Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3556. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS 6-31Reoptimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/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=-5,116=1,140=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=-5,116=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52629 0.66344 -0.28153 C 0.3831 1.41431 0.51246 C 0.38434 -1.4142 0.51213 C -1.52591 -0.66449 -0.28088 H -2.07143 1.21366 0.49984 H -1.37082 1.21302 -1.22121 H -2.07043 -1.21418 0.50129 H -1.37064 -1.21481 -1.22015 H 0.27326 -2.49816 0.3699 H 0.27129 2.49826 0.37067 C 1.25535 -0.69822 -0.28676 H 1.84347 -1.2218 -1.0575 C 1.25482 0.69925 -0.28654 H 1.84256 1.22358 -1.05705 H 0.08878 1.04708 1.50755 H 0.08996 -1.04763 1.50744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3279 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9302 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.1737 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.8662 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9933 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.0106 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2777 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 101.6415 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 99.3352 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8736 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 119.9998 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 114.7408 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 121.2469 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 101.6376 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.3427 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8673 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.9987 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.7397 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 121.25 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9503 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9886 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.0052 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.1844 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.8452 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2837 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 119.6455 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 121.1844 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 118.3925 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 121.1839 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 119.6423 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 118.3951 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.3313 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 51.8807 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -69.6234 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -62.4707 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 174.0787 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 52.5746 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 52.8131 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -70.6375 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 167.8585 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0482 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 102.2751 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -103.2121 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -102.3469 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0235 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.4893 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 103.1312 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.5454 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0326 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -59.7702 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 109.9603 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -169.1021 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 0.6285 calculate D2E/DX2 analytically ! ! D23 D(15,2,13,11) 34.6137 calculate D2E/DX2 analytically ! ! D24 D(15,2,13,14) -155.6558 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -175.248 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 62.5497 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -52.74 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -51.7972 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,7) -173.9995 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,8) 70.7107 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 69.7094 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -52.4928 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -167.7826 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,12) -109.9751 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 59.7622 calculate D2E/DX2 analytically ! ! D36 D(9,3,11,12) -0.6434 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 169.0939 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,12) 155.6432 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,13) -34.6195 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,2) -0.0101 calculate D2E/DX2 analytically ! ! D41 D(3,11,13,14) -169.8652 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,2) 169.8522 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.0029 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 -1.526293 0.663439 -0.281534 2 6 0 0.383097 1.414307 0.512460 3 6 0 0.384345 -1.414197 0.512134 4 6 0 -1.525907 -0.664490 -0.280884 5 1 0 -2.071432 1.213655 0.499841 6 1 0 -1.370818 1.213021 -1.221213 7 1 0 -2.070431 -1.214183 0.501290 8 1 0 -1.370639 -1.214805 -1.220155 9 1 0 0.273265 -2.498156 0.369900 10 1 0 0.271286 2.498261 0.370669 11 6 0 1.255352 -0.698215 -0.286765 12 1 0 1.843475 -1.221800 -1.057498 13 6 0 1.254815 0.699252 -0.286538 14 1 0 1.842558 1.223582 -1.057051 15 1 0 0.088781 1.047080 1.507552 16 1 0 0.089961 -1.047627 1.507440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.932067 2.828504 0.000000 4 C 1.327929 2.931738 2.200000 0.000000 5 H 1.100210 2.462750 3.596749 2.105840 0.000000 6 H 1.099641 2.474339 3.603798 2.105545 1.858195 7 H 2.105793 3.595676 2.462935 1.100212 2.427839 8 H 2.105478 3.604133 2.473975 1.099629 3.057273 9 H 3.695735 3.916599 1.098879 2.650069 4.392270 10 H 2.650139 1.098892 3.916647 3.695595 2.674926 11 C 3.097044 2.421227 1.381855 2.781470 3.916822 12 H 3.938474 3.398018 2.151702 3.502350 4.866543 13 C 2.781343 1.381880 2.421211 3.097134 3.456433 14 H 3.502048 2.151689 3.398030 3.938757 4.212283 15 H 2.440589 1.100766 2.671348 2.955536 2.389508 16 H 2.956425 2.671522 1.100759 2.440477 3.286377 6 7 8 9 10 6 H 0.000000 7 H 3.057416 0.000000 8 H 2.427827 1.858247 0.000000 9 H 4.359757 2.675586 2.622534 0.000000 10 H 2.623440 4.391235 4.360448 4.996418 0.000000 11 C 3.379761 3.456601 2.834416 2.153019 3.408529 12 H 4.035694 4.212901 3.218235 2.476310 4.283724 13 C 2.833994 3.916525 3.380572 3.408485 2.153064 14 H 3.217583 4.866478 4.036951 4.283714 2.476305 15 H 3.099052 3.284520 3.832287 3.727866 1.852494 16 H 3.832747 2.389011 3.098561 1.852467 3.728062 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397467 2.152055 0.000000 14 H 2.152082 2.445382 1.101841 0.000000 15 H 2.761615 3.847889 2.167805 3.111924 0.000000 16 H 2.167809 3.111921 2.761671 3.847934 2.094707 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 -1.506854 0.663672 -0.241852 2 6 0 0.417877 1.414255 0.514478 3 6 0 0.418694 -1.414249 0.514142 4 6 0 -1.506654 -0.664257 -0.241204 5 1 0 -2.036457 1.213973 0.550078 6 1 0 -1.369784 1.213230 -1.184406 7 1 0 -2.035791 -1.213866 0.551518 8 1 0 -1.369950 -1.214597 -1.183341 9 1 0 0.304679 -2.498191 0.374122 10 1 0 0.303465 2.498226 0.374906 11 6 0 1.273948 -0.698399 -0.301716 12 1 0 1.846738 -1.222073 -1.083851 13 6 0 1.273625 0.699068 -0.301485 14 1 0 1.846197 1.223309 -1.083397 15 1 0 0.143110 1.047075 1.515161 16 1 0 0.143973 -1.047632 1.515037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4087096 3.6768152 2.3961997 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 227.3716179053 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= 2.12D-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) = -234.536899937 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0100 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=19573655. 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= 1.18D-01 1.55D-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= 1.63D-02 4.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.75D-05 2.34D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 6.02D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-10 1.86D-06. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-13 6.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 244 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 -- -10.18827 -10.18825 -10.17620 -10.17530 -10.17369 Alpha occ. eigenvalues -- -10.17315 -0.80521 -0.74892 -0.70972 -0.61550 Alpha occ. eigenvalues -- -0.56738 -0.50975 -0.48463 -0.46301 -0.42163 Alpha occ. eigenvalues -- -0.40643 -0.39652 -0.35949 -0.35449 -0.33722 Alpha occ. eigenvalues -- -0.32989 -0.21960 -0.21935 Alpha virt. eigenvalues -- -0.00695 0.03029 0.09153 0.10610 0.13184 Alpha virt. eigenvalues -- 0.13460 0.14569 0.14667 0.17260 0.20228 Alpha virt. eigenvalues -- 0.20288 0.23973 0.25036 0.29335 0.34373 Alpha virt. eigenvalues -- 0.36717 0.42879 0.46386 0.50403 0.52288 Alpha virt. eigenvalues -- 0.55844 0.56990 0.58201 0.61451 0.63313 Alpha virt. eigenvalues -- 0.64179 0.67056 0.68999 0.69336 0.73647 Alpha virt. eigenvalues -- 0.76481 0.81426 0.84423 0.85105 0.86430 Alpha virt. eigenvalues -- 0.87068 0.87983 0.88660 0.93435 0.94642 Alpha virt. eigenvalues -- 0.95384 0.97935 1.02529 1.06432 1.09025 Alpha virt. eigenvalues -- 1.13810 1.17629 1.25232 1.28712 1.40615 Alpha virt. eigenvalues -- 1.46035 1.49764 1.55702 1.61964 1.63096 Alpha virt. eigenvalues -- 1.73588 1.79126 1.81050 1.93188 1.94701 Alpha virt. eigenvalues -- 1.96218 1.98519 2.00118 2.02796 2.06691 Alpha virt. eigenvalues -- 2.13012 2.14993 2.20378 2.21626 2.23789 Alpha virt. eigenvalues -- 2.27623 2.29586 2.48890 2.52325 2.58552 Alpha virt. eigenvalues -- 2.60590 2.61670 2.70064 2.75567 2.87480 Alpha virt. eigenvalues -- 3.05156 4.14296 4.25621 4.27530 4.30156 Alpha virt. eigenvalues -- 4.43405 4.54045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016932 0.104366 -0.018666 0.578229 0.377359 0.382953 2 C 0.104366 5.119494 -0.036225 -0.018674 -0.010419 -0.011194 3 C -0.018666 -0.036225 5.119521 0.104351 0.001243 0.001064 4 C 0.578229 -0.018674 0.104351 5.016951 -0.041000 -0.036882 5 H 0.377359 -0.010419 0.001243 -0.041000 0.577268 -0.040543 6 H 0.382953 -0.011194 0.001064 -0.036882 -0.040543 0.563272 7 H -0.041006 0.001239 -0.010417 0.377353 -0.010216 0.005407 8 H -0.036887 0.001068 -0.011200 0.382972 0.005405 -0.010068 9 H 0.001337 0.000523 0.360400 -0.006146 -0.000036 -0.000039 10 H -0.006143 0.360396 0.000523 0.001337 0.000238 -0.001028 11 C -0.028134 -0.044841 0.552990 -0.020136 0.000713 0.000496 12 H 0.000003 0.006680 -0.058902 0.000785 0.000008 -0.000012 13 C -0.020142 0.552995 -0.044836 -0.028142 0.000299 -0.003847 14 H 0.000782 -0.058903 0.006680 0.000003 -0.000057 0.000620 15 H -0.015648 0.369195 0.005783 -0.007101 -0.003208 0.001266 16 H -0.007089 0.005778 0.369203 -0.015644 0.000613 -0.000017 7 8 9 10 11 12 1 C -0.041006 -0.036887 0.001337 -0.006143 -0.028134 0.000003 2 C 0.001239 0.001068 0.000523 0.360396 -0.044841 0.006680 3 C -0.010417 -0.011200 0.360400 0.000523 0.552990 -0.058902 4 C 0.377353 0.382972 -0.006146 0.001337 -0.020136 0.000785 5 H -0.010216 0.005405 -0.000036 0.000238 0.000713 0.000008 6 H 0.005407 -0.010068 -0.000039 -0.001028 0.000496 -0.000012 7 H 0.577302 -0.040537 0.000240 -0.000036 0.000302 -0.000057 8 H -0.040537 0.563255 -0.001030 -0.000039 -0.003861 0.000618 9 H 0.000240 -0.001030 0.574725 -0.000009 -0.027489 -0.006829 10 H -0.000036 -0.000039 -0.000009 0.574728 0.005458 -0.000154 11 C 0.000302 -0.003861 -0.027489 0.005458 4.792791 0.369288 12 H -0.000057 0.000618 -0.006829 -0.000154 0.369288 0.616972 13 C 0.000714 0.000496 0.005458 -0.027489 0.564802 -0.044622 14 H 0.000008 -0.000011 -0.000154 -0.006829 -0.044620 -0.008074 15 H 0.000616 -0.000017 -0.000080 -0.041141 -0.013705 -0.000026 16 H -0.003210 0.001264 -0.041141 -0.000080 -0.028860 0.005020 13 14 15 16 1 C -0.020142 0.000782 -0.015648 -0.007089 2 C 0.552995 -0.058903 0.369195 0.005778 3 C -0.044836 0.006680 0.005783 0.369203 4 C -0.028142 0.000003 -0.007101 -0.015644 5 H 0.000299 -0.000057 -0.003208 0.000613 6 H -0.003847 0.000620 0.001266 -0.000017 7 H 0.000714 0.000008 0.000616 -0.003210 8 H 0.000496 -0.000011 -0.000017 0.001264 9 H 0.005458 -0.000154 -0.000080 -0.041141 10 H -0.027489 -0.006829 -0.041141 -0.000080 11 C 0.564802 -0.044620 -0.013705 -0.028860 12 H -0.044622 -0.008074 -0.000026 0.005020 13 C 4.792807 0.369286 -0.028860 -0.013700 14 H 0.369286 0.616976 0.005020 -0.000026 15 H -0.028860 0.005020 0.567454 0.005957 16 H -0.013700 -0.000026 0.005957 0.567423 Mulliken charges: 1 1 C -0.288246 2 C -0.341479 3 C -0.341511 4 C -0.288256 5 H 0.142334 6 H 0.148553 7 H 0.142298 8 H 0.148573 9 H 0.140271 10 H 0.140269 11 C -0.075194 12 H 0.119304 13 C -0.075219 14 H 0.119299 