00000 -0.00128 -0.00128 2.90419 D3 -2.90444 0.00002 0.00000 0.00102 0.00102 -2.90342 D4 0.00083 0.00000 0.00000 -0.00073 -0.00073 0.00010 D5 -1.01425 0.00008 0.00000 0.00395 0.00395 -1.01030 D6 -3.01736 0.00002 0.00000 0.00164 0.00164 -3.01572 D7 0.57913 0.00004 0.00000 -0.00118 -0.00118 0.57795 D8 1.88874 0.00002 0.00000 0.00331 0.00331 1.89205 D9 -0.11437 -0.00004 0.00000 0.00100 0.00100 -0.11337 D10 -2.80107 -0.00002 0.00000 -0.00182 -0.00182 -2.80289 D11 1.00647 0.00005 0.00000 0.00402 0.00402 1.01049 D12 3.01582 -0.00003 0.00000 0.00075 0.00075 3.01657 D13 -0.57811 -0.00001 0.00000 -0.00138 -0.00138 -0.57950 D14 -1.89704 0.00007 0.00000 0.00573 0.00572 -1.89132 D15 0.11231 -0.00001 0.00000 0.00245 0.00245 0.11476 D16 2.80156 0.00001 0.00000 0.00032 0.00032 2.80188 D17 -0.85407 -0.00003 0.00000 -0.00942 -0.00942 -0.86350 D18 -2.98946 0.00003 0.00000 -0.00763 -0.00763 -2.99709 D19 1.28393 -0.00002 0.00000 -0.00825 -0.00825 1.27568 D20 -3.05107 -0.00003 0.00000 -0.00789 -0.00789 -3.05896 D21 1.09673 0.00003 0.00000 -0.00609 -0.00610 1.09063 D22 -0.91306 -0.00002 0.00000 -0.00671 -0.00671 -0.91977 D23 1.24415 -0.00003 0.00000 -0.00876 -0.00876 1.23539 D24 -0.89124 0.00003 0.00000 -0.00697 -0.00697 -0.89821 D25 -2.90103 -0.00002 0.00000 -0.00759 -0.00758 -2.90861 D26 0.87254 -0.00002 0.00000 -0.00940 -0.00940 0.86315 D27 3.00445 0.00006 0.00000 -0.00697 -0.00697 2.99748 D28 -1.26703 -0.00002 0.00000 -0.00854 -0.00854 -1.27557 D29 3.06739 -0.00002 0.00000 -0.00833 -0.00833 3.05906 D30 -1.08390 0.00006 0.00000 -0.00590 -0.00590 -1.08979 D31 0.92781 -0.00002 0.00000 -0.00747 -0.00747 0.92034 D32 -1.22625 -0.00004 0.00000 -0.00932 -0.00932 -1.23557 D33 0.90566 0.00003 0.00000 -0.00689 -0.00689 0.89876 D34 2.91736 -0.00005 0.00000 -0.00846 -0.00846 2.90890 D35 -0.00972 0.00006 0.00000 0.00997 0.00997 0.00025 D36 -1.79816 0.00003 0.00000 0.00926 0.00926 -1.78890 D37 1.79632 0.00004 0.00000 0.00427 0.00427 1.80059 D38 1.78113 0.00004 0.00000 0.00842 0.00842 1.78955 D39 -0.00732 0.00001 0.00000 0.00771 0.00771 0.00039 D40 -2.69602 0.00002 0.00000 0.00272 0.00271 -2.69331 D41 -1.80617 0.00001 0.00000 0.00405 0.00406 -1.80211 D42 2.68857 -0.00001 0.00000 0.00334 0.00335 2.69192 D43 -0.00013 -0.00001 0.00000 -0.00165 -0.00165 -0.00178 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013641 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-3.339229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346389 -0.436659 0.684826 2 6 0 -1.338374 -0.424300 -0.722281 3 6 0 -0.476412 0.381481 -1.444026 4 6 0 -0.493368 0.356758 1.430113 5 6 0 1.558551 -0.294078 -0.695329 6 1 0 -0.415719 0.281283 -2.525030 7 6 0 1.551479 -0.306086 0.690513 8 1 0 2.041560 0.519828 -1.228499 9 1 0 1.481158 -1.224441 -1.246639 10 1 0 -0.443528 0.237911 2.509744 11 1 0 2.028392 0.498194 1.243401 12 1 0 1.466895 -1.245560 1.225016 13 1 0 -1.878653 -1.244777 1.184580 14 1 0 -1.864916 -1.223413 -1.242174 15 1 0 -0.193355 1.334731 1.071404 16 1 0 -0.181093 1.353327 -1.065579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407184 0.000000 3 C 2.440947 1.383177 0.000000 4 C 1.382971 2.440673 2.874295 0.000000 5 C 3.219291 2.899976 2.271123 3.025138 0.000000 6 H 3.418298 2.144538 1.087333 3.956625 2.752560 7 C 2.900813 3.218884 3.023466 2.273273 1.385912 8 H 4.006729 3.545644 2.530963 3.677046 1.086283 9 H 3.513713 2.977405 2.539690 3.682926 1.084209 10 H 2.144885 3.418371 3.956512 1.087296 3.816258 11 H 3.546140 4.006248 3.675586 2.532616 2.146421 12 H 2.976692 3.512260 3.680692 2.540103 2.145098 13 H 1.089088 2.145041 3.394196 2.131716 4.031409 14 H 2.145036 1.089090 2.131754 3.393995 3.589265 15 H 2.148663 2.760899 2.704846 1.084025 2.973809 16 H 2.761500 2.148747 1.083937 2.705391 2.424332 6 7 8 9 10 6 H 0.000000 7 C 3.815047 0.000000 8 H 2.788569 2.145908 0.000000 9 H 2.738545 2.144966 1.832172 0.000000 10 H 5.035037 2.754194 4.497732 4.466912 0.000000 11 H 4.496866 1.086278 2.472030 3.076888 2.789580 12 H 4.465236 1.084186 3.076780 2.471787 2.738782 13 H 4.269689 3.590410 4.929995 4.147237 2.452348 14 H 2.451531 4.030945 4.277807 3.346077 4.269977 15 H 3.754135 2.425243 3.308847 3.837536 1.826040 16 H 1.826013 2.973099 2.379380 3.072580 3.754458 11 12 13 14 15 11 H 0.000000 12 H 1.832020 0.000000 13 H 4.278599 3.345793 0.000000 14 H 4.929489 4.145899 2.426887 0.000000 15 H 2.380239 3.072122 3.083326 3.832865 0.000000 16 H 3.308242 3.836262 3.833415 3.083186 2.137099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324581 0.700887 -0.289954 2 6 0 1.321227 -0.706293 -0.289636 3 6 0 0.443157 -1.437718 0.489587 4 6 0 0.450581 1.436567 0.489472 5 6 0 -1.578031 -0.690062 -0.227218 6 1 0 0.388631 -2.518026 0.378893 7 6 0 -1.575553 0.695848 -0.227387 8 1 0 -2.078109 -1.231731 0.570609 9 1 0 -1.476912 -1.233183 -1.160118 10 1 0 0.399743 2.516999 0.378584 11 1 0 -2.073130 1.240294 0.570106 12 1 0 -1.470850 1.238597 -1.160083 13 1 0 1.873882 1.209256 -1.081119 14 1 0 1.868181 -1.217624 -1.080520 15 1 0 0.128989 1.068564 1.457079 16 1 0 0.123808 -1.068528 1.457386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407909 3.4576293 2.2552237 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9788069454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000513 -0.000068 0.005965 Ang= 0.69 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.543896354 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032252 0.000003886 -0.000048390 2 6 0.000016893 0.000021665 -0.000007576 3 6 -0.000113736 -0.000104476 -0.000018227 4 6 0.000087080 0.000021551 0.000010932 5 6 0.000028702 0.000027967 -0.000050578 6 1 0.000036907 0.000018223 0.000010056 7 6 -0.000042579 -0.000042144 0.000135176 8 1 0.000012930 -0.000005491 -0.000012619 9 1 -0.000029161 0.000010593 -0.000002553 10 1 -0.000017591 -0.000005781 0.000004066 11 1 -0.000003891 0.000027228 -0.000037081 12 1 0.000015139 -0.000016864 -0.000014919 13 1 0.000006064 -0.000005554 0.000002237 14 1 0.000007984 -0.000008710 0.000006261 15 1 0.000000247 0.000001950 -0.000000165 16 1 0.000027264 0.000055957 0.000023378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135176 RMS 0.000039160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065392 RMS 0.000016093 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03214 0.00161 0.00820 0.01086 0.01336 Eigenvalues --- 0.01980 0.02301 0.02696 0.03182 0.03358 Eigenvalues --- 0.04318 0.04351 0.04730 0.05241 0.05774 Eigenvalues --- 0.06004 0.06052 0.06766 0.07153 0.08422 Eigenvalues --- 0.09327 0.09645 0.10108 0.11272 0.11420 Eigenvalues --- 0.15534 0.19618 0.20011 0.29912 0.33059 Eigenvalues --- 0.33388 0.33941 0.33968 0.34358 0.34520 Eigenvalues --- 0.35628 0.36859 0.36888 0.40010 0.45115 Eigenvalues --- 0.48092 0.48972 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D7 D10 1 -0.55611 -0.54826 -0.25479 0.21149 0.19011 D16 D13 A17 D40 D41 1 -0.15830 -0.14420 0.14179 0.13877 -0.13809 RFO step: Lambda0=3.279204758D-09 Lambda=-2.98727190D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032546 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65919 -0.00001 0.00000 -0.00002 -0.00002 2.65917 R2 2.61344 0.00005 0.00000 0.00017 0.00017 2.61361 R3 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R4 2.61383 -0.00004 0.00000 -0.00022 -0.00022 2.61361 R5 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R6 4.29180 0.00001 0.00000 0.00156 0.00156 4.29336 R7 2.05476 -0.00001 0.00000 -0.00004 -0.00004 2.05472 R8 2.04834 0.00007 0.00000 0.00020 0.00020 2.04854 R9 4.29586 -0.00003 0.00000 -0.00148 -0.00148 4.29439 R10 2.05469 0.00000 0.00000 0.00001 0.00001 2.05471 R11 2.04851 0.00000 0.00000 0.00002 0.00002 2.04853 R12 2.61899 0.00006 0.00000 0.00017 0.00017 2.61917 R13 2.05278 0.00001 0.00000 0.00001 0.00001 2.05279 R14 2.04886 -0.00001 0.00000 -0.00002 -0.00002 2.04884 R15 2.05277 0.00000 0.00000 0.00001 0.00001 2.05277 R16 2.04881 0.00001 0.00000 0.00000 0.00000 2.04881 A1 2.12978 0.00002 0.00000 0.00008 0.00008 2.12986 A2 2.05799 0.00000 0.00000 -0.00003 -0.00003 2.05796 A3 2.07129 -0.00001 0.00000 -0.00012 -0.00012 2.07117 A4 2.12992 -0.00001 0.00000 -0.00008 -0.00008 2.12984 A5 2.05798 0.00000 0.00000 -0.00006 -0.00006 2.05792 A6 2.07105 0.00001 0.00000 0.00009 0.00009 2.07114 A7 1.78552 0.00000 0.00000 -0.00031 -0.00031 1.78520 A8 2.09424 0.00002 0.00000 0.00046 0.00046 2.09470 A9 2.10589 0.00000 0.00000 0.00008 0.00008 2.10596 A10 1.82380 -0.00002 0.00000 -0.00001 -0.00001 1.82379 A11 1.47814 0.00000 0.00000 -0.00059 -0.00059 1.47755 A12 1.99821 -0.00001 0.00000 -0.00018 -0.00018 1.99804 A13 1.78464 0.00000 0.00000 0.00024 0.00024 1.78487 A14 2.09517 -0.00001 0.00000 -0.00023 -0.00023 2.09494 A15 2.10593 0.00000 0.00000 -0.00003 -0.00003 2.10590 A16 1.82342 0.00001 0.00000 -0.00018 -0.00018 1.82325 A17 1.47711 0.00001 0.00000 0.00050 0.00050 1.47761 A18 1.99819 0.00000 0.00000 0.00004 0.00004 1.99823 A19 1.90461 0.00001 0.00000 -0.00005 -0.00005 1.90456 A20 1.58453 0.00001 0.00000 -0.00005 -0.00005 1.58448 A21 1.59446 -0.00003 0.00000 -0.00065 -0.00065 1.59381 A22 2.09388 0.00000 0.00000 0.00030 0.00030 2.09418 A23 2.09516 0.00001 0.00000 0.00007 0.00007 2.09523 A24 2.00987 0.00000 0.00000 -0.00006 -0.00006 2.00981 A25 1.90434 -0.00002 0.00000 -0.00001 -0.00001 1.90433 A26 1.58424 0.00001 0.00000 0.00026 0.00026 1.58449 A27 1.59289 0.00003 0.00000 0.00054 0.00054 1.59343 A28 2.09473 -0.00002 0.00000 -0.00063 -0.00063 2.09411 A29 2.09541 -0.00001 0.00000 -0.00008 -0.00008 2.09533 A30 2.00965 0.00002 0.00000 0.00042 0.00042 2.01007 D1 0.00067 -0.00001 0.00000 -0.00013 -0.00013 0.00053 D2 2.90419 -0.00001 0.00000 -0.00036 -0.00036 2.90383 D3 -2.90342 -0.00001 0.00000 0.00021 0.00021 -2.90321 D4 0.00010 -0.00001 0.00000 -0.00002 -0.00002 0.00009 D5 -1.01030 -0.00001 0.00000 -0.00040 -0.00040 -1.01070 D6 -3.01572 -0.00001 0.00000 -0.00023 -0.00023 -3.01596 D7 0.57795 0.00000 0.00000 0.00033 0.00033 0.57828 D8 1.89205 -0.00001 0.00000 -0.00073 -0.00073 1.89132 D9 -0.11337 -0.00001 0.00000 -0.00057 -0.00057 -0.11394 D10 -2.80289 0.00000 0.00000 0.00000 0.00000 -2.80289 D11 1.01049 0.00000 0.00000 -0.00026 -0.00026 1.01023 D12 3.01657 -0.00001 0.00000 -0.00027 -0.00027 3.01631 D13 -0.57950 0.00001 0.00000 0.00060 0.00060 -0.57889 D14 -1.89132 0.00001 0.00000 -0.00001 -0.00001 -1.89133 D15 0.11476 -0.00001 0.00000 -0.00002 -0.00002 0.11474 D16 2.80188 0.00001 0.00000 0.00085 0.00085 2.80273 D17 -0.86350 0.00001 0.00000 0.00012 0.00012 -0.86338 D18 -2.99709 0.00000 0.00000 -0.00018 -0.00018 -2.99727 D19 1.27568 0.00000 0.00000 -0.00010 -0.00010 1.27559 D20 -3.05896 -0.00001 0.00000 -0.00025 -0.00025 -3.05921 D21 1.09063 -0.00002 0.00000 -0.00055 -0.00055 1.09009 D22 -0.91977 -0.00001 0.00000 -0.00047 -0.00047 -0.92024 D23 1.23539 0.00000 0.00000 0.00007 0.00007 1.23546 D24 -0.89821 0.00000 0.00000 -0.00022 -0.00022 -0.89843 D25 -2.90861 0.00000 0.00000 -0.00014 -0.00014 -2.90875 D26 0.86315 0.00000 0.00000 0.00019 0.00019 0.86334 D27 2.99748 -0.00002 0.00000 -0.00038 -0.00038 2.99710 D28 -1.27557 0.00000 0.00000 0.00005 0.00005 -1.27552 D29 3.05906 0.00000 0.00000 -0.00004 -0.00004 3.05902 D30 -1.08979 -0.00002 0.00000 -0.00061 -0.00061 -1.09041 D31 0.92034 0.00000 0.00000 -0.00017 -0.00017 0.92017 D32 -1.23557 0.00000 0.00000 0.00012 0.00012 -1.23545 D33 0.89876 -0.00002 0.00000 -0.00045 -0.00045 0.89831 D34 2.90890 0.00000 0.00000 -0.00001 -0.00001 2.90888 D35 0.00025 -0.00002 0.00000 -0.00019 -0.00019 0.00006 D36 -1.78890 -0.00001 0.00000 -0.00020 -0.00020 -1.78911 D37 1.80059 -0.00001 0.00000 0.00044 0.00044 1.80102 D38 1.78955 -0.00001 0.00000 -0.00013 -0.00013 1.78941 D39 0.00039 0.00001 0.00000 -0.00015 -0.00015 0.00024 D40 -2.69331 0.00001 0.00000 0.00049 0.00049 -2.69281 D41 -1.80211 0.00000 0.00000 0.00062 0.00062 -1.80149 D42 2.69192 0.00001 0.00000 0.00061 0.00061 2.69253 D43 -0.00178 0.00002 0.00000 0.00125 0.00125 -0.00053 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.477230D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3832 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,5) 2.2711 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0873 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0839 -DE/DX = 0.0001 ! ! R9 R(4,7) 2.2733 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(4,15) 1.084 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3859 -DE/DX = 0.0001 ! ! R13 R(5,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0842 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0863 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0272 -DE/DX = 0.0 ! ! A2 A(2,1,13) 117.9142 -DE/DX = 0.0 ! ! A3 A(4,1,13) 118.6759 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0351 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.9136 -DE/DX = 0.0 ! ! A6 A(3,2,14) 118.6623 -DE/DX = 0.0 ! ! A7 A(2,3,5) 102.3025 -DE/DX = 0.0 ! ! A8 A(2,3,6) 119.9912 -DE/DX = 0.0 ! ! A9 A(2,3,16) 120.6583 -DE/DX = 0.0 ! ! A10 A(5,3,6) 104.4962 -DE/DX = 0.0 ! ! A11 A(5,3,16) 84.6913 -DE/DX = 0.0 ! ! A12 A(6,3,16) 114.4892 -DE/DX = 0.0 ! ! A13 A(1,4,7) 102.2521 -DE/DX = 0.0 ! ! A14 A(1,4,10) 120.0443 -DE/DX = 0.0 ! ! A15 A(1,4,15) 120.6611 -DE/DX = 0.0 ! ! A16 A(7,4,10) 104.4744 -DE/DX = 0.0 ! ! A17 A(7,4,15) 84.632 -DE/DX = 0.0 ! ! A18 A(10,4,15) 114.4876 -DE/DX = 0.0 ! ! A19 A(3,5,7) 109.1261 -DE/DX = 0.0 ! ! A20 A(3,5,8) 90.7869 -DE/DX = 0.0 ! ! A21 A(3,5,9) 91.3557 -DE/DX = 0.0 ! ! A22 A(7,5,8) 119.9707 -DE/DX = 0.0 ! ! A23 A(7,5,9) 120.044 -DE/DX = 0.0 ! ! A24 A(8,5,9) 115.1572 -DE/DX = 0.0 ! ! A25 A(4,7,5) 109.1106 -DE/DX = 0.0 ! ! A26 A(4,7,11) 90.77 -DE/DX = 0.0 ! ! A27 A(4,7,12) 91.2658 -DE/DX = 0.0 ! ! A28 A(5,7,11) 120.0194 -DE/DX = 0.0 ! ! A29 A(5,7,12) 120.0583 -DE/DX = 0.0 ! ! A30 A(11,7,12) 115.1445 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0382 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 166.3978 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -166.3538 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -57.8858 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -172.7882 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) 33.1141 -DE/DX = 0.0 ! ! D8 D(13,1,4,7) 108.4066 -DE/DX = 0.0 ! ! D9 D(13,1,4,10) -6.4958 -DE/DX = 0.0 ! ! D10 D(13,1,4,15) -160.5936 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 57.8968 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 172.837 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -33.2027 -DE/DX = 0.0 ! ! D14 D(14,2,3,5) -108.3646 -DE/DX = 0.0 ! ! D15 D(14,2,3,6) 6.5755 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 160.5359 -DE/DX = 0.0 ! ! D17 D(2,3,5,7) -49.4748 -DE/DX = 0.0 ! ! D18 D(2,3,5,8) -171.7209 -DE/DX = 0.0 ! ! D19 D(2,3,5,9) 73.0913 -DE/DX = 0.0 ! ! D20 D(6,3,5,7) -175.2653 -DE/DX = 0.0 ! ! D21 D(6,3,5,8) 62.4887 -DE/DX = 0.0 ! ! D22 D(6,3,5,9) -52.6992 -DE/DX = 0.0 ! ! D23 D(16,3,5,7) 70.7826 -DE/DX = 0.0 ! ! D24 D(16,3,5,8) -51.4634 -DE/DX = 0.0 ! ! D25 D(16,3,5,9) -166.6512 -DE/DX = 0.0 ! ! D26 D(1,4,7,5) 49.4547 -DE/DX = 0.0 ! ! D27 D(1,4,7,11) 171.7429 -DE/DX = 0.0 ! ! D28 D(1,4,7,12) -73.0848 -DE/DX = 0.0 ! ! D29 D(10,4,7,5) 175.2712 -DE/DX = 0.0 ! ! D30 D(10,4,7,11) -62.4406 -DE/DX = 0.0 ! ! D31 D(10,4,7,12) 52.7317 -DE/DX = 0.0 ! ! D32 D(15,4,7,5) -70.7929 -DE/DX = 0.0 ! ! D33 D(15,4,7,11) 51.4953 -DE/DX = 0.0 ! ! D34 D(15,4,7,12) 166.6676 -DE/DX = 0.0 ! ! D35 D(3,5,7,4) 0.0144 -DE/DX = 0.0 ! ! D36 D(3,5,7,11) -102.4966 -DE/DX = 0.0 ! ! D37 D(3,5,7,12) 103.166 -DE/DX = 0.0 ! ! D38 D(8,5,7,4) 102.5334 -DE/DX = 0.0 ! ! D39 D(8,5,7,11) 0.0223 -DE/DX = 0.0 ! ! D40 D(8,5,7,12) -154.315 -DE/DX = 0.0 ! ! D41 D(9,5,7,4) -103.2535 -DE/DX = 0.0 ! ! D42 D(9,5,7,11) 154.2355 -DE/DX = 0.0 ! ! D43 D(9,5,7,12) -0.1019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346389 -0.436659 0.684826 2 6 0 -1.338374 -0.424300 -0.722281 3 6 0 -0.476412 0.381481 -1.444026 4 6 0 -0.493368 0.356758 1.430113 5 6 0 1.558551 -0.294078 -0.695329 6 1 0 -0.415719 0.281283 -2.525030 7 6 0 1.551479 -0.306086 0.690513 8 1 0 2.041560 0.519828 -1.228499 9 1 0 1.481158 -1.224441 -1.246639 10 1 0 -0.443528 0.237911 2.509744 11 1 0 2.028392 0.498194 1.243401 12 1 0 1.466895 -1.245560 1.225016 13 1 0 -1.878653 -1.244777 1.184580 14 1 0 -1.864916 -1.223413 -1.242174 15 1 0 -0.193355 1.334731 1.071404 16 1 0 -0.181093 1.353327 -1.065579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407184 0.000000 3 C 2.440947 1.383177 0.000000 4 C 1.382971 2.440673 2.874295 0.000000 5 C 3.219291 2.899976 2.271123 3.025138 0.000000 6 H 3.418298 2.144538 1.087333 3.956625 2.752560 7 C 2.900813 3.218884 3.023466 2.273273 1.385912 8 H 4.006729 3.545644 2.530963 3.677046 1.086283 9 H 3.513713 2.977405 2.539690 3.682926 1.084209 10 H 2.144885 3.418371 3.956512 1.087296 3.816258 11 H 3.546140 4.006248 3.675586 2.532616 