15 H 0.154495 16 H 0.154510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002641 2 C -0.046715 3 C -0.046730 4 C 0.002615 11 C 0.044110 13 C 0.044080 APT charges: 1 1 C -0.863620 2 C -0.819874 3 C -0.819895 4 C -0.863717 5 H 0.454845 6 H 0.389212 7 H 0.454696 8 H 0.389339 9 H 0.510702 10 H 0.510733 11 C -0.501582 12 H 0.490384 13 C -0.501572 14 H 0.490386 15 H 0.339941 16 H 0.340022 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019564 2 C 0.030800 3 C 0.030829 4 C -0.019682 11 C -0.011198 13 C -0.011186 Electronic spatial extent (au): = 592.2032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4160 Y= 0.0000 Z= 0.0408 Tot= 0.4180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8681 YY= -35.9223 ZZ= -36.6815 XY= -0.0013 XZ= -2.5849 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0441 YY= 1.9017 ZZ= 1.1425 XY= -0.0013 XZ= -2.5849 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4353 YYY= 0.0005 ZZZ= 0.5432 XYY= -1.2249 XXY= 0.0037 XXZ= -1.6161 XZZ= -0.9296 YZZ= -0.0019 YYZ= -1.4339 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.2199 YYYY= -307.9000 ZZZZ= -106.9693 XXXY= -0.0094 XXXZ= -16.4486 YYYX= -0.0047 YYYZ= 0.0040 ZZZX= -2.5407 ZZZY= -0.0041 XXYY= -117.6807 XXZZ= -79.4458 YYZZ= -71.8770 XXYZ= -0.0003 YYXZ= -4.5207 ZZXY= 0.0010 N-N= 2.273716179053D+02 E-N=-9.969234382213D+02 KE= 2.322176956838D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.149 -0.004 134.948 -11.865 -0.003 77.387 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 -0.002401015 0.077086765 0.000602915 2 6 -0.010623687 0.008358281 0.003645113 3 6 -0.010630076 -0.008371708 0.003651897 4 6 -0.002381614 -0.077082025 0.000646482 5 1 0.002660972 -0.002806040 -0.008132584 6 1 -0.003998842 -0.003267841 0.009016994 7 1 0.002647466 0.002794672 -0.008146721 8 1 -0.003994822 0.003261235 0.009017395 9 1 0.003596351 0.006854521 0.003668134 10 1 0.003600692 -0.006862466 0.003664192 11 6 0.015438590 -0.002703065 -0.003174098 12 1 -0.006990177 0.003413192 0.004432923 13 6 0.015414270 0.002735404 -0.003166888 14 1 -0.006984351 -0.003424339 0.004430286 15 1 0.002321100 0.003587983 -0.010078322 16 1 0.002325145 -0.003574568 -0.010077719 ------------------------------------------------------------------- Cartesian Forces: Max 0.077086765 RMS 0.016909316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068746761 RMS 0.008318717 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 --- -0.03667 0.00191 0.00873 0.01294 0.01498 Eigenvalues --- 0.01651 0.02027 0.02427 0.02868 0.03038 Eigenvalues --- 0.03112 0.03211 0.03763 0.04675 0.04908 Eigenvalues --- 0.05364 0.05375 0.05528 0.05798 0.06038 Eigenvalues --- 0.06613 0.06837 0.07600 0.10380 0.12134 Eigenvalues --- 0.12605 0.16172 0.17144 0.32789 0.32816 Eigenvalues --- 0.32923 0.32954 0.33079 0.33088 0.33421 Eigenvalues --- 0.33502 0.33746 0.33767 0.39741 0.46501 Eigenvalues --- 0.48201 0.64785 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D39 1 -0.57282 -0.57272 -0.19735 0.19706 -0.18325 D23 D38 D24 A15 A9 1 0.18320 -0.16313 0.16307 0.10110 0.10108 RFO step: Lambda0=9.763410646D-04 Lambda=-1.30983135D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04229322 RMS(Int)= 0.00076541 Iteration 2 RMS(Cart)= 0.00070905 RMS(Int)= 0.00043057 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00043057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.00192 0.00000 0.11739 0.11754 4.27494 R2 2.50942 0.06875 0.00000 0.09252 0.09299 2.60241 R3 2.07910 -0.00850 0.00000 -0.02652 -0.02652 2.05258 R4 2.07802 -0.00990 0.00000 -0.02965 -0.02965 2.04837 R5 2.07661 -0.00761 0.00000 -0.02195 -0.02195 2.05465 R6 2.61138 0.00839 0.00000 0.00266 0.00241 2.61378 R7 2.08015 -0.01093 0.00000 -0.03222 -0.03222 2.04793 R8 4.15740 0.00193 0.00000 0.11753 0.11768 4.27508 R9 2.07658 -0.00760 0.00000 -0.02193 -0.02193 2.05465 R10 2.61133 0.00841 0.00000 0.00270 0.00245 2.61378 R11 2.08013 -0.01092 0.00000 -0.03221 -0.03221 2.04793 R12 2.07910 -0.00850 0.00000 -0.02652 -0.02652 2.05258 R13 2.07800 -0.00990 0.00000 -0.02963 -0.02963 2.04837 R14 2.08218 -0.00845 0.00000 -0.02441 -0.02441 2.05777 R15 2.64083 0.00666 0.00000 0.01620 0.01574 2.65657 R16 2.08218 -0.00845 0.00000 -0.02441 -0.02441 2.05777 A1 1.91864 -0.00564 0.00000 -0.01314 -0.01294 1.90570 A2 1.57383 0.00280 0.00000 0.00561 0.00558 1.57941 A3 1.58591 0.00288 0.00000 0.00095 0.00083 1.58674 A4 2.09428 0.00249 0.00000 0.00539 0.00506 2.09934 A5 2.09458 -0.00069 0.00000 -0.00021 0.00007 2.09465 A6 2.01198 -0.00179 0.00000 -0.00225 -0.00226 2.00972 A7 1.77398 -0.00109 0.00000 0.03203 0.03218 1.80616 A8 1.73373 0.00687 0.00000 0.03868 0.03788 1.77161 A9 1.55114 -0.00242 0.00000 -0.05670 -0.05665 1.49449 A10 2.09439 0.00052 0.00000 0.00079 -0.00076 2.09363 A11 2.00260 0.00003 0.00000 -0.00042 0.00006 2.00267 A12 2.11616 -0.00213 0.00000 -0.00748 -0.00658 2.10958 A13 1.77391 -0.00109 0.00000 0.03207 0.03222 1.80613 A14 1.73386 0.00688 0.00000 0.03869 0.03789 1.77174 A15 1.55103 -0.00242 0.00000 -0.05671 -0.05666 1.49437 A16 2.09437 0.00052 0.00000 0.00077 -0.00078 2.09359 A17 2.00259 0.00003 0.00000 -0.00040 0.00009 2.00267 A18 2.11621 -0.00213 0.00000 -0.00751 -0.00660 2.10961 A19 1.91899 -0.00568 0.00000 -0.01338 -0.01318 1.90581 A20 2.09420 0.00249 0.00000 0.00540 0.00508 2.09927 A21 2.09449 -0.00068 0.00000 -0.00010 0.00018 2.09467 A22 1.57402 0.00282 0.00000 0.00569 0.00566 1.57967 A23 1.58555 0.00290 0.00000 0.00100 0.00088 1.58643 A24 2.01208 -0.00180 0.00000 -0.00234 -0.00234 2.00973 A25 2.08821 -0.00237 0.00000 -0.01356 -0.01376 2.07444 A26 2.11507 0.00234 0.00000 0.01120 0.01117 2.12624 A27 2.06634 0.00000 0.00000 -0.00298 -0.00331 2.06303 A28 2.11506 0.00234 0.00000 0.01118 0.01114 2.12620 A29 2.08815 -0.00236 0.00000 -0.01350 -0.01370 2.07445 A30 2.06638 0.00000 0.00000 -0.00301 -0.00334 2.06304 D1 3.06011 -0.00137 0.00000 -0.00423 -0.00327 3.05683 D2 0.90549 -0.00401 0.00000 -0.02950 -0.02941 0.87608 D3 -1.21516 -0.00194 0.00000 -0.01465 -0.01426 -1.22942 D4 -1.09032 0.00124 0.00000 0.00100 0.00159 -1.08873 D5 3.03825 -0.00140 0.00000 -0.02427 -0.02455 3.01370 D6 0.91760 0.00066 0.00000 -0.00942 -0.00939 0.90821 D7 0.92176 -0.00048 0.00000 -0.00114 -0.00055 0.92122 D8 -1.23286 -0.00312 0.00000 -0.02641 -0.02669 -1.25954 D9 2.92968 -0.00105 0.00000 -0.01156 -0.01153 2.91815 D10 -0.00084 0.00001 0.00000 0.00012 0.00012 -0.00072 D11 1.78504 0.00098 0.00000 0.00100 0.00086 1.78590 D12 -1.80139 0.00055 0.00000 0.00799 0.00781 -1.79358 D13 -1.78629 -0.00097 0.00000 -0.00081 -0.00068 -1.78697 D14 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D15 2.69635 -0.00043 0.00000 0.00705 0.00701 2.70336 D16 1.79998 -0.00054 0.00000 -0.00770 -0.00753 1.79245 D17 -2.69733 0.00044 0.00000 -0.00683 -0.00679 -2.70411 D18 -0.00057 0.00000 0.00000 0.00016 0.00016 -0.00041 D19 -1.04319 -0.00055 0.00000 0.01979 0.02057 -1.02262 D20 1.91917 -0.00067 0.00000 -0.01534 -0.01489 1.90428 D21 -2.95139 -0.00403 0.00000 -0.04531 -0.04481 -2.99620 D22 0.01097 -0.00415 0.00000 -0.08044 -0.08027 -0.06930 D23 0.60412 0.00039 0.00000 -0.02516 -0.02490 0.57922 D24 -2.71671 0.00027 0.00000 -0.06029 -0.06036 -2.77707 D25 -3.05865 0.00136 0.00000 0.00407 0.00311 -3.05554 D26 1.09170 -0.00124 0.00000 -0.00115 -0.00175 1.08995 D27 -0.92049 0.00048 0.00000 0.00108 0.00048 -0.92001 D28 -0.90403 0.00401 0.00000 0.02934 0.02925 -0.87478 D29 -3.03686 0.00140 0.00000 0.02412 0.02440 -3.01247 D30 1.23414 0.00312 0.00000 0.02635 0.02662 1.26076 D31 1.21666 0.00194 0.00000 0.01446 0.01407 1.23073 D32 -0.91617 -0.00067 0.00000 0.00924 0.00921 -0.90696 D33 -2.92836 0.00105 0.00000 0.01147 0.01143 -2.91692 D34 -1.91943 0.00067 0.00000 0.01539 0.01494 -1.90449 D35 1.04305 0.00055 0.00000 -0.01980 -0.02058 1.02246 D36 -0.01123 0.00415 0.00000 0.08054 0.08037 0.06914 D37 2.95124 0.00403 0.00000 0.04535 0.04485 2.99609 D38 2.71649 -0.00027 0.00000 0.06035 0.06042 2.77690 D39 -0.60423 -0.00040 0.00000 0.02516 0.02490 -0.57933 D40 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00011 D41 -2.96471 0.00036 0.00000 0.03584 0.03635 -2.92836 D42 2.96448 -0.00036 0.00000 -0.03578 -0.03629 2.92819 D43 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.068747 0.000450 NO RMS Force 0.008319 0.000300 NO Maximum Displacement 0.131528 0.001800 NO RMS Displacement 0.042105 0.001200 NO Predicted change in Energy=-6.476557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580068 0.688004 -0.281924 2 6 0 0.407661 1.432325 0.500680 3 6 0 0.408886 -1.432154 0.500392 4 6 0 -1.579745 -0.689131 -0.281373 5 1 0 -2.102534 1.235923 0.496917 6 1 0 -1.437331 1.229880 -1.209796 7 1 0 -2.101704 -1.236614 0.498119 8 1 0 -1.437134 -1.231702 -1.208855 9 1 0 0.342866 -2.510402 0.377146 10 1 0 0.340829 2.510568 0.377828 11 6 0 1.297714 -0.702346 -0.268035 12 1 0 1.874647 -1.216639 -1.035112 13 6 0 1.297165 0.703450 -0.267853 14 1 0 1.873731 1.218407 -1.034758 15 1 0 0.072669 1.063816 1.463187 16 1 0 0.073759 -1.064259 1.463087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262200 0.000000 3 C 3.010486 2.864480 0.000000 4 C 1.377135 3.010310 2.262276 0.000000 5 H 1.086177 2.517869 3.664134 2.141233 0.000000 6 H 1.083951 2.524026 3.663289 2.136552 1.831776 7 H 2.141197 3.663353 2.518194 1.086179 2.472538 8 H 2.136563 3.663716 2.523786 1.083948 3.072717 9 H 3.789703 3.945194 1.087275 2.728939 4.475409 10 H 2.728893 1.087275 3.945214 3.789621 2.758427 11 C 3.196075 2.437199 1.383154 2.877520 3.987948 12 H 4.016218 3.395249 2.133699 3.574801 4.917330 13 C 2.877309 1.383155 2.437220 3.196260 3.525103 14 H 3.574467 2.133704 3.395281 4.016564 4.261105 15 H 2.432733 1.083716 2.696272 2.974355 2.386379 16 H 2.975001 2.696414 1.083716 2.432681 3.310675 6 7 8 9 10 6 H 0.000000 7 H 3.072777 0.000000 8 H 2.461582 1.831785 0.000000 9 H 4.435899 2.759183 2.705342 0.000000 10 H 2.706024 4.474573 4.436586 5.020971 0.000000 11 C 3.478633 3.525404 2.940196 2.144075 3.414028 12 H 4.121306 4.261755 3.316369 2.452477 4.270957 13 C 2.939703 3.987840 3.479467 3.414023 2.144099 14 H 3.315705 4.917410 4.122520 4.270953 2.452523 15 H 3.074495 3.309265 3.832587 3.745334 1.828389 16 H 3.832854 2.386107 3.074103 1.828392 3.745464 11 12 13 14 15 11 C 0.000000 12 H 1.088924 0.000000 13 C 1.405796 2.146838 0.000000 14 H 2.146848 2.435047 1.088923 0.000000 15 H 2.759927 3.832636 2.150757 3.083416 0.000000 16 H 2.150775 3.083410 2.760012 3.832714 2.128075 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 -1.565251 0.688551 -0.230032 2 6 0 0.443611 1.432179 0.497320 3 6 0 0.443827 -1.432300 0.497032 4 6 0 -1.565394 -0.688584 -0.229474 5 1 0 -2.065797 1.236655 0.562947 6 1 0 -1.448027 1.230375 -1.161502 7 1 0 -2.065798 -1.235883 0.564155 8 1 0 -1.448664 -1.231207 -1.160537 9 1 0 0.374049 -2.510525 0.375672 10 1 0 0.373785 2.510445 0.376350 11 6 0 1.311330 -0.702805 -0.295678 12 1 0 1.866658 -1.217301 -1.078403 13 6 0 1.311277 0.702991 -0.295497 14 1 0 1.866604 1.217745 -1.078053 15 1 0 0.135224 1.063789 1.468724 16 1 0 0.135567 -1.064286 1.468619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3509562 3.4965321 2.2812579 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 224.6371064698 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= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS 6-31Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000003 -0.003761 0.000099 Ang= 0.43 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) = -234.543644326 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336730 0.008742862 0.000617853 2 6 -0.001102923 0.000887972 -0.002236538 3 6 -0.001101761 -0.000888053 -0.002235044 4 6 0.000333694 -0.008741283 0.000613639 5 1 -0.000532021 -0.000062650 -0.000130363 6 1 -0.000585935 0.000260333 -0.000128577 7 1 -0.000535266 0.000059358 -0.000134277 8 1 -0.000581766 -0.000260427 -0.000127616 9 1 0.000824534 -0.000168466 0.000953552 10 1 0.000824850 0.000168569 0.000950399 11 6 0.002330430 0.000150862 0.001660709 12 1 -0.000837260 0.000099893 -0.000713763 13 6 0.002327766 -0.000150709 0.001659787 14 1 -0.000836419 -0.000100821 -0.000713299 15 1 -0.000432924 -0.000092427 -0.000017761 16 1 -0.000431728 0.000094987 -0.000018702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742862 RMS 0.001998782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008849747 RMS 0.001042259 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 --- -0.03335 0.00191 0.00873 0.01296 0.01498 Eigenvalues --- 0.01807 0.02027 0.02426 0.02866 0.03048 Eigenvalues --- 0.03113 0.03211 0.03815 0.04673 0.04906 Eigenvalues --- 0.05363 0.05370 0.05522 0.05798 0.06012 Eigenvalues --- 0.06563 0.06834 0.07598 0.10377 0.12129 Eigenvalues --- 0.12595 0.16102 0.17141 0.32789 0.32831 Eigenvalues --- 0.32945 0.32954 0.33088 0.33099 0.33421 Eigenvalues --- 0.33566 0.33767 0.33877 0.39534 0.46493 Eigenvalues --- 0.48178 0.62684 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D39 1 -0.57323 -0.57312 -0.20185 0.20164 -0.18191 D23 D38 D24 D12 D16 1 0.18185 -0.14861 0.14857 -0.10193 0.10188 RFO step: Lambda0=1.200601126D-05 Lambda=-4.74054985D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01103622 RMS(Int)= 0.00009302 Iteration 2 RMS(Cart)= 0.00008744 RMS(Int)= 0.00005802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27494 0.00053 0.00000 0.02044 0.02044 4.29538 R2 2.60241 0.00885 0.00000 0.01520 0.01522 2.61762 R3 2.05258 0.00013 