2.146421 12 H 2.976692 3.512260 3.680692 2.540103 2.145098 13 H 1.089088 2.145041 3.394196 2.131716 4.031409 14 H 2.145036 1.089090 2.131754 3.393995 3.589265 15 H 2.148663 2.760899 2.704846 1.084025 2.973809 16 H 2.761500 2.148747 1.083937 2.705391 2.424332 6 7 8 9 10 6 H 0.000000 7 C 3.815047 0.000000 8 H 2.788569 2.145908 0.000000 9 H 2.738545 2.144966 1.832172 0.000000 10 H 5.035037 2.754194 4.497732 4.466912 0.000000 11 H 4.496866 1.086278 2.472030 3.076888 2.789580 12 H 4.465236 1.084186 3.076780 2.471787 2.738782 13 H 4.269689 3.590410 4.929995 4.147237 2.452348 14 H 2.451531 4.030945 4.277807 3.346077 4.269977 15 H 3.754135 2.425243 3.308847 3.837536 1.826040 16 H 1.826013 2.973099 2.379380 3.072580 3.754458 11 12 13 14 15 11 H 0.000000 12 H 1.832020 0.000000 13 H 4.278599 3.345793 0.000000 14 H 4.929489 4.145899 2.426887 0.000000 15 H 2.380239 3.072122 3.083326 3.832865 0.000000 16 H 3.308242 3.836262 3.833415 3.083186 2.137099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324581 0.700887 -0.289954 2 6 0 1.321227 -0.706293 -0.289636 3 6 0 0.443157 -1.437718 0.489587 4 6 0 0.450581 1.436567 0.489472 5 6 0 -1.578031 -0.690062 -0.227218 6 1 0 0.388631 -2.518026 0.378893 7 6 0 -1.575553 0.695848 -0.227387 8 1 0 -2.078109 -1.231731 0.570609 9 1 0 -1.476912 -1.233183 -1.160118 10 1 0 0.399743 2.516999 0.378584 11 1 0 -2.073130 1.240294 0.570106 12 1 0 -1.470850 1.238597 -1.160083 13 1 0 1.873882 1.209256 -1.081119 14 1 0 1.868181 -1.217624 -1.080520 15 1 0 0.128989 1.068564 1.457079 16 1 0 0.123808 -1.068528 1.457386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407909 3.4576293 2.2552237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18527 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73935 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40129 -0.39987 -0.36126 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14674 0.15218 0.17256 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23971 0.25002 0.29347 0.32430 Alpha virt. eigenvalues -- 0.36491 0.43178 0.46598 0.50499 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57718 0.58426 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64311 0.65791 0.67238 0.67548 0.73021 Alpha virt. eigenvalues -- 0.74532 0.82098 0.85458 0.86435 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89384 0.93856 0.95404 Alpha virt. eigenvalues -- 0.96129 0.98968 1.00751 1.05954 1.07027 Alpha virt. eigenvalues -- 1.11175 1.16086 1.23207 1.28858 1.38668 Alpha virt. eigenvalues -- 1.39802 1.49546 1.52968 1.60918 1.61222 Alpha virt. eigenvalues -- 1.73971 1.76528 1.82975 1.92171 1.93230 Alpha virt. eigenvalues -- 1.96089 1.97572 1.99296 2.03558 2.05346 Alpha virt. eigenvalues -- 2.09036 2.13052 2.19530 2.19765 2.25197 Alpha virt. eigenvalues -- 2.27787 2.27837 2.43199 2.52852 2.57667 Alpha virt. eigenvalues -- 2.60457 2.60930 2.67149 2.70075 2.87018 Alpha virt. eigenvalues -- 3.05001 4.12012 4.22896 4.27927 4.28733 Alpha virt. eigenvalues -- 4.43246 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788804 0.546423 -0.043041 0.564578 -0.022163 0.005470 2 C 0.546423 4.789352 0.564453 -0.043051 -0.013654 -0.026915 3 C -0.043041 0.564453 5.097624 -0.030620 0.090727 0.362253 4 C 0.564578 -0.043051 -0.030620 5.097594 -0.014155 0.000390 5 C -0.022163 -0.013654 0.090727 -0.014155 5.022847 -0.004603 6 H 0.005470 -0.026915 0.362253 0.000390 -0.004603 0.573410 7 C -0.013531 -0.022247 -0.014227 0.090540 0.570315 0.000941 8 H 0.000523 0.000313 -0.008657 0.000867 0.376817 0.000387 9 H 0.000447 -0.002522 -0.007030 0.000602 0.382190 -0.000782 10 H -0.026894 0.005467 0.000389 0.362288 0.000935 -0.000007 11 H 0.000306 0.000523 0.000869 -0.008603 -0.038165 -0.000025 12 H -0.002505 0.000451 0.000599 -0.006976 -0.034302 -0.000024 13 H 0.369504 -0.045308 0.006654 -0.059621 -0.000100 -0.000159 14 H -0.045288 0.369500 -0.059609 0.006654 0.000601 -0.007318 15 H -0.029611 -0.013402 0.005838 0.370655 -0.006323 -0.000092 16 H -0.013385 -0.029610 0.370687 0.005833 -0.013484 -0.043164 7 8 9 10 11 12 1 C -0.013531 0.000523 0.000447 -0.026894 0.000306 -0.002505 2 C -0.022247 0.000313 -0.002522 0.005467 0.000523 0.000451 3 C -0.014227 -0.008657 -0.007030 0.000389 0.000869 0.000599 4 C 0.090540 0.000867 0.000602 0.362288 -0.008603 -0.006976 5 C 0.570315 0.376817 0.382190 0.000935 -0.038165 -0.034302 6 H 0.000941 0.000387 -0.000782 -0.000007 -0.000025 -0.000024 7 C 5.023009 -0.038189 -0.034302 -0.004585 0.376838 0.382164 8 H -0.038189 0.570660 -0.042359 -0.000025 -0.008119 0.004829 9 H -0.034302 -0.042359 0.553321 -0.000023 0.004826 -0.007942 10 H -0.004585 -0.000025 -0.000023 0.573328 0.000388 -0.000778 11 H 0.376838 -0.008119 0.004826 0.000388 0.570604 -0.042387 12 H 0.382164 0.004829 -0.007942 -0.000778 -0.042387 0.553342 13 H 0.000602 0.000006 -0.000006 -0.007307 -0.000044 0.000398 14 H -0.000101 -0.000044 0.000399 -0.000159 0.000006 -0.000006 15 H -0.013386 0.000432 -0.000001 -0.043179 -0.002759 0.000914 16 H -0.006348 -0.002774 0.000921 -0.000092 0.000434 -0.000001 13 14 15 16 1 C 0.369504 -0.045288 -0.029611 -0.013385 2 C -0.045308 0.369500 -0.013402 -0.029610 3 C 0.006654 -0.059609 0.005838 0.370687 4 C -0.059621 0.006654 0.370655 0.005833 5 C -0.000100 0.000601 -0.006323 -0.013484 6 H -0.000159 -0.007318 -0.000092 -0.043164 7 C 0.000602 -0.000101 -0.013386 -0.006348 8 H 0.000006 -0.000044 0.000432 -0.002774 9 H -0.000006 0.000399 -0.000001 0.000921 10 H -0.007307 -0.000159 -0.043179 -0.000092 11 H -0.000044 0.000006 -0.002759 0.000434 12 H 0.000398 -0.000006 0.000914 -0.000001 13 H 0.617444 -0.008004 0.005451 -0.000012 14 H -0.008004 0.617448 -0.000012 0.005451 15 H 0.005451 -0.000012 0.564530 0.005135 16 H -0.000012 0.005451 0.005135 0.564541 Mulliken charges: 1 1 C -0.079638 2 C -0.079774 3 C -0.336909 4 C -0.336976 5 C -0.297485 6 H 0.140236 7 C -0.297493 8 H 0.145332 9 H 0.152260 10 H 0.140254 11 H 0.145308 12 H 0.152223 13 H 0.120501 14 H 0.120481 15 H 0.155811 16 H 0.155869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040863 2 C 0.040707 3 C -0.040804 4 C -0.040912 5 C 0.000108 7 C 0.000038 Electronic spatial extent (au): = 615.2035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0005 Z= 0.0066 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6353 YY= -35.6281 ZZ= -36.7002 XY= 0.0111 XZ= -2.5889 YZ= 0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9808 YY= 2.0264 ZZ= 0.9543 XY= 0.0111 XZ= -2.5889 YZ= 0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6445 YYY= 0.0118 ZZZ= 0.1730 XYY= -1.1147 XXY= -0.0078 XXZ= -1.8823 XZZ= -1.1880 YZZ= 0.0007 YYZ= -1.1639 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2388 YYYY= -313.5911 ZZZZ= -102.5772 XXXY= 0.0632 XXXZ= -16.8123 YYYX= 0.0378 YYYZ= 0.0292 ZZZX= -2.7246 ZZZY= 0.0050 XXYY= -122.2891 XXZZ= -82.8240 YYZZ= -71.9592 XXYZ= 0.0189 YYXZ= -4.1436 ZZXY= 0.0047 N-N= 2.239788069454D+02 E-N=-9.900820851245D+02 KE= 2.321596321292D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C6H10|SI211|13-Mar- 2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||DA TS 1||0,1|C,-1.3463888158,-0.4366593838,0.6848258321|C,-1.338374 4768,-0.4242999392,-0.7222811373|C,-0.4764119976,0.3814812135,-1.44402 56573|C,-0.4933682475,0.3567582863,1.4301125661|C,1.5585507669,-0.2940 776289,-0.6953293737|H,-0.4157188066,0.2812833713,-2.5250298728|C,1.55 14786557,-0.3060863593,0.6905127795|H,2.0415602835,0.5198284045,-1.228 4987919|H,1.4811578219,-1.2244409008,-1.2466394141|H,-0.4435275964,0.2 379114556,2.509743831|H,2.0283923072,0.4981943635,1.2434012385|H,1.466 8950949,-1.2455603772,1.2250160469|H,-1.8786530835,-1.2447767513,1.184 5801021|H,-1.864915775,-1.2234132932,-1.2421737871|H,-0.1933553557,1.3 347309195,1.07140389|H,-0.1810927651,1.3533273295,-1.0655787524||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.5438964|RMSD=5.542e-009|RMSF=3.9 16e-005|Dipole=0.1548833,0.0062273,0.0007709|Quadrupole=-2.3047596,0.7 981208,1.5066389,1.8541213,-0.0052174,0.0042574|PG=C01 [X(C6H10)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:17:30 2014. 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=1,140=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: "C:\G09W\Scratch\Gau-4364.chk" ------- DA TS 1 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3463888158,-0.4366593838,0.6848258321 C,0,-1.3383744768,-0.4242999392,-0.7222811373 C,0,-0.4764119976,0.3814812135,-1.4440256573 C,0,-0.4933682475,0.3567582863,1.4301125661 C,0,1.5585507669,-0.2940776289,-0.6953293737 H,0,-0.4157188066,0.2812833713,-2.5250298728 C,0,1.5514786557,-0.3060863593,0.6905127795 H,0,2.0415602835,0.5198284045,-1.2284987919 H,0,1.4811578219,-1.2244409008,-1.2466394141 H,0,-0.4435275964,0.2379114556,2.509743831 H,0,2.0283923072,0.4981943635,1.2434012385 H,0,1.4668950949,-1.2455603772,1.2250160469 H,0,-1.8786530835,-1.2447767513,1.1845801021 H,0,-1.864915775,-1.2234132932,-1.2421737871 H,0,-0.1933553557,1.3347309195,1.07140389 H,0,-0.1810927651,1.3533273295,-1.0655787524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3832 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.2711 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(4,7) 2.2733 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.084 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.3859 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0272 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 117.9142 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 118.6759 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.0351 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 117.9136 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 118.6623 calculate D2E/DX2 analytically ! ! A7 A(2,3,5) 102.3025 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 119.9912 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 120.6583 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 104.4962 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 84.6913 calculate D2E/DX2 analytically ! ! A12 A(6,3,16) 114.4892 calculate D2E/DX2 analytically ! ! A13 A(1,4,7) 102.2521 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 120.0443 calculate D2E/DX2 analytically ! ! A15 A(1,4,15) 120.6611 calculate D2E/DX2 analytically ! ! A16 A(7,4,10) 104.4744 calculate D2E/DX2 analytically ! ! A17 A(7,4,15) 84.632 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 114.4876 calculate D2E/DX2 analytically ! ! A19 A(3,5,7) 109.1261 calculate D2E/DX2 analytically ! ! A20 A(3,5,8) 90.7869 calculate D2E/DX2 analytically ! ! A21 A(3,5,9) 91.3557 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 119.9707 calculate D2E/DX2 analytically ! ! A23 A(7,5,9) 120.044 calculate D2E/DX2 analytically ! ! A24 A(8,5,9) 115.1572 calculate D2E/DX2 analytically ! ! A25 A(4,7,5) 109.1106 calculate D2E/DX2 analytically ! ! A26 A(4,7,11) 90.77 calculate D2E/DX2 analytically ! ! A27 A(4,7,12) 91.2658 calculate D2E/DX2 analytically ! ! A28 A(5,7,11) 120.0194 calculate D2E/DX2 analytically ! ! A29 A(5,7,12) 120.0583 calculate D2E/DX2 analytically ! ! A30 A(11,7,12) 115.1445 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0382 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 166.3978 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -166.3538 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,14) 0.0058 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -57.8858 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -172.7882 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) 33.1141 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,7) 108.4066 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,10) -6.4958 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,15) -160.5936 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 57.8968 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 172.837 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -33.2027 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,5) -108.3646 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,6) 6.5755 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,16) 160.5359 calculate D2E/DX2 analytically ! ! D17 D(2,3,5,7) -49.4748 calculate D2E/DX2 analytically ! ! D18 D(2,3,5,8) -171.7209 calculate D2E/DX2 analytically ! ! D19 D(2,3,5,9) 73.0913 calculate D2E/DX2 analytically ! ! D20 D(6,3,5,7) -175.2653 calculate D2E/DX2 analytically ! ! D21 D(6,3,5,8) 62.4887 calculate D2E/DX2 analytically ! ! D22 D(6,3,5,9) -52.6992 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,7) 70.7826 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,8) -51.4634 calculate D2E/DX2 analytically ! ! D25 D(16,3,5,9) -166.6512 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,5) 49.4547 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,11) 171.7429 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,12) -73.0848 calculate D2E/DX2 analytically ! ! D29 D(10,4,7,5) 175.2712 calculate D2E/DX2 analytically ! ! D30 D(10,4,7,11) -62.4406 calculate D2E/DX2 analytically ! ! D31 D(10,4,7,12) 52.7317 calculate D2E/DX2 analytically ! ! D32 D(15,4,7,5) -70.7929 calculate D2E/DX2 analytically ! ! D33 D(15,4,7,11) 51.4953 calculate D2E/DX2 analytically ! ! D34 D(15,4,7,12) 166.6676 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,4) 0.0144 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,11) -102.4966 calculate D2E/DX2 analytically ! ! D37 D(3,5,7,12) 103.166 calculate D2E/DX2 analytically ! ! D38 D(8,5,7,4) 102.5334 calculate D2E/DX2 analytically ! ! D39 D(8,5,7,11) 0.0223 calculate D2E/DX2 analytically ! ! D40 D(8,5,7,12) -154.315 calculate D2E/DX2 analytically ! ! D41 D(9,5,7,4) -103.2535 calculate D2E/DX2 analytically ! ! D42 D(9,5,7,11) 154.2355 calculate D2E/DX2 analytically ! ! D43 D(9,5,7,12) -0.1019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346389 -0.436659 0.684826 2 6 0 -1.338374 -0.424300 -0.722281 3 6 0 -0.476412 0.381481 -1.444026 4 6 0 -0.493368 0.356758 1.430113 5 6 0 1.558551 -0.294078 -0.695329 6 1 0 -0.415719 0.281283 -2.525030 7 6 0 1.551479 -0.306086 0.690513 8 1 0 2.041560 0.519828 -1.228499 9 1 0 1.481158 -1.224441 -1.246639 10 1 0 -0.443528 0.237911 2.509744 11 1 0 2.028392 0.498194 1.243401 12 1 0 1.466895 -1.245560 1.225016 13 1 0 -1.878653 -1.244777 1.184580 14 1 0 -1.864916 -1.223413 -1.242174 15 1 0 -0.193355 1.334731 1.071404 16 1 0 -0.181093 1.353327 -1.065579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407184 0.000000 3 C 2.440947 1.383177 0.000000 4 C 1.382971 2.440673 2.874295 0.000000 5 C 3.219291 2.899976 2.271123 3.025138 0.000000 6 H 3.418298 2.144538 1.087333 3.956625 2.752560 7 C 2.900813 3.218884 3.023466 2.273273 1.385912 8 H 4.006729 3.545644 2.530963 3.677046 1.086283 9 H 3.513713 2.977405 2.539690 3.682926 1.084209 10 H 2.144885 3.418371 3.956512 1.087296 3.816258 11 H 3.546140 4.006248 3.675586 2.532616 2.146421 12 H 2.976692 3.512260 3.680692 2.540103 2.145098 13 H 1.089088 2.145041 3.394196 2.131716 4.031409 14 H 2.145036 1.089090 2.131754 3.393995 3.589265 15 H 2.148663 2.760899 2.704846 1.084025 2.973809 16 H 2.761500 2.148747 1.083937 2.705391 2.424332 6 7 8 9 10 6 H 0.000000 7 C 3.815047 0.000000 8 H 2.788569 2.145908 0.000000 9 H 2.738545 2.144966 1.832172 0.000000 10 H 5.035037 2.754194 4.497732 4.466912 0.000000 11 H 4.496866 1.086278 2.472030 3.076888 2.789580 12 H 4.465236 1.084186 3.076780 2.471787 2.738782 13 H 4.269689 3.590410 4.929995 4.147237 2.452348 14 H 2.451531 4.030945 4.277807 3.346077 4.269977 15 H 3.754135 2.425243 3.308847 3.837536 1.826040 16 H 1.826013 2.973099 2.379380 3.072580 3.754458 11 12 13 14 15 11 H 0.000000 12 H 1.832020 0.000000 13 H 4.278599 3.345793 0.000000 14 H 4.929489 4.145899 2.426887 0.000000 15 H 2.380239 3.072122 3.083326 3.832865 0.000000 16 H 3.308242 3.836262 3.833415 3.083186 2.137099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324581 0.700887 -0.289954 2 6 0 1.321227 -0.706293 -0.289636 3 6 0 0.443157 -1.437718 0.489587 4 6 0 0.450581 1.436567 0.489472 5 6 0 -1.578031 -0.690062 -0.227218 6 1 0 0.388631 -2.518026 0.378893 7 6 0 -1.575553 0.695848 -0.227387 8 1 0 -2.078109 -1.231731 0.570609 9 1 0 -1.476912 -1.233183 -1.160118 10 1 0 0.399743 2.516999 0.378584 11 1 0 -2.073130 1.240294 0.570106 12 1 0 -1.470850 1.238597 -1.160083 13 1 0 1.873882 1.209256 -1.081119 14 1 0 1.868181 -1.217624 -1.080520 15 1 0 0.128989 1.068564 1.457079 16 1 0 0.123808 -1.068528 1.457386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407909 3.4576293 2.2552237 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9788069454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4364.