0.00000 0.00060 0.00060 2.05317 R4 2.04837 0.00016 0.00000 0.00098 0.00098 2.04935 R5 2.05465 0.00001 0.00000 0.00026 0.00026 2.05491 R6 2.61378 0.00099 0.00000 -0.00089 -0.00090 2.61289 R7 2.04793 0.00015 0.00000 0.00112 0.00112 2.04904 R8 4.27508 0.00054 0.00000 0.02039 0.02039 4.29548 R9 2.05465 0.00001 0.00000 0.00025 0.00025 2.05491 R10 2.61378 0.00099 0.00000 -0.00088 -0.00089 2.61289 R11 2.04793 0.00015 0.00000 0.00112 0.00112 2.04905 R12 2.05258 0.00013 0.00000 0.00059 0.00059 2.05317 R13 2.04837 0.00016 0.00000 0.00098 0.00098 2.04934 R14 2.05777 0.00001 0.00000 0.00059 0.00059 2.05836 R15 2.65657 0.00080 0.00000 0.00270 0.00268 2.65925 R16 2.05777 0.00001 0.00000 0.00059 0.00059 2.05836 A1 1.90570 -0.00073 0.00000 -0.00139 -0.00139 1.90431 A2 1.57941 0.00054 0.00000 0.00441 0.00441 1.58383 A3 1.58674 0.00050 0.00000 0.00497 0.00498 1.59172 A4 2.09934 0.00017 0.00000 -0.00426 -0.00429 2.09505 A5 2.09465 -0.00015 0.00000 0.00079 0.00082 2.09546 A6 2.00972 -0.00012 0.00000 0.00029 0.00026 2.00998 A7 1.80616 0.00016 0.00000 0.01601 0.01598 1.82214 A8 1.77161 0.00124 0.00000 0.01106 0.01098 1.78259 A9 1.49449 -0.00071 0.00000 -0.01543 -0.01541 1.47908 A10 2.09363 0.00006 0.00000 0.00052 0.00028 2.09391 A11 2.00267 -0.00006 0.00000 -0.00343 -0.00336 1.99931 A12 2.10958 -0.00035 0.00000 -0.00273 -0.00266 2.10692 A13 1.80613 0.00016 0.00000 0.01604 0.01600 1.82213 A14 1.77174 0.00124 0.00000 0.01096 0.01088 1.78262 A15 1.49437 -0.00071 0.00000 -0.01536 -0.01534 1.47903 A16 2.09359 0.00006 0.00000 0.00055 0.00031 2.09390 A17 2.00267 -0.00006 0.00000 -0.00344 -0.00336 1.99931 A18 2.10961 -0.00035 0.00000 -0.00275 -0.00268 2.10693 A19 1.90581 -0.00074 0.00000 -0.00145 -0.00146 1.90435 A20 2.09927 0.00017 0.00000 -0.00421 -0.00424 2.09503 A21 2.09467 -0.00015 0.00000 0.00078 0.00081 2.09548 A22 1.57967 0.00054 0.00000 0.00426 0.00427 1.58394 A23 1.58643 0.00050 0.00000 0.00513 0.00514 1.59156 A24 2.00973 -0.00012 0.00000 0.00027 0.00024 2.00998 A25 2.07444 -0.00026 0.00000 -0.00334 -0.00345 2.07099 A26 2.12624 0.00032 0.00000 0.00346 0.00345 2.12968 A27 2.06303 -0.00013 0.00000 -0.00449 -0.00461 2.05842 A28 2.12620 0.00032 0.00000 0.00347 0.00346 2.12966 A29 2.07445 -0.00026 0.00000 -0.00334 -0.00345 2.07100 A30 2.06304 -0.00013 0.00000 -0.00450 -0.00462 2.05843 D1 3.05683 -0.00007 0.00000 0.00141 0.00154 3.05837 D2 0.87608 -0.00075 0.00000 -0.01063 -0.01065 0.86543 D3 -1.22942 -0.00029 0.00000 -0.00525 -0.00523 -1.23464 D4 -1.08873 0.00016 0.00000 -0.00168 -0.00159 -1.09032 D5 3.01370 -0.00051 0.00000 -0.01373 -0.01378 2.99992 D6 0.90821 -0.00006 0.00000 -0.00834 -0.00836 0.89985 D7 0.92122 0.00006 0.00000 -0.00122 -0.00112 0.92010 D8 -1.25954 -0.00061 0.00000 -0.01326 -0.01330 -1.27284 D9 2.91815 -0.00016 0.00000 -0.00788 -0.00788 2.91027 D10 -0.00072 0.00000 0.00000 0.00047 0.00047 -0.00025 D11 1.78590 0.00026 0.00000 0.00280 0.00278 1.78869 D12 -1.79358 -0.00006 0.00000 -0.00538 -0.00539 -1.79896 D13 -1.78697 -0.00026 0.00000 -0.00207 -0.00206 -1.78902 D14 -0.00035 0.00000 0.00000 0.00026 0.00026 -0.00009 D15 2.70336 -0.00032 0.00000 -0.00791 -0.00791 2.69545 D16 1.79245 0.00006 0.00000 0.00616 0.00617 1.79862 D17 -2.70411 0.00032 0.00000 0.00849 0.00849 -2.69563 D18 -0.00041 0.00000 0.00000 0.00032 0.00032 -0.00009 D19 -1.02262 0.00027 0.00000 0.00967 0.00973 -1.01289 D20 1.90428 -0.00010 0.00000 -0.01461 -0.01459 1.88969 D21 -2.99620 -0.00084 0.00000 -0.01839 -0.01835 -3.01455 D22 -0.06930 -0.00121 0.00000 -0.04268 -0.04266 -0.11197 D23 0.57922 0.00010 0.00000 -0.00255 -0.00253 0.57670 D24 -2.77707 -0.00027 0.00000 -0.02683 -0.02684 -2.80391 D25 -3.05554 0.00007 0.00000 -0.00224 -0.00237 -3.05791 D26 1.08995 -0.00016 0.00000 0.00088 0.00079 1.09074 D27 -0.92001 -0.00006 0.00000 0.00043 0.00033 -0.91968 D28 -0.87478 0.00074 0.00000 0.00980 0.00982 -0.86496 D29 -3.01247 0.00051 0.00000 0.01292 0.01297 -2.99949 D30 1.26076 0.00061 0.00000 0.01247 0.01251 1.27327 D31 1.23073 0.00029 0.00000 0.00441 0.00439 1.23511 D32 -0.90696 0.00006 0.00000 0.00752 0.00754 -0.89942 D33 -2.91692 0.00016 0.00000 0.00708 0.00708 -2.90984 D34 -1.90449 0.00010 0.00000 0.01475 0.01472 -1.88977 D35 1.02246 -0.00027 0.00000 -0.00959 -0.00964 1.01282 D36 0.06914 0.00121 0.00000 0.04278 0.04277 0.11190 D37 2.99609 0.00084 0.00000 0.01845 0.01840 3.01450 D38 2.77690 0.00027 0.00000 0.02695 0.02696 2.80386 D39 -0.57933 -0.00010 0.00000 0.00262 0.00260 -0.57673 D40 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D41 -2.92836 0.00039 0.00000 0.02408 0.02409 -2.90427 D42 2.92819 -0.00038 0.00000 -0.02398 -0.02399 2.90420 D43 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.008850 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.040064 0.001800 NO RMS Displacement 0.011016 0.001200 NO Predicted change in Energy=-2.337763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588693 0.692018 -0.282401 2 6 0 0.412703 1.436877 0.496194 3 6 0 0.413834 -1.436627 0.496115 4 6 0 -1.588249 -0.693169 -0.282197 5 1 0 -2.111380 1.235825 0.499608 6 1 0 -1.455160 1.235162 -1.211505 7 1 0 -2.110526 -1.237064 0.500025 8 1 0 -1.454454 -1.236514 -1.211144 9 1 0 0.363965 -2.516913 0.382301 10 1 0 0.362030 2.517140 0.382512 11 6 0 1.309958 -0.703101 -0.259340 12 1 0 1.879519 -1.213193 -1.035124 13 6 0 1.309424 0.704111 -0.259288 14 1 0 1.878618 1.214699 -1.035014 15 1 0 0.064463 1.067858 1.454462 16 1 0 0.065362 -1.067986 1.454444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273018 0.000000 3 C 3.024456 2.873504 0.000000 4 C 1.385187 3.024367 2.273068 0.000000 5 H 1.086493 2.532080 3.676781 2.146137 0.000000 6 H 1.084468 2.538865 3.680701 2.144711 1.832630 7 H 2.146127 3.676501 2.532239 1.086493 2.472889 8 H 2.144719 3.680801 2.538756 1.084467 3.077448 9 H 3.814701 3.955730 1.087409 2.752951 4.497125 10 H 2.752908 1.087410 3.955738 3.814644 2.788052 11 C 3.216997 2.440370 1.382682 2.898314 4.005121 12 H 4.028016 3.394017 2.131395 3.586466 4.927511 13 C 2.898235 1.382681 2.440384 3.217052 3.544086 14 H 3.586345 2.131400 3.394036 4.028134 4.274997 15 H 2.427112 1.084308 2.704244 2.974669 2.382068 16 H 2.974919 2.704298 1.084308 2.427105 3.310205 6 7 8 9 10 6 H 0.000000 7 H 3.077457 0.000000 8 H 2.471676 1.832630 0.000000 9 H 4.464023 2.788365 2.735898 0.000000 10 H 2.736154 4.496820 4.464222 5.034054 0.000000 11 C 3.508470 3.544215 2.971941 2.143949 3.417674 12 H 4.140729 4.275244 3.338698 2.450649 4.269409 13 C 2.971810 4.005094 3.508715 3.417678 2.143953 14 H 3.338509 4.927551 4.141115 4.269413 2.450668 15 H 3.073210 3.309712 3.837016 3.753640 1.827031 16 H 3.837155 2.382014 3.073044 1.827032 3.753689 11 12 13 14 15 11 C 0.000000 12 H 1.089235 0.000000 13 C 1.407213 2.145457 0.000000 14 H 2.145461 2.427892 1.089235 0.000000 15 H 2.761281 3.833492 2.149227 3.083863 0.000000 16 H 2.149236 3.083861 2.761321 3.833530 2.135844 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 -1.576309 0.692549 -0.227524 2 6 0 0.447678 1.436737 0.490996 3 6 0 0.447851 -1.436767 0.490892 4 6 0 -1.576319 -0.692639 -0.227330 5 1 0 -2.075246 1.236523 0.569734 6 1 0 -1.470381 1.235655 -1.160200 7 1 0 -2.075202 -1.236366 0.570132 8 1 0 -1.470486 -1.236021 -1.159854 9 1 0 0.394249 -2.517036 0.378620 10 1 0 0.393994 2.517018 0.378875 11 6 0 1.321275 -0.703534 -0.290970 12 1 0 1.867262 -1.213809 -1.083404 13 6 0 1.321211 0.703679 -0.290906 14 1 0 1.867172 1.214083 -1.083274 15 1 0 0.128066 1.067827 1.459231 16 1 0 0.128255 -1.068017 1.459192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3396870 3.4600562 2.2574032 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 224.0146955507 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS 6-31Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000599 -0.000006 Ang= 0.07 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) = -234.543893921 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000168959 0.000564037 -0.000066588 2 6 -0.000001946 0.000231365 -0.000009227 3 6 -0.000001285 -0.000228412 -0.000008613 4 6 -0.000171160 -0.000565111 -0.000071234 5 1 0.000044063 -0.000096709 -0.000100745 6 1 -0.000083019 -0.000093606 0.000172368 7 1 0.000045075 0.000095461 -0.000100629 8 1 -0.000084089 0.000094926 0.000171490 9 1 -0.000008201 0.000056674 0.000157474 10 1 -0.000008224 -0.000056949 0.000156572 11 6 0.000258409 -0.000054360 0.000011241 12 1 -0.000063828 0.000074560 0.000045085 13 6 0.000258591 0.000051779 0.000011351 14 1 -0.000064084 -0.000074685 0.000045151 15 1 0.000024067 0.000087157 -0.000206737 16 1 0.000024590 -0.000086125 -0.000206958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565111 RMS 0.000162332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455377 RMS 0.000095990 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03383 0.00191 0.00873 0.01295 0.01498 Eigenvalues --- 0.01922 0.02026 0.02425 0.02863 0.02999 Eigenvalues --- 0.03109 0.03211 0.03742 0.04672 0.04906 Eigenvalues --- 0.05361 0.05364 0.05496 0.05798 0.05929 Eigenvalues --- 0.06504 0.06831 0.07597 0.10374 0.12120 Eigenvalues --- 0.12579 0.16056 0.17138 0.32789 0.32830 Eigenvalues --- 0.32923 0.32954 0.33085 0.33088 0.33421 Eigenvalues --- 0.33511 0.33766 0.33791 0.39505 0.46488 Eigenvalues --- 0.48161 0.62483 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D39 1 -0.57614 -0.57605 -0.19855 0.19831 -0.18046 D23 D38 D24 A15 A9 1 0.18039 -0.15041 0.15035 0.10265 0.10263 RFO step: Lambda0=7.259435591D-07 Lambda=-5.81963539D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161432 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29538 0.00021 0.00000 -0.00108 -0.00108 4.29430 R2 2.61762 0.00046 0.00000 0.00135 0.00135 2.61898 R3 2.05317 -0.00014 0.00000 -0.00043 -0.00043 2.05274 R4 2.04935 -0.00021 0.00000 -0.00060 -0.00060 2.04875 R5 2.05491 -0.00007 0.00000 -0.00022 -0.00022 2.05469 R6 2.61289 0.00019 0.00000 0.00067 0.00067 2.61356 R7 2.04904 -0.00022 0.00000 -0.00060 -0.00060 2.04844 R8 4.29548 0.00021 0.00000 -0.00119 -0.00119 4.29429 R9 2.05491 -0.00007 0.00000 -0.00022 -0.00022 2.05469 R10 2.61289 0.00019 0.00000 0.00067 0.00067 2.61356 R11 2.04905 -0.00022 0.00000 -0.00060 -0.00060 2.04845 R12 2.05317 -0.00014 0.00000 -0.00044 -0.00044 2.05274 R13 2.04934 -0.00021 0.00000 -0.00059 -0.00059 2.04875 R14 2.05836 -0.00010 0.00000 -0.00031 -0.00031 2.05805 R15 2.65925 0.00016 0.00000 -0.00004 -0.00004 2.65921 R16 2.05836 -0.00010 0.00000 -0.00031 -0.00031 2.05805 A1 1.90431 -0.00002 0.00000 0.00014 0.00014 1.90445 A2 1.58383 0.00002 0.00000 0.00080 0.00080 1.58462 A3 1.59172 0.00004 0.00000 0.00153 0.00153 1.59325 A4 2.09505 0.00000 0.00000 -0.00094 -0.00094 2.09411 A5 2.09546 -0.00001 0.00000 -0.00005 -0.00005 2.09541 A6 2.00998 0.00000 0.00000 -0.00004 -0.00004 2.00994 A7 1.82214 0.00000 0.00000 0.00149 0.00149 1.82362 A8 1.78259 0.00013 0.00000 0.00212 0.00211 1.78470 A9 1.47908 -0.00011 0.00000 -0.00149 -0.00149 1.47759 A10 2.09391 0.00006 0.00000 0.00079 0.00079 2.09470 A11 1.99931 -0.00004 0.00000 -0.00105 -0.00105 1.99826 A12 2.10692 -0.00004 0.00000 -0.00087 -0.00087 2.10605 A13 1.82213 0.00000 0.00000 0.00150 0.00150 1.82363 A14 1.78262 0.00013 0.00000 0.00208 0.00208 1.78470 A15 1.47903 -0.00011 0.00000 -0.00144 -0.00144 1.47759 A16 2.09390 0.00006 0.00000 0.00080 0.00080 2.09470 A17 1.99931 -0.00004 0.00000 -0.00105 -0.00105 1.99826 A18 2.10693 -0.00004 0.00000 -0.00088 -0.00088 2.10605 A19 1.90435 -0.00002 0.00000 0.00012 0.00012 1.90447 A20 2.09503 0.00000 0.00000 -0.00092 -0.00092 2.09411 A21 2.09548 -0.00001 0.00000 -0.00007 -0.00007 2.09541 A22 1.58394 0.00002 0.00000 0.00069 0.00069 1.58464 A23 1.59156 0.00004 0.00000 0.00167 0.00167 1.59323 A24 2.00998 0.00000 0.00000 -0.00004 -0.00004 2.00994 A25 2.07099 0.00002 0.00000 0.00014 0.00015 2.07113 A26 2.12968 0.00001 0.00000 0.00022 0.00022 2.12990 A27 2.05842 -0.00004 0.00000 -0.00055 -0.00055 2.05787 A28 2.12966 0.00001 0.00000 0.00023 0.00023 2.12990 A29 2.07100 0.00002 0.00000 0.00014 0.00014 2.07114 A30 2.05843 -0.00004 0.00000 -0.00055 -0.00055 2.05787 D1 3.05837 0.00005 0.00000 0.00064 0.00065 3.05902 D2 0.86543 -0.00008 0.00000 -0.00191 -0.00191 0.86351 D3 -1.23464 -0.00002 0.00000 -0.00078 -0.00078 -1.23542 D4 -1.09032 0.00005 0.00000 0.00000 0.00000 -1.09033 D5 2.99992 -0.00008 0.00000 -0.00256 -0.00256 2.99736 D6 0.89985 -0.00002 0.00000 -0.00142 -0.00142 0.89842 D7 0.92010 0.00005 0.00000 0.00002 0.00002 0.92012 D8 -1.27284 -0.00008 0.00000 -0.00254 -0.00254 -1.27539 D9 2.91027 -0.00002 0.00000 -0.00140 -0.00140 2.90887 D10 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D11 1.78869 0.00001 0.00000 0.00075 0.00075 1.78944 D12 -1.79896 -0.00003 0.00000 -0.00189 -0.00189 -1.80085 D13 -1.78902 -0.00001 0.00000 -0.00039 -0.00039 -1.78942 D14 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D15 2.69545 -0.00003 0.00000 -0.00253 -0.00253 2.69292 D16 1.79862 0.00003 0.00000 0.00224 0.00224 1.80086 D17 -2.69563 0.00003 0.00000 0.00274 0.00274 -2.69288 D18 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D19 -1.01289 0.00009 0.00000 0.00218 0.00218 -1.01071 D20 1.88969 0.00006 0.00000 0.00121 0.00121 1.89090 D21 -3.01455 -0.00004 0.00000 -0.00165 -0.00165 -3.01620 D22 -0.11197 -0.00007 0.00000 -0.00262 -0.00262 -0.11459 D23 0.57670 0.00002 0.00000 0.00148 0.00148 0.57818 D24 -2.80391 -0.00001 0.00000 0.00051 0.00051 -2.80340 D25 -3.05791 -0.00005 0.00000 -0.00110 -0.00110 -3.05901 D26 1.09074 -0.00005 0.00000 -0.00042 -0.00042 1.09032 D27 -0.91968 -0.00005 0.00000 -0.00043 -0.00044 -0.92012 D28 -0.86496 0.00008 0.00000 0.00146 0.00146 -0.86350 D29 -2.99949 0.00008 0.00000 0.00214 0.00214 -2.99735 D30 1.27327 0.00008 0.00000 0.00212 0.00212 1.27539 D31 1.23511 0.00002 0.00000 0.00032 0.00032 1.23543 D32 -0.89942 0.00002 0.00000 0.00099 0.00099 -0.89842 D33 -2.90984 0.00002 0.00000 0.00098 0.00098 -2.90886 D34 -1.88977 -0.00005 0.00000 -0.00113 -0.00113 -1.89091 D35 1.01282 -0.00009 0.00000 -0.00212 -0.00212 1.01070 D36 0.11190 0.00007 0.00000 0.00268 0.00268 0.11459 D37 3.01450 0.00004 0.00000 0.00170 0.00170 3.01620 D38 2.80386 0.00001 0.00000 -0.00047 -0.00047 2.80339 D39 -0.57673 -0.00002 0.00000 -0.00145 -0.00145 -0.57818 D40 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D41 -2.90427 0.00002 0.00000 0.00091 0.00091 -2.90335 D42 2.90420 -0.00002 0.00000 -0.00085 -0.00085 2.90335 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.006074 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-2.546967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589079 0.692364 -0.281822 2 6 0 0.412438 1.437344 0.494665 3 6 0 0.413499 -1.437041 0.494687 4 6 0 -1.588561 -0.693541 -0.281805 5 1 0 -2.111696 1.235042 0.500698 6 1 0 -1.458374 1.235431 -1.211005 7 1 0 -2.110792 -1.236588 0.500717 8 1 0 -1.457438 -1.236533 -1.210973 9 1 0 0.364545 -2.517414 0.382411 10 1 0 0.362687 2.517678 0.382374 11 6 0 1.311519 -0.703118 -0.258776 12 1 0 1.882296 -1.212648 -1.033808 13 6 0 1.310999 0.704075 -0.258787 14 1 0 1.881401 1.214015 -1.033826 15 1 0 0.063589 1.068556 1.452441 16 1 0 0.064381 -1.068498 1.452459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272444 0.000000 3 C 3.024509 2.874386 0.000000 4 C 1.385904 3.024495 2.272439 0.000000 5 H 1.086263 2.532236 3.676503 2.146022 0.000000 6 H 1.084152 2.539689 3.681767 2.145062 1.832146 7 H 2.146022 3.676499 2.532245 1.086263 2.471630 8 H 2.145062 3.681746 2.539662 1.084153 3.076776 9 H 3.815825 3.956640 1.087293 2.753601 4.497409 10 H 2.753602 1.087293 3.956641 3.815813 2.789575 11 C 3.218908 2.440819 1.383036 2.900187 4.006453 12 H 4.030508 3.393990 2.131669 3.589126 4.929286 13 C 2.900193 1.383035 2.440822 3.218899 3.545926 14 H 3.589131 2.131669 3.393993 4.030501 4.277854 15 H 2.424975 1.083990 2.705133 2.973582 2.380210 16 H 2.973600 2.705135 1.083991 2.424970 3.308694 6 7 8 9 10 6 H 0.000000 7 H 3.076771 0.000000 8 H 2.471963 1.832145 0.000000 9 H 4.466078 2.789588 2.738457 0.000000 10 H 2.738482 4.497402 4.466062 5.035092 0.000000 11 C 3.512410 3.545932 2.976295 2.144656 3.418316 12 H 4.145427 4.277860 3.344515 2.451868 4.269674 13 C 2.976321 4.006454 3.512387 3.418318 2.144654 14 H 3.344541 4.929288 4.145408 4.269676 2.451867 15 H 3.072160 3.308685 3.836760 3.754293 1.826050 16 H 3.836784 2.380219 3.072139 1.826050 3.754294 11 12 13 14 15 11 C 0.000000 12 H 1.089074 0.000000 13 C 1.407194 2.144963 0.000000 14 H 2.144963 2.426663 1.089074 0.000000 15 H 2.761235 3.833147 2.148762 3.083362 0.000000 16 H 2.148763 3.083361 2.761238 3.833150 2.137053 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 -1.576783 0.692937 -0.227337 2 6 0 0.447049 1.437195 0.489728 3 6 0 0.447082 -1.437191 0.489724 4 6 0 -1.576761 -0.692967 -0.227332 5 1 0 -2.075880 1.235796 0.570268 6 1 0 -1.473370 1.235966 -1.159974 7 1 0 -2.075859 -1.235835 0.570266 8 1 0 -1.473317 -1.235998 -1.159965 9 1 0 0.394448 -2.517544 0.378944 10 1 0 0.394392 2.517548 0.378952 11 6 0 1.322731 -0.703582 -0.289921 12 1 0 1.870199 -1.213309 -1.081463 13 6 0 1.322715 0.703612 -0.289919 14 1 0 1.870173 1.213354 -1.081459 15 1 0 0.126493 1.068523 1.457385 16 1 0 0.126520 -1.068530 1.457384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403376 3.4577841 2.2553648 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 223.9798428290 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS 6-31Reoptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000148 0.000014 Ang= 0.02 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) = -234.543896515 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000021711 0.000010578 0.000001253 2 6 0.000042508 0.000002964 -0.000036829 3 6 0.000043102 -0.000001263 -0.000036443 4 6 -0.000022825 -0.000011461 -0.000000481 5 1 0.000000073 0.000012170 0.000015357 6 1 0.000000959 0.000007769 -0.000024048 7 1 0.000001120 -0.000012344 0.000015980 8 1 -0.000000397 -0.000007305 -0.000024240 9 1 -0.000017883 -0.000010019 0.000003958 10 1 -0.000017849 0.000010070 0.000004125 11 6 -0.000015273 -0.000002969 0.000017207 12 1 0.000014952 -0.000011343 0.000000841 13 6 -0.000014821 0.000002019 0.000016982 14 1 0.000014810 0.000011281 0.000000933 15 1 -0.000003439 -0.000007767 0.000022740 16 1 -0.000003324 0.000007620 0.000022665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043102 RMS 0.000016750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034250 RMS 0.000010057 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03221 0.00191 0.00873 0.01262 0.01498 Eigenvalues --- 0.01998 0.02026 0.02425 0.02863 0.02922 Eigenvalues --- 0.03125 0.03211 0.03850 0.04671 0.04905 Eigenvalues --- 0.05293 0.05361 0.05384 0.05798 0.05826 Eigenvalues --- 0.06443 0.06828 0.07597 0.10373 0.12117 Eigenvalues --- 0.12578 0.16021 0.17138 0.32789 0.32832 Eigenvalues --- 0.32954 0.32955 0.33088 0.33107 0.33421 Eigenvalues --- 0.33586 0.33767 0.33947 0.39508 0.46487 Eigenvalues --- 0.48171 0.62484 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D39 1 0.57710 0.57616 0.19471 -0.19260 0.18281 D23 D38 D24 A9 A15 1 -0.18261 0.15817 -0.15787 -0.10641 -0.10612 RFO step: Lambda0=1.671522172D-08 Lambda=-8.14693135D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023886 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29430 0.00002 0.00000 -0.00026 -0.00026 4.29404 R2 2.61898 0.00003 0.00000 0.00010 0.00010 2.61908 R3 2.05274 0.00002 0.00000 0.00005 0.00005 2.05279 R4 2.04875 0.00002 0.00000 0.00008 0.00008 2.04883 R5 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R6 2.61356 -0.00001 0.00000 0.00003 0.00003 2.61359 R7 2.04844 0.00002 0.00000 0.00009 0.00009 2.04853 R8 4.29429 0.00002 0.00000 -0.00028 -0.00028 4.29400 R9 2.05469 0.00001 0.00000 0.00003 0.00003 2.05472 R10 2.61356 -0.00001 0.00000 0.00003 0.00003 2.61359 R11 2.04845 0.00002 0.00000 0.00009 0.00009 2.04853 R12 2.05274 0.00002 0.00000 0.00005 0.00005 2.05279 R13 2.04875 0.00002 0.00000 0.00008 0.00008 2.04883 R14 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R15 2.65921 0.00001 0.00000 -0.00002 -0.00002 2.65919 R16 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 A1 1.90445 -0.00001 0.00000 0.00001 0.00001 1.90446 A2 1.58462 -0.00001 0.00000 -0.00013 -0.00013 1.58449 A3 1.59325 0.00001 0.00000 0.00026 0.00026 1.59351 A4 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A5 2.09541 0.00000 0.00000 -0.00007 -0.00007 2.09534 A6 2.00994 0.00000 0.00000 0.00001 0.00001 2.00994 A7 1.82362 -0.00001 0.00000 -0.00011 -0.00011 1.82351 A8 1.78470 0.00002 0.00000 0.00028 0.00028 1.78499 A9 1.47759 -0.00001 0.00000 -0.00002 -0.00002 1.47756 A10 2.09470 0.00001 0.00000 0.00014 0.00014 2.09484 A11 1.99826 0.00000 0.00000 -0.00011 -0.00011 1.99815 A12 2.10605 -0.00001 0.00000 -0.00012 -0.00012 2.10593 A13 1.82363 -0.00001 0.00000 -0.00012 -0.00012 1.82351 A14 1.78470 0.00002 0.00000 0.00028 0.00028 1.78498 A15 1.47759 -0.00001 0.00000 -0.00001 -0.00001 1.47758 A16 2.09470 0.00001 0.00000 0.00014 0.00014 2.09484 A17 1.99826 0.00000 0.00000 -0.00011 -0.00011 1.99815 A18 2.10605 -0.00001 0.00000 -0.00012 -0.00012 2.10593 A19 1.90447 -0.00001 0.00000 -0.00001 -0.00001 1.90446 A20 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A21 2.09541 0.00000 0.00000 -0.00008 -0.00008 2.09533 A22 1.58464 -0.00001 0.00000 -0.00016 -0.00016 1.58448 A23 1.59323 0.00001 0.00000 0.00030 0.00030 1.59353 A24 2.00994 0.00000 0.00000 0.00001 0.00001 2.00994 A25 2.07113 0.00000 0.00000 0.00001 0.00001 2.07114 A26 2.12990 0.00000 0.00000 -0.00002 -0.00002 2.12988 A27 2.05787 0.00000 0.00000 0.00004 0.00004 2.05791 A28 2.12990 0.00000 0.00000 -0.00002 -0.00002 2.12988 A29 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A30 2.05787 0.00000 0.00000 0.00004 0.00004 2.05791 D1 3.05902 0.00001 0.00000 0.00003 0.00003 3.05905 D2 0.86351 -0.00001 0.00000 -0.00021 -0.00021 0.86330 D3 -1.23542 0.00000 0.00000 -0.00009 -0.00009 -1.23551 D4 -1.09033 0.00001 0.00000 -0.00001 -0.00001 -1.09034 D5 2.99736 -0.00001 0.00000 -0.00025 -0.00025 2.99710 D6 0.89842 0.00000 0.00000 -0.00013 -0.00013 0.89829 D7 0.92012 0.00001 0.00000 0.00000 0.00000 0.92012 D8 -1.27539 0.00000 0.00000 -0.00024 -0.00024 -1.27563 D9 2.90887 0.00000 0.00000 -0.00012 -0.00012 2.90875 D10 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D11 1.78944 -0.00001 0.00000 -0.00014 -0.00014 1.78929 D12 -1.80085 -0.00001 0.00000 -0.00028 -0.00028 -1.80113 D13 -1.78942 0.00001 0.00000 0.00021 0.00021 -1.78921 D14 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D15 2.69292 0.00000 0.00000 -0.00013 -0.00013 2.69279 D16 1.80086 0.00000 0.00000 0.00035 0.00035 1.80121 D17 -2.69288 0.00000 0.00000 0.00015 0.00015 -2.69274 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D19 -1.01071 0.00001 0.00000 0.00025 0.00025 -1.01046 D20 1.89090 0.00001 0.00000 0.00037 0.00037 1.89128 D21 -3.01620 0.00001 0.00000 0.00011 0.00011 -3.01609 D22 -0.11459 0.00001 0.00000 0.00024 0.00024 -0.11435 D23 0.57818 0.00001 0.00000 0.00036 0.00036 0.57853 D24 -2.80340 0.00001 0.00000 0.00049 0.00049 -2.80291 D25 -3.05901 -0.00001 0.00000 -0.00013 -0.00013 -3.05914 D26 1.09032 -0.00001 0.00000 -0.00007 -0.00007 1.09025 D27 -0.92012 -0.00001 0.00000 -0.00008 -0.00008 -0.92020 D28 -0.86350 0.00001 0.00000 0.00011 0.00011 -0.86339 D29 -2.99735 0.00001 0.00000 0.00016 0.00016 -2.99719 D30 1.27539 0.00000 0.00000 0.00015 0.00015 1.27554 D31 1.23543 0.00000 0.00000 -0.00001 -0.00001 1.23542 D32 -0.89842 0.00000 0.00000 0.00004 0.00004 -0.89838 D33 -2.90886 0.00000 0.00000 0.00003 0.00003 -2.90883 D34 -1.89091 -0.00001 0.00000 -0.00035 -0.00035 -1.89126 D35 1.01070 -0.00001 0.00000 -0.00023 -0.00023 1.01048 D36 0.11459 -0.00001 0.00000 -0.00022 -0.00022 0.11436 D37 3.01620 -0.00001 0.00000 -0.00010 -0.00010 3.01610 D38 2.80339 -0.00001 0.00000 -0.00048 -0.00048 2.80292 D39 -0.57818 -0.00001 0.00000 -0.00035 -0.00035 -0.57853 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D41 -2.90335 0.00000 0.00000 -0.00012 -0.00012 -2.90347 D42 2.90335 0.00000 0.00000 0.00013 0.00013 2.90348 D43 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-3.237698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2724 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3859 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,13) 1.383 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2724 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,11) 1.383 -DE/DX = 0.0 ! ! R11 R(3,16) 1.084 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0863 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.117 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.7921 -DE/DX = 0.0 ! ! A3 A(2,1,6) 91.2866 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9837 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.0582 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1609 -DE/DX = 0.0 ! ! A7 A(1,2,10) 104.486 -DE/DX = 0.0 ! ! A8 A(1,2,13) 102.256 -DE/DX = 0.0 ! ! A9 A(1,2,15) 84.6596 -DE/DX = 0.0 ! ! A10 A(10,2,13) 120.0172 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.4917 -DE/DX = 0.0 ! ! A12 A(13,2,15) 120.6678 -DE/DX = 0.0 ! ! A13 A(4,3,9) 104.4863 -DE/DX = 0.0 ! ! A14 A(4,3,11) 102.2558 -DE/DX = 0.0 ! ! A15 A(4,3,16) 84.6596 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.0173 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.4917 -DE/DX = 0.0 ! ! A18 A(11,3,16) 120.6677 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1181 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9836 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0582 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.7929 -DE/DX = 0.0 ! ! A23 A(3,4,8) 91.2853 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1608 -DE/DX = 0.0 ! ! A25 A(3,11,12) 118.6673 -DE/DX = 0.0 ! ! A26 A(3,11,13) 122.0342 -DE/DX = 0.0 ! ! A27 A(12,11,13) 117.9074 -DE/DX = 0.0 ! ! A28 A(2,13,11) 122.0341 -DE/DX = 0.0 ! ! A29 A(2,13,14) 118.6674 -DE/DX = 0.0 ! ! A30 A(11,13,14) 117.9074 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.2687 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 49.4756 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -70.7844 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.4711 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 171.7358 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 51.4758 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.7189 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -73.0742 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 166.6658 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.5271 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.1812 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.526 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0014 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.2931 