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.543896354 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.37D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18527 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73935 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40129 -0.39987 -0.36126 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14674 0.15218 0.17256 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23971 0.25002 0.29347 0.32430 Alpha virt. eigenvalues -- 0.36491 0.43178 0.46598 0.50499 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57718 0.58426 0.61579 0.62705 Alpha virt. eigenvalues -- 0.64311 0.65791 0.67238 0.67548 0.73021 Alpha virt. eigenvalues -- 0.74532 0.82098 0.85458 0.86435 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89384 0.93856 0.95404 Alpha virt. eigenvalues -- 0.96129 0.98968 1.00751 1.05954 1.07027 Alpha virt. eigenvalues -- 1.11175 1.16086 1.23208 1.28858 1.38668 Alpha virt. eigenvalues -- 1.39802 1.49546 1.52968 1.60918 1.61222 Alpha virt. eigenvalues -- 1.73971 1.76528 1.82975 1.92171 1.93230 Alpha virt. eigenvalues -- 1.96089 1.97572 1.99296 2.03558 2.05346 Alpha virt. eigenvalues -- 2.09036 2.13052 2.19530 2.19765 2.25197 Alpha virt. eigenvalues -- 2.27787 2.27837 2.43199 2.52852 2.57667 Alpha virt. eigenvalues -- 2.60457 2.60930 2.67149 2.70075 2.87018 Alpha virt. eigenvalues -- 3.05001 4.12012 4.22896 4.27927 4.28733 Alpha virt. eigenvalues -- 4.43246 4.53697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788804 0.546423 -0.043041 0.564578 -0.022163 0.005470 2 C 0.546423 4.789351 0.564453 -0.043051 -0.013654 -0.026915 3 C -0.043041 0.564453 5.097624 -0.030620 0.090727 0.362253 4 C 0.564578 -0.043051 -0.030620 5.097593 -0.014155 0.000390 5 C -0.022163 -0.013654 0.090727 -0.014155 5.022847 -0.004603 6 H 0.005470 -0.026915 0.362253 0.000390 -0.004603 0.573410 7 C -0.013531 -0.022247 -0.014227 0.090540 0.570315 0.000941 8 H 0.000523 0.000313 -0.008657 0.000867 0.376817 0.000387 9 H 0.000447 -0.002522 -0.007030 0.000602 0.382190 -0.000782 10 H -0.026894 0.005467 0.000389 0.362288 0.000935 -0.000007 11 H 0.000306 0.000523 0.000869 -0.008603 -0.038165 -0.000025 12 H -0.002505 0.000451 0.000599 -0.006976 -0.034302 -0.000024 13 H 0.369504 -0.045308 0.006654 -0.059621 -0.000100 -0.000159 14 H -0.045288 0.369500 -0.059609 0.006654 0.000601 -0.007318 15 H -0.029611 -0.013402 0.005838 0.370655 -0.006323 -0.000092 16 H -0.013385 -0.029610 0.370687 0.005833 -0.013484 -0.043164 7 8 9 10 11 12 1 C -0.013531 0.000523 0.000447 -0.026894 0.000306 -0.002505 2 C -0.022247 0.000313 -0.002522 0.005467 0.000523 0.000451 3 C -0.014227 -0.008657 -0.007030 0.000389 0.000869 0.000599 4 C 0.090540 0.000867 0.000602 0.362288 -0.008603 -0.006976 5 C 0.570315 0.376817 0.382190 0.000935 -0.038165 -0.034302 6 H 0.000941 0.000387 -0.000782 -0.000007 -0.000025 -0.000024 7 C 5.023010 -0.038189 -0.034302 -0.004585 0.376838 0.382164 8 H -0.038189 0.570660 -0.042359 -0.000025 -0.008119 0.004829 9 H -0.034302 -0.042359 0.553321 -0.000023 0.004826 -0.007942 10 H -0.004585 -0.000025 -0.000023 0.573328 0.000388 -0.000778 11 H 0.376838 -0.008119 0.004826 0.000388 0.570604 -0.042387 12 H 0.382164 0.004829 -0.007942 -0.000778 -0.042387 0.553341 13 H 0.000602 0.000006 -0.000006 -0.007307 -0.000044 0.000398 14 H -0.000101 -0.000044 0.000399 -0.000159 0.000006 -0.000006 15 H -0.013386 0.000432 -0.000001 -0.043179 -0.002759 0.000914 16 H -0.006348 -0.002774 0.000921 -0.000092 0.000434 -0.000001 13 14 15 16 1 C 0.369504 -0.045288 -0.029611 -0.013385 2 C -0.045308 0.369500 -0.013402 -0.029610 3 C 0.006654 -0.059609 0.005838 0.370687 4 C -0.059621 0.006654 0.370655 0.005833 5 C -0.000100 0.000601 -0.006323 -0.013484 6 H -0.000159 -0.007318 -0.000092 -0.043164 7 C 0.000602 -0.000101 -0.013386 -0.006348 8 H 0.000006 -0.000044 0.000432 -0.002774 9 H -0.000006 0.000399 -0.000001 0.000921 10 H -0.007307 -0.000159 -0.043179 -0.000092 11 H -0.000044 0.000006 -0.002759 0.000434 12 H 0.000398 -0.000006 0.000914 -0.000001 13 H 0.617444 -0.008004 0.005451 -0.000012 14 H -0.008004 0.617448 -0.000012 0.005451 15 H 0.005451 -0.000012 0.564530 0.005135 16 H -0.000012 0.005451 0.005135 0.564541 Mulliken charges: 1 1 C -0.079638 2 C -0.079774 3 C -0.336910 4 C -0.336976 5 C -0.297484 6 H 0.140236 7 C -0.297494 8 H 0.145332 9 H 0.152260 10 H 0.140254 11 H 0.145309 12 H 0.152223 13 H 0.120501 14 H 0.120481 15 H 0.155811 16 H 0.155869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040863 2 C 0.040708 3 C -0.040805 4 C -0.040912 5 C 0.000108 7 C 0.000037 APT charges: 1 1 C -0.060215 2 C -0.060955 3 C 0.067317 4 C 0.066765 5 C -0.008031 6 H 0.002019 7 C -0.008576 8 H 0.004295 9 H -0.005159 10 H 0.002063 11 H 0.004352 12 H -0.005100 13 H 0.005081 14 H 0.005070 15 H -0.004415 16 H -0.004512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055133 2 C -0.055885 3 C 0.064824 4 C 0.064414 5 C -0.008895 7 C -0.009324 Electronic spatial extent (au): = 615.2035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0005 Z= 0.0066 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6353 YY= -35.6281 ZZ= -36.7002 XY= 0.0111 XZ= -2.5889 YZ= 0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9808 YY= 2.0264 ZZ= 0.9543 XY= 0.0111 XZ= -2.5889 YZ= 0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6445 YYY= 0.0118 ZZZ= 0.1730 XYY= -1.1147 XXY= -0.0078 XXZ= -1.8823 XZZ= -1.1880 YZZ= 0.0007 YYZ= -1.1639 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2388 YYYY= -313.5911 ZZZZ= -102.5772 XXXY= 0.0632 XXXZ= -16.8123 YYYX= 0.0378 YYYZ= 0.0292 ZZZX= -2.7246 ZZZY= 0.0050 XXYY= -122.2891 XXZZ= -82.8240 YYZZ= -71.9592 XXYZ= 0.0189 YYXZ= -4.1436 ZZXY= 0.0047 N-N= 2.239788069454D+02 E-N=-9.900820843051D+02 KE= 2.321596319185D+02 Exact polarizability: 76.087 0.017 80.747 -6.784 0.019 50.524 Approx polarizability: 130.605 0.020 137.838 -12.368 0.039 74.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.1817 -6.6850 -0.0006 -0.0004 -0.0002 9.4892 Low frequencies --- 19.8065 135.6865 203.6894 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9369993 3.0819081 0.8397081 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.1814 135.6272 203.6758 Red. masses -- 8.2341 2.1661 3.9510 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.7922 0.7226 0.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.02 0.02 0.04 -0.10 -0.05 -0.06 2 6 0.01 -0.07 0.02 0.02 0.02 -0.04 0.10 -0.05 0.06 3 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 0.22 -0.12 0.11 4 6 0.36 0.12 0.11 -0.09 -0.06 0.05 -0.22 -0.12 -0.11 5 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.12 6 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 0.31 -0.13 0.15 7 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.12 8 1 0.09 -0.05 0.06 -0.06 0.29 0.35 -0.04 0.02 -0.21 9 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 0.08 0.29 -0.18 10 1 0.24 0.10 0.06 -0.10 -0.06 0.13 -0.31 -0.13 -0.15 11 1 0.09 0.05 0.06 0.06 0.29 -0.35 0.04 0.02 0.21 12 1 0.13 0.04 0.02 0.20 -0.20 -0.29 -0.08 0.29 0.18 13 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 -0.20 -0.04 -0.13 14 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 0.20 -0.04 0.13 15 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 -0.06 -0.01 16 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 -0.07 0.01 4 5 6 A A A Frequencies -- 284.4781 377.0803 404.6471 Red. masses -- 2.7209 2.5723 2.8944 Frc consts -- 0.1297 0.2155 0.2792 IR Inten -- 0.3291 0.1095 2.3272 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.05 0.02 -0.06 0.05 2 6 0.16 0.00 0.09 0.10 0.00 -0.05 -0.02 -0.06 -0.05 3 6 -0.05 -0.04 -0.16 -0.01 0.22 0.03 0.04 -0.04 0.02 4 6 -0.05 0.04 -0.16 -0.02 -0.22 0.03 -0.04 -0.04 -0.02 5 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 0.25 0.10 0.07 6 1 -0.03 -0.03 -0.28 -0.06 0.20 0.33 -0.12 -0.03 -0.08 7 6 -0.10 0.00 0.07 -0.08 0.00 -0.01 -0.24 0.10 -0.07 8 1 0.01 0.00 0.14 -0.04 -0.01 0.02 0.31 0.04 0.06 9 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 0.35 0.08 0.09 10 1 -0.03 0.03 -0.28 -0.06 -0.20 0.33 0.12 -0.02 0.07 11 1 0.01 0.00 0.14 -0.04 0.01 0.01 -0.31 0.04 -0.07 12 1 -0.27 0.00 0.05 -0.11 0.01 -0.01 -0.35 0.09 -0.09 13 1 0.37 -0.03 0.22 0.15 0.12 0.06 0.14 -0.02 0.16 14 1 0.37 0.03 0.22 0.15 -0.12 0.06 -0.15 -0.02 -0.16 15 1 -0.14 0.14 -0.16 0.00 -0.47 -0.06 -0.29 -0.09 -0.13 16 1 -0.14 -0.14 -0.15 0.01 0.47 -0.06 0.29 -0.10 0.13 7 8 9 A A A Frequencies -- 490.5434 591.2200 624.0671 Red. masses -- 2.5088 2.0013 1.0936 Frc consts -- 0.3557 0.4122 0.2509 IR Inten -- 0.6242 0.0138 1.6094 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 2 6 -0.14 0.00 -0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 3 6 0.08 0.02 0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 4 6 -0.08 0.02 -0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 5 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 6 1 -0.06 0.03 0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 7 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 8 1 -0.08 -0.06 -0.07 -0.03 -0.01 -0.02 0.44 0.06 0.24 9 1 -0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 10 1 0.06 0.03 -0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 11 1 0.08 -0.06 0.07 0.02 -0.01 0.02 0.45 -0.06 0.24 12 1 0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 0.40 0.04 0.34 0.21 0.01 -0.10 -0.04 -0.01 0.00 14 1 -0.40 0.04 -0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 15 1 -0.31 0.09 -0.14 0.07 -0.48 -0.21 -0.02 -0.03 0.00 16 1 0.31 0.09 0.14 -0.08 -0.48 0.21 -0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8393 782.4825 815.1829 Red. masses -- 1.2075 1.5041 1.1180 Frc consts -- 0.3455 0.5426 0.4377 IR Inten -- 24.2004 0.5107 0.