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1817 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.2909 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0008 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -57.9093 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 108.3408 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -172.8155 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -6.5654 -DE/DX = 0.0 ! ! D23 D(15,2,13,11) 33.127 -DE/DX = 0.0 ! ! D24 D(15,2,13,14) -160.6228 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2683 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.471 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.7188 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -49.475 -DE/DX = 0.0 ! ! D29 D(11,3,4,7) -171.7358 -DE/DX = 0.0 ! ! D30 D(11,3,4,8) 73.0744 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 70.7849 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -51.4759 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -166.6657 -DE/DX = 0.0 ! ! D34 D(4,3,11,12) -108.3411 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 57.9089 -DE/DX = 0.0 ! ! D36 D(9,3,11,12) 6.5654 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 172.8154 -DE/DX = 0.0 ! ! D38 D(16,3,11,12) 160.6227 -DE/DX = 0.0 ! ! D39 D(16,3,11,13) -33.1273 -DE/DX = 0.0 ! ! D40 D(3,11,13,2) 0.0 -DE/DX = 0.0 ! ! D41 D(3,11,13,14) -166.3498 -DE/DX = 0.0 ! ! D42 D(12,11,13,2) 166.3497 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589079 0.692364 -0.281822 2 6 0 0.412438 1.437344 0.494665 3 6 0 0.413499 -1.437041 0.494687 4 6 0 -1.588561 -0.693541 -0.281805 5 1 0 -2.111696 1.235042 0.500698 6 1 0 -1.458374 1.235431 -1.211005 7 1 0 -2.110792 -1.236588 0.500717 8 1 0 -1.457438 -1.236533 -1.210973 9 1 0 0.364545 -2.517414 0.382411 10 1 0 0.362687 2.517678 0.382374 11 6 0 1.311519 -0.703118 -0.258776 12 1 0 1.882296 -1.212648 -1.033808 13 6 0 1.310999 0.704075 -0.258787 14 1 0 1.881401 1.214015 -1.033826 15 1 0 0.063589 1.068556 1.452441 16 1 0 0.064381 -1.068498 1.452459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272444 0.000000 3 C 3.024509 2.874386 0.000000 4 C 1.385904 3.024495 2.272439 0.000000 5 H 1.086263 2.532236 3.676503 2.146022 0.000000 6 H 1.084152 2.539689 3.681767 2.145062 1.832146 7 H 2.146022 3.676499 2.532245 1.086263 2.471630 8 H 2.145062 3.681746 2.539662 1.084153 3.076776 9 H 3.815825 3.956640 1.087293 2.753601 4.497409 10 H 2.753602 1.087293 3.956641 3.815813 2.789575 11 C 3.218908 2.440819 1.383036 2.900187 4.006453 12 H 4.030508 3.393990 2.131669 3.589126 4.929286 13 C 2.900193 1.383035 2.440822 3.218899 3.545926 14 H 3.589131 2.131669 3.393993 4.030501 4.277854 15 H 2.424975 1.083990 2.705133 2.973582 2.380210 16 H 2.973600 2.705135 1.083991 2.424970 3.308694 6 7 8 9 10 6 H 0.000000 7 H 3.076771 0.000000 8 H 2.471963 1.832145 0.000000 9 H 4.466078 2.789588 2.738457 0.000000 10 H 2.738482 4.497402 4.466062 5.035092 0.000000 11 C 3.512410 3.545932 2.976295 2.144656 3.418316 12 H 4.145427 4.277860 3.344515 2.451868 4.269674 13 C 2.976321 4.006454 3.512387 3.418318 2.144654 14 H 3.344541 4.929288 4.145408 4.269676 2.451867 15 H 3.072160 3.308685 3.836760 3.754293 1.826050 16 H 3.836784 2.380219 3.072139 1.826050 3.754294 11 12 13 14 15 11 C 0.000000 12 H 1.089074 0.000000 13 C 1.407194 2.144963 0.000000 14 H 2.144963 2.426663 1.089074 0.000000 15 H 2.761235 3.833147 2.148762 3.083362 0.000000 16 H 2.148763 3.083361 2.761238 3.833150 2.137053 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 -1.576783 0.692937 -0.227337 2 6 0 0.447049 1.437195 0.489728 3 6 0 0.447082 -1.437191 0.489724 4 6 0 -1.576761 -0.692967 -0.227332 5 1 0 -2.075880 1.235796 0.570268 6 1 0 -1.473370 1.235966 -1.159974 7 1 0 -2.075859 -1.235835 0.570266 8 1 0 -1.473317 -1.235998 -1.159965 9 1 0 0.394448 -2.517544 0.378944 10 1 0 0.394392 2.517548 0.378952 11 6 0 1.322731 -0.703582 -0.289921 12 1 0 1.870199 -1.213309 -1.081463 13 6 0 1.322715 0.703612 -0.289919 14 1 0 1.870173 1.213354 -1.081459 15 1 0 0.126493 1.068523 1.457385 16 1 0 0.126520 -1.068530 1.457384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403376 3.4577841 2.2553648 ********************************************************************** 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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73935 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57582 -0.51485 -0.48499 -0.45843 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35001 -0.33748 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00862 0.01959 0.09612 0.10979 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15218 0.17258 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23972 0.24999 0.29347 0.32429 Alpha virt. eigenvalues -- 0.36489 0.43182 0.46597 0.50502 0.52394 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58423 0.61579 0.62709 Alpha virt. eigenvalues -- 0.64308 0.65790 0.67239 0.67546 0.73024 Alpha virt. eigenvalues -- 0.74527 0.82098 0.85461 0.86437 0.86465 Alpha virt. eigenvalues -- 0.86722 0.88483 0.89384 0.93859 0.95404 Alpha virt. eigenvalues -- 0.96131 0.98968 1.00750 1.05965 1.07024 Alpha virt. eigenvalues -- 1.11166 1.16094 1.23222 1.28852 1.38661 Alpha virt. eigenvalues -- 1.39798 1.49553 1.52966 1.60933 1.61221 Alpha virt. eigenvalues -- 1.73967 1.76495 1.82980 1.92149 1.93225 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99289 2.03557 2.05348 Alpha virt. eigenvalues -- 2.09040 2.13044 2.19535 2.19776 2.25208 Alpha virt. eigenvalues -- 2.27790 2.27837 2.43202 2.52860 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60925 2.67149 2.70077 2.87020 Alpha virt. eigenvalues -- 3.05005 4.12018 4.22897 4.27925 4.28738 Alpha virt. eigenvalues -- 4.43247 4.53691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022930 0.090509 -0.014182 0.570420 0.376829 0.382190 2 C 0.090509 5.097580 -0.030609 -0.014182 -0.008607 -0.007004 3 C -0.014182 -0.030609 5.097583 0.090509 0.000866 0.000600 4 C 0.570420 -0.014182 0.090509 5.022931 -0.038182 -0.034305 5 H 0.376829 -0.008607 0.000866 -0.038182 0.570628 -0.042369 6 H 0.382190 -0.007004 0.000600 -0.034305 -0.042369 0.553314 7 H -0.038182 0.000866 -0.008607 0.376829 -0.008122 0.004828 8 H -0.034305 0.000600 -0.007004 0.382190 0.004828 -0.007938 9 H 0.000937 0.000390 0.362275 -0.004588 -0.000025 -0.000023 10 H -0.004588 0.362275 0.000390 0.000937 0.000386 -0.000780 11 C -0.022211 -0.043051 0.564613 -0.013608 0.000523 0.000448 12 H -0.000100 0.006655 -0.059609 0.000600 0.000006 -0.000006 13 C -0.013608 0.564614 -0.043052 -0.022212 0.000309 -0.002517 14 H 0.000600 -0.059609 0.006655 -0.000100 -0.000044 0.000400 15 H -0.013413 0.370667 0.005834 -0.006329 -0.002762 0.000916 16 H -0.006328 0.005834 0.370667 -0.013413 0.000432 -0.000001 7 8 9 10 11 12 1 C -0.038182 -0.034305 0.000937 -0.004588 -0.022211 -0.000100 2 C 0.000866 0.000600 0.000390 0.362275 -0.043051 0.006655 3 C -0.008607 -0.007004 0.362275 0.000390 0.564613 -0.059609 4 C 0.376829 0.382190 -0.004588 0.000937 -0.013608 0.000600 5 H -0.008122 0.004828 -0.000025 0.000386 0.000523 0.000006 6 H 0.004828 -0.007938 -0.000023 -0.000780 0.000448 -0.000006 7 H 0.570628 -0.042369 0.000386 -0.000025 0.000309 -0.000044 8 H -0.042369 0.553314 -0.000780 -0.000023 -0.002517 0.000400 9 H 0.000386 -0.000780 0.573350 -0.000007 -0.026904 -0.007314 10 H -0.000025 -0.000023 -0.000007 0.573350 0.005469 -0.000159 11 C 0.000309 -0.002517 -0.026904 0.005469 4.789075 0.369500 12 H -0.000044 0.000400 -0.007314 -0.000159 0.369500 0.617456 13 C 0.000523 0.000448 0.005469 -0.026904 0.546351 -0.045302 14 H 0.000006 -0.000006 -0.000159 -0.007314 -0.045302 -0.008005 15 H 0.000432 -0.000001 -0.000092 -0.043170 -0.013389 -0.000012 16 H -0.002762 0.000916 -0.043170 -0.000092 -0.029607 0.005451 13 14 15 16 1 C -0.013608 0.000600 -0.013413 -0.006328 2 C 0.564614 -0.059609 0.370667 0.005834 3 C -0.043052 0.006655 0.005834 0.370667 4 C -0.022212 -0.000100 -0.006329 -0.013413 5 H 0.000309 -0.000044 -0.002762 0.000432 6 H -0.002517 0.000400 0.000916 -0.000001 7 H 0.000523 0.000006 0.000432 -0.002762 8 H 0.000448 -0.000006 -0.000001 0.000916 9 H 0.005469 -0.000159 -0.000092 -0.043170 10 H -0.026904 -0.007314 -0.043170 -0.000092 11 C 0.546351 -0.045302 -0.013389 -0.029607 12 H -0.045302 -0.008005 -0.000012 0.005451 13 C 4.789074 0.369500 -0.029607 -0.013389 14 H 0.369500 0.617456 0.005451 -0.000012 15 H -0.029607 0.005451 0.564508 0.005130 16 H -0.013389 -0.000012 0.005130 0.564507 Mulliken charges: 1 1 C -0.297496 2 C -0.336928 3 C -0.336929 4 C -0.297496 5 H 0.145304 6 H 0.152246 7 H 0.145304 8 H 0.152246 9 H 0.140255 10 H 0.140254 11 C -0.079699 12 H 0.120484 13 C -0.079698 14 H 0.120484 15 H 0.155835 16 H 0.155835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000053 2 C -0.040839 3 C -0.040840 4 C 0.000054 11 C 0.040786 13 C 0.040786 Electronic spatial extent (au): = 615.1890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= 0.0000 Z= 0.0063 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6280 ZZ= -36.6982 XY= -0.0001 XZ= -2.5905 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9843 YY= 2.0273 ZZ= 0.9571 XY= -0.0001 XZ= -2.5905 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6337 YYY= -0.0001 ZZZ= 0.1710 XYY= -1.1152 XXY= 0.0001 XXZ= -1.8761 XZZ= -1.1838 YZZ= 0.0000 YYZ= -1.1645 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2053 YYYY= -313.5887 ZZZZ= -102.6029 XXXY= -0.0003 XXXZ= -16.8171 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.7331 ZZZY= -0.0001 XXYY= -122.2909 XXZZ= -82.8231 YYZZ= -71.9622 XXYZ= -0.0002 YYXZ= -4.1423 ZZXY= -0.0001 N-N= 2.239798428290D+02 E-N=-9.900844724868D+02 KE= 2.321600576873D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|YC8512|28-Jan -2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,-1.5890789528,0.6923636151,-0.28182239 21|C,0.4124384116,1.4373441113,0.4946652176|C,0.413499358,-1.437041380 8,0.4946869764|C,-1.5885608617,-0.6935405267,-0.2818046647|H,-2.111696 3435,1.2350416412,0.5006979713|H,-1.4583743589,1.2354307126,-1.2110053 752|H,-2.1107917424,-1.2365884697,0.5007171574|H,-1.4574378371,-1.2365 325205,-1.2109728968|H,0.3645451156,-2.5174135796,0.3824106445|H,0.362 6871346,2.5176783293,0.3823740324|C,1.3115189033,-0.703118108,-0.25877 60145|H,1.8822958029,-1.2126476282,-1.0338079618|C,1.3109992583,0.7040 75394,-0.2587870971|H,1.8814010819,1.214014862,-1.0338257676|H,0.06358 91451,1.0685556345,1.4524409238|H,0.0643810252,-1.0684976465,1.4524592 663||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=9.446e-00 9|RMSF=1.675e-005|Dipole=-0.1550659,-0.0000559,-0.0020825|Quadrupole=- 2.1025784,1.5072322,0.5953461,-0.0013527,-2.0090686,-0.0007484|PG=C01 [X(C6H10)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 15:43:13 2016. 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS 6-31Reoptimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5890789528,0.6923636151,-0.2818223921 C,0,0.4124384116,1.4373441113,0.4946652176 C,0,0.413499358,-1.4370413808,0.4946869764 C,0,-1.5885608617,-0.6935405267,-0.2818046647 H,0,-2.1116963435,1.2350416412,0.5006979713 H,0,-1.4583743589,1.2354307126,-1.2110053752 H,0,-2.1107917424,-1.2365884697,0.5007171574 H,0,-1.4574378371,-1.2365325205,-1.2109728968 H,0,0.3645451156,-2.5174135796,0.3824106445 H,0,0.3626871346,2.5176783293,0.3823740324 C,0,1.3115189033,-0.703118108,-0.2587760145 H,0,1.8822958029,-1.2126476282,-1.0338079618 C,0,1.3109992583,0.704075394,-0.2587870971 H,0,1.8814010819,1.214014862,-1.0338257676 H,0,0.0635891451,1.0685556345,1.4524409238 H,0,0.0643810252,-1.0684976465,1.4524592663 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2724 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3859 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0842 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.383 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2724 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.383 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4072 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.117 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.7921 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 91.2866 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9837 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.0582 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.1609 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 104.486 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 102.256 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 84.6596 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 120.0172 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 114.4917 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 120.6678 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 104.4863 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 102.2558 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 84.6596 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.0173 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.4917 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 120.6677 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1181 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9836 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.0582 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.7929 