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 6 0.07 0.00 0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 3 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 4 6 0.00 -0.04 0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 5 6 -0.02 0.00 -0.02 0.04 0.01 0.01 0.02 0.04 0.02 6 1 -0.32 0.09 -0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 8 1 0.02 -0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 9 1 -0.02 0.00 -0.01 0.02 -0.02 0.03 0.33 0.05 0.06 10 1 -0.32 -0.09 -0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 11 1 0.02 0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 12 1 -0.02 0.00 -0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 13 1 -0.37 -0.05 -0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.00 14 1 -0.37 0.05 -0.30 0.12 -0.02 0.14 -0.03 -0.02 0.01 15 1 0.19 0.11 0.14 0.30 0.13 0.19 -0.31 -0.14 -0.19 16 1 0.19 -0.11 0.14 -0.30 0.13 -0.18 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 855.2917 910.3647 951.5619 Red. masses -- 1.0297 1.1531 1.3755 Frc consts -- 0.4438 0.5631 0.7338 IR Inten -- 0.2483 13.8367 17.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 2 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 4 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 5 6 -0.01 -0.01 0.02 -0.07 0.01 -0.02 0.02 -0.01 0.01 6 1 0.08 -0.01 0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 7 6 -0.01 0.01 0.03 0.07 0.01 0.02 0.02 0.01 0.01 8 1 0.12 -0.43 -0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 9 1 -0.08 0.43 -0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 10 1 0.08 0.01 0.03 0.27 0.04 0.16 -0.08 0.13 0.42 11 1 0.12 0.43 -0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 12 1 -0.09 -0.43 -0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 13 1 0.00 -0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 14 1 0.00 0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 15 1 0.07 0.03 0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 16 1 0.07 -0.03 0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.5120 984.5904 992.4024 Red. masses -- 1.2877 1.3168 1.1335 Frc consts -- 0.7161 0.7521 0.6577 IR Inten -- 0.1569 2.8158 1.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 0.01 2 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 -0.01 3 6 -0.01 0.07 -0.05 -0.06 0.01 -0.04 -0.04 0.01 -0.02 4 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 0.04 0.01 0.02 5 6 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.05 0.01 0.04 6 1 0.54 0.03 0.01 0.32 -0.04 0.19 0.15 -0.01 0.05 7 6 0.00 0.00 0.01 0.05 0.02 0.04 0.05 0.00 -0.04 8 1 0.05 -0.01 0.03 0.39 -0.07 0.17 -0.29 -0.05 -0.16 9 1 0.10 -0.04 0.04 0.06 -0.07 0.03 0.53 0.00 0.11 10 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 -0.14 -0.01 -0.05 11 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 0.29 -0.06 0.16 12 1 0.11 0.04 0.05 -0.06 -0.07 -0.03 -0.53 0.00 -0.11 13 1 -0.30 -0.07 -0.16 0.25 0.03 0.18 -0.12 0.01 -0.07 14 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 0.12 0.01 0.06 15 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 -0.19 -0.05 -0.08 16 1 -0.20 -0.06 -0.07 0.21 -0.02 0.07 0.19 -0.05 0.08 19 20 21 A A A Frequencies -- 1010.9425 1016.7609 1110.3067 Red. masses -- 1.1860 1.1254 1.6494 Frc consts -- 0.7141 0.6855 1.1980 IR Inten -- 27.8463 5.3686 1.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.04 -0.01 0.04 0.08 0.10 -0.07 2 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 0.08 -0.10 -0.06 3 6 0.06 0.02 0.03 -0.02 0.02 0.00 -0.07 -0.03 0.05 4 6 0.06 -0.02 0.03 0.02 0.02 0.00 -0.07 0.03 0.05 5 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.00 6 1 -0.09 0.06 -0.19 -0.01 0.03 -0.07 0.14 -0.05 0.02 7 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 0.01 0.00 8 1 -0.28 0.09 -0.11 0.23 -0.03 0.10 0.08 -0.04 0.03 9 1 -0.30 0.13 -0.10 -0.13 -0.02 -0.03 0.05 -0.04 0.02 10 1 -0.09 -0.06 -0.19 0.01 0.03 0.08 0.16 0.04 0.01 11 1 -0.28 -0.09 -0.11 -0.22 -0.02 -0.09 0.08 0.04 0.03 12 1 -0.30 -0.13 -0.09 0.14 -0.02 0.03 0.05 0.04 0.02 13 1 -0.09 0.07 -0.02 -0.39 -0.08 -0.31 -0.16 0.56 0.04 14 1 -0.07 -0.07 0.00 0.39 -0.08 0.31 -0.16 -0.54 0.04 15 1 -0.45 0.01 -0.14 -0.33 -0.11 -0.18 -0.18 0.25 0.10 16 1 -0.44 -0.02 -0.13 0.35 -0.11 0.18 -0.18 -0.24 0.10 22 23 24 A A A Frequencies -- 1114.6040 1255.4554 1260.5973 Red. masses -- 1.5296 1.4108 1.7920 Frc consts -- 1.1196 1.3101 1.6778 IR Inten -- 0.4949 0.0413 0.1194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.04 0.01 0.00 -0.02 -0.04 0.04 0.04 2 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 3 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 4 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 5 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 6 1 -0.39 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 7 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.01 8 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.37 0.06 9 1 0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.36 -0.10 10 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 11 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 12 1 -0.01 0.00 0.00 0.09 0.44 0.14 0.00 -0.37 -0.10 13 1 -0.12 0.31 0.01 0.06 -0.09 -0.05 -0.09 0.26 0.15 14 1 0.13 0.33 -0.02 -0.06 -0.10 0.05 -0.09 -0.26 0.15 15 1 -0.22 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 16 1 0.23 0.22 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 25 26 27 A A A Frequencies -- 1281.3274 1326.9382 1454.9442 Red. masses -- 1.4707 1.5036 1.2176 Frc consts -- 1.4226 1.5599 1.5187 IR Inten -- 0.2776 1.5192 0.8173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 3 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 4 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 5 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 6 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 7 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 8 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 9 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.01 0.00 10 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 11 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 12 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 13 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 14 1 0.23 0.42 -0.24 -0.22 -0.41 0.22 -0.11 -0.34 0.09 15 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 16 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.5309 1514.3352 1567.9914 Red. masses -- 1.1082 1.6324 1.4348 Frc consts -- 1.4545 2.2056 2.0784 IR Inten -- 1.1759 6.8589 2.5693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 2 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 3 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.04 4 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.02 -0.05 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 0.01 6 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.10 0.02 0.26 7 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 8 1 -0.02 -0.38 -0.31 -0.03 -0.10 -0.10 -0.03 -0.27 -0.27 9 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 -0.18 -0.27 0.20 10 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.10 -0.02 0.25 11 1 0.02 -0.38 0.31 -0.02 0.11 -0.10 -0.03 0.27 -0.27 12 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 -0.18 0.27 0.20 13 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 14 1 0.00 -0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 15 1 -0.01 0.00 0.00 0.07 -0.30 -0.05 -0.03 0.32 0.09 16 1 0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.09 31 32 33 A A A Frequencies -- 1613.4787 1617.2203 3152.8530 Red. masses -- 2.4778 2.3656 1.0815 Frc consts -- 3.8005 3.6453 6.3344 IR Inten -- 1.3501 0.6267 3.9920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.04 -0.11 0.11 0.11 -0.03 -0.03 0.04 2 6 -0.06 -0.17 0.05 0.11 0.09 -0.10 0.03 -0.03 -0.04 3 6 0.06 0.09 -0.07 -0.09 -0.09 0.10 0.00 0.01 0.00 4 6 0.05 -0.08 -0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 0.07 0.23 0.15 -0.07 -0.32 -0.01 -0.20 -0.02 7 6 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.04 0.21 0.23 0.01 0.01 0.02 0.02 0.02 -0.03 9 1 0.11 0.22 -0.21 0.02 0.01 -0.01 0.00 0.01 0.02 10 1 -0.07 -0.06 0.20 -0.16 -0.08 0.34 0.01 -0.19 0.02 11 1 -0.04 -0.21 0.23 -0.02 -0.01 0.00 -0.02 0.02 0.03 12 1 0.12 -0.22 -0.21 -0.01 -0.01 -0.01 0.00 0.01 -0.02 13 1 0.09 -0.13 -0.05 0.09 -0.38 -0.04 0.34 0.31 -0.48 14 1 0.10 0.16 -0.05 -0.08 -0.36 0.04 -0.34 0.32 0.49 15 1 -0.05 0.34 0.07 -0.06 0.40 0.03 0.02 0.03 -0.06 16 1 -0.06 -0.38 0.07 0.05 0.37 -0.03 -0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3162.2740 3163.2271 3170.5318 Red. masses -- 1.0534 1.0647 1.0618 Frc consts -- 6.2064 6.2769 6.2886 IR Inten -- 3.0468 23.2406 26.9959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 2 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 5 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 6 1 0.01 0.15 0.02 0.02 0.48 0.06 0.03 0.51 0.06 7 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 8 1 -0.25 -0.27 0.41 -0.03 -0.03 0.05 0.08 0.09 -0.14 9 1 0.05 -0.19 -0.34 0.01 -0.02 -0.04 -0.02 0.07 0.13 10 1 -0.01 0.14 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 11 1 0.24 -0.26 -0.40 -0.04 0.05 0.07 -0.08 0.08 0.13 12 1 -0.05 -0.18 0.33 0.01 0.03 -0.06 0.02 0.07 -0.12 13 1 0.06 0.05 -0.08 0.19 0.18 -0.28 0.09 0.08 -0.12 14 1 -0.05 0.04 0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 15 1 -0.04 -0.05 0.12 0.10 0.12 -0.29 -0.12 -0.15 0.35 16 1 0.05 -0.06 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.34 37 38 39 A A A Frequencies -- 3174.4915 3177.5895 3239.0674 Red. masses -- 1.0665 1.0830 1.1144 Frc consts -- 6.3323 6.4430 6.8884 IR Inten -- 10.5506 7.6090 0.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.02 0.02 4 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.02 5 6 0.02 0.04 0.00 0.00 0.01 0.00 0.02 -0.01 -0.06 6 1 0.00 -0.01 0.00 -0.02 -0.28 -0.03 -0.01 -0.15 -0.01 7 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.06 8 1 -0.24 -0.26 0.40 -0.06 -0.06 0.10 -0.17 -0.19 0.27 9 1 0.05 -0.20 -0.35 0.01 -0.05 -0.09 -0.06 0.28 0.47 10 1 0.00 0.02 0.00 -0.01 0.28 -0.03 0.01 -0.16 0.01 11 1 -0.24 0.27 0.41 -0.06 0.07 0.10 0.17 -0.19 -0.27 12 1 0.05 0.20 -0.36 0.01 0.05 -0.10 0.06 0.27 -0.46 13 1 -0.10 -0.09 0.14 0.28 0.26 -0.40 -0.01 -0.01 0.02 14 1 -0.10 0.09 0.14 0.28 -0.26 -0.40 0.01 -0.01 -0.02 15 1 0.01 0.01 -0.03 -0.09 -0.11 0.26 -0.06 -0.07 0.17 16 1 0.01 -0.02 -0.04 -0.09 0.11 0.26 0.06 -0.06 -0.16 40 41 42 A A A Frequencies -- 3244.9545 3247.4393 3263.3874 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9134 6.9217 7.0073 IR Inten -- 8.1905 15.9120 22.3380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 -0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 4 6 0.01 0.05 -0.05 -0.01 -0.04 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 6 1 0.02 0.39 0.04 0.03 0.41 0.04 0.00 -0.05 0.00 7 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 8 1 0.02 0.02 -0.04 -0.07 -0.08 0.11 0.19 0.22 -0.31 9 1 0.01 -0.05 -0.08 -0.02 0.09 0.16 0.06 -0.28 -0.47 10 1 0.03 -0.45 0.04 -0.02 0.35 -0.03 0.00 0.05 0.00 11 1 0.01 -0.01 -0.01 0.07 -0.08 -0.12 0.19 -0.22 -0.31 12 1 0.01 0.03 -0.05 0.02 0.10 -0.17 0.06 0.28 -0.48 13 1 -0.04 -0.04 0.06 0.03 0.03 -0.04 0.00 0.00 -0.01 14 1 -0.04 0.03 0.05 -0.04 0.03 0.05 0.00 0.00 -0.01 15 1 -0.18 -0.20 0.52 0.15 0.17 -0.43 0.02 0.02 -0.06 16 1 -0.16 0.17 0.45 -0.18 0.20 0.51 0.02 -0.02 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 415.76322 521.95913 800.24931 X 0.99977 0.00041 -0.02152 Y -0.00041 1.00000 0.00006 Z 0.02152 -0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34079 3.45763 2.25522 1 imaginary frequencies ignored. Zero-point vibrational energy 369076.8 (Joules/Mol) 88.21146 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.14 293.04 409.30 542.53 582.20 (Kelvin) 705.78 850.63 897.89 1002.60 1125.82 1172.86 1230.57 1309.81 1369.08 1397.79 1416.60 1427.84 1454.52 1462.89 1597.48 1603.66 1806.32 1813.72 1843.54 1909.17 2093.34 2147.42 2178.79 2255.99 2321.43 2326.82 4536.25 4549.80 4551.17 4561.68 4567.38 4571.84 4660.29 4668.76 4672.34 4695.28 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146992 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396904 Sum of electronic and thermal Enthalpies= -234.395960 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.804 77.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.942 Vibration 1 0.613 1.918 2.865 Vibration 2 0.639 1.835 2.100 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872779D-51 -51.059096 -117.567912 Total V=0 0.398362D+14 13.600278 31.315798 Vib (Bot) 0.200174D-63 -63.698593 -146.671431 Vib (Bot) 1 0.150097D+01 0.176371 0.406109 Vib (Bot) 2 0.977597D+00 -0.009840 -0.022658 Vib (Bot) 3 0.674234D+00 -0.171189 -0.394178 Vib (Bot) 4 0.480465D+00 -0.318338 -0.733001 Vib (Bot) 5 0.438970D+00 -0.357565 -0.823323 Vib (Bot) 6 0.337844D+00 -0.471283 -1.085170 Vib (Bot) 7 0.254840D+00 -0.593732 -1.367119 Vib (V=0) 0.913651D+01 0.960780 2.212279 Vib (V=0) 1 0.208206D+01 0.318492 0.733356 Vib (V=0) 2 0.159804D+01 0.203588 0.468779 Vib (V=0) 3 0.133940D+01 0.126910 0.292221 Vib (V=0) 4 0.119343D+01 0.076797 0.176832 Vib (V=0) 5 0.116535D+01 0.066458 0.153024 Vib (V=0) 6 0.110344D+01 0.042748 0.098432 Vib (V=0) 7 0.106120D+01 0.025797 0.059399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173700 11.912885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032251 0.000003892 -0.000048420 2 6 0.000016927 0.000021677 -0.000007585 3 6 -0.000113803 -0.000104531 -0.000018198 4 6 0.000087041 0.000021531 0.000010948 5 6 0.000028716 0.000027947 -0.000050606 6 1 0.000036911 0.000018230 0.000010052 7 6 -0.000042580 -0.000042166 0.000135152 8 1 0.000012927 -0.000005485 -0.000012612 9 1 -0.000029163 0.000010606 -0.000002540 10 1 -0.000017588 -0.000005779 0.000004061 11 1 -0.000003877 0.000027250 -0.000037062 12 1 0.000015140 -0.000016866 -0.000014910 13 1 0.000006070 -0.000005547 0.000002239 14 1 0.000007997 -0.000008693 0.000006272 15 1 0.000000257 0.000001959 -0.000000170 16 1 0.000027276 0.000055975 0.000023381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135152 RMS 0.000039167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065412 RMS 0.000016095 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03353 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02975 0.03371 0.04376 0.04885 Eigenvalues --- 0.04977 0.05175 0.05481 0.05593 0.05768 Eigenvalues --- 0.06088 0.06487 0.07457 0.09200 0.12112 Eigenvalues --- 0.12625 0.14231 0.16779 0.35300 0.35390 Eigenvalues --- 0.35947 0.35977 0.36007 0.36033 0.36206 Eigenvalues --- 0.36657 0.36687 0.36738 0.37582 0.46109 Eigenvalues --- 0.46307 0.50337 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D40 D13 1 -0.58178 -0.58102 -0.18808 0.18798 -0.17707 D7 D16 D10 A11 A17 1 0.17700 -0.15014 0.15008 0.11836 0.11821 Angle between quadratic step and forces= 62.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040082 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65919 -0.00001 0.00000 0.00001 0.00001 2.65920 R2 2.61344 0.00005 0.00000 0.00016 0.00016 2.61359 R3 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R4 2.61383 -0.00004 0.00000 -0.00025 -0.00025 2.61358 R5 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R6 4.29180 0.00001 0.00000 0.00242 0.00241 4.29422 R7 2.05476 -0.00001 0.00000 -0.00005 -0.00005 2.05471 R8 2.04834 0.00007 0.00000 0.00017 0.00017 2.04852 R9 4.29586 -0.00003 0.00000 -0.00198 -0.00198 4.29389 R10 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R11 2.04851 0.00000 0.00000 0.00001 0.00001 2.04852 R12 2.61899 0.00006 0.00000 0.00011 0.00011 2.61911 R13 2.05278 0.00001 0.00000 0.00000 0.00000 2.05278 R14 2.04886 -0.00001 0.00000 -0.00004 -0.00004 2.04882 R15 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R16 2.04881 0.00001 0.00000 0.00001 0.00001 2.04882 A1 2.12978 0.00002 0.00000 0.00008 0.00008 2.12986 A2 2.05799 0.00000 0.00000 -0.00007 -0.00007 2.05793 A3 2.07129 -0.00001 0.00000 -0.00013 -0.00013 2.07116 A4 2.12992 -0.00001 0.00000 -0.00004 -0.00004 2.12988 A5 2.05798 0.00000 0.00000 -0.00005 -0.00005 2.05793 A6 2.07105 0.00001 0.00000 0.00010 0.00010 2.07114 A7 1.78552 0.00000 0.00000 -0.00052 -0.00052 1.78500 A8 2.09424 0.00002 0.00000 0.00061 0.00061 2.09485 A9 2.10589 0.00000 0.00000 0.00005 0.00005 2.10594 A10 1.82380 -0.00002 0.00000 -0.00036 -0.00036 1.82344 A11 1.47814 0.00000 0.00000 -0.00061 -0.00061 1.47753 A12 1.99821 -0.00001 0.00000 -0.00005 -0.00005 1.99816 A13 1.78464 0.00000 0.00000 0.00037 0.00037 1.78501 A14 2.09517 -0.00001 0.00000 -0.00032 -0.00032 2.09485 A15 2.10593 0.00000 0.00000 -0.00003 -0.00003 2.10590 A16 1.82342 0.00001 0.00000 0.00002 0.00002 1.82344 A17 1.47711 0.00001 0.00000 0.00052 0.00052 1.47762 A18 1.99819 0.00000 0.00000 -0.00003 -0.00003 1.99816 A19 1.90461 0.00001 0.00000 -0.00019 -0.00019 1.90442 A20 1.58453 0.00001 0.00000 -0.00005 -0.00005 1.58448 A21 1.59446 -0.00003 0.00000 -0.00096 -0.00096 1.59350 A22 2.09388 0.00000 0.00000 0.00027 0.00027 2.09415 A23 2.09516 0.00001 0.00000 0.00015 0.00015 2.09532 A24 2.00987 0.00000 0.00000 0.00009 0.00009 2.00996 A25 1.90434 -0.00002 0.00000 0.00014 0.00014 1.90448 A26 1.58424 0.00001 0.00000 0.00015 0.00015 1.58439 A27 1.59289 0.00003 0.00000 0.00070 0.00070 1.59359 A28 2.09473 -0.00002 0.00000 -0.00057 -0.00057 2.09416 A29 2.09541 -0.00001 0.00000 -0.00011 -0.00011 2.09530 A30 2.00965 0.00002 0.00000 0.00029 0.00029 2.00994 D1 0.00067 -0.00001 0.00000 -0.00074 -0.00074 -0.00008 D2 2.90419 -0.00001 0.00000 -0.00071 -0.00071 2.90348 D3 -2.90342 -0.00001 0.00000 -0.00016 -0.00016 -2.90358 D4 0.00010 -0.00001 0.00000 -0.00013 -0.00013 -0.00003 D5 -1.01030 -0.00001 0.00000 -0.00020 -0.00020 -1.01049 D6 -3.01572 -0.00001 0.00000 -0.00034 -0.00034 -3.01606 D7 0.57795 0.00000 0.00000 0.00063 0.00063 0.57858 D8 1.89205 -0.00001 0.00000 -0.00077 -0.00077 1.89128 D9 -0.11337 -0.00001 0.00000 -0.00091 -0.00091 -0.11429 D10 -2.80289 0.00000 0.00000 0.00006 0.00006 -2.80283 D11 1.01049 0.00000 0.00000 -0.00003 -0.00003 1.01046 D12 3.01657 -0.00001 0.00000 -0.00056 -0.00056 3.01602 D13 -0.57950 0.00001 0.00000 0.00099 0.00099 -0.57850 D14 -1.89132 0.00001 0.00000 -0.00004 -0.00004 -1.89136 D15 0.11476 -0.00001 0.00000 -0.00057 -0.00057 0.11420 D16 2.80188 0.00001 0.00000 0.00098 0.00098 2.80286 D17 -0.86350 0.00001 0.00000 0.00033 0.00033 -0.86316 D18 -2.99709 0.00000 0.00000 0.00011 0.00011 -2.99699 D19 1.27568 0.00000 0.00000 0.00004 0.00004 1.27573 D20 -3.05896 -0.00001 0.00000 0.00005 0.00005 -3.05890 D21 1.09063 -0.00002 0.00000 -0.00018 -0.00018 1.09046 D22 -0.91977 -0.00001 0.00000 -0.00024 -0.00024 -0.92001 D23 1.23539 0.00000 0.00000 0.00026 0.00026 1.23565 D24 -0.89821 0.00000 0.00000 0.00003 0.00003 -0.89818 D25 -2.90861 0.00000 0.00000 -0.00003 -0.00003 -2.90865 D26 0.86315 0.00000 0.00000 0.00040 0.00040 0.86355 D27 2.99748 -0.00002 0.00000 -0.00012 -0.00012 2.99736 D28 -1.27557 0.00000 0.00000 0.00020 0.00020 -1.27538 D29 3.05906 0.00000 0.00000 0.00023 0.00023 3.05929 D30 -1.08979 -0.00002 0.00000 -0.00030 -0.00030 -1.09009 D31 0.92034 0.00000 0.00000 0.00002 0.00002 0.92036 D32 -1.23557 0.00000 0.00000 0.00032 0.00032 -1.23524 D33 0.89876 -0.00002 0.00000 -0.00020 -0.00020 0.89856 D34 2.90890 0.00000 0.00000 0.00012 0.00012 2.90901 D35 0.00025 -0.00002 0.00000 -0.00047 -0.00047 -0.00021 D36 -1.78890 -0.00001 0.00000 -0.00047 -0.00047 -1.78938 D37 1.80059 -0.00001 0.00000 0.00045 0.00045 1.80104 D38 1.78955 -0.00001 0.00000 -0.00052 -0.00052 1.78902 D39 0.00039 0.00001 0.00000 -0.00053 -0.00053 -0.00014 D40 -2.69331 0.00001 0.00000 0.00040 0.00040 -2.69291 D41 -1.80211 0.00000 0.00000 0.00080 0.00080 -1.80132 D42 2.69192 0.00001 0.00000 0.00079 0.00079 2.69271 D43 -0.00178 0.00002 0.00000 0.00171 0.00171 -0.00006 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.788760D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3832 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,5) 2.2711 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0873 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0839 -DE/DX = 0.0001 ! ! R9 R(4,7) 2.2733 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(4,15) 1.084 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3859 -DE/DX = 0.0001 ! ! R13 R(5,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0842 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0863 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0272 -DE/DX = 0.0 ! ! A2 A(2,1,13) 117.9142 -DE/DX = 0.0 ! ! A3 A(4,1,13) 118.6759 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0351 -DE/DX = 0.0 ! ! A5 A(1,2,14) 117.9136 -DE/DX = 0.0 ! ! A6 A(3,2,14) 118.6623 -DE/DX = 0.0 ! ! A7 A(2,3,5) 102.3025 -DE/DX = 0.0 ! ! A8 A(2,3,6) 119.9912 -DE/DX = 0.0 ! ! A9 A(2,3,16) 120.6583 -DE/DX = 0.0 ! ! A10 A(5,3,6) 104.4962 -DE/DX = 0.0 ! ! A11 A(5,3,16) 84.6913 -DE/DX = 0.0 ! ! A12 A(6,3,16) 114.4892 -DE/DX = 0.0 ! ! A13 A(1,4,7) 102.2521 -DE/DX = 0.0 ! ! A14 A(1,4,10) 120.0443 -DE/DX = 0.0 ! ! A15 A(1,4,15) 120.6611 -DE/DX = 0.0 ! ! A16 A(7,4,10) 104.4744 -DE/DX = 0.0 ! ! A17 A(7,4,15) 84.632 -DE/DX = 0.0 ! ! A18 A(10,4,15) 114.4876 -DE/DX = 0.0 ! ! A19 A(3,5,7) 109.1261 -DE/DX = 0.0 ! ! A20 A(3,5,8) 90.7869 -DE/DX = 0.0 ! ! A21 A(3,5,9) 91.3557 -DE/DX = 0.0 ! ! A22 A(7,5,8) 119.9707 -DE/DX = 0.0 ! ! A23 A(7,5,9) 120.044 -DE/DX = 0.0 ! ! A24 A(8,5,9) 115.1572 -DE/DX = 0.0 ! ! A25 A(4,7,5) 109.1106 -DE/DX = 0.0 ! ! A26 A(4,7,11) 90.77 -DE/DX = 0.0 ! ! A27 A(4,7,12) 91.2658 -DE/DX = 0.0 ! ! A28 A(5,7,11) 120.0194 -DE/DX = 0.0 ! ! A29 A(5,7,12) 120.0583 -DE/DX = 0.0 ! ! A30 A(11,7,12) 115.1445 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0382 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 166.3978 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -166.3538 -DE/DX = 0.0 ! ! D4 D(13,1,2,14) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -57.8858 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -172.7882 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) 33.1141 -DE/DX = 0.0 ! ! D8 D(13,1,4,7) 108.4066 -DE/DX = 0.0 ! ! D9 D(13,1,4,10) -6.4958 -DE/DX = 0.0 ! ! D10 D(13,1,4,15) -160.5936 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 57.8968 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 172.837 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -33.2027 -DE/DX = 0.0 ! ! D14 D(14,2,3,5) -108.3646 -DE/DX = 0.0 ! ! D15 D(14,2,3,6) 6.5755 -DE/DX = 0.0 ! ! D16 D(14,2,3,16) 160.5359 -DE/DX = 0.0 ! ! D17 D(2,3,5,7) -49.4748 -DE/DX = 0.0 ! ! D18 D(2,3,5,8) -171.7209 -DE/DX = 0.0 ! ! D19 D(2,3,5,9) 73.0913 -DE/DX = 0.0 ! ! D20 D(6,3,5,7) -175.2653 -DE/DX = 0.0 ! ! D21 D(6,3,5,8) 62.4887 -DE/DX = 0.0 ! ! D22 D(6,3,5,9) -52.6992 -DE/DX = 0.0 ! ! D23 D(16,3,5,7) 70.7826 -DE/DX = 0.0 ! ! D24 D(16,3,5,8) -51.4634 -DE/DX = 0.0 ! ! D25 D(16,3,5,9) -166.6512 -DE/DX = 0.0 ! ! D26 D(1,4,7,5) 49.4547 -DE/DX = 0.0 ! ! D27 D(1,4,7,11) 171.7429 -DE/DX = 0.0 ! ! D28 D(1,4,7,12) -73.0848 -DE/DX = 0.0 ! ! D29 D(10,4,7,5) 175.2712 -DE/DX = 0.0 ! ! D30 D(10,4,7,11) -62.4406 -DE/DX = 0.0 ! ! D31 D(10,4,7,12) 52.7317 -DE/DX = 0.0 ! ! D32 D(15,4,7,5) -70.7929 -DE/DX = 0.0 ! ! D33 D(15,4,7,11) 51.4953 -DE/DX = 0.0 ! ! D34 D(15,4,7,12) 166.6676 -DE/DX = 0.0 ! ! D35 D(3,5,7,4) 0.0144 -DE/DX = 0.0 ! ! D36 D(3,5,7,11) -102.4966 -DE/DX = 0.0 ! ! D37 D(3,5,7,12) 103.166 -DE/DX = 0.0 ! ! D38 D(8,5,7,4) 102.5334 -DE/DX = 0.0 ! ! D39 D(8,5,7,11) 0.0223 -DE/DX = 0.0 ! ! D40 D(8,5,7,12) -154.315 -DE/DX = 0.0 ! ! D41 D(9,5,7,4) -103.2535 -DE/DX = 0.0 ! ! D42 D(9,5,7,11) 154.2355 -DE/DX = 0.0 ! ! 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,-0.00000406,0.00000388,-0.00002725,0.00003706,-0.00001514,0.00001687, 0.00001491,-0.00000607,0.00000555,-0.00000224,-0.00000800,0.00000869,- 0.00000627,-0.00000026,-0.00000196,0.00000017,-0.00002728,-0.00005598, -0.00002338|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 12:18:56 2014.