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 91.2853 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.1608 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 118.6673 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 122.0342 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 117.9074 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 122.0341 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 118.6674 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 117.9074 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.2687 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 49.4756 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -70.7844 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -62.4711 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 171.7358 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 51.4758 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 52.7189 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -73.0742 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 166.6658 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 102.5271 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -103.1812 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -102.526 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0014 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.2931 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 103.1817 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.2909 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0008 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -57.9093 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 108.3408 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -172.8155 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) -6.5654 calculate D2E/DX2 analytically ! ! D23 D(15,2,13,11) 33.127 calculate D2E/DX2 analytically ! ! D24 D(15,2,13,14) -160.6228 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -175.2683 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 62.471 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -52.7188 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -49.475 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,7) -171.7358 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,8) 73.0744 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 70.7849 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -51.4759 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -166.6657 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,12) -108.3411 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 57.9089 calculate D2E/DX2 analytically ! ! D36 D(9,3,11,12) 6.5654 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 172.8154 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,12) 160.6227 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,13) -33.1273 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,2) 0.0 calculate D2E/DX2 analytically ! ! D41 D(3,11,13,14) -166.3498 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,2) 166.3497 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.0001 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 -1.589079 0.692364 -0.281822 2 6 0 0.412438 1.437344 0.494665 3 6 0 0.413499 -1.437041 0.494687 4 6 0 -1.588561 -0.693541 -0.281805 5 1 0 -2.111696 1.235042 0.500698 6 1 0 -1.458374 1.235431 -1.211005 7 1 0 -2.110792 -1.236588 0.500717 8 1 0 -1.457438 -1.236533 -1.210973 9 1 0 0.364545 -2.517414 0.382411 10 1 0 0.362687 2.517678 0.382374 11 6 0 1.311519 -0.703118 -0.258776 12 1 0 1.882296 -1.212648 -1.033808 13 6 0 1.310999 0.704075 -0.258787 14 1 0 1.881401 1.214015 -1.033826 15 1 0 0.063589 1.068556 1.452441 16 1 0 0.064381 -1.068498 1.452459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272444 0.000000 3 C 3.024509 2.874386 0.000000 4 C 1.385904 3.024495 2.272439 0.000000 5 H 1.086263 2.532236 3.676503 2.146022 0.000000 6 H 1.084152 2.539689 3.681767 2.145062 1.832146 7 H 2.146022 3.676499 2.532245 1.086263 2.471630 8 H 2.145062 3.681746 2.539662 1.084153 3.076776 9 H 3.815825 3.956640 1.087293 2.753601 4.497409 10 H 2.753602 1.087293 3.956641 3.815813 2.789575 11 C 3.218908 2.440819 1.383036 2.900187 4.006453 12 H 4.030508 3.393990 2.131669 3.589126 4.929286 13 C 2.900193 1.383035 2.440822 3.218899 3.545926 14 H 3.589131 2.131669 3.393993 4.030501 4.277854 15 H 2.424975 1.083990 2.705133 2.973582 2.380210 16 H 2.973600 2.705135 1.083991 2.424970 3.308694 6 7 8 9 10 6 H 0.000000 7 H 3.076771 0.000000 8 H 2.471963 1.832145 0.000000 9 H 4.466078 2.789588 2.738457 0.000000 10 H 2.738482 4.497402 4.466062 5.035092 0.000000 11 C 3.512410 3.545932 2.976295 2.144656 3.418316 12 H 4.145427 4.277860 3.344515 2.451868 4.269674 13 C 2.976321 4.006454 3.512387 3.418318 2.144654 14 H 3.344541 4.929288 4.145408 4.269676 2.451867 15 H 3.072160 3.308685 3.836760 3.754293 1.826050 16 H 3.836784 2.380219 3.072139 1.826050 3.754294 11 12 13 14 15 11 C 0.000000 12 H 1.089074 0.000000 13 C 1.407194 2.144963 0.000000 14 H 2.144963 2.426663 1.089074 0.000000 15 H 2.761235 3.833147 2.148762 3.083362 0.000000 16 H 2.148763 3.083361 2.761238 3.833150 2.137053 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 -1.576783 0.692937 -0.227337 2 6 0 0.447049 1.437195 0.489728 3 6 0 0.447082 -1.437191 0.489724 4 6 0 -1.576761 -0.692967 -0.227332 5 1 0 -2.075880 1.235796 0.570268 6 1 0 -1.473370 1.235966 -1.159974 7 1 0 -2.075859 -1.235835 0.570266 8 1 0 -1.473317 -1.235998 -1.159965 9 1 0 0.394448 -2.517544 0.378944 10 1 0 0.394392 2.517548 0.378952 11 6 0 1.322731 -0.703582 -0.289921 12 1 0 1.870199 -1.213309 -1.081463 13 6 0 1.322715 0.703612 -0.289919 14 1 0 1.870173 1.213354 -1.081459 15 1 0 0.126493 1.068523 1.457385 16 1 0 0.126520 -1.068530 1.457384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403376 3.4577841 2.2553648 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 223.9798428290 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS 6-31Reoptimization.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) = -234.543896515 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 7.24D+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 7.06D-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 4.89D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.11 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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73935 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57582 -0.51485 -0.48499 -0.45843 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35001 -0.33748 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00862 0.01959 0.09612 0.10979 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15218 0.17258 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23972 0.24999 0.29347 0.32429 Alpha virt. eigenvalues -- 0.36489 0.43182 0.46597 0.50502 0.52394 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58423 0.61579 0.62709 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67239 0.67546 0.73024 Alpha virt. eigenvalues -- 0.74527 0.82098 0.85461 0.86437 0.86465 Alpha virt. eigenvalues -- 0.86722 0.88483 0.89384 0.93859 0.95404 Alpha virt. eigenvalues -- 0.96131 0.98968 1.00750 1.05965 1.07024 Alpha virt. eigenvalues -- 1.11166 1.16094 1.23222 1.28852 1.38661 Alpha virt. eigenvalues -- 1.39798 1.49553 1.52966 1.60933 1.61221 Alpha virt. eigenvalues -- 1.73967 1.76495 1.82980 1.92149 1.93225 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99289 2.03557 2.05348 Alpha virt. eigenvalues -- 2.09040 2.13044 2.19535 2.19776 2.25208 Alpha virt. eigenvalues -- 2.27790 2.27837 2.43202 2.52860 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60925 2.67149 2.70077 2.87020 Alpha virt. eigenvalues -- 3.05005 4.12018 4.22897 4.27925 4.28738 Alpha virt. eigenvalues -- 4.43247 4.53691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022930 0.090509 -0.014182 0.570420 0.376829 0.382190 2 C 0.090509 5.097582 -0.030609 -0.014182 -0.008607 -0.007004 3 C -0.014182 -0.030609 5.097583 0.090509 0.000866 0.000600 4 C 0.570420 -0.014182 0.090509 5.022930 -0.038182 -0.034305 5 H 0.376829 -0.008607 0.000866 -0.038182 0.570628 -0.042369 6 H 0.382190 -0.007004 0.000600 -0.034305 -0.042369 0.553314 7 H -0.038182 0.000866 -0.008607 0.376829 -0.008122 0.004828 8 H -0.034305 0.000600 -0.007004 0.382190 0.004828 -0.007938 9 H 0.000937 0.000390 0.362275 -0.004588 -0.000025 -0.000023 10 H -0.004588 0.362275 0.000390 0.000937 0.000386 -0.000780 11 C -0.022211 -0.043051 0.564613 -0.013608 0.000523 0.000448 12 H -0.000100 0.006655 -0.059609 0.000600 0.000006 -0.000006 13 C -0.013608 0.564614 -0.043051 -0.022212 0.000309 -0.002517 14 H 0.000600 -0.059609 0.006655 -0.000100 -0.000044 0.000400 15 H -0.013413 0.370667 0.005834 -0.006329 -0.002762 0.000916 16 H -0.006328 0.005834 0.370667 -0.013413 0.000432 -0.000001 7 8 9 10 11 12 1 C -0.038182 -0.034305 0.000937 -0.004588 -0.022211 -0.000100 2 C 0.000866 0.000600 0.000390 0.362275 -0.043051 0.006655 3 C -0.008607 -0.007004 0.362275 0.000390 0.564613 -0.059609 4 C 0.376829 0.382190 -0.004588 0.000937 -0.013608 0.000600 5 H -0.008122 0.004828 -0.000025 0.000386 0.000523 0.000006 6 H 0.004828 -0.007938 -0.000023 -0.000780 0.000448 -0.000006 7 H 0.570628 -0.042369 0.000386 -0.000025 0.000309 -0.000044 8 H -0.042369 0.553314 -0.000780 -0.000023 -0.002517 0.000400 9 H 0.000386 -0.000780 0.573350 -0.000007 -0.026904 -0.007314 10 H -0.000025 -0.000023 -0.000007 0.573350 0.005469 -0.000159 11 C 0.000309 -0.002517 -0.026904 0.005469 4.789074 0.369500 12 H -0.000044 0.000400 -0.007314 -0.000159 0.369500 0.617456 13 C 0.000523 0.000448 0.005469 -0.026904 0.546351 -0.045302 14 H 0.000006 -0.000006 -0.000159 -0.007314 -0.045302 -0.008005 15 H 0.000432 -0.000001 -0.000092 -0.043170 -0.013389 -0.000012 16 H -0.002762 0.000916 -0.043170 -0.000092 -0.029607 0.005451 13 14 15 16 1 C -0.013608 0.000600 -0.013413 -0.006328 2 C 0.564614 -0.059609 0.370667 0.005834 3 C -0.043051 0.006655 0.005834 0.370667 4 C -0.022212 -0.000100 -0.006329 -0.013413 5 H 0.000309 -0.000044 -0.002762 0.000432 6 H -0.002517 0.000400 0.000916 -0.000001 7 H 0.000523 0.000006 0.000432 -0.002762 8 H 0.000448 -0.000006 -0.000001 0.000916 9 H 0.005469 -0.000159 -0.000092 -0.043170 10 H -0.026904 -0.007314 -0.043170 -0.000092 11 C 0.546351 -0.045302 -0.013389 -0.029607 12 H -0.045302 -0.008005 -0.000012 0.005451 13 C 4.789073 0.369500 -0.029607 -0.013389 14 H 0.369500 0.617456 0.005451 -0.000012 15 H -0.029607 0.005451 0.564507 0.005130 16 H -0.013389 -0.000012 0.005130 0.564507 Mulliken charges: 1 1 C -0.297496 2 C -0.336929 3 C -0.336929 4 C -0.297495 5 H 0.145304 6 H 0.152246 7 H 0.145304 8 H 0.152246 9 H 0.140255 10 H 0.140255 11 C -0.079698 12 H 0.120484 13 C -0.079698 14 H 0.120484 15 H 0.155835 16 H 0.155835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000053 2 C -0.040840 3 C -0.040840 4 C 0.000054 11 C 0.040786 13 C 0.040786 APT charges: 1 1 C -0.008381 2 C 0.067000 3 C 0.066999 4 C -0.008382 5 H 0.004366 6 H -0.005094 7 H 0.004365 8 H -0.005094 9 H 0.002077 10 H 0.002077 11 C -0.060622 12 H 0.005082 13 C -0.060623 14 H 0.005083 15 H -0.004427 16 H -0.004427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009109 2 C 0.064650 3 C 0.064649 4 C -0.009111 11 C -0.055539 13 C -0.055540 Electronic spatial extent (au): = 615.1890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3941 Y= 0.0000 Z= 0.0063 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6396 YY= -35.6280 ZZ= -36.6982 XY= -0.0001 XZ= -2.5905 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9843 YY= 2.0273 ZZ= 0.9571 XY= -0.0001 XZ= -2.5905 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6337 YYY= -0.0001 ZZZ= 0.1710 XYY= -1.1152 XXY= 0.0001 XXZ= -1.8761 XZZ= -1.1838 YZZ= 0.0000 YYZ= -1.1645 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2053 YYYY= -313.5887 ZZZZ= -102.6029 XXXY= -0.0003 XXXZ= -16.8171 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.7331 ZZZY= -0.0001 XXYY= -122.2909 XXZZ= -82.8231 YYZZ= -71.9622 XXYZ= -0.0002 YYXZ= -4.1423 ZZXY= -0.0001 N-N= 2.239798428290D+02 E-N=-9.900844689146D+02 KE= 2.321600566497D+02 Exact polarizability: 76.068 0.000 80.746 -6.790 0.000 50.530 Approx polarizability: 130.564 0.000 137.840 -12.383 0.000 74.228 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 --- -524.8060 -7.6610 -0.0008 -0.0003 0.0003 8.8756 Low frequencies --- 19.4017 135.5697 203.7027 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9438838 3.0825169 0.8392791 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 -- -524.8056 135.5104 203.6893 Red. masses -- 8.2375 2.1650 3.9533 Frc consts -- 1.3367 0.0234 0.0966 IR Inten -- 5.8067 0.7211 0.9966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.10 -0.12 -0.09 -0.05 0.16 0.06 0.16 0.12 2 6 0.36 0.12 0.11 0.09 0.06 -0.05 -0.22 -0.12 -0.11 3 6 0.36 -0.12 0.11 -0.09 0.06 0.05 0.22 -0.12 0.11 4 6 -0.38 0.10 -0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.12 5 1 0.09 0.05 0.06 -0.06 -0.29 0.35 0.04 0.02 0.21 6 1 0.13 0.04 0.02 -0.21 0.20 0.29 -0.08 0.29 0.18 7 1 0.09 -0.05 0.06 0.06 -0.29 -0.35 -0.04 0.02 -0.21 8 1 0.13 -0.04 0.02 0.21 0.20 -0.29 0.08 0.29 -0.18 9 1 0.24 -0.10 0.06 -0.10 0.06 0.13 0.31 -0.13 0.15 10 1 0.24 0.10 0.06 0.10 0.06 -0.13 -0.31 -0.13 -0.15 11 6 0.01 -0.07 0.02 -0.02 -0.02 0.04 0.10 -0.05 0.06 12 1 -0.09 0.01 -0.09 -0.03 -0.09 0.08 0.21 -0.04 0.13 13 6 0.01 0.07 0.02 0.02 -0.02 -0.04 -0.10 -0.05 -0.06 14 1 -0.09 -0.01 -0.09 0.03 -0.09 -0.08 -0.21 -0.04 -0.13 15 1 -0.18 -0.03 -0.14 0.10 0.13 -0.02 0.00 -0.07 -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 -- 284.4614 377.0669 404.6135 Red. masses -- 2.7207 2.5725 2.8913 Frc consts -- 0.1297 0.2155 0.2789 IR Inten -- 0.3305 0.1089 2.3336 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 -0.10 0.07 2 6 0.05 -0.04 0.16 0.02 0.22 -0.03 0.04 0.04 0.02 3 6 0.05 0.04 0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 4 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 5 1 -0.01 0.00 -0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 6 1 0.27 0.01 -0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 7 1 -0.01 0.00 -0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.07 8 1 0.27 -0.01 -0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 9 1 0.03 0.03 0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 10 1 0.03 -0.03 0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 11 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 0.02 0.06 0.05 12 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 0.15 0.02 0.16 13 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 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 0.15 0.00 0.47 0.06 0.29 0.09 0.13 16 1 0.14 0.14 0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.4171 591.1695 623.7908 Red. masses -- 2.5089 2.0014 1.0935 Frc consts -- 0.3555 0.4121 0.2507 IR Inten -- 0.6186 0.0136 1.6125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 2 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 3 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 4 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 5 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 6 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 7 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 8 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 9 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 10 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 11 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 12 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 13 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 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 0.08 -0.48 -0.21 -0.02 -0.02 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 -- 696.6657 782.3654 815.0998 Red. masses -- 1.2074 1.5043 1.1177 Frc consts -- 0.3453 0.5425 0.4375 IR Inten -- 24.2184 0.5132 0.1675 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 2 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.02 3 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.02 4 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 5 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 6 1 0.02 0.00 0.01 0.02 0.01 0.03 0.33 -0.05 0.06 7 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 8 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.33 0.05 0.06 9 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 10 1 0.32 0.09 0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 11 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 12 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 13 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 14 1 0.37 0.05 0.29 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 -0.15 -0.19 16 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 855.1340 910.1610 951.5796 Red. masses -- 1.0297 1.1534 1.3763 Frc consts -- 0.4436 0.5629 0.7343 IR Inten -- 0.2467 13.8149 17.0500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.07 0.01 0.02 0.02 0.01 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 4 6 -0.01 -0.01 0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 5 1 0.12 0.43 -0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 6 1 -0.08 -0.43 -0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 7 1 0.12 -0.43 -0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 8 1 -0.08 0.43 -0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 9 1 0.08 -0.01 0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 10 1 0.08 0.01 0.03 0.27 0.04 0.16 -0.08 0.13 0.42 11 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 12 1 0.00 0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 13 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 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 -- 971.4952 984.4671 992.4180 Red. masses -- 1.2869 1.3178 1.1327 Frc consts -- 0.7156 0.7525 0.6573 IR Inten -- 0.1592 2.8279 1.9839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 2 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.03 -0.01 -0.02 3 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.03 -0.01 0.02 4 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 5 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.30 0.05 -0.16 6 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 7 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.30 0.05 0.16 8 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 9 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.14 0.01 -0.05 10 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 11 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 12 1 -0.30 0.07 -0.16 -0.25 0.04 -0.18 -0.12 -0.01 -0.06 13 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 14 1 -0.30 -0.07 -0.16 0.25 0.04 0.18 0.12 -0.01 0.06 15 1 -0.20 0.06 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 16 1 -0.20 -0.06 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 19 20 21 A A A Frequencies -- 1010.8157 1016.7470 1110.2969 Red. masses -- 1.1860 1.1253 1.6498 Frc consts -- 0.7140 0.6854 1.1983 IR Inten -- 27.9143 5.3765 1.4944 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.02 0.00 -0.03 0.01 -0.01 0.00 2 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 0.07 -0.03 -0.05 3 6 0.06 0.02 0.03 0.02 -0.02 0.00 0.07 0.03 -0.05 4 6 0.05 0.00 0.02 0.02 0.00 0.03 0.01 0.01 0.00 5 1 -0.28 -0.09 -0.11 0.22 0.02 0.10 -0.08 -0.04 -0.03 6 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 -0.05 -0.04 -0.02 7 1 -0.28 0.09 -0.11 -0.22 0.02 -0.10 -0.08 0.04 -0.03 8 1 -0.30 0.13 -0.09 0.13 0.02 0.03 -0.05 0.04 -0.02 9 1 -0.09 0.06 -0.19 0.01 -0.03 0.08 -0.15 0.05 -0.01 10 1 -0.09 -0.06 -0.19 -0.01 -0.03 -0.08 -0.15 -0.05 -0.01 11 6 -0.01 0.01 -0.01 0.04 0.01 0.04 -0.08 0.10 0.07 12 1 -0.08 -0.07 -0.01 -0.39 0.08 -0.31 0.16 0.55 -0.04 13 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 -0.08 -0.10 0.07 14 1 -0.08 0.07 -0.01 0.39 0.08 0.31 0.16 -0.55 -0.04 15 1 -0.45 0.02 -0.13 0.34 0.11 0.18 0.18 -0.25 -0.10 16 1 -0.45 -0.02 -0.13 -0.34 0.11 -0.18 0.18 0.25 -0.10 22 23 24 A A A Frequencies -- 1114.5953 1255.4175 1260.6120 Red. masses -- 1.5299 1.4109 1.7924 Frc consts -- 1.1198 1.3102 1.6782 IR Inten -- 0.4972 0.0408 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 2 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 3 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 4 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 5 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 6 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 7 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 8 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 9 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 10 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 11 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 12 1 -0.12 -0.32 0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 13 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 14 1 0.12 -0.32 -0.02 -0.06 0.09 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 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 25 26 27 A A A Frequencies -- 1281.3382 1326.9556 1454.9324 Red. masses -- 1.4706 1.5034 1.2176 Frc consts -- 1.4226 1.5596 1.5186 IR Inten -- 0.2751 1.5200 0.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 2 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 3 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 4 6 -0.01 0.00 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 5 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 6 1 0.02 0.09 0.03 0.08 -0.21 -0.05 -0.01 0.00 0.00 7 1 0.08 -0.12 0.00 0.05 0.20 0.09 0.01 0.00 0.00 8 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 0.01 0.00 0.00 9 1 0.05 -0.01 0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 10 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 11 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 0.05 0.06 -0.06 12 1 0.23 0.42 -0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 13 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 -0.05 0.06 0.06 14 1 -0.23 0.42 0.24 0.21 -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 -- 1492.4295 1514.3207 1567.9594 Red. masses -- 1.1082 1.6323 1.4347 Frc consts -- 1.4543 2.2054 2.0781 IR Inten -- 1.1775 6.8626 2.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 0.01 2 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.03 -0.05 -0.04 3 6 0.00 0.00 0.00 0.03 -0.01 -0.04 0.03 0.05 -0.04 4 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 0.01 5 1 0.02 -0.38 0.31 0.03 -0.11 0.10 -0.03 0.27 -0.27 6 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 -0.18 0.27 0.20 7 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 -0.03 -0.27 -0.27 8 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 -0.18 -0.27 0.20 9 1 0.00 0.00 0.00 -0.27 -0.05 0.41 -0.10 0.02 0.26 10 1 0.00 0.00 0.00 -0.27 0.05 0.41 -0.10 -0.02 0.26 11 6 0.00 0.00 0.00 0.02 0.16 -0.01 -0.02 -0.05 0.02 12 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 0.04 0.06 -0.01 13 6 0.00 0.00 0.00 0.02 -0.16 -0.01 -0.02 0.05 0.02 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 -0.08 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 -- 1613.4999 1617.2773 3152.9857 Red. masses -- 2.4798 2.3660 1.0816 Frc consts -- 3.8037 3.6461 6.3350 IR Inten -- 1.3547 0.6234 4.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.09 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 3 6 -0.06 -0.09 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 4 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.21 -0.23 -0.01 0.00 -0.01 -0.02 0.02 0.03 6 1 -0.11 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 7 1 0.04 -0.21 -0.23 0.01 0.00 0.01 0.02 0.02 -0.03 8 1 -0.11 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 9 1 0.07 -0.07 -0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 10 1 0.07 0.07 -0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 11 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 12 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 13 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 14 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 15 1 0.06 -0.36 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 16 1 0.06 0.36 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3162.4893 3163.3561 3170.6503 Red. masses -- 1.0535 1.0647 1.0617 Frc consts -- 6.2076 6.2771 6.2886 IR Inten -- 2.9614 23.2644 26.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 3 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 5 1 0.24 -0.27 -0.41 -0.03 0.04 0.06 -0.08 0.09 0.14 6 1 -0.05 -0.19 0.33 0.01 0.03 -0.05 0.02 0.07 -0.12 7 1 -0.24 -0.27 0.41 -0.03 -0.04 0.06 0.08 0.09 -0.14 8 1 0.05 -0.19 -0.33 0.01 -0.03 -0.05 -0.02 0.07 0.12 9 1 0.01 0.15 0.02 0.02 0.48 0.06 0.02 0.51 0.06 10 1 -0.01 0.15 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 11 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 12 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 13 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 14 1 0.05 0.05 -0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 15 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 16 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 37 38 39 A A A Frequencies -- 3174.7190 3177.7065 3239.4167 Red. masses -- 1.0667 1.0829 1.1144 Frc consts -- 6.3341 6.4427 6.8898 IR Inten -- 10.7007 7.4460 1.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.02 -0.02 4 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 0.06 5 1 -0.24 0.26 0.40 -0.06 0.07 0.10 -0.17 0.19 0.27 6 1 0.05 0.20 -0.36 0.01 0.06 -0.10 -0.06 -0.27 0.46 7 1 -0.24 -0.26 0.40 -0.06 -0.07 0.10 0.17 0.19 -0.27 8 1 0.05 -0.20 -0.36 0.01 -0.06 -0.10 0.06 -0.27 -0.46 9 1 0.00 -0.01 0.00 -0.01 -0.28 -0.03 0.01 0.16 0.02 10 1 0.00 0.01 0.00 -0.01 0.28 -0.03 -0.01 0.16 -0.01 11 6 0.01 -0.01 -0.01 -0.03 0.02 0.03 0.00 0.00 0.00 12 1 -0.10 0.09 0.14 0.28 -0.26 -0.40 -0.01 0.01 0.02 13 6 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.00 0.00 0.00 14 1 -0.10 -0.09 0.14 0.28 0.26 -0.40 0.01 0.01 -0.02 15 1 0.01 0.02 -0.04 -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 0.07 0.17 40 41 42 A A A Frequencies -- 3245.0357 3247.5054 3263.7544 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9138 6.9221 7.0088 IR Inten -- 8.1937 15.9102 22.2422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 2 6 -0.01 -0.05 0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 -0.01 0.05 0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 4 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.07 5 1 -0.02 0.02 0.02 0.07 -0.08 -0.12 0.19 -0.22 -0.31 6 1 -0.01 -0.04 0.07 0.02 0.10 -0.17 0.06 0.28 -0.48 7 1 -0.02 -0.02 0.02 -0.07 -0.08 0.12 0.19 0.22 -0.31 8 1 -0.01 0.04 0.07 -0.02 0.10 0.17 0.06 -0.28 -0.48 9 1 -0.03 -0.42 -0.04 0.02 0.38 0.03 0.00 -0.05 0.00 10 1 -0.03 0.42 -0.04 -0.02 0.38 -0.03 0.00 0.05 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.04 -0.06 -0.03 0.03 0.05 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.04 -0.06 0.03 0.03 -0.05 0.00 0.00 -0.01 15 1 0.17 0.19 -0.48 0.16 0.18 -0.47 0.02 0.02 -0.06 16 1 0.17 -0.19 -0.49 -0.16 0.18 0.47 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 415.80664 521.93577 800.19926 X 0.99977 0.00000 -0.02154 Y 0.00000 1.00000 0.00000 Z 0.02154 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34034 3.45778 2.25536 1 imaginary frequencies ignored. Zero-point vibrational energy 369077.4 (Joules/Mol) 88.21161 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.97 293.06 409.28 542.51 582.15 (Kelvin) 705.60 850.56 897.49 1002.35 1125.65 1172.75 1230.35 1309.52 1369.11 1397.76 1416.43 1427.87 1454.34 1462.87 1597.47 1603.65 1806.26 1813.74 1843.56 1909.19 2093.32 2147.27 2178.77 2255.94 2321.46 2326.90 4536.44 4550.11 4551.36 4561.85 4567.71 4572.01 4660.79 4668.88 4672.43 4695.81 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146993 Thermal correction to Enthalpy= 0.147937 Thermal correction to Gibbs Free Energy= 0.111005 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396904 Sum of electronic and thermal Enthalpies= -234.395959 Sum of electronic and thermal Free Energies= -234.432891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.807 77.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.462 18.845 11.946 Vibration 1 0.613 1.918 2.866 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 0.683 Vibration 7 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873318D-51 -51.058828 -117.567296 Total V=0 0.398709D+14 13.600656 31.316668 Vib (Bot) 0.200297D-63 -63.698325 -146.670813 Vib (Bot) 1 0.150231D+01 0.176758 0.407001 Vib (Bot) 2 0.977528D+00 -0.009871 -0.022729 Vib (Bot) 3 0.674280D+00 -0.171160 -0.394110 Vib (Bot) 4 0.480486D+00 -0.318319 -0.732956 Vib (Bot) 5 0.439018D+00 -0.357518 -0.823216 Vib (Bot) 6 0.337969D+00 -0.471124 -1.084802 Vib (Bot) 7 0.254875D+00 -0.593673 -1.366983 Vib (V=0) 0.914448D+01 0.961159 2.213150 Vib (V=0) 1 0.208333D+01 0.318757 0.733966 Vib (V=0) 2 0.159798D+01 0.203571 0.468740 Vib (V=0) 3 0.133944D+01 0.126922 0.292249 Vib (V=0) 4 0.119345D+01 0.076803 0.176845 Vib (V=0) 5 0.116538D+01 0.066469 0.153051 Vib (V=0) 6 0.110351D+01 0.042776 0.098495 Vib (V=0) 7 0.106121D+01 0.025803 0.059414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173700 11.912884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021722 0.000010461 0.000001282 2 6 0.000042457 0.000002933 -0.000036818 3 6 0.000043125 -0.000001197 -0.000036465 4 6 -0.000022813 -0.000011417 -0.000000459 5 1 0.000000065 0.000012184 0.000015353 6 1 0.000000962 0.000007794 -0.000024070 7 1 0.000001127 -0.000012332 0.000015957 8 1 -0.000000399 -0.000007302 -0.000024235 9 1 -0.000017886 -0.000010014 0.000003961 10 1 -0.000017852 0.000010124 0.000004125 11 6 -0.000015324 -0.000002896 0.000017234 12 1 0.000014947 -0.000011337 0.000000844 13 6 -0.000014746 0.000001846 0.000016948 14 1 0.000014805 0.000011302 0.000000932 15 1 -0.000003434 -0.000007755 0.000022757 16 1 -0.000003312 0.000007604 0.000022653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043125 RMS 0.000016746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034174 RMS 0.000010053 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 --- -0.03348 0.00164 0.00713 0.01126 0.01503 Eigenvalues --- 0.01734 0.01973 0.02216 0.02533 0.02566 Eigenvalues --- 0.02961 0.02973 0.03370 0.04375 0.04882 Eigenvalues --- 0.04978 0.05174 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06485 0.07457 0.09195 0.12113 Eigenvalues --- 0.12625 0.14230 0.16778 0.35303 0.35392 Eigenvalues --- 0.35952 0.35982 0.36011 0.36036 0.36209 Eigenvalues --- 0.36660 0.36695 0.36743 0.37584 0.46114 Eigenvalues --- 0.46313 0.50338 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D39 1 0.58138 0.58137 -0.18807 0.18807 0.17709 D23 D38 D24 A15 A9 1 -0.17708 0.15006 -0.15006 -0.11823 -0.11823 Angle between quadratic step and forces= 62.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026618 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29430 0.00002 0.00000 -0.00024 -0.00024 4.29405 R2 2.61898 0.00003 0.00000 0.00013 0.00013 2.61911 R3 2.05274 0.00002 0.00000 0.00004 0.00004 2.05278 R4 2.04875 0.00002 0.00000 0.00007 0.00007 2.04882 R5 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R6 2.61356 -0.00001 0.00000 0.00003 0.00003 2.61359 R7 2.04844 0.00002 0.00000 0.00007 0.00007 2.04852 R8 4.29429 0.00002 0.00000 -0.00024 -0.00024 4.29405 R9 2.05469 0.00001 0.00000 0.00003 0.00003 2.05471 R10 2.61356 -0.00001 0.00000 0.00003 0.00003 2.61359 R11 2.04845 0.00002 0.00000 0.00007 0.00007 2.04852 R12 2.05274 0.00002 0.00000 0.00004 0.00004 2.05278 R13 2.04875 0.00002 0.00000 0.00007 0.00007 2.04882 R14 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R15 2.65921 0.00001 0.00000 -0.00001 -0.00001 2.65920 R16 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 A1 1.90445 -0.00001 0.00000 0.00000 0.00000 1.90445 A2 1.58462 -0.00001 0.00000 -0.00019 -0.00019 1.58444 A3 1.59325 0.00001 0.00000 0.00029 0.00029 1.59354 A4 2.09411 0.00000 0.00000 0.00005 0.00005 2.09416 A5 2.09541 0.00000 0.00000 -0.00010 -0.00010 2.09531 A6 2.00994 0.00000 0.00000 0.00001 0.00002 2.00995 A7 1.82362 -0.00001 0.00000 -0.00018 -0.00018 1.82344 A8 1.78470 0.00002 0.00000 0.00030 0.00030 1.78500 A9 1.47759 -0.00001 0.00000 -0.00001 -0.00001 1.47758 A10 2.09470 0.00001 0.00000 0.00015 0.00015 2.09485 A11 1.99826 0.00000 0.00000 -0.00010 -0.00010 1.99816 A12 2.10605 -0.00001 0.00000 -0.00013 -0.00013 2.10592 A13 1.82363 -0.00001 0.00000 -0.00019 -0.00019 1.82344 A14 1.78470 0.00002 0.00000 0.00030 0.00030 1.78500 A15 1.47759 -0.00001 0.00000 -0.00001 -0.00001 1.47758 A16 2.09470 0.00001 0.00000 0.00015 0.00015 2.09485 A17 1.99826 0.00000 0.00000 -0.00010 -0.00010 1.99816 A18 2.10605 -0.00001 0.00000 -0.00013 -0.00013 2.10592 A19 1.90447 -0.00001 0.00000 -0.00002 -0.00002 1.90445 A20 2.09411 0.00000 0.00000 0.00005 0.00005 2.09416 A21 2.09541 0.00000 0.00000 -0.00010 -0.00010 2.09531 A22 1.58464 -0.00001 0.00000 -0.00020 -0.00020 1.58444 A23 1.59323 0.00001 0.00000 0.00031 0.00031 1.59354 A24 2.00994 0.00000 0.00000 0.00002 0.00002 2.00995 A25 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A26 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A27 2.05787 0.00000 0.00000 0.00005 0.00005 2.05793 A28 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A29 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A30 2.05787 0.00000 0.00000 0.00005 0.00005 2.05793 D1 3.05902 0.00001 0.00000 0.00008 0.00008 3.05910 D2 0.86351 -0.00001 0.00000 -0.00016 -0.00016 0.86336 D3 -1.23542 0.00000 0.00000 -0.00003 -0.00003 -1.23545 D4 -1.09033 0.00001 0.00000 0.00005 0.00005 -1.09027 D5 2.99736 -0.00001 0.00000 -0.00018 -0.00018 2.99717 D6 0.89842 0.00000 0.00000 -0.00005 -0.00005 0.89837 D7 0.92012 0.00001 0.00000 0.00007 0.00007 0.92019 D8 -1.27539 0.00000 0.00000 -0.00017 -0.00017 -1.27555 D9 2.90887 0.00000 0.00000 -0.00004 -0.00004 2.90883 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 1.78944 -0.00001 0.00000 -0.00023 -0.00023 1.78920 D12 -1.80085 -0.00001 0.00000 -0.00033 -0.00033 -1.80118 D13 -1.78942 0.00001 0.00000 0.00022 0.00022 -1.78920 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 2.69292 0.00000 0.00000 -0.00011 -0.00011 2.69281 D16 1.80086 0.00000 0.00000 0.00032 0.00032 1.80118 D17 -2.69288 0.00000 0.00000 0.00008 0.00008 -2.69281 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -1.01071 0.00001 0.00000 0.00023 0.00023 -1.01048 D20 1.89090 0.00001 0.00000 0.00042 0.00042 1.89132 D21 -3.01620 0.00001 0.00000 0.00016 0.00016 -3.01604 D22 -0.11459 0.00001 0.00000 0.00035 0.00035 -0.11424 D23 0.57818 0.00001 0.00000 0.00037 0.00037 0.57854 D24 -2.80340 0.00001 0.00000 0.00055 0.00055 -2.80285 D25 -3.05901 -0.00001 0.00000 -0.00009 -0.00009 -3.05910 D26 1.09032 -0.00001 0.00000 -0.00005 -0.00005 1.09027 D27 -0.92012 -0.00001 0.00000 -0.00007 -0.00007 -0.92019 D28 -0.86350 0.00001 0.00000 0.00014 0.00014 -0.86336 D29 -2.99735 0.00001 0.00000 0.00018 0.00018 -2.99717 D30 1.27539 0.00000 0.00000 0.00016 0.00016 1.27555 D31 1.23543 0.00000 0.00000 0.00002 0.00002 1.23544 D32 -0.89842 0.00000 0.00000 0.00005 0.00005 -0.89837 D33 -2.90886 0.00000 0.00000 0.00003 0.00003 -2.90883 D34 -1.89091 -0.00001 0.00000 -0.00041 -0.00041 -1.89132 D35 1.01070 -0.00001 0.00000 -0.00022 -0.00022 1.01048 D36 0.11459 -0.00001 0.00000 -0.00035 -0.00035 0.11424 D37 3.01620 -0.00001 0.00000 -0.00016 -0.00016 3.01604 D38 2.80339 -0.00001 0.00000 -0.00055 -0.00055 2.80285 D39 -0.57818 -0.00001 0.00000 -0.00036 -0.00036 -0.57854 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.90335 0.00000 0.00000 -0.00018 -0.00018 -2.90353 D42 2.90335 0.00000 0.00000 0.00018 0.00018 2.90353 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.817143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2724 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3859 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,13) 1.383 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2724 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,11) 1.383 -DE/DX = 0.0 ! ! R11 R(3,16) 1.084 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0863 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.117 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.7921 -DE/DX = 0.0 ! ! A3 A(2,1,6) 91.2866 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9837 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.0582 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.1609 -DE/DX = 0.0 ! ! A7 A(1,2,10) 104.486 -DE/DX = 0.0 ! ! A8 A(1,2,13) 102.256 -DE/DX = 0.0 ! ! A9 A(1,2,15) 84.6596 -DE/DX = 0.0 ! ! A10 A(10,2,13) 120.0172 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.4917 -DE/DX = 0.0 ! ! A12 A(13,2,15) 120.6678 -DE/DX = 0.0 ! ! A13 A(4,3,9) 104.4863 -DE/DX = 0.0 ! ! A14 A(4,3,11) 102.2558 -DE/DX = 0.0 ! ! A15 A(4,3,16) 84.6596 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.0173 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.4917 -DE/DX = 0.0 ! ! A18 A(11,3,16) 120.6677 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1181 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9836 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0582 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.7929 -DE/DX = 0.0 ! ! A23 A(3,4,8) 91.2853 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.1608 -DE/DX = 0.0 ! ! A25 A(3,11,12) 118.6673 -DE/DX = 0.0 ! ! A26 A(3,11,13) 122.0342 -DE/DX = 0.0 ! ! A27 A(12,11,13) 117.9074 -DE/DX = 0.0 ! ! A28 A(2,13,11) 122.0341 -DE/DX = 0.0 ! ! A29 A(2,13,14) 118.6674 -DE/DX = 0.0 ! ! A30 A(11,13,14) 117.9074 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.2687 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 49.4756 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -70.7844 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.4711 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 171.7358 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 51.4758 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.7189 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -73.0742 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 166.6658 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.5271 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.1812 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.526 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0014 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.2931 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1817 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.2909 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0008 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -57.9093 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 108.3408 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -172.8155 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -6.5654 -DE/DX = 0.0 ! ! D23 D(15,2,13,11) 33.127 -DE/DX = 0.0 ! ! D24 D(15,2,13,14) -160.6228 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2683 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.471 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.7188 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -49.475 -DE/DX = 0.0 ! ! D29 D(11,3,4,7) -171.7358 -DE/DX = 0.0 ! ! D30 D(11,3,4,8) 73.0744 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 70.7849 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -51.4759 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -166.6657 -DE/DX = 0.0 ! ! D34 D(4,3,11,12) -108.3411 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 57.9089 -DE/DX = 0.0 ! ! D36 D(9,3,11,12) 6.5654 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 172.8154 -DE/DX = 0.0 ! ! D38 D(16,3,11,12) 160.6227 -DE/DX = 0.0 ! ! D39 D(16,3,11,13) -33.1273 -DE/DX = 0.0 ! ! D40 D(3,11,13,2) 0.0 -DE/DX = 0.0 ! ! D41 D(3,11,13,14) -166.3498 -DE/DX = 0.0 ! ! D42 D(12,11,13,2) 166.3497 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 15:44:25 2016.